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-44185.inp" -scrdir="./" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44186. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Jan-2021 ****************************************** ---------------------------------------------------------------------- #P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=full no sym 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=1/14; 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=4/14; 1/60=1/8(-6); 99/9=1/99; Leave Link 1 at Wed Jan 20 16:58:13 2021, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ----------- h2 molecule ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 h h 1 R Variables: R 0.5 Scan 70 0.05 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Wed Jan 20 16:58:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 1 0.500000 70 0.0500 A total of 71 points will be computed. Leave Link 108 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 4011.6408023 4011.6408023 Leave Link 202 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 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 Wed Jan 20 16:58:14 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= 8.37D-06 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.14562717830485 JPrj=0 DoOrth=F DoCkMO=T. Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01 Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= -7.07106781D-01 7.07106781D-01 Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.0000 S= 0.6180 Leave Link 401 at Wed Jan 20 16:58:15 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 Wed Jan 20 16:58:17 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12753973D+03 **** Warning!!: The largest beta MO coefficient is 0.12753973D+03 Leave Link 801 at Wed Jan 20 16:58:17 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=F DoScal=F NonHer=F 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 : 13.799078583165220 Root 2 : 14.903875127090720 Root 3 : 15.256280104554720 Root 4 : 16.907528101945680 Root 5 : 19.140319961841410 Root 6 : 19.140319961843030 Root 7 : 21.928381441167310 Root 8 : 21.928381441170050 Root 9 : 22.276882773142060 Root 10 : 25.256528148198810 Root 11 : 28.893894003389090 Root 12 : 29.230742898594830 Root 13 : 29.230742898597620 Root 14 : 29.828321540214770 Root 15 : 29.828321540216150 Root 16 : 30.034322667702030 Root 17 : 33.376516548403400 Root 18 : 36.428531350709920 Root 19 : 37.618593307161820 Root 20 : 38.296762653077030 Root 21 : 46.150934558799340 Root 22 : 49.390550814883570 Root 23 : 49.938030708086070 Root 24 : 49.938030708098370 Root 25 : 53.537324546341150 Root 26 : 53.537324546350030 Root 27 : 56.890711370044950 Root 28 : 56.890711786020950 Root 29 : 58.744552781581150 Root 30 : 58.744553063877570 Root 31 : 62.991338419611140 Root 32 : 64.977506096746070 Root 33 : 64.977506096753730 Root 34 : 65.278280880439870 Root 35 : 66.487421197853980 Root 36 : 66.487421197858910 Root 37 : 73.498793669909940 Root 38 : 73.498794572374090 Root 39 : 74.550994696393930 Root 40 : 74.550996409450280 Iteration 2 Dimension 80 NMult 40 NNew 40 CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40 JSym2X= 0. Root 1 not converged, maximum delta is 0.006864696208016 Root 2 not converged, maximum delta is 0.011141594290318 Root 3 not converged, maximum delta is 0.004606077254310 Root 4 not converged, maximum delta is 0.008309790498454 Root 5 not converged, maximum delta is 0.004860901115806 Root 6 not converged, maximum delta is 0.004860901115807 Root 7 not converged, maximum delta is 0.005248665480318 Root 8 not converged, maximum delta is 0.005248665480314 Root 9 not converged, maximum delta is 0.012662308368363 Root 10 not converged, maximum delta is 0.009558721706700 Excitation Energies [eV] at current iteration: Root 1 : 13.791355516163590 Change is -0.007723067001630 Root 2 : 14.885274597549370 Change is -0.018600529541353 Root 3 : 15.252586960043520 Change is -0.003693144511209 Root 4 : 16.895848353165250 Change is -0.011679748780438 Root 5 : 19.133632785658900 Change is -0.006687176182512 Root 6 : 19.133632785660510 Change is -0.006687176182521 Root 7 : 21.920343481339210 Change is -0.008037959828096 Root 8 : 21.920343481341980 Change is -0.008037959828075 Root 9 : 22.253533833119410 Change is -0.023348940022656 Root 10 : 25.241907561032440 Change is -0.014620587166372 Root 11 : 28.881850101224670 Change is -0.012043902164412 Root 12 : 29.224920502193160 Change is -0.005822396401667 Root 13 : 29.224920502195920 Change is -0.005822396401697 Root 14 : 29.826636533237280 Change is -0.001685006977490 Root 15 : 29.826636533238650 Change is -0.001685006977502 Root 16 : 30.026615363732460 Change is -0.007707303969575 Root 17 : 33.235762406844980 Change is -0.140754141558420 Root 18 : 36.421608215770470 Change is -0.006923134939453 Root 19 : 37.560154997611470 Change is -0.058438309550353 Root 20 : 38.276277706173860 Change is -0.020484946903176 Root 21 : 45.942530673177030 Change is -0.208403885622304 Root 22 : 49.377092568260790 Change is -0.013458246622773 Root 23 : 49.792857825455690 Change is -0.145172882630371 Root 24 : 49.792857825467750 Change is -0.145172882630625 Root 25 : 53.528551638057690 Change is -0.008772908283458 Root 26 : 53.528551638066700 Change is -0.008772908283325 Root 27 : 56.867788545944130 Change is -0.022922824100816 Root 28 : 56.867789128821860 Change is -0.022922657199094 Root 29 : 58.739267711732100 Change is -0.005285069849045 Root 30 : 58.739268004298000 Change is -0.005285059579569 Root 31 : 62.855046479376670 Change is -0.136291940234459 Root 32 : 64.875521097730240 Change is -0.101984999015823 Root 33 : 64.875521097737850 Change is -0.101984999015883 Root 34 : 65.211006994222500 Change is -0.067273886217354 Root 35 : 66.448176772452110 Change is -0.039244425401853 Root 36 : 66.448176772457030 Change is -0.039244425401865 Root 37 : 73.480897056207570 Change is -0.017896613702383 Root 38 : 73.480897989413050 Change is -0.017896582961033 Root 39 : 74.539691415214450 Change is -0.011303281179478 Root 40 : 74.539693122374970 Change is -0.011303287075303 Iteration 3 Dimension 90 NMult 80 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.115024851840073 Root 6 not converged, maximum delta is 0.115024851840076 Root 7 not converged, maximum delta is 0.007826721158048 Root 8 not converged, maximum delta is 0.007826721158054 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 13.791354878713920 Change is -0.000000637449665 Root 2 : 14.885273846950910 Change is -0.000000750598464 Root 3 : 15.252586896767420 Change is -0.000000063276098 Root 4 : 16.895848256984660 Change is -0.000000096180583 Root 5 : 19.133631984442000 Change is -0.000000801216896 Root 6 : 19.133631984443530 Change is -0.000000801216981 Root 7 : 21.920343322748610 Change is -0.000000158590606 Root 8 : 21.920343322751340 Change is -0.000000158590639 Root 9 : 22.253531144498310 Change is -0.000002688621098 Root 10 : 25.241907325244320 Change is -0.000000235788117 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.9297 0.8643 0.3230 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.9348 0.5214 0.0000 1.1457 0.6153 8 -0.5214 0.9348 0.0000 1.1457 0.6153 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.7281 0.5301 0.3278 Ground to excited state transition velocity dipole moments (Au): 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 -0.4615 0.2130 0.2534 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.6405 -0.3573 0.0000 0.5379 0.4452 8 0.3573 -0.6405 0.0000 0.5379 0.4452 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.5776 0.3337 0.2398 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.1688 -0.3026 0.0000 8 0.3026 0.1688 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 -0.4361 0.0000 0.0000 0.0000 4 -0.6050 -0.6050 -0.5445 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 -0.3026 -0.1688 8 0.0000 0.0000 0.0000 0.0000 0.1688 -0.3026 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.5458 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 -111.5823 111.5823 0.0000 0.0000 8 111.5823 -111.5823 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 -0.4291 0.4291 0.2861 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.5987 -0.1863 0.0000 0.7850 0.5234 8 -0.1863 -0.5987 0.0000 0.7850 0.5234 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.4206 0.4206 0.2804 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 13.7914 eV 89.90 nm f=0.0000 =2.000 1A -> 2A -0.68354 1A -> 6A -0.17642 1B -> 2B 0.68354 1B -> 6B 0.17642 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.594870347954 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 14.8853 eV 83.29 nm f=0.0000 =2.000 1A -> 3A -0.70166 1B -> 3B 0.70166 Excited state symmetry could not be determined. Excited State 3: 1.000-?Sym 15.2526 eV 81.29 nm f=0.3230 =0.000 1A -> 2A 0.70684 1B -> 2B 0.70684 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 16.8958 eV 73.38 nm f=0.0000 =0.000 1A -> 3A 0.70663 1B -> 3B 0.70663 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 19.1336 eV 64.80 nm f=0.0000 =2.000 1A -> 4A -0.32576 1A -> 5A -0.62507 1B -> 5B 0.70074 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 19.1336 eV 64.80 nm f=0.0000 =2.000 1A -> 4A 0.62507 1A -> 5A -0.32576 1B -> 4B 0.70074 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 21.9203 eV 56.56 nm f=0.6153 =0.000 1A -> 5A 0.70622 1B -> 4B 0.22457 1B -> 5B 0.67046 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 21.9203 eV 56.56 nm f=0.6153 =0.000 1A -> 4A 0.70622 1B -> 4B -0.67046 1B -> 5B 0.22457 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 22.2535 eV 55.71 nm f=0.0000 =2.000 1A -> 2A -0.18035 1A -> 6A 0.67738 1B -> 2B 0.18035 1B -> 6B -0.67738 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 25.2419 eV 49.12 nm f=0.3278 =0.000 1A -> 6A 0.70691 1B -> 6B 0.70691 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:58:27 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 -0.15318 0.00000 0.00000 21 9YY 0.00168 0.11650 -0.15318 0.00000 0.00000 22 9ZZ -0.00658 0.03319 -0.27322 0.00000 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00559 -0.01130 25 9YZ 0.00000 0.00000 0.00000 -0.01130 -0.00559 26 10XXX 0.00000 0.00000 0.00000 0.27356 -0.55246 27 10YYY 0.00000 0.00000 0.00000 -0.55246 -0.27356 28 10ZZZ 0.00726 -0.02911 -0.09845 0.00000 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.12234 -0.24707 30 10XXY 0.00000 0.00000 0.00000 -0.24707 -0.12234 31 10XXZ 0.00334 -0.00191 -0.02361 0.00000 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.12477 -0.25196 33 10YZZ 0.00000 0.00000 0.00000 -0.25196 -0.12477 34 10YYZ 0.00334 -0.00191 -0.02361 0.00000 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.09277 -0.02366 0.01204 0.00000 0.00000 37 2S 0.20682 0.23936 0.04586 0.00000 0.00000 38 3S 0.23356 3.51537 1.27101 0.00000 0.00000 39 4S 0.06929 -4.24799 -1.03334 0.00000 0.00000 40 5PX 0.00000 0.00000 0.00000 0.18662 -0.37687 41 5PY 0.00000 0.00000 0.00000 -0.37687 -0.18662 42 5PZ -0.01362 -0.04545 0.03509 0.00000 0.00000 43 6PX 0.00000 0.00000 0.00000 -0.66839 1.34980 44 6PY 0.00000 0.00000 0.00000 1.34980 0.66839 45 6PZ 0.01376 -0.10810 -0.08814 0.00000 0.00000 46 7PX 0.00000 0.00000 0.00000 0.34737 -0.70151 47 7PY 0.00000 0.00000 0.00000 -0.70151 -0.34737 48 7PZ -0.00728 -0.71012 0.14610 0.00000 0.00000 49 8XX 0.00071 -0.01691 -0.01763 0.00000 0.00000 50 8YY 0.00071 -0.01691 -0.01763 0.00000 0.00000 51 8ZZ 0.00361 0.00850 -0.04401 0.00000 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.10056 0.05028 0.05028 0.00000 2 2S 0.35945 0.17972 0.17972 0.00000 3 3S 0.43135 0.21568 0.21568 0.00000 4 4S 0.10102 0.05051 0.05051 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00449 0.00224 0.00224 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00699 -0.00350 -0.00350 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00367 0.00183 0.00183 0.00000 14 8XX 0.00078 0.00039 0.00039 0.00000 15 8YY 0.00078 0.00039 0.00039 0.00000 16 8ZZ 0.00456 0.00228 0.00228 0.00000 17 8XY 0.00000 0.00000 0.00000 0.00000 18 8XZ 0.00000 0.00000 0.00000 0.00000 19 8YZ 0.00000 0.00000 0.00000 0.00000 20 9XX 0.00197 0.00099 0.00099 0.00000 21 9YY 0.00197 0.00099 0.00099 0.00000 22 9ZZ -0.00910 -0.00455 -0.00455 0.00000 23 9XY 0.00000 0.00000 0.00000 0.00000 24 9XZ 0.00000 0.00000 0.00000 0.00000 25 9YZ 0.00000 0.00000 0.00000 0.00000 26 10XXX 0.00000 0.00000 0.00000 0.00000 27 10YYY 0.00000 0.00000 0.00000 0.00000 28 10ZZZ 0.00353 0.00177 0.00177 0.00000 29 10XYY 0.00000 0.00000 0.00000 0.00000 30 10XXY 0.00000 0.00000 0.00000 0.00000 31 10XXZ 0.00098 0.00049 0.00049 0.00000 32 10XZZ 0.00000 0.00000 0.00000 0.00000 33 10YZZ 0.00000 0.00000 0.00000 0.00000 34 10YYZ 0.00098 0.00049 0.00049 0.00000 35 10XYZ 0.00000 0.00000 0.00000 0.00000 36 2 H 1S 0.10056 0.05028 0.05028 0.00000 37 2S 0.35945 0.17972 0.17972 0.00000 38 3S 0.43135 0.21568 0.21568 0.00000 39 4S 0.10102 0.05051 0.05051 0.00000 40 5PX 0.00000 0.00000 0.00000 0.00000 41 5PY 0.00000 0.00000 0.00000 0.00000 42 5PZ 0.00449 0.00224 0.00224 0.00000 43 6PX 0.00000 0.00000 0.00000 0.00000 44 6PY 0.00000 0.00000 0.00000 0.00000 45 6PZ -0.00699 -0.00350 -0.00350 0.00000 46 7PX 0.00000 0.00000 0.00000 0.00000 47 7PY 0.00000 0.00000 0.00000 0.00000 48 7PZ 0.00367 0.00183 0.00183 0.00000 49 8XX 0.00078 0.00039 0.00039 0.00000 50 8YY 0.00078 0.00039 0.00039 0.00000 51 8ZZ 0.00456 0.00228 0.00228 0.00000 52 8XY 0.00000 0.00000 0.00000 0.00000 53 8XZ 0.00000 0.00000 0.00000 0.00000 54 8YZ 0.00000 0.00000 0.00000 0.00000 55 9XX 0.00197 0.00099 0.00099 0.00000 56 9YY 0.00197 0.00099 0.00099 0.00000 57 9ZZ -0.00910 -0.00455 -0.00455 0.00000 58 9XY 0.00000 0.00000 0.00000 0.00000 59 9XZ 0.00000 0.00000 0.00000 0.00000 60 9YZ 0.00000 0.00000 0.00000 0.00000 61 10XXX 0.00000 0.00000 0.00000 0.00000 62 10YYY 0.00000 0.00000 0.00000 0.00000 63 10ZZZ 0.00353 0.00177 0.00177 0.00000 64 10XYY 0.00000 0.00000 0.00000 0.00000 65 10XXY 0.00000 0.00000 0.00000 0.00000 66 10XXZ 0.00098 0.00049 0.00049 0.00000 67 10XZZ 0.00000 0.00000 0.00000 0.00000 68 10YZZ 0.00000 0.00000 0.00000 0.00000 69 10YYZ 0.00098 0.00049 0.00049 0.00000 70 10XYZ 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 H 0.550920 0.449080 2 H 0.449080 0.550920 Atomic-Atomic Spin Densities. 1 2 1 H 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 H 0.000000 0.000000 2 H 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 Electronic spatial extent (au): = 4.5034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7209 YY= -1.7209 ZZ= -1.4145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1021 YY= -0.1021 ZZ= 0.2043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0609 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4302 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.4809 YYYY= -1.4809 ZZZZ= -2.2821 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.4936 XXZZ= -0.6514 YYZZ= -0.6514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.058354417180D+00 E-N=-4.342505157889D+00 KE= 1.462387282779D+00 Orbital energies and kinetic energies (alpha): 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 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 Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 1 1.039349 Leave Link 108 at Wed Jan 20 16:58:28 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 0.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 3315.4056217 3315.4056217 Leave Link 202 at Wed Jan 20 16:58:28 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 0.9621403793 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 Wed Jan 20 16:58:28 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= 9.95D-06 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16975620431149 Leave Link 401 at Wed Jan 20 16:58:29 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=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 Wed Jan 20 16:58:30 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 Wed Jan 20 16:58:30 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 13.075843057330870 Root 2 : 14.549249154449840 Root 3 : 14.770971360653760 Root 4 : 16.602324230131260 Root 5 : 18.614454714256900 Root 6 : 18.614454714265670 Root 7 : 21.436195797061330 Root 8 : 21.436195797068170 Root 9 : 21.629525755822580 Root 10 : 25.106229875979780 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.011607554220354 Root 2 not converged, maximum delta is 0.008027719414978 Root 3 not converged, maximum delta is 0.019613707399301 Root 4 not converged, maximum delta is 0.011952868498934 Root 5 not converged, maximum delta is 0.001748717306800 Root 6 not converged, maximum delta is 0.001748717306790 Root 7 not converged, maximum delta is 0.001703032064774 Root 8 not converged, maximum delta is 0.001703032064567 Root 9 not converged, maximum delta is 0.034965083861786 Root 10 not converged, maximum delta is 0.089934182030193 Excitation Energies [eV] at current iteration: Root 1 : 13.064226750074110 Change is -0.011616307256763 Root 2 : 14.517516114246170 Change is -0.031733040203674 Root 3 : 14.741427037401810 Change is -0.029544323251956 Root 4 : 16.532986999745090 Change is -0.069337230386171 Root 5 : 18.613813546006920 Change is -0.000641168249983 Root 6 : 18.613813546015750 Change is -0.000641168249920 Root 7 : 21.434781550227320 Change is -0.001414246834012 Root 8 : 21.434781550234180 Change is -0.001414246833985 Root 9 : 21.494233671080650 Change is -0.135292084741930 Root 10 : 24.657838037194150 Change is -0.448391838785632 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002159241594596 Root 3 has converged. Root 4 not converged, maximum delta is 0.001846250882316 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.002807436897880 Root 10 not converged, maximum delta is 0.001566303791530 Excitation Energies [eV] at current iteration: Root 1 : 13.064198157490050 Change is -0.000028592584059 Root 2 : 14.517276409379830 Change is -0.000239704866336 Root 3 : 14.741419726788390 Change is -0.000007310613422 Root 4 : 16.532707397831660 Change is -0.000279601913425 Root 5 : 18.613808768531410 Change is -0.000004777475514 Root 6 : 18.613808768540230 Change is -0.000004777475523 Root 7 : 21.434779275813390 Change is -0.000002274413921 Root 8 : 21.434779275820260 Change is -0.000002274413921 Root 9 : 21.493794492592790 Change is -0.000439178487865 Root 10 : 24.657261446944250 Change is -0.000576590249896 Iteration 4 Dimension 34 NMult 30 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 13.064198150333250 Change is -0.000000007156801 Root 2 : 14.517274209912400 Change is -0.000002199467428 Root 3 : 14.741419726360910 Change is -0.000000000427475 Root 4 : 16.532704595628630 Change is -0.000002802203032 Root 5 : 18.613808768531400 Change is -0.000000000000006 Root 6 : 18.613808768540240 Change is 0.000000000000015 Root 7 : 21.434779275813400 Change is 0.000000000000006 Root 8 : 21.434779275820270 Change is 0.000000000000009 Root 9 : 21.493791686174020 Change is -0.000002806418764 Root 10 : 24.657261279554570 Change is -0.000000167389682 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): 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 0.9865 0.9732 0.3515 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 1.0201 0.4060 0.0000 1.2055 0.6331 8 -0.4060 1.0201 0.0000 1.2055 0.6331 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.7417 0.5501 0.3323 Ground to excited state transition velocity dipole moments (Au): 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 -0.4687 0.2197 0.2704 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.6790 -0.2702 0.0000 0.5341 0.4520 8 0.2702 -0.6790 0.0000 0.5341 0.4520 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.5656 0.3199 0.2353 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.1404 -0.3529 0.0000 8 0.3529 0.1404 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 -0.4872 0.0000 0.0000 0.0000 4 -0.6210 -0.6210 -0.5558 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 -0.3529 -0.1404 8 0.0000 0.0000 0.0000 0.0000 0.1404 -0.3529 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.5878 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 -101.3099 101.3099 0.0000 0.0000 8 101.3099 -101.3099 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 -0.4624 0.4624 0.3083 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.6927 -0.1097 0.0000 0.8024 0.5349 8 -0.1097 -0.6927 0.0000 0.8024 0.5349 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.4195 0.4195 0.2797 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 13.0642 eV 94.90 nm f=0.0000 =2.000 1A -> 2A -0.68125 1A -> 6A -0.18515 1B -> 2B 0.68125 1B -> 6B 0.18515 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.653203654114 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 14.5173 eV 85.40 nm f=0.0000 =2.000 1A -> 3A -0.70192 1B -> 3B 0.70192 Excited state symmetry could not be determined. Excited State 3: 1.000-?Sym 14.7414 eV 84.11 nm f=0.3515 =0.000 1A -> 2A 0.70688 1B -> 2B 0.70688 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 16.5327 eV 74.99 nm f=0.0000 =0.000 1A -> 3A 0.70664 1B -> 3B 0.70664 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 18.6138 eV 66.61 nm f=0.0000 =2.000 1A -> 4A -0.40362 1A -> 5A -0.57798 1B -> 4B 0.16233 1B -> 5B 0.68602 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 18.6138 eV 66.61 nm f=0.0000 =2.000 1A -> 4A 0.57798 1A -> 5A -0.40362 1B -> 4B 0.68602 1B -> 5B -0.16233 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 21.4348 eV 57.84 nm f=0.6331 =0.000 1A -> 4A 0.27739 1A -> 5A 0.65038 1B -> 4B 0.30041 1B -> 5B 0.64008 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 21.4348 eV 57.84 nm f=0.6331 =0.000 1A -> 4A 0.65038 1A -> 5A -0.27739 1B -> 4B -0.64008 1B -> 5B 0.30041 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 21.4938 eV 57.68 nm f=0.0000 =2.000 1A -> 2A -0.18887 1A -> 6A 0.67557 1B -> 2B 0.18887 1B -> 6B -0.67557 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 24.6573 eV 50.28 nm f=0.3323 =0.000 1A -> 6A 0.70696 1B -> 6B 0.70696 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 2 1.133836 Leave Link 108 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 Leave Link 202 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8819620143 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 Wed Jan 20 16:58:37 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 Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:58:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:58:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18340119273254 Leave Link 401 at Wed Jan 20 16:58:38 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=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 Wed Jan 20 16:58:39 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 Wed Jan 20 16:58:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 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 : 12.347498121669470 Root 2 : 14.199649094789630 Root 3 : 14.260268360126010 Root 4 : 16.238841391208950 Root 5 : 18.134026702188080 Root 6 : 18.134026702200880 Root 7 : 20.769140482480560 Root 8 : 20.982573039860810 Root 9 : 20.982573039873950 Root 10 : 24.099309106961520 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.008410890995558 Root 2 not converged, maximum delta is 0.006612736716834 Root 3 not converged, maximum delta is 0.009856021599992 Root 4 not converged, maximum delta is 0.008203005992642 Root 5 not converged, maximum delta is 0.001788512943078 Root 6 not converged, maximum delta is 0.001788512943021 Root 7 not converged, maximum delta is 0.019888263230434 Root 8 not converged, maximum delta is 0.001400205591483 Root 9 not converged, maximum delta is 0.001400205591364 Root 10 not converged, maximum delta is 0.033552720533559 Excitation Energies [eV] at current iteration: Root 1 : 12.340433865204520 Change is -0.007064256464959 Root 2 : 14.179620701408630 Change is -0.020028393381010 Root 3 : 14.252270036364870 Change is -0.007998323761139 Root 4 : 16.198795692777200 Change is -0.040045698431751 Root 5 : 18.133486843123600 Change is -0.000539859064486 Root 6 : 18.133486843136440 Change is -0.000539859064443 Root 7 : 20.715305074933510 Change is -0.053835407547049 Root 8 : 20.981777489990410 Change is -0.000795549870402 Root 9 : 20.981777490003580 Change is -0.000795549870363 Root 10 : 23.995765833801090 Change is -0.103543273160437 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001409619651045 Root 3 has converged. Root 4 not converged, maximum delta is 0.001326862600701 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.002928600314521 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003841488277069 Excitation Energies [eV] at current iteration: Root 1 : 12.340403184154700 Change is -0.000030681049819 Root 2 : 14.179480047943460 Change is -0.000140653465165 Root 3 : 14.252262970114430 Change is -0.000007066250440 Root 4 : 16.198651366061790 Change is -0.000144326715409 Root 5 : 18.133482940017320 Change is -0.000003903106272 Root 6 : 18.133482940030150 Change is -0.000003903106293 Root 7 : 20.714875381691380 Change is -0.000429693242124 Root 8 : 20.981776024742470 Change is -0.000001465247945 Root 9 : 20.981776024755620 Change is -0.000001465247966 Root 10 : 23.994997102626490 Change is -0.000768731174600 Iteration 4 Dimension 34 NMult 30 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 0.002108766814218 Root 9 not converged, maximum delta is 0.002108766814220 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 12.340403182270890 Change is -0.000000001883808 Root 2 : 14.179478516857120 Change is -0.000001531086340 Root 3 : 14.252262969698180 Change is -0.000000000416252 Root 4 : 16.198649870589420 Change is -0.000001495472362 Root 5 : 18.133482940017310 Change is -0.000000000000009 Root 6 : 18.133482940030130 Change is -0.000000000000015 Root 7 : 20.714874335255770 Change is -0.000001046435614 Root 8 : 20.981776024742450 Change is -0.000000000000018 Root 9 : 20.981776024755610 Change is -0.000000000000006 Root 10 : 23.994996186997330 Change is -0.000000915629159 Convergence on energies, max DE= 1.53D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 1.0439 1.0898 0.3805 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.0993 0.2362 0.0000 1.2642 0.6499 9 -0.2362 1.0993 0.0000 1.2642 0.6499 10 0.0000 0.0000 0.7511 0.5642 0.3317 Ground to excited state transition velocity dipole moments (Au): 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 -0.4744 0.2251 0.2865 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7115 -0.1529 0.0000 0.5296 0.4579 9 0.1529 -0.7115 0.0000 0.5296 0.4579 10 0.0000 0.0000 -0.5478 0.3000 0.2268 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0867 -0.4034 0.0000 9 0.4034 0.0867 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 -0.5379 0.0000 0.0000 0.0000 4 -0.6369 -0.6369 -0.5664 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 -0.4034 -0.0867 9 0.0000 0.0000 0.0000 0.0000 0.0867 -0.4034 10 0.0000 0.0000 -0.6211 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 -67.3725 67.3725 0.0000 0.0000 9 67.3725 -67.3725 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 -0.4953 0.4953 0.3302 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7821 -0.0361 0.0000 0.8182 0.5455 9 -0.0361 -0.7821 0.0000 0.8182 0.5455 10 0.0000 0.0000 -0.4114 0.4114 0.2743 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 12.3404 eV 100.47 nm f=0.0000 =2.000 1A -> 2A -0.67873 1A -> 6A -0.19402 1B -> 2B 0.67873 1B -> 6B 0.19402 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.699555760058 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 14.1795 eV 87.44 nm f=0.0000 =2.000 1A -> 3A -0.70216 1B -> 3B 0.70216 Excited state symmetry could not be determined. Excited State 3: 1.000-?Sym 14.2523 eV 86.99 nm f=0.3805 =0.000 1A -> 2A 0.70683 1B -> 2B 0.70683 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 16.1986 eV 76.54 nm f=0.0000 =0.000 1A -> 3A 0.70665 1B -> 3B 0.70665 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 18.1335 eV 68.37 nm f=0.0000 =2.000 1A -> 4A -0.38332 1A -> 5A -0.59177 1B -> 4B 0.49516 1B -> 5B 0.50193 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 18.1335 eV 68.37 nm f=0.0000 =2.000 1A -> 4A -0.59177 1A -> 5A 0.38332 1B -> 4B -0.50193 1B -> 5B 0.49516 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 20.7149 eV 59.85 nm f=0.0000 =2.000 1A -> 2A -0.19772 1A -> 6A 0.67332 1B -> 2B 0.19772 1B -> 6B -0.67332 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.9818 eV 59.09 nm f=0.6499 =0.000 1A -> 4A 0.44342 1A -> 5A 0.55075 1B -> 4B 0.44215 1B -> 5B 0.55177 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.9818 eV 59.09 nm f=0.6499 =0.000 1A -> 4A -0.55075 1A -> 5A 0.44342 1B -> 4B 0.55177 1B -> 5B -0.44215 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 23.9950 eV 51.67 nm f=0.3317 =0.000 1A -> 6A 0.70692 1B -> 6B 0.70692 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:58:45 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 3 1.228322 Leave Link 108 at Wed Jan 20 16:58:45 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 0.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2373.7519540 2373.7519540 Leave Link 202 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8141187824 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 Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.59D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18977491972860 Leave Link 401 at Wed Jan 20 16:58:46 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=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 Wed Jan 20 16:58:47 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 0.99871353D+02 **** Warning!!: The largest beta MO coefficient is 0.99871353D+02 Leave Link 801 at Wed Jan 20 16:58:47 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 2 was old state 3 New state 3 was old state 2 Excitation Energies [eV] at current iteration: Root 1 : 11.624912294563860 Root 2 : 13.793053568862740 Root 3 : 13.885898902195880 Root 4 : 15.921076673898410 Root 5 : 17.690936436709120 Root 6 : 17.690936436712850 Root 7 : 20.080972251079370 Root 8 : 20.559842406042520 Root 9 : 20.559842406049340 Root 10 : 23.484857011105250 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.005356132427318 Root 2 not converged, maximum delta is 0.005449365837024 Root 3 not converged, maximum delta is 0.006466336103709 Root 4 not converged, maximum delta is 0.006359799957262 Root 5 not converged, maximum delta is 0.006769956334574 Root 6 not converged, maximum delta is 0.006769956334550 Root 7 not converged, maximum delta is 0.032411175061309 Root 8 not converged, maximum delta is 0.002309648569747 Root 9 not converged, maximum delta is 0.002309648569745 Root 10 not converged, maximum delta is 0.040208629549166 Excitation Energies [eV] at current iteration: Root 1 : 11.620732371732180 Change is -0.004179922831680 Root 2 : 13.784378341803390 Change is -0.008675227059349 Root 3 : 13.870692894899200 Change is -0.015206007296685 Root 4 : 15.893320653690460 Change is -0.027756020207948 Root 5 : 17.690472365579210 Change is -0.000464071129907 Root 6 : 17.690472365582960 Change is -0.000464071129898 Root 7 : 19.939171661931380 Change is -0.141800589147991 Root 8 : 20.559413023096240 Change is -0.000429382946276 Root 9 : 20.559413023103030 Change is -0.000429382946306 Root 10 : 23.276673966612360 Change is -0.208183044492894 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001068264463164 Root 4 not converged, maximum delta is 0.001063499101692 Root 5 not converged, maximum delta is 0.001368477705049 Root 6 not converged, maximum delta is 0.001368477705049 Root 7 not converged, maximum delta is 0.002550173436674 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002283693827177 Excitation Energies [eV] at current iteration: Root 1 : 11.620725806848220 Change is -0.000006564883969 Root 2 : 13.784374185468610 Change is -0.000004156334775 Root 3 : 13.870584811936090 Change is -0.000108082963107 Root 4 : 15.893226418582800 Change is -0.000094235107669 Root 5 : 17.690469172109970 Change is -0.000003193469245 Root 6 : 17.690469172113670 Change is -0.000003193469282 Root 7 : 19.938520819516800 Change is -0.000650842414585 Root 8 : 20.559412076248570 Change is -0.000000946847672 Root 9 : 20.559412076255420 Change is -0.000000946847614 Root 10 : 23.276220647408320 Change is -0.000453319204042 Iteration 4 Dimension 36 NMult 30 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 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 11.620725805051810 Change is -0.000000001796401 Root 2 : 13.784374185468400 Change is -0.000000000000211 Root 3 : 13.870583595774240 Change is -0.000001216161855 Root 4 : 15.893225408036420 Change is -0.000001010546378 Root 5 : 17.690469170386980 Change is -0.000000001722986 Root 6 : 17.690469170390720 Change is -0.000000001722950 Root 7 : 19.938520137107550 Change is -0.000000682409251 Root 8 : 20.559412076185970 Change is -0.000000000062603 Root 9 : 20.559412076192770 Change is -0.000000000062651 Root 10 : 23.276218467466630 Change is -0.000002179941687 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.1019 1.2142 0.4100 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1488 0.0418 0.0000 1.3214 0.6656 9 -0.0418 1.1488 0.0000 1.3214 0.6656 10 0.0000 0.0000 0.7568 0.5727 0.3266 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4787 0.2292 0.3016 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7238 -0.0263 0.0000 0.5246 0.4629 9 0.0263 -0.7238 0.0000 0.5246 0.4629 10 0.0000 0.0000 -0.5255 0.2762 0.2152 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0162 -0.4446 0.0000 9 0.4446 0.0162 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 -0.5880 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6525 -0.6525 -0.5768 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 -0.4446 -0.0162 9 0.0000 0.0000 0.0000 0.0000 0.0162 -0.4446 10 0.0000 0.0000 -0.6455 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 -13.1265 13.1265 0.0000 0.0000 9 13.1265 -13.1265 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 -0.5275 0.5275 0.3517 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8315 -0.0011 0.0000 0.8326 0.5551 9 -0.0011 -0.8315 0.0000 0.8326 0.5551 10 0.0000 0.0000 -0.3977 0.3977 0.2651 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 11.6207 eV 106.69 nm f=0.0000 =2.000 1A -> 2A -0.67613 1A -> 6A 0.20253 1B -> 2B 0.67613 1B -> 6B -0.20253 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.737325185401 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 13.7844 eV 89.95 nm f=0.4100 =0.000 1A -> 2A 0.70667 1B -> 2B 0.70667 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.8706 eV 89.39 nm f=0.0000 =2.000 1A -> 3A -0.70239 1B -> 3B 0.70239 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.8932 eV 78.01 nm f=0.0000 =0.000 1A -> 3A 0.70666 1B -> 3B 0.70666 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.6905 eV 70.09 nm f=0.0000 =2.000 1A -> 4A -0.67939 1A -> 5A -0.18895 1B -> 4B 0.46925 1B -> 5B -0.52638 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.6905 eV 70.09 nm f=0.0000 =2.000 1A -> 4A -0.18895 1A -> 5A 0.67939 1B -> 4B -0.52638 1B -> 5B -0.46925 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 19.9385 eV 62.18 nm f=0.0000 =2.000 1A -> 2A -0.20639 1A -> 6A -0.67082 1B -> 2B 0.20639 1B -> 6B 0.67082 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.5594 eV 60.31 nm f=0.6656 =0.000 1A -> 4A 0.55171 1A -> 5A 0.44222 1B -> 4B 0.64023 1B -> 5B -0.30009 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.5594 eV 60.31 nm f=0.6656 =0.000 1A -> 4A -0.44222 1A -> 5A 0.55171 1B -> 4B 0.30009 1B -> 5B 0.64023 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 23.2762 eV 53.27 nm f=0.3266 =0.000 1A -> 6A -0.70678 1B -> 6B -0.70678 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 4 1.322808 Leave Link 108 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114 Leave Link 202 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7559674408 Hartrees. IExCor= 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 Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.27D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.19105777159445 Leave Link 401 at Wed Jan 20 16:58:54 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=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 Wed Jan 20 16:58:56 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 Wed Jan 20 16:58:56 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 10.910987834013320 Root 2 : 13.371969489538560 Root 3 : 13.601206645592550 Root 4 : 15.634760046515140 Root 5 : 17.283003083507510 Root 6 : 17.283003083512360 Root 7 : 19.539222715435180 Root 8 : 20.166141173511440 Root 9 : 20.166141173516190 Root 10 : 23.347155887933190 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.003804627253966 Root 2 not converged, maximum delta is 0.013429576549232 Root 3 not converged, maximum delta is 0.006279434119029 Root 4 not converged, maximum delta is 0.005326462978630 Root 5 not converged, maximum delta is 0.002511621453215 Root 6 not converged, maximum delta is 0.002511621453212 Root 7 not converged, maximum delta is 0.052658831743864 Root 8 not converged, maximum delta is 0.001186979757077 Root 9 not converged, maximum delta is 0.001186979757154 Root 10 not converged, maximum delta is 0.092573591615029 Excitation Energies [eV] at current iteration: Root 1 : 10.906989925069990 Change is -0.003997908943335 Root 2 : 13.338872659944210 Change is -0.033096829594351 Root 3 : 13.588602003582350 Change is -0.012604642010203 Root 4 : 15.614218161814810 Change is -0.020541884700332 Root 5 : 17.282558380365240 Change is -0.000444703142278 Root 6 : 17.282558380370060 Change is -0.000444703142299 Root 7 : 19.203133188232870 Change is -0.336089527202315 Root 8 : 20.165855871864840 Change is -0.000285301646598 Root 9 : 20.165855871869580 Change is -0.000285301646613 Root 10 : 22.557735908160480 Change is -0.789419979772718 Iteration 3 Dimension 30 NMult 20 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 0.001459775781581 Root 6 not converged, maximum delta is 0.001459775781586 Root 7 not converged, maximum delta is 0.004319806477344 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002460416499621 Excitation Energies [eV] at current iteration: Root 1 : 10.906984198098880 Change is -0.000005726971110 Root 2 : 13.338853280351030 Change is -0.000019379593178 Root 3 : 13.588509385365280 Change is -0.000092618217071 Root 4 : 15.614148329319180 Change is -0.000069832495628 Root 5 : 17.282555476343080 Change is -0.000002904022155 Root 6 : 17.282555476347900 Change is -0.000002904022168 Root 7 : 19.200785401211090 Change is -0.002347787021784 Root 8 : 20.165855292913340 Change is -0.000000578951499 Root 9 : 20.165855292918010 Change is -0.000000578951565 Root 10 : 22.556680403304500 Change is -0.001055504855971 Iteration 4 Dimension 34 NMult 30 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 0.001322139151148 Root 9 not converged, maximum delta is 0.001322139151149 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.906984197818820 Change is -0.000000000280058 Root 2 : 13.338853240352420 Change is -0.000000039998606 Root 3 : 13.588509385365360 Change is 0.000000000000079 Root 4 : 15.614148329319150 Change is -0.000000000000030 Root 5 : 17.282555474740590 Change is -0.000000001602494 Root 6 : 17.282555474745330 Change is -0.000000001602572 Root 7 : 19.200779645486780 Change is -0.000005755724300 Root 8 : 20.165855292909630 Change is -0.000000000003707 Root 9 : 20.165855292914390 Change is -0.000000000003625 Root 10 : 22.556679003128750 Change is -0.000001400175760 Convergence on energies, max DE= 5.76D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 1.1608 1.3476 0.4404 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1703 0.0846 0.0000 1.3769 0.6802 9 -0.0846 1.1703 0.0000 1.3769 0.6802 10 0.0000 0.0000 0.7593 0.5765 0.3186 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4819 0.2322 0.3158 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7187 -0.0519 0.0000 0.5193 0.4671 9 0.0519 -0.7187 0.0000 0.5193 0.4671 10 0.0000 0.0000 -0.5007 0.2507 0.2016 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0343 -0.4754 0.0000 9 0.4754 0.0343 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 -0.6374 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6677 -0.6677 -0.5871 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 -0.4754 -0.0343 9 0.0000 0.0000 0.0000 0.0000 0.0343 -0.4754 10 0.0000 0.0000 -0.6623 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 -28.4287 28.4287 0.0000 0.0000 9 28.4287 -28.4287 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 -0.5594 0.5594 0.3729 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8412 -0.0044 0.0000 0.8456 0.5637 9 -0.0044 -0.8412 0.0000 0.8456 0.5637 10 0.0000 0.0000 -0.3801 0.3801 0.2534 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 10.9070 eV 113.67 nm f=0.0000 =2.000 1A -> 2A -0.67375 1A -> 6A 0.20989 1B -> 2B 0.67375 1B -> 6B -0.20989 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.768809234247 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 13.3389 eV 92.95 nm f=0.4404 =0.000 1A -> 2A 0.70637 1B -> 2B 0.70637 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.5885 eV 91.24 nm f=0.0000 =2.000 1A -> 3A -0.70263 1B -> 3B 0.70263 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.6141 eV 79.41 nm f=0.0000 =0.000 1A -> 3A 0.70667 1B -> 3B 0.70667 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 17.2826 eV 71.74 nm f=0.0000 =2.000 1A -> 5A -0.70155 1B -> 4B 0.70482 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 17.2826 eV 71.74 nm f=0.0000 =2.000 1A -> 4A 0.70155 1B -> 5B -0.70482 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 19.2008 eV 64.57 nm f=0.0000 =2.000 1A -> 2A -0.21394 1A -> 6A -0.66853 1B -> 2B 0.21394 1B -> 6B 0.66853 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 20.1659 eV 61.48 nm f=0.6802 =0.000 1A -> 4A 0.33663 1A -> 5A 0.62179 1B -> 4B 0.59796 1B -> 5B 0.37734 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 20.1659 eV 61.48 nm f=0.6802 =0.000 1A -> 4A 0.62179 1A -> 5A -0.33663 1B -> 4B -0.37734 1B -> 5B 0.59796 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 22.5567 eV 54.97 nm f=0.3186 =0.000 1A -> 6A -0.70651 1B -> 6B -0.70651 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 5 1.417295 Leave Link 108 at Wed Jan 20 16:59:02 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 0.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1782.9514677 1782.9514677 Leave Link 202 at Wed Jan 20 16:59:02 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 0.7055696115 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 Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.24D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18876175709692 Leave Link 401 at Wed Jan 20 16:59:03 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=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 Wed Jan 20 16:59:04 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 Wed Jan 20 16:59:04 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 10.205578032210020 Root 2 : 12.952082637559990 Root 3 : 13.340901240085170 Root 4 : 15.372959031834060 Root 5 : 16.908041057355210 Root 6 : 16.908041057359800 Root 7 : 18.863086401077920 Root 8 : 19.799544267124680 Root 9 : 19.799544267131120 Root 10 : 22.747300877318970 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.004282326251409 Root 2 not converged, maximum delta is 0.015107201198816 Root 3 not converged, maximum delta is 0.006123279421420 Root 4 not converged, maximum delta is 0.004565739191609 Root 5 not converged, maximum delta is 0.001656638897949 Root 6 not converged, maximum delta is 0.001656638897904 Root 7 not converged, maximum delta is 0.048956057224821 Root 8 not converged, maximum delta is 0.001456156362328 Root 9 not converged, maximum delta is 0.001456156362330 Root 10 not converged, maximum delta is 0.094271884194822 Excitation Energies [eV] at current iteration: Root 1 : 10.201498163292330 Change is -0.004079868917685 Root 2 : 12.915783667031050 Change is -0.036298970528939 Root 3 : 13.330799413186620 Change is -0.010101826898548 Root 4 : 15.358140978347380 Change is -0.014818053486679 Root 5 : 16.907532168201520 Change is -0.000508889153693 Root 6 : 16.907532168206070 Change is -0.000508889153726 Root 7 : 18.523201755404930 Change is -0.339884645672991 Root 8 : 19.799303141617610 Change is -0.000241125507072 Root 9 : 19.799303141624060 Change is -0.000241125507054 Root 10 : 21.870556324650390 Change is -0.876744552668571 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 806870 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 0.001141940027512 Root 6 not converged, maximum delta is 0.001141940027515 Root 7 not converged, maximum delta is 0.004160360183715 Root 8 not converged, maximum delta is 0.002120702895148 Root 9 not converged, maximum delta is 0.002120702895138 Root 10 not converged, maximum delta is 0.002608887652221 Excitation Energies [eV] at current iteration: Root 1 : 10.201490543860720 Change is -0.000007619431610 Root 2 : 12.915757670209820 Change is -0.000025996821225 Root 3 : 13.330717939561750 Change is -0.000081473624878 Root 4 : 15.358086533036070 Change is -0.000054445311310 Root 5 : 16.907528689329830 Change is -0.000003478871684 Root 6 : 16.907528689334440 Change is -0.000003478871629 Root 7 : 18.520278121835830 Change is -0.002923633569099 Root 8 : 19.799302532400500 Change is -0.000000609217102 Root 9 : 19.799302532407020 Change is -0.000000609217042 Root 10 : 21.869343296688280 Change is -0.001213027962115 Iteration 4 Dimension 34 NMult 30 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 0.002353487978371 Root 6 not converged, maximum delta is 0.002353487978380 Root 7 has converged. Root 8 not converged, maximum delta is 0.002446494927280 Root 9 not converged, maximum delta is 0.002446494927279 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 10.201490543383540 Change is -0.000000000477183 Root 2 : 12.915757595723140 Change is -0.000000074486685 Root 3 : 13.330717939561740 Change is -0.000000000000002 Root 4 : 15.358086533036160 Change is 0.000000000000085 Root 5 : 16.907528686821420 Change is -0.000000002508410 Root 6 : 16.907528686826030 Change is -0.000000002508413 Root 7 : 18.520270138846010 Change is -0.000007982989818 Root 8 : 19.799302532399860 Change is -0.000000000000647 Root 9 : 19.799302532406310 Change is -0.000000000000713 Root 10 : 21.869338547560720 Change is -0.000004749127564 Convergence on energies, max DE= 7.98D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.2211 1.4910 0.4718 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1628 0.2798 0.0000 1.4304 0.6939 9 -0.2798 1.1628 0.0000 1.4304 0.6939 10 0.0000 0.0000 0.7588 0.5757 0.3085 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4842 0.2344 0.3292 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6968 -0.1676 0.0000 0.5136 0.4706 9 0.1676 -0.6968 0.0000 0.5136 0.4706 10 0.0000 0.0000 -0.4742 0.2249 0.1866 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1188 -0.4938 0.0000 9 0.4938 0.1188 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 -0.6862 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6823 -0.6823 -0.5977 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 -0.4938 -0.1188 9 0.0000 0.0000 0.0000 0.0000 0.1188 -0.4938 10 0.0000 0.0000 -0.6721 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 -97.6940 97.6940 0.0000 0.0000 9 97.6940 -97.6940 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 -0.5912 0.5912 0.3941 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8103 -0.0469 0.0000 0.8572 0.5714 9 -0.0469 -0.8103 0.0000 0.8572 0.5714 10 0.0000 0.0000 -0.3598 0.3598 0.2399 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 10.2015 eV 121.54 nm f=0.0000 =2.000 1A -> 2A -0.67188 1A -> 6A 0.21549 1B -> 2B 0.67188 1B -> 6B -0.21549 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.795589603647 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 12.9158 eV 95.99 nm f=0.4718 =0.000 1A -> 2A 0.70592 1B -> 2B 0.70592 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.3307 eV 93.01 nm f=0.0000 =2.000 1A -> 3A -0.70284 1B -> 3B 0.70284 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.3581 eV 80.73 nm f=0.0000 =0.000 1A -> 3A 0.70667 1B -> 3B 0.70667 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.9075 eV 73.33 nm f=0.0000 =2.000 1A -> 4A 0.11650 1A -> 5A -0.69569 1B -> 4B 0.42244 1B -> 5B -0.56489 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.9075 eV 73.33 nm f=0.0000 =2.000 1A -> 4A 0.69569 1A -> 5A 0.11650 1B -> 4B -0.56489 1B -> 5B -0.42244 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 18.5203 eV 66.95 nm f=0.0000 =2.000 1A -> 2A -0.21967 1A -> 6A -0.66682 1B -> 2B 0.21967 1B -> 6B 0.66682 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.7993 eV 62.62 nm f=0.6939 =0.000 1A -> 4A 0.26513 1A -> 5A 0.65548 1B -> 4B 0.65705 1B -> 5B -0.26121 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.7993 eV 62.62 nm f=0.6939 =0.000 1A -> 4A 0.65548 1A -> 5A -0.26513 1B -> 4B 0.26121 1B -> 5B 0.65705 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 21.8693 eV 56.69 nm f=0.3085 =0.000 1A -> 6A -0.70609 1B -> 6B -0.70609 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 6 1.511781 Leave Link 108 at Wed Jan 20 16:59:10 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 0.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884 Leave Link 202 at Wed Jan 20 16:59:10 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 0.6614715107 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 Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.57D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18395429093601 Leave Link 401 at Wed Jan 20 16:59:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 16:59:12 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 0.81809454D+02 **** Warning!!: The largest beta MO coefficient is 0.81809454D+02 Leave Link 801 at Wed Jan 20 16:59:12 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 9.511144363781751 Root 2 : 12.538861776981900 Root 3 : 13.102166961968570 Root 4 : 15.131874678072350 Root 5 : 16.563649873446530 Root 6 : 16.563649873450280 Root 7 : 18.138035930136760 Root 8 : 19.458270207113230 Root 9 : 19.458270207119880 Root 10 : 21.836296454816140 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.005196509140133 Root 2 not converged, maximum delta is 0.010784969243062 Root 3 not converged, maximum delta is 0.006022140101740 Root 4 not converged, maximum delta is 0.004644912642266 Root 5 not converged, maximum delta is 0.001344994388099 Root 6 not converged, maximum delta is 0.001344994388090 Root 7 not converged, maximum delta is 0.037342636017343 Root 8 not converged, maximum delta is 0.002254210479269 Root 9 not converged, maximum delta is 0.002254210479271 Root 10 not converged, maximum delta is 0.074259776378077 Excitation Energies [eV] at current iteration: Root 1 : 9.506998775266984 Change is -0.004145588514767 Root 2 : 12.513684818645630 Change is -0.025176958336274 Root 3 : 13.094730515455110 Change is -0.007436446513461 Root 4 : 15.121710589964370 Change is -0.010164088107977 Root 5 : 16.563155070513710 Change is -0.000494802932830 Root 6 : 16.563155070517440 Change is -0.000494802932836 Root 7 : 17.898756348747040 Change is -0.239279581389721 Root 8 : 19.457888800031570 Change is -0.000381407081668 Root 9 : 19.457888800038210 Change is -0.000381407081671 Root 10 : 21.218362501511460 Change is -0.617933953304677 Iteration 3 Dimension 30 NMult 20 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 not converged, maximum delta is 0.003585323973339 Root 8 not converged, maximum delta is 0.002300385529250 Root 9 not converged, maximum delta is 0.002300385529252 Root 10 not converged, maximum delta is 0.003042325594053 Excitation Energies [eV] at current iteration: Root 1 : 9.506990456628079 Change is -0.000008318638905 Root 2 : 12.513663102652030 Change is -0.000021715993597 Root 3 : 13.094663304351510 Change is -0.000067211103603 Root 4 : 15.121671819682650 Change is -0.000038770281725 Root 5 : 16.563151504166410 Change is -0.000003566347296 Root 6 : 16.563151504170160 Change is -0.000003566347287 Root 7 : 17.896933250474960 Change is -0.001823098272084 Root 8 : 19.457888117031690 Change is -0.000000682999873 Root 9 : 19.457888117038370 Change is -0.000000682999840 Root 10 : 21.217416425123410 Change is -0.000946076388045 Iteration 4 Dimension 32 NMult 30 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 0.003031939550454 Root 6 not converged, maximum delta is 0.003031939550458 Root 7 has converged. Root 8 not converged, maximum delta is 0.002474019683233 Root 9 not converged, maximum delta is 0.002474019683235 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 9.506990456263948 Change is -0.000000000364131 Root 2 : 12.513663031180440 Change is -0.000000071471588 Root 3 : 13.094663304351490 Change is -0.000000000000017 Root 4 : 15.121671819682650 Change is 0.000000000000000 Root 5 : 16.563151504166410 Change is 0.000000000000003 Root 6 : 16.563151504170140 Change is -0.000000000000012 Root 7 : 17.896927663220520 Change is -0.000005587254435 Root 8 : 19.457888117031700 Change is 0.000000000000012 Root 9 : 19.457888117038390 Change is 0.000000000000021 Root 10 : 21.217410691612530 Change is -0.000005733510883 Convergence on energies, max DE= 5.73D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 1.2824 1.6444 0.5041 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1693 0.3387 0.0000 1.4820 0.7065 9 -0.3387 1.1693 0.0000 1.4820 0.7065 10 0.0000 0.0000 0.7553 0.5705 0.2966 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4855 0.2357 0.3417 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6844 -0.1983 0.0000 0.5077 0.4734 9 0.1983 -0.6844 0.0000 0.5077 0.4734 10 0.0000 0.0000 -0.4466 0.1994 0.1705 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1499 -0.5173 0.0000 9 0.5173 0.1499 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 -0.7339 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6965 -0.6965 -0.6079 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 -0.5173 -0.1499 9 0.0000 0.0000 0.0000 0.0000 0.1499 -0.5173 10 0.0000 0.0000 -0.6751 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 -123.9280 123.9280 0.0000 0.0000 9 123.9280 -123.9280 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 -0.6226 0.6226 0.4150 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8003 -0.0672 0.0000 0.8675 0.5783 9 -0.0672 -0.8003 0.0000 0.8675 0.5783 10 0.0000 0.0000 -0.3373 0.3373 0.2249 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 9.5070 eV 130.41 nm f=0.0000 =2.000 1A -> 2A -0.67066 1A -> 6A 0.21903 1B -> 2B 0.67066 1B -> 6B -0.21903 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.818762245293 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 12.5137 eV 99.08 nm f=0.5041 =0.000 1A -> 2A 0.70529 1B -> 2B 0.70529 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 13.0947 eV 94.68 nm f=0.0000 =2.000 1A -> 3A -0.70304 1B -> 3B 0.70304 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 15.1217 eV 81.99 nm f=0.0000 =0.000 1A -> 3A 0.70668 1B -> 3B 0.70668 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.5632 eV 74.86 nm f=0.0000 =2.000 1A -> 4A 0.40097 1A -> 5A -0.58044 1B -> 4B 0.62848 1B -> 5B -0.32049 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.5632 eV 74.86 nm f=0.0000 =2.000 1A -> 4A 0.58044 1A -> 5A 0.40097 1B -> 4B -0.32049 1B -> 5B -0.62848 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 17.8969 eV 69.28 nm f=0.0000 =2.000 1A -> 2A -0.22328 1A -> 6A -0.66583 1B -> 2B 0.22328 1B -> 6B 0.66583 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.4579 eV 63.72 nm f=0.7065 =0.000 1A -> 4A -0.10880 1A -> 5A 0.69865 1B -> 4B 0.70691 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.4579 eV 63.72 nm f=0.7065 =0.000 1A -> 4A 0.69865 1A -> 5A 0.10880 1B -> 5B 0.70691 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 21.2174 eV 58.44 nm f=0.2966 =0.000 1A -> 6A -0.70549 1B -> 6B -0.70549 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 7 1.606267 Leave Link 108 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 0.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1388.1110042 1388.1110042 Leave Link 202 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6225614219 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 Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 6.46D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.17740067130795 Leave Link 401 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 16:59:20 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 0.68703114D+02 **** Warning!!: The largest beta MO coefficient is 0.68703114D+02 Leave Link 801 at Wed Jan 20 16:59:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 8.830798925952180 Root 2 : 12.145809754624750 Root 3 : 12.884152816512500 Root 4 : 14.909115000710350 Root 5 : 16.247683768425540 Root 6 : 16.247683768431950 Root 7 : 17.477221714778190 Root 8 : 19.140336048125560 Root 9 : 19.140336048137470 Root 10 : 20.976318322803880 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.005779586385257 Root 2 not converged, maximum delta is 0.006437859614945 Root 3 not converged, maximum delta is 0.005938027869209 Root 4 not converged, maximum delta is 0.004652475412062 Root 5 not converged, maximum delta is 0.001568485228938 Root 6 not converged, maximum delta is 0.001568485228810 Root 7 not converged, maximum delta is 0.026237334580046 Root 8 not converged, maximum delta is 0.001340582764721 Root 9 not converged, maximum delta is 0.001340582764658 Root 10 not converged, maximum delta is 0.053332677204953 Excitation Energies [eV] at current iteration: Root 1 : 8.826629696572692 Change is -0.004169229379490 Root 2 : 12.130991007927970 Change is -0.014818746696777 Root 3 : 12.878241067774420 Change is -0.005911748738082 Root 4 : 14.902375452573350 Change is -0.006739548137000 Root 5 : 16.247162042422780 Change is -0.000521726002762 Root 6 : 16.247162042429230 Change is -0.000521726002726 Root 7 : 17.327271849578940 Change is -0.149949865199249 Root 8 : 19.139653580342120 Change is -0.000682467783441 Root 9 : 19.139653580354030 Change is -0.000682467783450 Root 10 : 20.598995332840410 Change is -0.377322989963468 Iteration 3 Dimension 30 NMult 20 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 not converged, maximum delta is 0.002926537242369 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002969871221857 Excitation Energies [eV] at current iteration: Root 1 : 8.826622302268232 Change is -0.000007394304459 Root 2 : 12.130975888554610 Change is -0.000015119373366 Root 3 : 12.878185883555420 Change is -0.000055184219005 Root 4 : 14.902348955605730 Change is -0.000026496967613 Root 5 : 16.247158332820590 Change is -0.000003709602187 Root 6 : 16.247158332827030 Change is -0.000003709602199 Root 7 : 17.326365905761630 Change is -0.000905943817310 Root 8 : 19.139652547373360 Change is -0.000001032968757 Root 9 : 19.139652547385210 Change is -0.000001032968811 Root 10 : 20.598342092773810 Change is -0.000653240066608 Iteration 4 Dimension 32 NMult 30 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 0.002514556705129 Root 6 not converged, maximum delta is 0.002514556705130 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.826622301956110 Change is -0.000000000312122 Root 2 : 12.130975838177850 Change is -0.000000050376754 Root 3 : 12.878185883555380 Change is -0.000000000000033 Root 4 : 14.902348955605730 Change is -0.000000000000009 Root 5 : 16.247158332820580 Change is -0.000000000000009 Root 6 : 16.247158332827020 Change is -0.000000000000006 Root 7 : 17.326362670931430 Change is -0.000003234830199 Root 8 : 19.139652547373360 Change is 0.000000000000000 Root 9 : 19.139652547385260 Change is 0.000000000000051 Root 10 : 20.598337330566480 Change is -0.000004762207328 Convergence on energies, max DE= 4.76D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.3445 1.8076 0.5372 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.1511 0.4544 0.0000 1.5315 0.7181 9 -0.4544 1.1511 0.0000 1.5315 0.7181 10 0.0000 0.0000 0.7491 0.5612 0.2832 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4858 0.2360 0.3529 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6588 -0.2601 0.0000 0.5017 0.4755 9 0.2601 -0.6588 0.0000 0.5017 0.4755 10 0.0000 0.0000 -0.4180 0.1747 0.1539 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.2089 -0.5291 0.0000 9 0.5291 0.2089 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 -0.7803 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7103 -0.7103 -0.6172 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 -0.5291 -0.2089 9 0.0000 0.0000 0.0000 0.0000 0.2089 -0.5291 10 0.0000 0.0000 -0.6714 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 -170.0288 170.0288 0.0000 0.0000 9 170.0288 -170.0288 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 -0.6531 0.6531 0.4354 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7584 -0.1182 0.0000 0.8765 0.5844 9 -0.1182 -0.7584 0.0000 0.8765 0.5844 10 0.0000 0.0000 -0.3131 0.3131 0.2088 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 8.8266 eV 140.47 nm f=0.0000 =2.000 1A -> 2A -0.67015 1A -> 6A 0.22045 1B -> 2B 0.67015 1B -> 6B -0.22045 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.839085313172 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 12.1310 eV 102.20 nm f=0.5372 =0.000 1A -> 2A 0.70447 1B -> 2B 0.70447 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.8782 eV 96.27 nm f=0.0000 =2.000 1A -> 3A -0.70321 1B -> 3B 0.70321 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.9023 eV 83.20 nm f=0.0000 =0.000 1A -> 3A 0.70668 1B -> 3B 0.70668 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 16.2472 eV 76.31 nm f=0.0000 =2.000 1A -> 4A -0.64399 1A -> 5A -0.28827 1B -> 4B -0.34798 1B -> 5B 0.61378 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 16.2472 eV 76.31 nm f=0.0000 =2.000 1A -> 4A -0.28827 1A -> 5A 0.64399 1B -> 4B -0.61378 1B -> 5B -0.34798 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 17.3264 eV 71.56 nm f=0.0000 =2.000 1A -> 2A -0.22472 1A -> 6A -0.66558 1B -> 2B 0.22472 1B -> 6B 0.66558 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 19.1397 eV 64.78 nm f=0.7181 =0.000 1A -> 4A 0.56553 1A -> 5A 0.42441 1B -> 4B -0.20412 1B -> 5B 0.67697 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 19.1397 eV 64.78 nm f=0.7181 =0.000 1A -> 4A -0.42441 1A -> 5A 0.56553 1B -> 4B 0.67697 1B -> 5B 0.20412 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 20.5983 eV 60.19 nm f=0.2832 =0.000 1A -> 6A -0.70471 1B -> 6B -0.70471 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:25 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 8 1.700754 Leave Link 108 at Wed Jan 20 16:59:25 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 0.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1238.1607414 1238.1607414 Leave Link 202 at Wed Jan 20 16:59:26 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 0.5879746762 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 Wed Jan 20 16:59:26 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= 9.11D-05 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16965660282540 Leave Link 401 at Wed Jan 20 16:59:26 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= -1.15682103800183 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 Wed Jan 20 16:59:27 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 0.53790010D+02 **** Warning!!: The largest beta MO coefficient is 0.53790010D+02 Leave Link 801 at Wed Jan 20 16:59:27 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 8.167255031668761 Root 2 : 11.774858582230130 Root 3 : 12.684418855620190 Root 4 : 14.703120550000560 Root 5 : 15.958124797055920 Root 6 : 15.958124797061680 Root 7 : 16.896352989409000 Root 8 : 18.843491355620560 Root 9 : 18.843491355633790 Root 10 : 20.234033853624950 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.006018759636917 Root 2 not converged, maximum delta is 0.004190501923166 Root 3 not converged, maximum delta is 0.005812432521823 Root 4 not converged, maximum delta is 0.004539397189747 Root 5 not converged, maximum delta is 0.001483375060509 Root 6 not converged, maximum delta is 0.001483375060351 Root 7 not converged, maximum delta is 0.017803007001201 Root 8 not converged, maximum delta is 0.001600114694838 Root 9 not converged, maximum delta is 0.001600114694774 Root 10 not converged, maximum delta is 0.036873452833156 Excitation Energies [eV] at current iteration: Root 1 : 8.163619641485024 Change is -0.003635390183736 Root 2 : 11.766420042464250 Change is -0.008438539765884 Root 3 : 12.679671138664970 Change is -0.004747716955223 Root 4 : 14.698566695501340 Change is -0.004553854499222 Root 5 : 15.957325232201830 Change is -0.000799564854092 Root 6 : 15.957325232207610 Change is -0.000799564854077 Root 7 : 16.804757235609010 Change is -0.091595753799982 Root 8 : 18.842637834607430 Change is -0.000853521013121 Root 9 : 18.842637834620690 Change is -0.000853521013109 Root 10 : 20.011565742561030 Change is -0.222468111063918 Iteration 3 Dimension 30 NMult 20 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 not converged, maximum delta is 0.002206523461840 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002653349955277 Excitation Energies [eV] at current iteration: Root 1 : 8.163617667042207 Change is -0.000001974442817 Root 2 : 11.766410560367050 Change is -0.000009482097198 Root 3 : 12.679626631737150 Change is -0.000044506927817 Root 4 : 14.698548460426190 Change is -0.000018235075141 Root 5 : 15.957321073617800 Change is -0.000004158584031 Root 6 : 15.957321073623540 Change is -0.000004158584064 Root 7 : 16.804355257187760 Change is -0.000401978421255 Root 8 : 18.842636510667790 Change is -0.000001323939645 Root 9 : 18.842636510681050 Change is -0.000001323939633 Root 10 : 20.011126280944890 Change is -0.000439461616138 Iteration 4 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 0.002345290776839 Root 6 not converged, maximum delta is 0.002345290776842 Root 7 has converged. Root 8 not converged, maximum delta is 0.002112436323326 Root 9 not converged, maximum delta is 0.002112436323328 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 8.163617666933822 Change is -0.000000000108384 Root 2 : 11.766410533271930 Change is -0.000000027095122 Root 3 : 12.679626631737170 Change is 0.000000000000017 Root 4 : 14.698548460426180 Change is -0.000000000000015 Root 5 : 15.957321073617780 Change is -0.000000000000018 Root 6 : 15.957321073623530 Change is -0.000000000000009 Root 7 : 16.804353440356030 Change is -0.000001816831730 Root 8 : 18.842636510667830 Change is 0.000000000000039 Root 9 : 18.842636510681100 Change is 0.000000000000048 Root 10 : 20.011122996115880 Change is -0.000003284829009 Convergence on energies, max DE= 3.28D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.4072 1.9802 0.5708 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2520 -0.1066 0.0000 1.5789 0.7289 9 0.1066 1.2520 0.0000 1.5789 0.7289 10 0.0000 0.0000 0.7403 0.5481 0.2687 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4850 0.2352 0.3627 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.7014 0.0597 0.0000 0.4955 0.4770 9 -0.0597 -0.7014 0.0000 0.4955 0.4770 10 0.0000 0.0000 -0.3888 0.1512 0.1370 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.0508 -0.5964 0.0000 9 0.5964 -0.0508 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 -0.8249 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7238 -0.7238 -0.6255 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 -0.5964 0.0508 9 0.0000 0.0000 0.0000 0.0000 -0.0508 -0.5964 10 0.0000 0.0000 -0.6612 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 44.9562 -44.9562 0.0000 0.0000 9 -44.9562 44.9562 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 -0.6825 0.6825 0.4550 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8781 -0.0064 0.0000 0.8845 0.5897 9 -0.0064 -0.8781 0.0000 0.8845 0.5897 10 0.0000 0.0000 -0.2878 0.2878 0.1919 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 8.1636 eV 151.87 nm f=0.0000 =2.000 1A -> 2A -0.67034 1A -> 4A 0.21983 1B -> 2B 0.67034 1B -> 4B -0.21983 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.857086233988 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 11.7664 eV 105.37 nm f=0.5708 =0.000 1A -> 2A 0.70348 1B -> 2B 0.70348 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.6796 eV 97.78 nm f=0.0000 =2.000 1A -> 3A -0.70337 1B -> 3B 0.70337 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.6985 eV 84.35 nm f=0.0000 =0.000 1A -> 3A 0.70668 1B -> 3B 0.70668 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.9573 eV 77.70 nm f=0.0000 =2.000 1A -> 5A -0.70562 1B -> 5B -0.30529 1B -> 6B 0.63620 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.9573 eV 77.70 nm f=0.0000 =2.000 1A -> 6A 0.70562 1B -> 5B -0.63620 1B -> 6B -0.30529 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 16.8044 eV 73.78 nm f=0.0000 =2.000 1A -> 2A -0.22406 1A -> 4A -0.66604 1B -> 2B 0.22406 1B -> 4B 0.66604 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.8426 eV 65.80 nm f=0.7289 =0.000 1A -> 5A 0.70685 1B -> 5B -0.31582 1B -> 6B 0.63263 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.8426 eV 65.80 nm f=0.7289 =0.000 1A -> 6A 0.70685 1B -> 5B 0.63263 1B -> 6B 0.31582 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 20.0111 eV 61.96 nm f=0.2687 =0.000 1A -> 4A -0.70375 1B -> 4B -0.70375 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:34 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 9 1.795240 Leave Link 108 at Wed Jan 20 16:59:34 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 0.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400 Leave Link 202 at Wed Jan 20 16:59:34 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 0.5570286406 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 Wed Jan 20 16:59:35 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= 1.26D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16112941912777 Leave Link 401 at Wed Jan 20 16:59:35 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=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 Wed Jan 20 16:59:37 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 0.41570939D+02 **** Warning!!: The largest beta MO coefficient is 0.41570939D+02 Leave Link 801 at Wed Jan 20 16:59:37 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 7.524614970948802 Root 2 : 11.424410182526610 Root 3 : 12.501328395448780 Root 4 : 14.512545948637080 Root 5 : 15.692351751913490 Root 6 : 15.692351751920800 Root 7 : 16.383884467045620 Root 8 : 18.565968087823560 Root 9 : 18.565968087835850 Root 10 : 19.588886247818370 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.005866281145506 Root 2 not converged, maximum delta is 0.003109400412682 Root 3 not converged, maximum delta is 0.005660550216471 Root 4 not converged, maximum delta is 0.004305426689187 Root 5 not converged, maximum delta is 0.001435374204141 Root 6 not converged, maximum delta is 0.001435374203894 Root 7 not converged, maximum delta is 0.012212174940307 Root 8 not converged, maximum delta is 0.002637934923849 Root 9 not converged, maximum delta is 0.002637934923854 Root 10 not converged, maximum delta is 0.025254279426341 Excitation Energies [eV] at current iteration: Root 1 : 7.520982926750351 Change is -0.003632044198451 Root 2 : 11.419043138627500 Change is -0.005367043899113 Root 3 : 12.497707705215500 Change is -0.003620690233277 Root 4 : 14.509305507911890 Change is -0.003240440725192 Root 5 : 15.691572294574630 Change is -0.000779457338860 Root 6 : 15.691572294581950 Change is -0.000779457338848 Root 7 : 16.327568997261460 Change is -0.056315469784160 Root 8 : 18.565058983606360 Change is -0.000909104217205 Root 9 : 18.565058983618640 Change is -0.000909104217214 Root 10 : 19.456779678449970 Change is -0.132106569368391 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 806870 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 0.001568955766831 Root 6 not converged, maximum delta is 0.001568955766826 Root 7 not converged, maximum delta is 0.001702458504331 Root 8 not converged, maximum delta is 0.001465309253523 Root 9 not converged, maximum delta is 0.001465309253527 Root 10 not converged, maximum delta is 0.002203525165833 Excitation Energies [eV] at current iteration: Root 1 : 7.520980564418466 Change is -0.000002362331885 Root 2 : 11.419036755357580 Change is -0.000006383269920 Root 3 : 12.497675525611630 Change is -0.000032179603871 Root 4 : 14.509292326403840 Change is -0.000013181508050 Root 5 : 15.691568222656580 Change is -0.000004071918050 Root 6 : 15.691568222663900 Change is -0.000004071918053 Root 7 : 16.327356414497200 Change is -0.000212582764261 Root 8 : 18.565057971829300 Change is -0.000001011777059 Root 9 : 18.565057971841530 Change is -0.000001011777111 Root 10 : 19.456498064575360 Change is -0.000281613874617 Iteration 4 Dimension 34 NMult 30 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 0.002520138859561 Root 6 not converged, maximum delta is 0.002520138859562 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 7.520980564271380 Change is -0.000000000147087 Root 2 : 11.419036740607200 Change is -0.000000014750377 Root 3 : 12.497675525611620 Change is -0.000000000000006 Root 4 : 14.509292326403800 Change is -0.000000000000039 Root 5 : 15.691568220245260 Change is -0.000000002411313 Root 6 : 15.691568220252560 Change is -0.000000002411340 Root 7 : 16.327355428325270 Change is -0.000000986171934 Root 8 : 18.565057971801490 Change is -0.000000000027803 Root 9 : 18.565057971813700 Change is -0.000000000027821 Root 10 : 19.456496029539590 Change is -0.000002035035763 Convergence on energies, max DE= 2.04D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.4703 2.1618 0.6048 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2359 0.3109 0.0000 1.6241 0.7387 9 -0.3109 1.2359 0.0000 1.6241 0.7387 10 0.0000 0.0000 0.7291 0.5316 0.2534 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4832 0.2334 0.3709 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6783 -0.1706 0.0000 0.4892 0.4781 9 0.1706 -0.6783 0.0000 0.4892 0.4781 10 0.0000 0.0000 -0.3593 0.1291 0.1203 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.1531 -0.6089 0.0000 9 0.6089 0.1531 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 -0.8674 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7370 -0.7370 -0.6329 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 -0.6089 -0.1531 9 0.0000 0.0000 0.0000 0.0000 0.1531 -0.6089 10 0.0000 0.0000 -0.6450 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 -133.8482 133.8482 0.0000 0.0000 9 133.8482 -133.8482 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 -0.7104 0.7104 0.4736 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8384 -0.0530 0.0000 0.8914 0.5943 9 -0.0530 -0.8384 0.0000 0.8914 0.5943 10 0.0000 0.0000 -0.2619 0.2619 0.1746 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 7.5210 eV 164.85 nm f=0.0000 =2.000 1A -> 2A -0.67116 1A -> 4A 0.21734 1B -> 2B 0.67116 1B -> 4B -0.21734 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.873137744831 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 11.4190 eV 108.58 nm f=0.6048 =0.000 1A -> 2A 0.70232 1B -> 2B 0.70232 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.4977 eV 99.21 nm f=0.0000 =2.000 1A -> 3A -0.70352 1B -> 3B 0.70352 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.5093 eV 85.45 nm f=0.0000 =0.000 1A -> 3A 0.70668 1B -> 3B 0.70668 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.6916 eV 79.01 nm f=0.0000 =2.000 1A -> 5A -0.69195 1A -> 6A 0.13881 1B -> 5B 0.68631 1B -> 6B 0.16443 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.6916 eV 79.01 nm f=0.0000 =2.000 1A -> 5A 0.13881 1A -> 6A 0.69195 1B -> 5B 0.16443 1B -> 6B -0.68631 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 16.3274 eV 75.94 nm f=0.0000 =2.000 1A -> 2A -0.22151 1A -> 4A -0.66713 1B -> 2B 0.22151 1B -> 4B 0.66713 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.5651 eV 66.78 nm f=0.7387 =0.000 1A -> 5A 0.70515 1B -> 5B 0.66196 1B -> 6B 0.24854 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.5651 eV 66.78 nm f=0.7387 =0.000 1A -> 6A 0.70515 1B -> 5B -0.24854 1B -> 6B 0.66196 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 19.4565 eV 63.72 nm f=0.2534 =0.000 1A -> 4A -0.70264 1B -> 4B -0.70264 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 10 1.889726 Leave Link 108 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006 Leave Link 202 at Wed Jan 20 16:59:44 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 0.5291772086 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 Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.71D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.15211954595764 Leave Link 401 at Wed Jan 20 16:59:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 16:59:46 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 0.33281503D+02 **** Warning!!: The largest beta MO coefficient is 0.33281503D+02 Leave Link 801 at Wed Jan 20 16:59:46 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.904716061847909 Root 2 : 11.091788282206070 Root 3 : 12.334296312676410 Root 4 : 14.336435853756810 Root 5 : 15.448946105542200 Root 6 : 15.448946105553830 Root 7 : 15.927371738975180 Root 8 : 18.306261836030320 Root 9 : 18.306261836048160 Root 10 : 19.015177158533060 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.005534267442254 Root 2 not converged, maximum delta is 0.002504507061713 Root 3 not converged, maximum delta is 0.005384253040529 Root 4 not converged, maximum delta is 0.003962854843740 Root 5 not converged, maximum delta is 0.001397823467192 Root 6 not converged, maximum delta is 0.001397823466967 Root 7 not converged, maximum delta is 0.009162477369421 Root 8 not converged, maximum delta is 0.001373438394721 Root 9 not converged, maximum delta is 0.001373438394745 Root 10 not converged, maximum delta is 0.017263458964804 Excitation Energies [eV] at current iteration: Root 1 : 6.901252736840419 Change is -0.003463325007489 Root 2 : 11.088169688300200 Change is -0.003618593905862 Root 3 : 12.331199276852230 Change is -0.003097035824177 Root 4 : 14.333767603126140 Change is -0.002668250630664 Root 5 : 15.448099181511510 Change is -0.000846924030699 Root 6 : 15.448099181523140 Change is -0.000846924030689 Root 7 : 15.892105846742400 Change is -0.035265892232784 Root 8 : 18.305468677236670 Change is -0.000793158793645 Root 9 : 18.305468677254530 Change is -0.000793158793630 Root 10 : 18.935535806024780 Change is -0.079641352508277 Iteration 3 Dimension 30 NMult 20 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 0.001488498306824 Root 6 not converged, maximum delta is 0.001488498306821 Root 7 not converged, maximum delta is 0.001346735622566 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001802239598269 Excitation Energies [eV] at current iteration: Root 1 : 6.901249522897184 Change is -0.000003213943235 Root 2 : 11.088165695982690 Change is -0.000003992317519 Root 3 : 12.331173871360130 Change is -0.000025405492101 Root 4 : 14.333757241816570 Change is -0.000010361309574 Root 5 : 15.448095363603900 Change is -0.000003817907601 Root 6 : 15.448095363615480 Change is -0.000003817907658 Root 7 : 15.891978417679900 Change is -0.000127429062497 Root 8 : 18.305467939533570 Change is -0.000000737703103 Root 9 : 18.305467939551390 Change is -0.000000737703137 Root 10 : 18.935358707452660 Change is -0.000177098572121 Iteration 4 Dimension 34 NMult 30 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 0.003595177496561 Root 6 not converged, maximum delta is 0.003595177496560 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.901249522819192 Change is -0.000000000077992 Root 2 : 11.088165688813520 Change is -0.000000007169168 Root 3 : 12.331173871360110 Change is -0.000000000000020 Root 4 : 14.333757241816560 Change is -0.000000000000003 Root 5 : 15.448095360588220 Change is -0.000000003015687 Root 6 : 15.448095360599820 Change is -0.000000003015660 Root 7 : 15.891977845517500 Change is -0.000000572162407 Root 8 : 18.305467939533520 Change is -0.000000000000051 Root 9 : 18.305467939551410 Change is 0.000000000000012 Root 10 : 18.935357598175140 Change is -0.000001109277523 Convergence on energies, max DE= 1.11D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 1.5336 2.3520 0.6389 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2613 -0.2763 0.0000 1.6672 0.7477 9 0.2763 1.2613 0.0000 1.6672 0.7477 10 0.0000 0.0000 0.7157 0.5122 0.2376 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4803 0.2306 0.3774 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6788 0.1487 0.0000 0.4829 0.4786 9 -0.1487 -0.6788 0.0000 0.4829 0.4786 10 0.0000 0.0000 -0.3298 0.1087 0.1042 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.1405 -0.6414 0.0000 9 0.6414 -0.1405 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 -0.9076 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7499 -0.7499 -0.6394 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 -0.6414 0.1405 9 0.0000 0.0000 0.0000 0.0000 -0.1405 -0.6414 10 0.0000 0.0000 -0.6232 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 8 125.3324 -125.3324 0.0000 0.0000 9 -125.3324 125.3324 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 -0.7365 0.7365 0.4910 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8562 -0.0411 0.0000 0.8973 0.5982 9 -0.0411 -0.8562 0.0000 0.8973 0.5982 10 0.0000 0.0000 -0.2360 0.2360 0.1573 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 6.9012 eV 179.65 nm f=0.0000 =2.000 1A -> 2A -0.67250 1A -> 4A 0.21326 1B -> 2B 0.67250 1B -> 4B -0.21326 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.887510619415 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 11.0882 eV 111.82 nm f=0.6389 =0.000 1A -> 2A 0.70103 1B -> 2B 0.70103 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.3312 eV 100.55 nm f=0.0000 =2.000 1A -> 3A -0.70366 1B -> 3B 0.70366 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.3338 eV 86.50 nm f=0.0000 =0.000 1A -> 3A 0.70667 1B -> 3B 0.70667 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.4481 eV 80.26 nm f=0.0000 =2.000 1A -> 5A -0.69872 1B -> 5B 0.66418 1B -> 6B 0.23883 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.4481 eV 80.26 nm f=0.0000 =2.000 1A -> 6A 0.69872 1B -> 5B 0.23883 1B -> 6B -0.66418 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.8920 eV 78.02 nm f=0.0000 =2.000 1A -> 2A -0.21733 1A -> 4A -0.66873 1B -> 2B 0.21733 1B -> 4B 0.66873 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.3055 eV 67.73 nm f=0.7477 =0.000 1A -> 5A 0.68990 1A -> 6A -0.15493 1B -> 5B 0.68219 1B -> 6B 0.18596 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.3055 eV 67.73 nm f=0.7477 =0.000 1A -> 5A 0.15493 1A -> 6A 0.68990 1B -> 5B -0.18596 1B -> 6B 0.68219 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.9354 eV 65.48 nm f=0.2376 =0.000 1A -> 4A -0.70139 1B -> 4B -0.70139 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 11 1.984212 Leave Link 108 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 909.6691162 909.6691162 Leave Link 202 at Wed Jan 20 16:59:53 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 0.5039782939 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 Wed Jan 20 16:59:53 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= 2.24D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 16:59:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 16:59:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.14284915564143 Leave Link 401 at Wed Jan 20 16:59:54 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=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 Wed Jan 20 16:59:56 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 Wed Jan 20 16:59:56 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 6.309584776798099 Root 2 : 10.776005399163070 Root 3 : 12.181808439490320 Root 4 : 14.173179004472800 Root 5 : 15.226047041476840 Root 6 : 15.226047041487010 Root 7 : 15.516685002690800 Root 8 : 18.063446087784260 Root 9 : 18.063446087798040 Root 10 : 18.496129688928140 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.005116865275518 Root 2 not converged, maximum delta is 0.002834457061899 Root 3 not converged, maximum delta is 0.005029034271081 Root 4 not converged, maximum delta is 0.003577814346406 Root 5 not converged, maximum delta is 0.001360873194990 Root 6 not converged, maximum delta is 0.001360873195015 Root 7 not converged, maximum delta is 0.007173245444819 Root 8 not converged, maximum delta is 0.001011071172774 Root 9 not converged, maximum delta is 0.001011071172819 Root 10 not converged, maximum delta is 0.013665009092527 Excitation Energies [eV] at current iteration: Root 1 : 6.306376848972026 Change is -0.003207927826073 Root 2 : 10.773228342830220 Change is -0.002777056332843 Root 3 : 12.179012031867140 Change is -0.002796407623177 Root 4 : 14.171061204174530 Change is -0.002117800298269 Root 5 : 15.225414787837870 Change is -0.000632253638966 Root 6 : 15.225414787848110 Change is -0.000632253638900 Root 7 : 15.494638621624150 Change is -0.022046381066647 Root 8 : 18.062807756947110 Change is -0.000638330837157 Root 9 : 18.062807756960910 Change is -0.000638330837130 Root 10 : 18.447759135284170 Change is -0.048370553643967 Iteration 3 Dimension 30 NMult 20 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 0.001858616271770 Root 6 not converged, maximum delta is 0.001858616271776 Root 7 not converged, maximum delta is 0.001091238361095 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001470708614933 Excitation Energies [eV] at current iteration: Root 1 : 6.306372254805180 Change is -0.000004594166846 Root 2 : 10.773225768008340 Change is -0.000002574821887 Root 3 : 12.178989993573010 Change is -0.000022038294133 Root 4 : 14.171052307332070 Change is -0.000008896842464 Root 5 : 15.225412016054820 Change is -0.000002771783051 Root 6 : 15.225412016065000 Change is -0.000002771783112 Root 7 : 15.494553057071550 Change is -0.000085564552605 Root 8 : 18.062807149635860 Change is -0.000000607311245 Root 9 : 18.062807149649570 Change is -0.000000607311336 Root 10 : 18.447641136068940 Change is -0.000117999215235 Iteration 4 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 6.306372254733158 Change is -0.000000000072022 Root 2 : 10.773225764035350 Change is -0.000000003972986 Root 3 : 12.178989993572970 Change is -0.000000000000041 Root 4 : 14.171052307332070 Change is -0.000000000000006 Root 5 : 15.225412016054810 Change is -0.000000000000006 Root 6 : 15.225412016065040 Change is 0.000000000000036 Root 7 : 15.494552672835110 Change is -0.000000384236439 Root 8 : 18.062807149635790 Change is -0.000000000000069 Root 9 : 18.062807149649610 Change is 0.000000000000036 Root 10 : 18.447640413972860 Change is -0.000000722096075 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.5971 2.5507 0.6732 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.2950 -0.1767 0.0000 1.7082 0.7559 9 0.1767 1.2950 0.0000 1.7082 0.7559 10 0.0000 0.0000 0.7003 0.4905 0.2217 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4763 0.2269 0.3821 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6841 0.0933 0.0000 0.4766 0.4787 9 -0.0933 -0.6841 0.0000 0.4766 0.4787 10 0.0000 0.0000 -0.3005 0.0903 0.0888 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.0926 -0.6787 0.0000 9 0.6787 -0.0926 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 -0.9452 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7624 -0.7624 -0.6451 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 -0.6787 0.0926 9 0.0000 0.0000 0.0000 0.0000 -0.0926 -0.6787 10 0.0000 0.0000 -0.5963 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 84.7997 -84.7998 0.0000 0.0000 9 -84.7998 84.7997 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 -0.7608 0.7608 0.5072 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.8858 -0.0165 0.0000 0.9023 0.6015 9 -0.0165 -0.8858 0.0000 0.9023 0.6015 10 0.0000 0.0000 -0.2105 0.2105 0.1403 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 6.3064 eV 196.60 nm f=0.0000 =2.000 1A -> 2A -0.67422 1A -> 4A 0.20791 1B -> 2B 0.67422 1B -> 4B -0.20791 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.900409077905 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 10.7732 eV 115.09 nm f=0.6732 =0.000 1A -> 2A 0.69966 1B -> 2B 0.69966 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.1790 eV 101.80 nm f=0.0000 =2.000 1A -> 3A -0.70378 1B -> 3B 0.70378 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.1711 eV 87.49 nm f=0.0000 =0.000 1A -> 3A 0.70666 1B -> 3B 0.70666 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.2254 eV 81.43 nm f=0.0000 =2.000 1A -> 5A -0.68763 1A -> 6A 0.15948 1B -> 5B 0.65520 1B -> 6B 0.26265 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.2254 eV 81.43 nm f=0.0000 =2.000 1A -> 5A 0.15948 1A -> 6A 0.68763 1B -> 5B 0.26265 1B -> 6B -0.65520 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.4946 eV 80.02 nm f=0.0000 =2.000 1A -> 2A -0.21186 1A -> 4A -0.67071 1B -> 2B 0.21186 1B -> 4B 0.67071 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 18.0628 eV 68.64 nm f=0.7559 =0.000 1A -> 5A 0.68919 1A -> 6A -0.15807 1B -> 5B 0.65567 1B -> 6B 0.26469 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 18.0628 eV 68.64 nm f=0.7559 =0.000 1A -> 5A 0.15807 1A -> 6A 0.68919 1B -> 5B -0.26469 1B -> 6B 0.65567 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 18.4476 eV 67.21 nm f=0.2217 =0.000 1A -> 4A -0.70005 1B -> 4B -0.70005 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 12 2.078699 Leave Link 108 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.100000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 828.8514054 828.8514054 Leave Link 202 at Wed Jan 20 17:00:02 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 0.4810701896 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 Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.84D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.13348284168315 Leave Link 401 at Wed Jan 20 17:00:03 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=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 Wed Jan 20 17:00:04 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 0.24352059D+02 **** Warning!!: The largest beta MO coefficient is 0.24352059D+02 Leave Link 801 at Wed Jan 20 17:00:04 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 5.740591424995942 Root 2 : 10.476000416992130 Root 3 : 12.042612595254410 Root 4 : 14.022182223415120 Root 5 : 15.022845961117120 Root 6 : 15.022845961129220 Root 7 : 15.144800801459430 Root 8 : 17.836988462977590 Root 9 : 17.836988462994600 Root 10 : 18.020994040269110 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.004680087316840 Root 2 not converged, maximum delta is 0.003408917094231 Root 3 not converged, maximum delta is 0.004637209079646 Root 4 not converged, maximum delta is 0.003152824188018 Root 5 not converged, maximum delta is 0.001281904108421 Root 6 not converged, maximum delta is 0.001281904108289 Root 7 not converged, maximum delta is 0.005846611746230 Root 8 not converged, maximum delta is 0.001664578736617 Root 9 not converged, maximum delta is 0.001664578736544 Root 10 not converged, maximum delta is 0.010854938037733 Excitation Energies [eV] at current iteration: Root 1 : 5.737683828353183 Change is -0.002907596642759 Root 2 : 10.473701387613600 Change is -0.002299029378532 Root 3 : 12.039994217835400 Change is -0.002618377419009 Root 4 : 14.020187580347740 Change is -0.001994643067376 Root 5 : 15.022316694148170 Change is -0.000529266968948 Root 6 : 15.022316694160300 Change is -0.000529266968927 Root 7 : 15.131226762850000 Change is -0.013574038609435 Root 8 : 17.836356031174230 Change is -0.000632431803354 Root 9 : 17.836356031191250 Change is -0.000632431803357 Root 10 : 17.992252828777010 Change is -0.028741211492096 Iteration 3 Dimension 30 NMult 20 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 0.001484705716428 Root 6 not converged, maximum delta is 0.001484705716421 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001184624691002 Excitation Energies [eV] at current iteration: Root 1 : 5.737677123226438 Change is -0.000006705126746 Root 2 : 10.473699732203180 Change is -0.000001655410426 Root 3 : 12.039972570555560 Change is -0.000021647279849 Root 4 : 14.020178109538330 Change is -0.000009470809414 Root 5 : 15.022314478980860 Change is -0.000002215167309 Root 6 : 15.022314478992990 Change is -0.000002215167303 Root 7 : 15.131167976458100 Change is -0.000058786391892 Root 8 : 17.836355127841130 Change is -0.000000903333100 Root 9 : 17.836355127858160 Change is -0.000000903333085 Root 10 : 17.992176137984920 Change is -0.000076690792093 Iteration 4 Dimension 31 NMult 30 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. DSYEVD-2 returned Info= 63 IAlg= 4 N= 31 NDim= 31 NE2= 780842 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.737677123226411 Change is -0.000000000000026 Root 2 : 10.473699730157070 Change is -0.000000002046102 Root 3 : 12.039972570555550 Change is -0.000000000000003 Root 4 : 14.020178109538330 Change is 0.000000000000006 Root 5 : 15.022314478980890 Change is 0.000000000000027 Root 6 : 15.022314478992970 Change is -0.000000000000021 Root 7 : 15.131167976458010 Change is -0.000000000000091 Root 8 : 17.836355127841130 Change is -0.000000000000006 Root 9 : 17.836355127858140 Change is -0.000000000000021 Root 10 : 17.992175702318640 Change is -0.000000435666282 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.6606 2.7575 0.7076 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 1.3199 -0.0692 0.0000 1.7470 0.7634 9 0.0692 1.3199 0.0000 1.7470 0.7634 10 0.0000 0.0000 0.6834 0.4670 0.2059 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4714 0.2223 0.3850 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.6849 0.0359 0.0000 0.4704 0.4785 9 -0.0359 -0.6849 0.0000 0.4704 0.4785 10 0.0000 0.0000 -0.2717 0.0738 0.0744 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 -0.0373 -0.7119 0.0000 9 0.7119 -0.0373 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 -0.9800 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7745 -0.7745 -0.6503 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 -0.7119 0.0373 9 0.0000 0.0000 0.0000 0.0000 -0.0373 -0.7119 10 0.0000 0.0000 -0.5648 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 34.8171 -34.8171 0.0000 0.0000 9 -34.8171 34.8171 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 -0.7829 0.7829 0.5219 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.9041 -0.0025 0.0000 0.9065 0.6044 9 -0.0025 -0.9041 0.0000 0.9065 0.6044 10 0.0000 0.0000 -0.1857 0.1857 0.1238 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 5.7377 eV 216.09 nm f=0.0000 =2.000 1A -> 2A -0.67619 1A -> 4A 0.20162 1B -> 2B 0.67619 1B -> 4B -0.20162 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.911994129602 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 10.4737 eV 118.38 nm f=0.7076 =0.000 1A -> 2A 0.69824 1A -> 4A 0.10814 1B -> 2B 0.69824 1B -> 4B 0.10814 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 12.0400 eV 102.98 nm f=0.0000 =2.000 1A -> 3A -0.70390 1B -> 3B 0.70390 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 14.0202 eV 88.43 nm f=0.0000 =0.000 1A -> 3A 0.70665 1B -> 3B 0.70665 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 15.0223 eV 82.53 nm f=0.0000 =2.000 1A -> 5A -0.22957 1A -> 6A -0.66758 1B -> 5B 0.66763 1B -> 6B 0.22943 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 15.0223 eV 82.53 nm f=0.0000 =2.000 1A -> 5A 0.66758 1A -> 6A -0.22957 1B -> 5B 0.22943 1B -> 6B -0.66763 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 15.1312 eV 81.94 nm f=0.0000 =2.000 1A -> 2A -0.20544 1A -> 4A -0.67291 1B -> 2B 0.20544 1B -> 4B 0.67291 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.8364 eV 69.51 nm f=0.7634 =0.000 1A -> 5A 0.25331 1A -> 6A 0.66016 1B -> 5B 0.66021 1B -> 6B 0.25318 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.8364 eV 69.51 nm f=0.7634 =0.000 1A -> 5A 0.66016 1A -> 6A -0.25331 1B -> 5B -0.25318 1B -> 6B 0.66021 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.9922 eV 68.91 nm f=0.2059 =0.000 1A -> 2A 0.10753 1A -> 4A -0.69866 1B -> 2B 0.10753 1B -> 4B -0.69866 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 13 2.173185 Leave Link 108 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 758.3441970 758.3441970 Leave Link 202 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4601540944 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 Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.50D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.12414247492253 Leave Link 401 at Wed Jan 20 17:00:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:00:12 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 Wed Jan 20 17:00:12 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 10 New state 9 was old state 8 New state 10 was old state 9 Excitation Energies [eV] at current iteration: Root 1 : 5.198518477471480 Root 2 : 10.191101838661250 Root 3 : 11.915454207435410 Root 4 : 13.881971728456720 Root 5 : 14.805872428932730 Root 6 : 14.838138125896710 Root 7 : 14.838138125908450 Root 8 : 17.583377427716940 Root 9 : 17.626069404886510 Root 10 : 17.626069404904630 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.004258175808341 Root 2 not converged, maximum delta is 0.003740049768363 Root 3 not converged, maximum delta is 0.004258986542097 Root 4 not converged, maximum delta is 0.002758992046931 Root 5 not converged, maximum delta is 0.004455350907091 Root 6 not converged, maximum delta is 0.001742009265368 Root 7 not converged, maximum delta is 0.001742009265359 Root 8 not converged, maximum delta is 0.008388781085192 Root 9 not converged, maximum delta is 0.001433209756083 Root 10 not converged, maximum delta is 0.001433209756001 Excitation Energies [eV] at current iteration: Root 1 : 5.195920602992867 Change is -0.002597874478613 Root 2 : 10.189115193587590 Change is -0.001986645073662 Root 3 : 11.912985913369770 Change is -0.002468294065640 Root 4 : 13.880091736380550 Change is -0.001879992076173 Root 5 : 14.798011941769210 Change is -0.007860487163524 Root 6 : 14.837804829444280 Change is -0.000333296452426 Root 7 : 14.837804829456060 Change is -0.000333296452390 Root 8 : 17.567206913649260 Change is -0.016170514067674 Root 9 : 17.625604132625050 Change is -0.000465272261459 Root 10 : 17.625604132643140 Change is -0.000465272261489 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.195914015835153 Change is -0.000006587157714 Root 2 : 10.189114230179400 Change is -0.000000963408189 Root 3 : 11.912963692609050 Change is -0.000022220760716 Root 4 : 13.880080949208920 Change is -0.000010787171627 Root 5 : 14.797976889845780 Change is -0.000035051923430 Root 6 : 14.837803336100730 Change is -0.000001493343553 Root 7 : 14.837803336112390 Change is -0.000001493343662 Root 8 : 17.567156593296930 Change is -0.000050320352331 Root 9 : 17.625603443138560 Change is -0.000000689486489 Root 10 : 17.625603443156640 Change is -0.000000689486501 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.7239 2.9719 0.7419 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6652 0.4425 0.1905 9 1.3350 0.0381 0.0000 1.7836 0.7702 10 -0.0381 1.3350 0.0000 1.7836 0.7702 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4656 0.2168 0.3860 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.2437 0.0594 0.0613 9 -0.6811 -0.0194 0.0000 0.4643 0.4779 10 0.0194 -0.6811 0.0000 0.4643 0.4779 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 0.0211 -0.7401 0.0000 10 0.7401 0.0211 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0119 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7861 -0.7861 -0.6550 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 -0.5295 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7401 -0.0211 10 0.0000 0.0000 0.0000 0.0000 0.0211 -0.7401 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 -19.9181 19.9181 0.0000 0.0000 10 19.9181 -19.9181 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8027 0.8027 0.5351 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1621 0.1621 0.1081 9 -0.9093 -0.0007 0.0000 0.9100 0.6067 10 -0.0007 -0.9093 0.0000 0.9100 0.6067 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 5.1959 eV 238.62 nm f=0.0000 =2.000 1A -> 2A -0.67827 1A -> 4A 0.19474 1B -> 2B 0.67827 1B -> 4B -0.19474 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.922398365347 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 10.1891 eV 121.68 nm f=0.7419 =0.000 1A -> 2A 0.69683 1A -> 4A 0.11685 1B -> 2B 0.69683 1B -> 4B 0.11685 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.9130 eV 104.08 nm f=0.0000 =2.000 1A -> 3A -0.70401 1B -> 3B 0.70401 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.8801 eV 89.33 nm f=0.0000 =0.000 1A -> 3A 0.70663 1B -> 3B 0.70663 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.7980 eV 83.78 nm f=0.0000 =2.000 1A -> 2A -0.19841 1A -> 4A -0.67520 1B -> 2B 0.19841 1B -> 4B 0.67520 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.8378 eV 83.56 nm f=0.0000 =2.000 1A -> 5A 0.55342 1A -> 6A -0.43838 1B -> 5B 0.50926 1B -> 6B -0.48898 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.8378 eV 83.56 nm f=0.0000 =2.000 1A -> 5A 0.43838 1A -> 6A 0.55342 1B -> 5B -0.48898 1B -> 6B -0.50926 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.5672 eV 70.58 nm f=0.1905 =0.000 1A -> 2A 0.11627 1A -> 4A -0.69728 1B -> 2B 0.11627 1B -> 4B -0.69728 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.6256 eV 70.34 nm f=0.7702 =0.000 1A -> 5A -0.48007 1A -> 6A 0.51915 1B -> 5B 0.57935 1B -> 6B -0.40537 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.6256 eV 70.34 nm f=0.7702 =0.000 1A -> 5A 0.51915 1A -> 6A 0.48007 1B -> 5B 0.40537 1B -> 6B 0.57935 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 14 2.267671 Leave Link 108 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 696.4654171 696.4654171 Leave Link 202 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4409810072 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 Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.20D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.11491807334967 Leave Link 401 at Wed Jan 20 17:00:18 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=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 Wed Jan 20 17:00:19 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.18140272D+02 **** Warning!!: The largest beta MO coefficient is 0.18140272D+02 Leave Link 801 at Wed Jan 20 17:00:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.683682010941891 Root 2 : 9.920790596104130 Root 3 : 11.799196621723700 Root 4 : 13.751505981977050 Root 5 : 14.496062413789050 Root 6 : 14.671251011179380 Root 7 : 14.671251011188830 Root 8 : 17.179253375447520 Root 9 : 17.430407710150040 Root 10 : 17.430407710163490 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.003858192184661 Root 2 not converged, maximum delta is 0.003892923415567 Root 3 not converged, maximum delta is 0.003898395297919 Root 4 not converged, maximum delta is 0.002684239607305 Root 5 not converged, maximum delta is 0.003176840673175 Root 6 not converged, maximum delta is 0.001035664887625 Root 7 not converged, maximum delta is 0.001035664887675 Root 8 not converged, maximum delta is 0.006305986626133 Root 9 not converged, maximum delta is 0.001215453444779 Root 10 not converged, maximum delta is 0.001215453444734 Excitation Energies [eV] at current iteration: Root 1 : 4.681335662309499 Change is -0.002346348632392 Root 2 : 9.919045119010924 Change is -0.001745477093206 Root 3 : 11.796864612013360 Change is -0.002332009710338 Root 4 : 13.749741804173250 Change is -0.001764177803806 Root 5 : 14.491532674213540 Change is -0.004529739575510 Root 6 : 14.670976884587320 Change is -0.000274126592060 Root 7 : 14.670976884596790 Change is -0.000274126592042 Root 8 : 17.170712664562790 Change is -0.008540710884733 Root 9 : 17.430096557359160 Change is -0.000311152790879 Root 10 : 17.430096557372610 Change is -0.000311152790879 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.681328430518490 Change is -0.000007231791010 Root 2 : 9.919044476956046 Change is -0.000000642054879 Root 3 : 11.796840925700100 Change is -0.000023686313261 Root 4 : 13.749729121059130 Change is -0.000012683114121 Root 5 : 14.491511149257030 Change is -0.000021524956510 Root 6 : 14.670975744273950 Change is -0.000001140313370 Root 7 : 14.670975744283360 Change is -0.000001140313425 Root 8 : 17.170679510308410 Change is -0.000033154254370 Root 9 : 17.430096042754240 Change is -0.000000514604924 Root 10 : 17.430096042767680 Change is -0.000000514604930 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.7871 3.1936 0.7761 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6462 0.4176 0.1757 9 1.2666 -0.4625 0.0000 1.8182 0.7764 10 0.4625 1.2666 0.0000 1.8182 0.7764 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4589 0.2106 0.3852 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.2165 0.0469 0.0495 9 -0.6359 0.2322 0.0000 0.4583 0.4770 10 -0.2322 -0.6359 0.0000 0.4583 0.4770 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.2633 -0.7210 0.0000 10 0.7210 -0.2633 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0407 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.7970 -0.7970 -0.6596 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 -0.4909 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7210 0.2633 10 0.0000 0.0000 0.0000 0.0000 -0.2633 -0.7210 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 235.8171 -235.8171 0.0000 0.0000 10 -235.8171 235.8171 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8202 0.8202 0.5468 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1399 0.1399 0.0933 9 -0.8055 -0.1074 0.0000 0.9129 0.6086 10 -0.1074 -0.8055 0.0000 0.9129 0.6086 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 4.6813 eV 264.85 nm f=0.0000 =2.000 1A -> 2A -0.68037 1A -> 4A 0.18753 1B -> 2B 0.68037 1B -> 4B -0.18753 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.931735300487 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.9190 eV 125.00 nm f=0.7761 =0.000 1A -> 2A 0.69546 1A -> 4A 0.12472 1B -> 2B 0.69546 1B -> 4B 0.12472 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.7968 eV 105.10 nm f=0.0000 =2.000 1A -> 3A -0.70411 1B -> 3B 0.70411 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.7497 eV 90.17 nm f=0.0000 =0.000 1A -> 3A 0.70661 1B -> 3B 0.70661 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.4915 eV 85.56 nm f=0.0000 =2.000 1A -> 2A -0.19106 1A -> 4A -0.67748 1B -> 2B 0.19106 1B -> 4B 0.67748 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.6710 eV 84.51 nm f=0.0000 =2.000 1A -> 5A -0.64101 1A -> 6A -0.29604 1B -> 5B 0.67758 1B -> 6B 0.19856 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.6710 eV 84.51 nm f=0.0000 =2.000 1A -> 5A -0.29604 1A -> 6A 0.64101 1B -> 5B 0.19856 1B -> 6B -0.67758 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 17.1707 eV 72.21 nm f=0.1757 =0.000 1A -> 2A 0.12417 1A -> 4A -0.69593 1B -> 2B 0.12417 1B -> 4B -0.69593 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.4301 eV 71.13 nm f=0.7764 =0.000 1A -> 5A 0.68534 1A -> 6A 0.17404 1B -> 5B 0.70348 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.4301 eV 71.13 nm f=0.7764 =0.000 1A -> 5A -0.17404 1A -> 6A 0.68534 1B -> 6B 0.70348 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:24 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 15 2.362158 Leave Link 108 at Wed Jan 20 17:00:24 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 1.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 641.8625284 641.8625284 Leave Link 202 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4233417669 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 Wed Jan 20 17:00:25 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= 4.93D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.10587587458573 Leave Link 401 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=8160760. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 LenX= 27342629 LenY= 27337288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -1.09411682645000 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 Wed Jan 20 17:00:26 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.17224263D+02 **** Warning!!: The largest beta MO coefficient is 0.17224263D+02 Leave Link 801 at Wed Jan 20 17:00:26 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 4.195897384331437 Root 2 : 9.664714719981832 Root 3 : 11.692736120479730 Root 4 : 13.629782577181790 Root 5 : 14.211149197172830 Root 6 : 14.521220899321390 Root 7 : 14.521220899330460 Root 8 : 16.805171136366350 Root 9 : 17.249652692085910 Root 10 : 17.249652692099790 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.003486280895763 Root 2 not converged, maximum delta is 0.003924810272027 Root 3 not converged, maximum delta is 0.003563595828928 Root 4 not converged, maximum delta is 0.002605491743599 Root 5 not converged, maximum delta is 0.002117641863048 Root 6 not converged, maximum delta is 0.001229770274015 Root 7 not converged, maximum delta is 0.001229770274014 Root 8 not converged, maximum delta is 0.004587935940411 Root 9 not converged, maximum delta is 0.001044462633669 Root 10 not converged, maximum delta is 0.001044462633674 Excitation Energies [eV] at current iteration: Root 1 : 4.193759549675765 Change is -0.002137834655672 Root 2 : 9.663123450834000 Change is -0.001591269147833 Root 3 : 11.690593125552540 Change is -0.002142994927191 Root 4 : 13.628195881716890 Change is -0.001586695464901 Root 5 : 14.208865969613000 Change is -0.002283227559834 Root 6 : 14.520932084329690 Change is -0.000288814991699 Root 7 : 14.520932084338830 Change is -0.000288814991632 Root 8 : 16.801102412773040 Change is -0.004068723593306 Root 9 : 17.249296545397850 Change is -0.000356146688060 Root 10 : 17.249296545411670 Change is -0.000356146688115 Iteration 3 Dimension 30 NMult 20 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 0.001222756737139 Root 7 not converged, maximum delta is 0.001222756737142 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.193752469380353 Change is -0.000007080295412 Root 2 : 9.663123113238303 Change is -0.000000337595697 Root 3 : 11.690567993680380 Change is -0.000025131872161 Root 4 : 13.628181079611560 Change is -0.000014802105331 Root 5 : 14.208854591973980 Change is -0.000011377639015 Root 6 : 14.520930741036020 Change is -0.000001343293677 Root 7 : 14.520930741045150 Change is -0.000001343293683 Root 8 : 16.801082338351970 Change is -0.000020074421067 Root 9 : 17.249296042495640 Change is -0.000000502902209 Root 10 : 17.249296042509520 Change is -0.000000502902155 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.8499 3.4222 0.8102 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6267 0.3928 0.1617 9 1.3591 -0.0599 0.0000 1.8507 0.7821 10 0.0599 1.3591 0.0000 1.8507 0.7821 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4515 0.2039 0.3827 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1903 0.0362 0.0391 9 -0.6720 0.0296 0.0000 0.4525 0.4759 10 -0.0296 -0.6720 0.0000 0.4525 0.4759 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.0350 -0.7937 0.0000 10 0.7937 -0.0350 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0665 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8074 -0.8074 -0.6642 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 -0.4496 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7937 0.0350 10 0.0000 0.0000 0.0000 0.0000 -0.0350 -0.7937 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 33.6040 -33.6041 0.0000 0.0000 10 -33.6041 33.6040 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8352 0.8352 0.5568 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.1193 0.1193 0.0795 9 -0.9133 -0.0018 0.0000 0.9151 0.6101 10 -0.0018 -0.9133 0.0000 0.9151 0.6101 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 4.1938 eV 295.64 nm f=0.0000 =2.000 1A -> 2A -0.68241 1A -> 4A 0.18023 1B -> 2B 0.68241 1B -> 4B -0.18023 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.940104983872 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.6631 eV 128.31 nm f=0.8102 =0.000 1A -> 2A 0.69416 1A -> 4A 0.13175 1B -> 2B 0.69416 1B -> 4B 0.13175 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.6906 eV 106.05 nm f=0.0000 =2.000 1A -> 3A -0.70421 1B -> 3B 0.70421 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.6282 eV 90.98 nm f=0.0000 =0.000 1A -> 3A 0.70659 1B -> 3B 0.70659 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 14.2089 eV 87.26 nm f=0.0000 =2.000 1A -> 2A -0.18362 1A -> 4A -0.67968 1B -> 2B 0.18362 1B -> 4B 0.67968 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.5209 eV 85.38 nm f=0.0000 =2.000 1A -> 5A -0.44369 1A -> 6A 0.54932 1B -> 5B -0.54932 1B -> 6B 0.44370 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.5209 eV 85.38 nm f=0.0000 =2.000 1A -> 5A 0.54932 1A -> 6A 0.44369 1B -> 5B -0.44370 1B -> 6B -0.54932 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.8011 eV 73.80 nm f=0.1617 =0.000 1A -> 2A 0.13123 1A -> 4A -0.69464 1B -> 2B 0.13123 1B -> 4B -0.69464 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.2493 eV 71.88 nm f=0.7821 =0.000 1A -> 5A 0.50232 1A -> 6A -0.49766 1B -> 5B -0.49766 1B -> 6B 0.50232 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.2493 eV 71.88 nm f=0.7821 =0.000 1A -> 5A 0.49766 1A -> 6A 0.50232 1B -> 5B 0.50232 1B -> 6B 0.49766 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 16 2.456644 Leave Link 108 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885 Leave Link 202 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4070593912 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 Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 5.70D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.09706373574554 Leave Link 401 at Wed Jan 20 17:00:32 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=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 Wed Jan 20 17:00:33 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 0.16361011D+02 **** Warning!!: The largest beta MO coefficient is 0.16361011D+02 Leave Link 801 at Wed Jan 20 17:00:33 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.734531924353024 Root 2 : 9.422393832648201 Root 3 : 11.595215735751490 Root 4 : 13.516106319421220 Root 5 : 13.948951961646250 Root 6 : 14.386950765744320 Root 7 : 14.386950765753850 Root 8 : 16.458760386966180 Root 9 : 17.082765348025030 Root 10 : 17.082765348039710 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.003186400182824 Root 2 not converged, maximum delta is 0.003864603153870 Root 3 not converged, maximum delta is 0.003229595180992 Root 4 not converged, maximum delta is 0.002932551424521 Root 5 not converged, maximum delta is 0.002341876524597 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.003252455749511 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.732699974372048 Change is -0.001831949980975 Root 2 : 9.421028102132226 Change is -0.001365730515975 Root 3 : 11.593246582339020 Change is -0.001969153412475 Root 4 : 13.514629248489050 Change is -0.001477070932177 Root 5 : 13.947640347089650 Change is -0.001311614556600 Root 6 : 14.386708135722680 Change is -0.000242630021641 Root 7 : 14.386708135732190 Change is -0.000242630021665 Root 8 : 16.457002352238260 Change is -0.001758034727913 Root 9 : 17.082514983866440 Change is -0.000250364158590 Root 10 : 17.082514983881180 Change is -0.000250364158523 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.732693147297943 Change is -0.000006827074105 Root 2 : 9.421027845032130 Change is -0.000000257100095 Root 3 : 11.593219270484850 Change is -0.000027311854168 Root 4 : 13.514612800806920 Change is -0.000016447682130 Root 5 : 13.947634161039700 Change is -0.000006186049956 Root 6 : 14.386708135722620 Change is -0.000000000000054 Root 7 : 14.386708135732180 Change is -0.000000000000006 Root 8 : 16.456990066593570 Change is -0.000012285644692 Root 9 : 17.082514983866410 Change is -0.000000000000030 Root 10 : 17.082514983881140 Change is -0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.9124 3.6573 0.8441 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6071 0.3686 0.1486 9 1.3714 -0.0161 0.0000 1.8811 0.7872 10 0.0161 1.3714 0.0000 1.8811 0.7872 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4434 0.1966 0.3786 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1653 0.0273 0.0301 9 -0.6684 0.0078 0.0000 0.4468 0.4745 10 -0.0078 -0.6684 0.0000 0.4468 0.4745 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.0096 -0.8210 0.0000 10 0.8210 -0.0096 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0893 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8170 -0.8170 -0.6689 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 -0.4062 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8210 0.0096 10 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.8210 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9.3397 -9.3369 0.0000 0.0010 10 -9.3369 9.3397 0.0000 0.0010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8479 0.8479 0.5653 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1004 0.1004 0.0669 9 -0.9167 -0.0001 0.0000 0.9168 0.6112 10 -0.0001 -0.9167 0.0000 0.9168 0.6112 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 3.7327 eV 332.16 nm f=0.0000 =2.000 1A -> 2A -0.68435 1A -> 4A 0.17301 1B -> 2B 0.68435 1B -> 4B -0.17301 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.947597188613 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.4210 eV 131.60 nm f=0.8441 =0.000 1A -> 2A 0.69295 1A -> 4A 0.13796 1B -> 2B 0.69295 1B -> 4B 0.13796 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.5932 eV 106.95 nm f=0.0000 =2.000 1A -> 3A -0.70430 1B -> 3B 0.70430 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.5146 eV 91.74 nm f=0.0000 =0.000 1A -> 3A 0.70657 1B -> 3B 0.70657 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.9476 eV 88.89 nm f=0.0000 =2.000 1A -> 2A -0.17626 1A -> 4A -0.68175 1B -> 2B 0.17626 1B -> 4B 0.68175 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.3867 eV 86.18 nm f=0.0000 =2.000 1A -> 5A -0.38278 1A -> 6A -0.59343 1B -> 5B 0.38278 1B -> 6B 0.59344 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.3867 eV 86.18 nm f=0.0000 =2.000 1A -> 5A 0.59343 1A -> 6A -0.38278 1B -> 5B -0.59344 1B -> 6B 0.38278 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.4570 eV 75.34 nm f=0.1486 =0.000 1A -> 2A 0.13747 1A -> 4A -0.69345 1B -> 2B 0.13747 1B -> 4B -0.69345 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 17.0825 eV 72.58 nm f=0.7872 =0.000 1A -> 5A 0.44912 1A -> 6A 0.54615 1B -> 5B 0.44911 1B -> 6B 0.54616 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 17.0825 eV 72.58 nm f=0.7872 =0.000 1A -> 5A 0.54615 1A -> 6A -0.44912 1B -> 5B 0.54616 1B -> 6B -0.44911 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 17 2.551130 Leave Link 108 at Wed Jan 20 17:00:38 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 1.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 550.2936629 550.2936629 Leave Link 202 at Wed Jan 20 17:00:38 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 0.3919831175 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 Wed Jan 20 17:00:38 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= 6.51D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.08851561275559 Leave Link 401 at Wed Jan 20 17:00:39 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= -1.07538937019035 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 Wed Jan 20 17:00:40 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 0.15532553D+02 **** Warning!!: The largest beta MO coefficient is 0.15532553D+02 Leave Link 801 at Wed Jan 20 17:00:40 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 3.298733303434948 Root 2 : 9.193731802007409 Root 3 : 11.505796758012990 Root 4 : 13.409731295624730 Root 5 : 13.706762693251100 Root 6 : 14.267506632232080 Root 7 : 14.267506632242520 Root 8 : 16.138184214331560 Root 9 : 16.929167019296080 Root 10 : 16.929167019311750 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002949586097884 Root 2 not converged, maximum delta is 0.003734915421520 Root 3 not converged, maximum delta is 0.003024061393142 Root 4 not converged, maximum delta is 0.003321319672298 Root 5 not converged, maximum delta is 0.002695794527762 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002358901741221 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.297414287517400 Change is -0.001319015917548 Root 2 : 9.192459916548527 Change is -0.001271885458883 Root 3 : 11.504012597265970 Change is -0.001784160747021 Root 4 : 13.408334474237040 Change is -0.001396821387684 Root 5 : 13.705901208348820 Change is -0.000861484902276 Root 6 : 14.267280817513890 Change is -0.000225814718192 Root 7 : 14.267280817524290 Change is -0.000225814718222 Root 8 : 16.137193149103490 Change is -0.000991065228072 Root 9 : 16.928933009835060 Change is -0.000234009461022 Root 10 : 16.928933009850710 Change is -0.000234009461046 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.297410870395693 Change is -0.000003417121707 Root 2 : 9.192459576446350 Change is -0.000000340102176 Root 3 : 11.503982248249670 Change is -0.000030349016304 Root 4 : 13.408315633688840 Change is -0.000018840548201 Root 5 : 13.705897338672260 Change is -0.000003869676568 Root 6 : 14.267280817513810 Change is -0.000000000000079 Root 7 : 14.267280817524310 Change is 0.000000000000012 Root 8 : 16.137185916727660 Change is -0.000007232375829 Root 9 : 16.928933009835070 Change is 0.000000000000018 Root 10 : 16.928933009850770 Change is 0.000000000000060 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.9745 3.8987 0.8780 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5877 0.3454 0.1366 9 1.3032 -0.4594 0.0000 1.9094 0.7919 10 0.4594 1.3032 0.0000 1.9094 0.7919 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4347 0.1890 0.3729 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1415 0.0200 0.0225 9 -0.6265 0.2209 0.0000 0.4413 0.4729 10 -0.2209 -0.6265 0.0000 0.4413 0.4729 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.2817 -0.7992 0.0000 10 0.7992 -0.2817 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1090 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8260 -0.8260 -0.6736 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 -0.3611 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.7992 0.2817 10 0.0000 0.0000 0.0000 0.0000 -0.2817 -0.7992 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 259.6401 -259.6430 0.0000 -0.0010 10 -259.6430 259.6401 0.0000 -0.0010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8584 0.8584 0.5722 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0832 0.0832 0.0555 9 -0.8165 -0.1015 0.0000 0.9180 0.6120 10 -0.1015 -0.8165 0.0000 0.9180 0.6120 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 3.2974 eV 376.00 nm f=0.0000 =2.000 1A -> 2A -0.68615 1A -> 4A 0.16599 1B -> 2B 0.68615 1B -> 4B -0.16599 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.954293568345 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 9.1925 eV 134.88 nm f=0.8780 =0.000 1A -> 2A 0.69184 1A -> 4A 0.14341 1B -> 2B 0.69184 1B -> 4B 0.14341 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.5040 eV 107.78 nm f=0.0000 =2.000 1A -> 3A -0.70439 1B -> 3B 0.70439 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.4083 eV 92.47 nm f=0.0000 =0.000 1A -> 3A 0.70654 1B -> 3B 0.70654 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.7059 eV 90.46 nm f=0.0000 =2.000 1A -> 2A -0.16911 1A -> 4A -0.68368 1B -> 2B 0.16911 1B -> 4B 0.68368 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.2673 eV 86.90 nm f=0.0000 =2.000 1A -> 5A 0.43759 1A -> 6A -0.55432 1B -> 5B 0.55436 1B -> 6B -0.43754 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2673 eV 86.90 nm f=0.0000 =2.000 1A -> 5A 0.55432 1A -> 6A 0.43759 1B -> 5B -0.43754 1B -> 6B -0.55436 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 16.1372 eV 76.83 nm f=0.1366 =0.000 1A -> 2A 0.14294 1A -> 4A -0.69235 1B -> 2B 0.14294 1B -> 4B -0.69235 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.9289 eV 73.24 nm f=0.7919 =0.000 1A -> 5A -0.53515 1A -> 6A 0.46217 1B -> 5B 0.46222 1B -> 6B -0.53511 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.9289 eV 73.24 nm f=0.7919 =0.000 1A -> 5A 0.46217 1A -> 6A 0.53515 1B -> 5B 0.53511 1B -> 6B 0.46222 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 18 2.645617 Leave Link 108 at Wed Jan 20 17:00:45 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 1.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 511.6888778 511.6888778 Leave Link 202 at Wed Jan 20 17:00:45 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 0.3779837204 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 Wed Jan 20 17:00:45 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= 7.34D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.08025478065608 Leave Link 401 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:00:46 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.14737340D+02 **** Warning!!: The largest beta MO coefficient is 0.14737340D+02 Leave Link 801 at Wed Jan 20 17:00:47 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.888161031926163 Root 2 : 8.978287823579830 Root 3 : 11.423771045497940 Root 4 : 13.309995281267550 Root 5 : 13.482593214871150 Root 6 : 14.161926597973870 Root 7 : 14.161926597984040 Root 8 : 15.841089005629240 Root 9 : 16.787876608911120 Root 10 : 16.787876608927180 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002683299366571 Root 2 not converged, maximum delta is 0.003569601697323 Root 3 not converged, maximum delta is 0.003182164794683 Root 4 not converged, maximum delta is 0.003664248970443 Root 5 not converged, maximum delta is 0.002935203696111 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001787700059379 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.886992374879368 Change is -0.001168657046795 Root 2 : 8.977119287025920 Change is -0.001168536553912 Root 3 : 11.422171360806140 Change is -0.001599684691793 Root 4 : 13.308695212073090 Change is -0.001300069194459 Root 5 : 13.481978112213210 Change is -0.000615102657934 Root 6 : 14.161606293357270 Change is -0.000320304616604 Root 7 : 14.161606293367460 Change is -0.000320304616586 Root 8 : 15.840473277903700 Change is -0.000615727725539 Root 9 : 16.787687676984120 Change is -0.000188931927003 Root 10 : 16.787687677000150 Change is -0.000188931927027 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. DSYEVD-2 returned Info= 53 IAlg= 4 N= 26 NDim= 26 NE2= 931004 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001059796433338 Root 4 not converged, maximum delta is 0.001006402058788 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.886989106878703 Change is -0.000003268000666 Root 2 : 8.977118729381946 Change is -0.000000557643973 Root 3 : 11.422139676696490 Change is -0.000031684109655 Root 4 : 13.308674267434640 Change is -0.000020944638448 Root 5 : 13.481975457483900 Change is -0.000002654729316 Root 6 : 14.161606293357270 Change is -0.000000000000003 Root 7 : 14.161606293367440 Change is -0.000000000000021 Root 8 : 15.840468654850830 Change is -0.000004623052870 Root 9 : 16.787687676984050 Change is -0.000000000000069 Root 10 : 16.787687677000160 Change is 0.000000000000012 Iteration 4 Dimension 28 NMult 26 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.886989106878686 Change is -0.000000000000017 Root 2 : 8.977118729381852 Change is -0.000000000000094 Root 3 : 11.422138527230640 Change is -0.000001149465853 Root 4 : 13.308674170077690 Change is -0.000000097356948 Root 5 : 13.481975457483950 Change is 0.000000000000051 Root 6 : 14.161606293357260 Change is -0.000000000000009 Root 7 : 14.161606293367410 Change is -0.000000000000021 Root 8 : 15.840468654850820 Change is -0.000000000000009 Root 9 : 16.787687676984060 Change is 0.000000000000009 Root 10 : 16.787687677000130 Change is -0.000000000000036 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.0363 4.1465 0.9120 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5687 0.3235 0.1255 9 1.3844 -0.1388 0.0000 1.9359 0.7962 10 0.1388 1.3844 0.0000 1.9359 0.7962 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4256 0.1811 0.3660 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.1189 0.0141 0.0162 9 -0.6571 0.0659 0.0000 0.4361 0.4712 10 -0.0659 -0.6571 0.0000 0.4361 0.4712 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.0871 -0.8692 0.0000 10 0.8692 -0.0871 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1259 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8343 -0.8343 -0.6784 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 -0.3147 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8692 0.0871 10 0.0000 0.0000 0.0000 0.0000 -0.0871 -0.8692 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 85.3187 -85.3189 0.0000 -0.0001 10 -85.3189 85.3187 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 -0.8666 0.8666 0.5777 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0676 0.0676 0.0451 9 -0.9096 -0.0091 0.0000 0.9188 0.6125 10 -0.0091 -0.9096 0.0000 0.9188 0.6125 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 2.8870 eV 429.46 nm f=0.0000 =2.000 1A -> 2A -0.68781 1A -> 4A 0.15926 1B -> 2B 0.68781 1B -> 4B -0.15926 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.960268756661 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.9771 eV 138.11 nm f=0.9120 =0.000 1A -> 2A 0.69084 1A -> 4A 0.14816 1B -> 2B 0.69084 1B -> 4B 0.14816 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.4221 eV 108.55 nm f=0.0000 =2.000 1A -> 3A -0.70447 1B -> 3B 0.70447 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.3087 eV 93.16 nm f=0.0000 =0.000 1A -> 3A 0.70652 1B -> 3B 0.70652 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.4820 eV 91.96 nm f=0.0000 =2.000 1A -> 2A -0.16225 1A -> 4A -0.68543 1B -> 2B 0.16225 1B -> 4B 0.68543 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.1616 eV 87.55 nm f=0.0000 =2.000 1A -> 5A -0.67942 1A -> 6A 0.19292 1B -> 5B 0.67942 1B -> 6B -0.19293 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1616 eV 87.55 nm f=0.0000 =2.000 1A -> 5A 0.19292 1A -> 6A 0.67942 1B -> 5B -0.19293 1B -> 6B -0.67942 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.8405 eV 78.27 nm f=0.1255 =0.000 1A -> 2A 0.14771 1A -> 4A -0.69136 1B -> 2B 0.14771 1B -> 4B -0.69136 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.7877 eV 73.85 nm f=0.7962 =0.000 1A -> 5A 0.69554 1A -> 6A -0.12736 1B -> 5B 0.69554 1B -> 6B -0.12736 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.7877 eV 73.85 nm f=0.7962 =0.000 1A -> 5A 0.12736 1A -> 6A 0.69554 1B -> 5B 0.12736 1B -> 6B 0.69554 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 19 2.740103 Leave Link 108 at Wed Jan 20 17:00:52 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 1.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188 Leave Link 202 at Wed Jan 20 17:00:52 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 0.3649497990 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 Wed Jan 20 17:00:52 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= 8.19D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.07229583658585 Leave Link 401 at Wed Jan 20 17:00:53 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= -1.05741606346297 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 Wed Jan 20 17:00:54 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 0.13992620D+02 **** Warning!!: The largest beta MO coefficient is 0.13992620D+02 Leave Link 801 at Wed Jan 20 17:00:54 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.501709998627968 Root 2 : 8.775749318242640 Root 3 : 11.348531644543610 Root 4 : 13.216353841034910 Root 5 : 13.275019526311520 Root 6 : 14.068997913965610 Root 7 : 14.068997913974530 Root 8 : 15.566023081685000 Root 9 : 16.658415306950640 Root 10 : 16.658415306961890 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002435414098076 Root 2 not converged, maximum delta is 0.003389378490601 Root 3 not converged, maximum delta is 0.003115613421314 Root 4 not converged, maximum delta is 0.003931813305820 Root 5 not converged, maximum delta is 0.003057808072609 Root 6 not converged, maximum delta is 0.002214961774336 Root 7 not converged, maximum delta is 0.002214961774330 Root 8 not converged, maximum delta is 0.001515198828686 Root 9 not converged, maximum delta is 0.001036811585011 Root 10 not converged, maximum delta is 0.001036811585071 Excitation Energies [eV] at current iteration: Root 1 : 2.500394170140573 Change is -0.001315828487395 Root 2 : 8.774690039624476 Change is -0.001059278618164 Root 3 : 11.347073188576030 Change is -0.001458455967582 Root 4 : 13.215161854956140 Change is -0.001191986078767 Root 5 : 13.274394020383930 Change is -0.000625505927591 Root 6 : 14.068688440122470 Change is -0.000309473843141 Root 7 : 14.068688440131450 Change is -0.000309473843081 Root 8 : 15.565589431553470 Change is -0.000433650131532 Root 9 : 16.657980010961340 Change is -0.000435295989297 Root 10 : 16.657980010972650 Change is -0.000435295989236 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001128571961384 Root 4 not converged, maximum delta is 0.001052104398024 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.500390288251104 Change is -0.000003881889469 Root 2 : 8.774688918849844 Change is -0.000001120774633 Root 3 : 11.347040720732420 Change is -0.000032467843609 Root 4 : 13.215139475338590 Change is -0.000022379617551 Root 5 : 13.274391423512550 Change is -0.000002596871372 Root 6 : 14.068688175627610 Change is -0.000000264494866 Root 7 : 14.068688175636450 Change is -0.000000264494999 Root 8 : 15.565586597713640 Change is -0.000002833839827 Root 9 : 16.657979752563110 Change is -0.000000258398231 Root 10 : 16.657979752574470 Change is -0.000000258398189 Iteration 4 Dimension 32 NMult 30 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 0.001043579360351 Root 7 not converged, maximum delta is 0.001043579360351 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.500390288251086 Change is -0.000000000000018 Root 2 : 8.774688918849849 Change is 0.000000000000006 Root 3 : 11.347039449090150 Change is -0.000001271642277 Root 4 : 13.215139373163210 Change is -0.000000102175383 Root 5 : 13.274391423512550 Change is -0.000000000000006 Root 6 : 14.068688175627590 Change is -0.000000000000012 Root 7 : 14.068688175636510 Change is 0.000000000000066 Root 8 : 15.565586597713650 Change is 0.000000000000012 Root 9 : 16.657979752563080 Change is -0.000000000000030 Root 10 : 16.657979752574410 Change is -0.000000000000060 Convergence on energies, max DE= 1.27D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 2.0977 4.4005 0.9460 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5504 0.3030 0.1155 9 1.3296 -0.4390 0.0000 1.9605 0.8001 10 0.4390 1.3296 0.0000 1.9605 0.8001 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4160 0.1731 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 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0976 0.0095 0.0111 9 -0.6234 0.2058 0.0000 0.4310 0.4694 10 -0.2058 -0.6234 0.0000 0.4310 0.4694 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.2820 -0.8541 0.0000 10 0.8541 -0.2820 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1400 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.8419 -0.8419 -0.6830 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 -0.2674 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.8541 0.2820 10 0.0000 0.0000 0.0000 0.0000 -0.2820 -0.8541 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 265.1606 -265.1605 0.0000 0.0000 10 -265.1605 265.1606 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8727 0.8727 0.5818 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0537 0.0537 0.0358 9 -0.8289 -0.0904 0.0000 0.9192 0.6128 10 -0.0904 -0.8289 0.0000 0.9192 0.6128 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 2.5004 eV 495.86 nm f=0.0000 =2.000 1A -> 2A -0.68931 1A -> 4A 0.15287 1B -> 2B 0.68931 1B -> 4B -0.15287 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.965591138301 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.7747 eV 141.30 nm f=0.9460 =0.000 1A -> 2A 0.68995 1A -> 4A 0.15228 1B -> 2B 0.68995 1B -> 4B 0.15228 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.3470 eV 109.27 nm f=0.0000 =2.000 1A -> 3A -0.70455 1B -> 3B 0.70455 Excited state symmetry could not be determined. Excited State 4: 1.000-?Sym 13.2151 eV 93.82 nm f=0.0000 =0.000 1A -> 3A 0.70649 1B -> 3B 0.70649 Excited state symmetry could not be determined. Excited State 5: 3.000-?Sym 13.2744 eV 93.40 nm f=0.0000 =2.000 1A -> 2A -0.15574 1A -> 4A -0.68703 1B -> 2B 0.15574 1B -> 4B 0.68703 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 14.0687 eV 88.13 nm f=0.0000 =2.000 1A -> 5A -0.64204 1A -> 6A -0.29442 1B -> 5B 0.62978 1B -> 6B 0.31980 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.0687 eV 88.13 nm f=0.0000 =2.000 1A -> 5A -0.29442 1A -> 6A 0.64204 1B -> 5B 0.31980 1B -> 6B -0.62978 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.5656 eV 79.65 nm f=0.1155 =0.000 1A -> 2A 0.15186 1A -> 4A -0.69047 1B -> 2B 0.15186 1B -> 4B -0.69047 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.6580 eV 74.43 nm f=0.8001 =0.000 1A -> 5A 0.67574 1A -> 6A 0.20825 1B -> 5B 0.66689 1B -> 6B 0.23505 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.6580 eV 74.43 nm f=0.8001 =0.000 1A -> 5A -0.20825 1A -> 6A 0.67574 1B -> 5B -0.23505 1B -> 6B 0.66689 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:00:59 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 20 2.834589 Leave Link 108 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 445.7378669 445.7378669 Leave Link 202 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3527848057 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 Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 9.05D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.06464711556371 Leave Link 401 at Wed Jan 20 17:01:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:01:02 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 Wed Jan 20 17:01:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: Root 1 : 2.137698617004911 Root 2 : 8.585796944357320 Root 3 : 11.279395104342160 Root 4 : 13.082475313055440 Root 5 : 13.128305606649150 Root 6 : 13.987944187027890 Root 7 : 13.987944187040100 Root 8 : 15.311727640588200 Root 9 : 16.539565385709180 Root 10 : 16.539565385724490 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002214209265542 Root 2 not converged, maximum delta is 0.003243456556835 Root 3 not converged, maximum delta is 0.003088865433380 Root 4 not converged, maximum delta is 0.003125806335210 Root 5 not converged, maximum delta is 0.004180269135518 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001681034933692 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.136503706033096 Change is -0.001194910971816 Root 2 : 8.584832104816988 Change is -0.000964839540332 Root 3 : 11.278101049331380 Change is -0.001294055010775 Root 4 : 13.081816539790680 Change is -0.000658773264762 Root 5 : 13.127230138800530 Change is -0.001075467848620 Root 6 : 13.987633369533520 Change is -0.000310817494362 Root 7 : 13.987633369545710 Change is -0.000310817494386 Root 8 : 15.311245353749690 Change is -0.000482286838512 Root 9 : 16.539146729625550 Change is -0.000418656083630 Root 10 : 16.539146729640840 Change is -0.000418656083660 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001235583438179 Root 4 has converged. Root 5 not converged, maximum delta is 0.001081169828999 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.001081722260180 Root 10 not converged, maximum delta is 0.001081722260173 Excitation Energies [eV] at current iteration: Root 1 : 2.136500549041666 Change is -0.000003156991429 Root 2 : 8.584828269873611 Change is -0.000003834943375 Root 3 : 11.278066145264970 Change is -0.000034904066409 Root 4 : 13.081814059664370 Change is -0.000002480126314 Root 5 : 13.127206752254470 Change is -0.000023386546055 Root 6 : 13.987633369533530 Change is 0.000000000000006 Root 7 : 13.987633369545730 Change is 0.000000000000018 Root 8 : 15.311242940592840 Change is -0.000002413156849 Root 9 : 16.539146729625560 Change is 0.000000000000012 Root 10 : 16.539146729640890 Change is 0.000000000000054 Iteration 4 Dimension 30 NMult 26 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 0.012636485954842 Root 7 not converged, maximum delta is 0.012636485954847 Root 8 has converged. Root 9 not converged, maximum delta is 0.001128560431873 Root 10 not converged, maximum delta is 0.001128560431872 Excitation Energies [eV] at current iteration: Root 1 : 2.136500549041660 Change is -0.000000000000006 Root 2 : 8.584828269873618 Change is 0.000000000000006 Root 3 : 11.278064738011890 Change is -0.000001407253086 Root 4 : 13.081814059664350 Change is -0.000000000000012 Root 5 : 13.127206648795340 Change is -0.000000103459133 Root 6 : 13.987633363948260 Change is -0.000000005585271 Root 7 : 13.987633363960460 Change is -0.000000005585264 Root 8 : 15.311242940592800 Change is -0.000000000000036 Root 9 : 16.539146345439680 Change is -0.000000384185885 Root 10 : 16.539146345454990 Change is -0.000000384185897 Iteration 5 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 0.012336679704927 Root 7 not converged, maximum delta is 0.012336679704921 Root 8 has converged. Root 9 not converged, maximum delta is 0.001397276042869 Root 10 not converged, maximum delta is 0.001397276042864 Excitation Energies [eV] at current iteration: Root 1 : 2.136500549041640 Change is -0.000000000000020 Root 2 : 8.584828269873602 Change is -0.000000000000017 Root 3 : 11.278064738011880 Change is -0.000000000000006 Root 4 : 13.081814059664350 Change is -0.000000000000002 Root 5 : 13.127206648795300 Change is -0.000000000000039 Root 6 : 13.987633195944960 Change is -0.000000168003295 Root 7 : 13.987633195957150 Change is -0.000000168003313 Root 8 : 15.311242940592790 Change is -0.000000000000009 Root 9 : 16.539146345435450 Change is -0.000000000004229 Root 10 : 16.539146345450750 Change is -0.000000000004242 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.1589 4.6609 0.9803 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5329 0.2840 0.1065 9 1.4076 -0.0433 0.0000 1.9832 0.8036 10 0.0433 1.4076 0.0000 1.9832 0.8036 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.4062 0.1650 0.3487 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0774 0.0060 0.0071 9 -0.6525 0.0201 0.0000 0.4261 0.4674 10 -0.0201 -0.6525 0.0000 0.4261 0.4674 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.0285 -0.9248 0.0000 10 0.9248 -0.0285 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1514 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 -0.8489 -0.8489 -0.6874 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 -0.2195 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9248 0.0285 10 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.9248 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 28.3215 -28.3216 0.0000 0.0000 10 -28.3216 28.3215 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8769 0.8769 0.5846 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0413 0.0413 0.0275 9 -0.9184 -0.0009 0.0000 0.9193 0.6129 10 -0.0009 -0.9184 0.0000 0.9193 0.6129 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 2.1365 eV 580.31 nm f=0.0000 =2.000 1A -> 2A -0.69068 1A -> 4A 0.14685 1B -> 2B 0.69068 1B -> 4B -0.14685 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.970323564476 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.5848 eV 144.42 nm f=0.9803 =0.000 1A -> 2A 0.68915 1A -> 4A 0.15587 1B -> 2B 0.68915 1B -> 4B 0.15587 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.2781 eV 109.93 nm f=0.0000 =2.000 1A -> 3A -0.70464 1B -> 3B 0.70464 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 13.0818 eV 94.78 nm f=0.0000 =2.000 1A -> 2A -0.14961 1A -> 4A -0.68847 1B -> 2B 0.14961 1B -> 4B 0.68847 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.1272 eV 94.45 nm f=0.0000 =0.000 1A -> 3A 0.70646 1B -> 3B 0.70646 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.9876 eV 88.64 nm f=0.0000 =2.000 1A -> 5A -0.50290 1A -> 6A 0.49603 1B -> 5B 0.17432 1B -> 6B 0.68452 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9876 eV 88.64 nm f=0.0000 =2.000 1A -> 5A 0.49603 1A -> 6A 0.50290 1B -> 5B -0.68452 1B -> 6B 0.17432 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.3112 eV 80.98 nm f=0.1065 =0.000 1A -> 2A 0.15547 1A -> 4A -0.68967 1B -> 2B 0.15547 1B -> 4B -0.68967 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.5391 eV 74.96 nm f=0.8036 =0.000 1A -> 5A 0.56441 1A -> 6A -0.42596 1B -> 5B 0.26318 1B -> 6B 0.65630 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.5391 eV 74.96 nm f=0.8036 =0.000 1A -> 5A 0.42596 1A -> 6A 0.56441 1B -> 5B 0.65630 1B -> 6B -0.26318 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 21 2.929076 Leave Link 108 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 417.4444123 417.4444123 Leave Link 202 at Wed Jan 20 17:01:09 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 0.3414046507 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 Wed Jan 20 17:01:09 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= 9.89D-04 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.05731221376425 Leave Link 401 at Wed Jan 20 17:01:10 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=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 Wed Jan 20 17:01:12 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 Wed Jan 20 17:01:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.795068457693435 Root 2 : 8.408026924045840 Root 3 : 11.215733507368950 Root 4 : 12.903879117805120 Root 5 : 13.045631810298290 Root 6 : 13.917973757604150 Root 7 : 13.917973757614320 Root 8 : 15.076582921969000 Root 9 : 16.431064361273400 Root 10 : 16.431064361285930 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.002010570768543 Root 2 not converged, maximum delta is 0.003053611318319 Root 3 not converged, maximum delta is 0.003011909921924 Root 4 not converged, maximum delta is 0.003132808560764 Root 5 not converged, maximum delta is 0.004281333286470 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001823993689695 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.794169413247843 Change is -0.000899044445592 Root 2 : 8.407185971425125 Change is -0.000840952620714 Root 3 : 11.214648069577500 Change is -0.001085437791454 Root 4 : 12.903039945600740 Change is -0.000839172204373 Root 5 : 13.044447687718470 Change is -0.001184122579821 Root 6 : 13.917662380686820 Change is -0.000311376917331 Root 7 : 13.917662380696960 Change is -0.000311376917362 Root 8 : 15.076132686929480 Change is -0.000450235039511 Root 9 : 16.430665824764670 Change is -0.000398536508731 Root 10 : 16.430665824777210 Change is -0.000398536508719 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001337140359657 Root 4 has converged. Root 5 not converged, maximum delta is 0.001216431385830 Root 6 not converged, maximum delta is 0.001776875966784 Root 7 not converged, maximum delta is 0.001776875966782 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.794167301294918 Change is -0.000002111952925 Root 2 : 8.407163155156166 Change is -0.000022816268959 Root 3 : 11.214611278978720 Change is -0.000036790598776 Root 4 : 12.903037129519940 Change is -0.000002816080803 Root 5 : 13.044419868972300 Change is -0.000027818746177 Root 6 : 13.917662380686810 Change is -0.000000000000006 Root 7 : 13.917662380696970 Change is 0.000000000000012 Root 8 : 15.076130072551960 Change is -0.000002614377527 Root 9 : 16.430665824764680 Change is 0.000000000000012 Root 10 : 16.430665824777200 Change is -0.000000000000012 Iteration 4 Dimension 30 NMult 26 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.794167301294894 Change is -0.000000000000024 Root 2 : 8.407163155156155 Change is -0.000000000000012 Root 3 : 11.214609843241530 Change is -0.000001435737195 Root 4 : 12.903037129519930 Change is -0.000000000000012 Root 5 : 13.044419719484360 Change is -0.000000149487933 Root 6 : 13.917662135660430 Change is -0.000000245026381 Root 7 : 13.917662135670620 Change is -0.000000245026351 Root 8 : 15.076130072551980 Change is 0.000000000000024 Root 9 : 16.430665820815460 Change is -0.000000003949216 Root 10 : 16.430665820828050 Change is -0.000000003949149 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-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 2.2199 4.9278 1.0150 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5164 0.2667 0.0985 9 1.4038 -0.1831 0.0000 2.0042 0.8068 10 0.1831 1.4038 0.0000 2.0042 0.8068 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3961 0.1569 0.3386 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0584 0.0034 0.0041 9 -0.6437 0.0840 0.0000 0.4214 0.4653 10 -0.0840 -0.6437 0.0000 0.4214 0.4653 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.1230 -0.9428 0.0000 10 0.9428 -0.1230 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1603 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 -0.8552 -0.8552 -0.6918 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 -0.1712 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9428 0.1230 10 0.0000 0.0000 0.0000 0.0000 -0.1230 -0.9428 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 122.0892 -122.0864 0.0000 0.0009 10 -122.0864 122.0892 0.0000 0.0009 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8794 0.8794 0.5863 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0302 0.0302 0.0201 9 -0.9037 -0.0154 0.0000 0.9191 0.6127 10 -0.0154 -0.9037 0.0000 0.9191 0.6127 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 1.7942 eV 691.04 nm f=0.0000 =2.000 1A -> 2A -0.69191 1A -> 4A 0.14121 1B -> 2B 0.69191 1B -> 4B -0.14121 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.974523686146 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.4072 eV 147.47 nm f=1.0150 =0.000 1A -> 2A 0.68844 1A -> 4A 0.15900 1B -> 2B 0.68844 1B -> 4B 0.15900 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.2146 eV 110.56 nm f=0.0000 =2.000 1A -> 3A -0.70473 1B -> 3B 0.70473 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.9030 eV 96.09 nm f=0.0000 =2.000 1A -> 2A -0.14387 1A -> 4A -0.68977 1B -> 2B 0.14387 1B -> 4B 0.68977 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 13.0444 eV 95.05 nm f=0.0000 =0.000 1A -> 3A 0.70643 1B -> 3B 0.70643 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.9177 eV 89.08 nm f=0.0000 =2.000 1A -> 6A -0.70641 1B -> 5B 0.70641 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9177 eV 89.08 nm f=0.0000 =2.000 1A -> 5A 0.70641 1B -> 6B -0.70641 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 15.0761 eV 82.24 nm f=0.0985 =0.000 1A -> 2A 0.15861 1A -> 4A -0.68896 1B -> 2B 0.15861 1B -> 4B -0.68896 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.4307 eV 75.46 nm f=0.8068 =0.000 1A -> 6A 0.70704 1B -> 5B 0.70704 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.4307 eV 75.46 nm f=0.8068 =0.000 1A -> 5A 0.70704 1B -> 6B 0.70704 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:18 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 22 3.023562 Leave Link 108 at Wed Jan 20 17:01:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971 Leave Link 202 at Wed Jan 20 17:01:18 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 0.3307357554 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 Wed Jan 20 17:01:18 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= 1.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.05029049682989 Leave Link 401 at Wed Jan 20 17:01:19 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=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 Wed Jan 20 17:01:20 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 0.12569136D+02 **** Warning!!: The largest beta MO coefficient is 0.12569136D+02 Leave Link 801 at Wed Jan 20 17:01:20 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.472931824971051 Root 2 : 8.242049685594111 Root 3 : 11.157227320954210 Root 4 : 12.737650677177790 Root 5 : 12.967599129760180 Root 6 : 13.858335326030320 Root 7 : 13.858335326040740 Root 8 : 14.859392060640620 Root 9 : 16.332335885792370 Root 10 : 16.332335885803090 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001824039668375 Root 2 not converged, maximum delta is 0.001429251175123 Root 3 not converged, maximum delta is 0.002867094859465 Root 4 not converged, maximum delta is 0.003171838995641 Root 5 not converged, maximum delta is 0.004423580263605 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001895736569673 Root 9 not converged, maximum delta is 0.001345896626490 Root 10 not converged, maximum delta is 0.001345896626450 Excitation Energies [eV] at current iteration: Root 1 : 1.472229284423465 Change is -0.000702540547586 Root 2 : 8.241560799234710 Change is -0.000488886359401 Root 3 : 11.156146022360570 Change is -0.001081298593642 Root 4 : 12.736967267658640 Change is -0.000683409519150 Root 5 : 12.966437540090790 Change is -0.001161589669389 Root 6 : 13.858089425033830 Change is -0.000245900996489 Root 7 : 13.858089425044250 Change is -0.000245900996489 Root 8 : 14.858963637379740 Change is -0.000428423260871 Root 9 : 16.332108194569310 Change is -0.000227691223058 Root 10 : 16.332108194580130 Change is -0.000227691222961 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001313200496764 Root 3 not converged, maximum delta is 0.001455713191219 Root 4 has converged. Root 5 not converged, maximum delta is 0.001300289558847 Root 6 not converged, maximum delta is 0.001316571313856 Root 7 not converged, maximum delta is 0.001316571313856 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.472227598760274 Change is -0.000001685663190 Root 2 : 8.241286170736608 Change is -0.000274628498101 Root 3 : 11.156107472921910 Change is -0.000038549438662 Root 4 : 12.736965041492290 Change is -0.000002226166350 Root 5 : 12.966407103340450 Change is -0.000030436750336 Root 6 : 13.858089425033800 Change is -0.000000000000030 Root 7 : 13.858089425044300 Change is 0.000000000000048 Root 8 : 14.858960908875170 Change is -0.000002728504573 Root 9 : 16.332107615937080 Change is -0.000000578632229 Root 10 : 16.332107615947680 Change is -0.000000578632440 Iteration 4 Dimension 33 NMult 28 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001549282002414 Root 7 not converged, maximum delta is 0.001549282002415 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.472227598760268 Change is -0.000000000000006 Root 2 : 8.241285429229576 Change is -0.000000741507033 Root 3 : 11.156105935436190 Change is -0.000001537485719 Root 4 : 12.736965041492280 Change is -0.000000000000006 Root 5 : 12.966406945926680 Change is -0.000000157413778 Root 6 : 13.858088981486230 Change is -0.000000443547575 Root 7 : 13.858088981496580 Change is -0.000000443547714 Root 8 : 14.858960908052550 Change is -0.000000000822625 Root 9 : 16.332107615937080 Change is 0.000000000000000 Root 10 : 16.332107615947710 Change is 0.000000000000024 Convergence on energies, max DE= 1.54D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.2806 5.2012 1.0502 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5010 0.2510 0.0914 9 1.3455 -0.4617 0.0000 2.0236 0.8097 10 0.4617 1.3455 0.0000 2.0236 0.8097 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3859 0.1490 0.3279 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0406 0.0016 0.0020 9 -0.6108 0.2096 0.0000 0.4170 0.4632 10 -0.2096 -0.6108 0.0000 0.4170 0.4632 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.3168 -0.9234 0.0000 10 0.9234 -0.3168 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1669 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 -0.8609 -0.8609 -0.6961 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 -0.1228 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9234 0.3168 10 0.0000 0.0000 0.0000 0.0000 -0.3168 -0.9234 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 301.4762 -301.4762 0.0000 0.0000 10 -301.4762 301.4762 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8802 0.8802 0.5868 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0203 0.0203 0.0136 9 -0.8219 -0.0968 0.0000 0.9186 0.6124 10 -0.0968 -0.8219 0.0000 0.9186 0.6124 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 1.4722 eV 842.15 nm f=0.0000 =2.000 1A -> 2A -0.69301 1A -> 4A 0.13596 1B -> 2B 0.69301 1B -> 4B -0.13596 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.978244258589 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.2413 eV 150.44 nm f=1.0502 =0.000 1A -> 2A 0.68781 1A -> 4A 0.16173 1B -> 2B 0.68781 1B -> 4B 0.16173 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.1561 eV 111.14 nm f=0.0000 =2.000 1A -> 3A -0.70482 1B -> 3B 0.70482 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.7370 eV 97.34 nm f=0.0000 =2.000 1A -> 2A -0.13851 1A -> 4A -0.69093 1B -> 2B 0.13851 1B -> 4B 0.69093 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.9664 eV 95.62 nm f=0.0000 =0.000 1A -> 3A 0.70641 1B -> 3B 0.70641 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8581 eV 89.47 nm f=0.0000 =2.000 1A -> 5A -0.69216 1A -> 6A 0.14136 1B -> 5B 0.69216 1B -> 6B -0.14136 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8581 eV 89.47 nm f=0.0000 =2.000 1A -> 5A 0.14136 1A -> 6A 0.69216 1B -> 5B -0.14136 1B -> 6B -0.69216 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.8590 eV 83.44 nm f=0.0914 =0.000 1A -> 2A 0.16136 1A -> 4A -0.68832 1B -> 2B 0.16136 1B -> 4B -0.68832 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.3321 eV 75.91 nm f=0.8097 =0.000 1A -> 5A 0.67643 1A -> 6A -0.20601 1B -> 5B 0.67643 1B -> 6B -0.20601 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.3321 eV 75.91 nm f=0.8097 =0.000 1A -> 5A 0.20601 1A -> 6A 0.67643 1B -> 5B 0.20601 1B -> 6B 0.67643 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 23 3.118048 Leave Link 108 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 368.3784024 368.3784024 Leave Link 202 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3207134598 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 Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.14D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.04357866705141 Leave Link 401 at Wed Jan 20 17:01:28 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:01:29 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 Wed Jan 20 17:01:29 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 1.170100046729335 Root 2 : 8.087429024598316 Root 3 : 11.103162001143130 Root 4 : 12.583226954005990 Root 5 : 12.894069237836480 Root 6 : 13.808524255189470 Root 7 : 13.808524255197390 Root 8 : 14.658965378277690 Root 9 : 16.243307757098960 Root 10 : 16.243307757109090 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001652947468934 Root 2 not converged, maximum delta is 0.002359008328561 Root 3 not converged, maximum delta is 0.002658851426257 Root 4 not converged, maximum delta is 0.003185886345669 Root 5 not converged, maximum delta is 0.004550123401749 Root 6 not converged, maximum delta is 0.001052910905571 Root 7 not converged, maximum delta is 0.001052910905584 Root 8 not converged, maximum delta is 0.001991846824236 Root 9 not converged, maximum delta is 0.001442453108671 Root 10 not converged, maximum delta is 0.001442453108593 Excitation Energies [eV] at current iteration: Root 1 : 1.169530229981653 Change is -0.000569816747681 Root 2 : 8.086771498891476 Change is -0.000657525706840 Root 3 : 11.102112693345920 Change is -0.001049307797208 Root 4 : 12.582601107207620 Change is -0.000625846798376 Root 5 : 12.892960109669990 Change is -0.001109128166496 Root 6 : 13.808284476057580 Change is -0.000239779131889 Root 7 : 13.808284476065480 Change is -0.000239779131907 Root 8 : 14.658489867830740 Change is -0.000475510446954 Root 9 : 16.243072365325460 Change is -0.000235391773503 Root 10 : 16.243072365335600 Change is -0.000235391773491 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001589227157968 Root 4 has converged. Root 5 not converged, maximum delta is 0.001371684689979 Root 6 not converged, maximum delta is 0.003013245942914 Root 7 not converged, maximum delta is 0.003013245942914 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.169528783570026 Change is -0.000001446411628 Root 2 : 8.086755890448904 Change is -0.000015608442573 Root 3 : 11.102071576460010 Change is -0.000041116885913 Root 4 : 12.582598975336060 Change is -0.000002131871556 Root 5 : 12.892927673359770 Change is -0.000032436310219 Root 6 : 13.808283737818690 Change is -0.000000738238887 Root 7 : 13.808283737826660 Change is -0.000000738238827 Root 8 : 14.658487197387120 Change is -0.000002670443622 Root 9 : 16.243071793777150 Change is -0.000000571548302 Root 10 : 16.243071793787240 Change is -0.000000571548356 Iteration 4 Dimension 32 NMult 30 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 0.001083644898535 Root 7 not converged, maximum delta is 0.001083644898525 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.169528783570014 Change is -0.000000000000012 Root 2 : 8.086755890448886 Change is -0.000000000000018 Root 3 : 11.102069987717600 Change is -0.000001588742409 Root 4 : 12.582598975336040 Change is -0.000000000000024 Root 5 : 12.892927525011590 Change is -0.000000148348180 Root 6 : 13.808283737818810 Change is 0.000000000000115 Root 7 : 13.808283737826720 Change is 0.000000000000060 Root 8 : 14.658487197387160 Change is 0.000000000000042 Root 9 : 16.243071793777120 Change is -0.000000000000030 Root 10 : 16.243071793787310 Change is 0.000000000000073 Convergence on energies, max DE= 1.59D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.3412 5.4812 1.0860 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.4868 0.2369 0.0851 9 1.3346 -0.5099 0.0000 2.0413 0.8123 10 0.5099 1.3346 0.0000 2.0413 0.8123 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3757 0.1411 0.3166 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0239 0.0006 0.0007 9 -0.6002 0.2293 0.0000 0.4128 0.4610 10 -0.2293 -0.6002 0.0000 0.4128 0.4610 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.3575 -0.9357 0.0000 10 0.9357 -0.3575 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1713 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 -0.8658 -0.8658 -0.7005 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 -0.0744 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9357 0.3575 10 0.0000 0.0000 0.0000 0.0000 -0.3575 -0.9357 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 337.4303 -337.4303 0.0000 0.0000 10 -337.4303 337.4303 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8795 0.8795 0.5863 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0116 0.0116 0.0077 9 -0.8010 -0.1169 0.0000 0.9180 0.6120 10 -0.1169 -0.8010 0.0000 0.9180 0.6120 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 1.1695 eV 1060.12 nm f=0.0000 =2.000 1A -> 2A -0.69399 1A -> 4A 0.13107 1B -> 2B 0.69399 1B -> 4B -0.13107 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.981533602094 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 8.0868 eV 153.32 nm f=1.0860 =0.000 1A -> 2A 0.68724 1A -> 4A 0.16414 1B -> 2B 0.68724 1B -> 4B 0.16414 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.1021 eV 111.68 nm f=0.0000 =2.000 1A -> 3A -0.70491 1B -> 3B 0.70491 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.5826 eV 98.54 nm f=0.0000 =2.000 1A -> 2A -0.13353 1A -> 4A -0.69196 1B -> 2B 0.13353 1B -> 4B 0.69196 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.8929 eV 96.16 nm f=0.0000 =0.000 1A -> 3A 0.70638 1B -> 3B 0.70638 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.8083 eV 89.79 nm f=0.0000 =2.000 1A -> 5A -0.63273 1A -> 6A 0.31429 1B -> 5B 0.63273 1B -> 6B -0.31429 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8083 eV 89.79 nm f=0.0000 =2.000 1A -> 5A 0.31429 1A -> 6A 0.63273 1B -> 5B -0.31429 1B -> 6B -0.63273 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.6585 eV 84.58 nm f=0.0851 =0.000 1A -> 2A 0.16378 1A -> 4A -0.68776 1B -> 2B 0.16378 1B -> 4B -0.68776 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.2431 eV 76.33 nm f=0.8123 =0.000 1A -> 5A 0.62771 1A -> 6A -0.32554 1B -> 5B 0.62771 1B -> 6B -0.32554 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.2431 eV 76.33 nm f=0.8123 =0.000 1A -> 5A 0.32554 1A -> 6A 0.62771 1B -> 5B 0.32554 1B -> 6B 0.62771 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:35 2021, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 24 3.212534 Leave Link 108 at Wed Jan 20 17:01:35 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 1.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 347.0277511 347.0277511 Leave Link 202 at Wed Jan 20 17:01:35 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 0.3112807109 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 Wed Jan 20 17:01:35 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= 1.21D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.03717177372503 Leave Link 401 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:01:37 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 Wed Jan 20 17:01:37 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 0.885508461090635 Root 2 : 7.943680551558860 Root 3 : 11.053056192597590 Root 4 : 12.439749587930240 Root 5 : 12.824941569147170 Root 6 : 13.767854808872420 Root 7 : 13.767854808880380 Root 8 : 14.473998190665020 Root 9 : 16.163376102822870 Root 10 : 16.163376102831540 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001518747510883 Root 2 not converged, maximum delta is 0.002298676693542 Root 3 not converged, maximum delta is 0.002473705170266 Root 4 not converged, maximum delta is 0.003208382512415 Root 5 not converged, maximum delta is 0.004629210373217 Root 6 not converged, maximum delta is 0.001663404961841 Root 7 not converged, maximum delta is 0.001663404961839 Root 8 not converged, maximum delta is 0.002068400845722 Root 9 not converged, maximum delta is 0.001490426376479 Root 10 not converged, maximum delta is 0.001490426376442 Excitation Energies [eV] at current iteration: Root 1 : 0.884945739591010 Change is -0.000562721499625 Root 2 : 7.943116309514622 Change is -0.000564242044238 Root 3 : 11.052183985733380 Change is -0.000872206864205 Root 4 : 12.439024894399760 Change is -0.000724693530483 Root 5 : 12.823922967471170 Change is -0.001018601676003 Root 6 : 13.767640626803720 Change is -0.000214182068696 Root 7 : 13.767640626811690 Change is -0.000214182068696 Root 8 : 14.473510495063140 Change is -0.000487695601882 Root 9 : 16.163133362108630 Change is -0.000242740714231 Root 10 : 16.163133362117320 Change is -0.000242740714225 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001626999436651 Root 4 has converged. Root 5 not converged, maximum delta is 0.001418435114332 Root 6 not converged, maximum delta is 0.001790634772822 Root 7 not converged, maximum delta is 0.001790634772823 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.884944672982461 Change is -0.000001066608549 Root 2 : 7.943111128819266 Change is -0.000005180695357 Root 3 : 11.052144917376660 Change is -0.000039068356726 Root 4 : 12.439023155656330 Change is -0.000001738743435 Root 5 : 12.823889659403960 Change is -0.000033308067213 Root 6 : 13.767639752637510 Change is -0.000000874166214 Root 7 : 13.767639752645450 Change is -0.000000874166232 Root 8 : 14.473507587659460 Change is -0.000002907403679 Root 9 : 16.163132828733440 Change is -0.000000533375197 Root 10 : 16.163132828742090 Change is -0.000000533375227 Iteration 4 Dimension 32 NMult 30 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 0.003523513982134 Root 7 not converged, maximum delta is 0.003523513982142 Root 8 has converged. Root 9 not converged, maximum delta is 0.003440088380231 Root 10 not converged, maximum delta is 0.003440088380223 Excitation Energies [eV] at current iteration: Root 1 : 0.884944672982515 Change is 0.000000000000054 Root 2 : 7.943111128819253 Change is -0.000000000000012 Root 3 : 11.052143480020700 Change is -0.000001437355957 Root 4 : 12.439023155656320 Change is -0.000000000000006 Root 5 : 12.823889534823270 Change is -0.000000124580687 Root 6 : 13.767639752637560 Change is 0.000000000000054 Root 7 : 13.767639752645490 Change is 0.000000000000036 Root 8 : 14.473507587659500 Change is 0.000000000000036 Root 9 : 16.163132828733470 Change is 0.000000000000030 Root 10 : 16.163132828742120 Change is 0.000000000000030 Convergence on energies, max DE= 1.44D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.4017 5.7680 1.1225 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4738 0.2245 0.0796 9 1.3764 -0.4037 0.0000 2.0575 0.8147 10 0.4037 1.3764 0.0000 2.0575 0.8147 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3653 0.1335 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 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 -0.0081 0.0001 0.0001 9 -0.6135 0.1799 0.0000 0.4088 0.4588 10 -0.1799 -0.6135 0.0000 0.4088 0.4588 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.2890 -0.9855 0.0000 10 0.9855 -0.2890 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1737 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 -0.8701 -0.8701 -0.7048 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 -0.0262 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -0.9855 0.2890 10 0.0000 0.0000 0.0000 0.0000 -0.2890 -0.9855 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 9 281.3217 -281.3218 0.0000 0.0000 10 -281.3218 281.3217 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8774 0.8774 0.5849 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0039 0.0039 0.0026 9 -0.8445 -0.0726 0.0000 0.9171 0.6114 10 -0.0726 -0.8445 0.0000 0.9171 0.6114 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 0.8849 eV 1401.04 nm f=0.0000 =2.000 1A -> 2A -0.69488 1A -> 4A 0.12654 1B -> 2B 0.69488 1B -> 4B -0.12654 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.984435884516 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.9431 eV 156.09 nm f=1.1225 =0.000 1A -> 2A 0.68673 1A -> 4A 0.16628 1B -> 2B 0.68673 1B -> 4B 0.16628 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.0521 eV 112.18 nm f=0.0000 =2.000 1A -> 3A -0.70501 1B -> 3B 0.70501 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.4390 eV 99.67 nm f=0.0000 =2.000 1A -> 2A -0.12890 1A -> 4A -0.69289 1B -> 2B 0.12890 1B -> 4B 0.69289 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.8239 eV 96.68 nm f=0.0000 =0.000 1A -> 3A 0.70636 1B -> 3B 0.70636 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.7676 eV 90.05 nm f=0.0000 =2.000 1A -> 5A -0.20593 1A -> 6A -0.67584 1B -> 5B 0.67584 1B -> 6B 0.20593 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7676 eV 90.05 nm f=0.0000 =2.000 1A -> 5A 0.67584 1A -> 6A -0.20593 1B -> 5B 0.20593 1B -> 6B -0.67584 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.4735 eV 85.66 nm f=0.0796 =0.000 1A -> 2A 0.16593 1A -> 4A -0.68724 1B -> 2B 0.16593 1B -> 4B -0.68724 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.1631 eV 76.71 nm f=0.8147 =0.000 1A -> 5A 0.20020 1A -> 6A 0.67817 1B -> 5B 0.67817 1B -> 6B 0.20020 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.1631 eV 76.71 nm f=0.8147 =0.000 1A -> 5A 0.67817 1A -> 6A -0.20020 1B -> 5B -0.20020 1B -> 6B 0.67817 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 25 3.307021 Leave Link 108 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 327.4808818 327.4808818 Leave Link 202 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3023869763 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 Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.03106299448984 Leave Link 401 at Wed Jan 20 17:01:44 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=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 Wed Jan 20 17:01:45 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12520800D+02 **** Warning!!: The largest beta MO coefficient is 0.12520800D+02 Leave Link 801 at Wed Jan 20 17:01:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 0.617767134428844 Root 2 : 7.810400432552403 Root 3 : 11.006780735205540 Root 4 : 12.306106950358750 Root 5 : 12.760248508210560 Root 6 : 13.735780901712050 Root 7 : 13.735780901721410 Root 8 : 14.303379444475890 Root 9 : 16.092064658571860 Root 10 : 16.092064658579990 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001376261741945 Root 2 not converged, maximum delta is 0.002142152848322 Root 3 not converged, maximum delta is 0.002214139692046 Root 4 not converged, maximum delta is 0.003186865336744 Root 5 not converged, maximum delta is 0.004613183313716 Root 6 not converged, maximum delta is 0.001446358044706 Root 7 not converged, maximum delta is 0.001446358044705 Root 8 not converged, maximum delta is 0.002120167707413 Root 9 not converged, maximum delta is 0.001319902558308 Root 10 not converged, maximum delta is 0.001319902558411 Excitation Energies [eV] at current iteration: Root 1 : 0.617388572119275 Change is -0.000378562309569 Root 2 : 7.809875234018144 Change is -0.000525198534258 Root 3 : 11.006122893689090 Change is -0.000657841516444 Root 4 : 12.305396366141860 Change is -0.000710584216892 Root 5 : 12.759351773491470 Change is -0.000896734719091 Root 6 : 13.735557837966980 Change is -0.000223063745065 Root 7 : 13.735557837976360 Change is -0.000223063745053 Root 8 : 14.302875061155220 Change is -0.000504383320672 Root 9 : 16.091825482287060 Change is -0.000239176284801 Root 10 : 16.091825482295230 Change is -0.000239176284765 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001607191247264 Root 4 has converged. Root 5 not converged, maximum delta is 0.001431323131531 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.617387796510761 Change is -0.000000775608514 Root 2 : 7.809871808641707 Change is -0.000003425376438 Root 3 : 11.006088411171710 Change is -0.000034482517387 Root 4 : 12.305394028062110 Change is -0.000002338079755 Root 5 : 12.759319160906430 Change is -0.000032612585047 Root 6 : 13.735556900857420 Change is -0.000000937109565 Root 7 : 13.735556900866780 Change is -0.000000937109583 Root 8 : 14.302871720072750 Change is -0.000003341082468 Root 9 : 16.091824968406930 Change is -0.000000513880139 Root 10 : 16.091824968415120 Change is -0.000000513880108 Iteration 4 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.617387796510767 Change is 0.000000000000006 Root 2 : 7.809871808641719 Change is 0.000000000000012 Root 3 : 11.006087272681560 Change is -0.000001138490148 Root 4 : 12.305394028062100 Change is -0.000000000000006 Root 5 : 12.759319066578760 Change is -0.000000094327663 Root 6 : 13.735556900857390 Change is -0.000000000000030 Root 7 : 13.735556900866750 Change is -0.000000000000030 Root 8 : 14.302871720072730 Change is -0.000000000000018 Root 9 : 16.091824968406910 Change is -0.000000000000018 Root 10 : 16.091824968415000 Change is -0.000000000000121 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 2.4620 6.0616 1.1598 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.4623 0.2137 0.0749 9 1.4364 -0.0951 0.0000 2.0722 0.8169 10 0.0951 1.4364 0.0000 2.0722 0.8169 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3550 0.1261 0.2928 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0066 0.0000 0.0001 9 -0.6350 0.0421 0.0000 0.4050 0.4566 10 -0.0421 -0.6350 0.0000 0.4050 0.4566 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.0695 -1.0500 0.0000 10 1.0500 -0.0695 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1741 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 -0.8738 -0.8738 -0.7088 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 0.0217 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 -1.0500 0.0695 10 0.0000 0.0000 0.0000 0.0000 -0.0695 -1.0500 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 70.6265 -70.6264 0.0000 0.0000 10 -70.6264 70.6265 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8741 0.8741 0.5828 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0030 -0.0030 -0.0020 9 -0.9121 -0.0040 0.0000 0.9161 0.6107 10 -0.0040 -0.9121 0.0000 0.9161 0.6107 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 0.6174 eV 2008.21 nm f=0.0000 =2.000 1A -> 2A -0.69567 1A -> 4A 0.12234 1B -> 2B 0.69567 1B -> 4B -0.12234 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.986991231700 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.8099 eV 158.75 nm f=1.1598 =0.000 1A -> 2A 0.68626 1A -> 4A 0.16821 1B -> 2B 0.68626 1B -> 4B 0.16821 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 11.0061 eV 112.65 nm f=0.0000 =2.000 1A -> 3A -0.70512 1B -> 3B 0.70512 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.3054 eV 100.76 nm f=0.0000 =2.000 1A -> 2A -0.12462 1A -> 4A -0.69373 1B -> 2B 0.12462 1B -> 4B 0.69373 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.7593 eV 97.17 nm f=0.0000 =0.000 1A -> 3A 0.70634 1B -> 3B 0.70634 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.7356 eV 90.27 nm f=0.0000 =2.000 1A -> 5A 0.31298 1A -> 6A -0.63345 1B -> 5B 0.63345 1B -> 6B -0.31299 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7356 eV 90.27 nm f=0.0000 =2.000 1A -> 5A 0.63345 1A -> 6A 0.31298 1B -> 5B -0.31299 1B -> 6B -0.63345 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.3029 eV 86.68 nm f=0.0749 =0.000 1A -> 2A 0.16786 1A -> 4A -0.68677 1B -> 2B 0.16786 1B -> 4B -0.68677 Excited state symmetry could not be determined. Excited State 9: 1.000-?Sym 16.0918 eV 77.05 nm f=0.8169 =0.000 1A -> 5A -0.19109 1A -> 6A 0.68079 1B -> 5B 0.68079 1B -> 6B -0.19111 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.0918 eV 77.05 nm f=0.8169 =0.000 1A -> 5A 0.68079 1A -> 6A 0.19109 1B -> 5B 0.19111 1B -> 6B 0.68079 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 26 3.401507 Leave Link 108 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 309.5401854 309.5401854 Leave Link 202 at Wed Jan 20 17:01:51 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 0.2939873381 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 Wed Jan 20 17:01:51 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= 1.32D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.02524422560810 Leave Link 401 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:01:52 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 0.12510800D+02 **** Warning!!: The largest beta MO coefficient is 0.12510800D+02 Leave Link 801 at Wed Jan 20 17:01:52 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 0.366113780786836 Root 2 : 7.687058434920582 Root 3 : 10.964198786879800 Root 4 : 12.181639725724340 Root 5 : 12.699923502100520 Root 6 : 13.711722534640010 Root 7 : 13.711722534650840 Root 8 : 14.146014732990570 Root 9 : 16.029033657731360 Root 10 : 16.029033657736000 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001248425420128 Root 2 not converged, maximum delta is 0.001990990040644 Root 3 not converged, maximum delta is 0.001845475866922 Root 4 not converged, maximum delta is 0.003169099191008 Root 5 not converged, maximum delta is 0.004668317141459 Root 6 not converged, maximum delta is 0.001341036306009 Root 7 not converged, maximum delta is 0.001341036306009 Root 8 not converged, maximum delta is 0.002163549671970 Root 9 not converged, maximum delta is 0.001504070762434 Root 10 not converged, maximum delta is 0.001504070762459 Excitation Energies [eV] at current iteration: Root 1 : 0.365817261617927 Change is -0.000296519168909 Root 2 : 7.686553335988478 Change is -0.000505098932104 Root 3 : 10.963757124084010 Change is -0.000441662795785 Root 4 : 12.180937450943470 Change is -0.000702274780873 Root 5 : 12.699311378495420 Change is -0.000612123605098 Root 6 : 13.711446023614950 Change is -0.000276511025060 Root 7 : 13.711446023625790 Change is -0.000276511025048 Root 8 : 14.145489492616320 Change is -0.000525240374254 Root 9 : 16.028660869827390 Change is -0.000372787903966 Root 10 : 16.028660869832150 Change is -0.000372787903857 Iteration 3 Dimension 30 NMult 20 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001507220170160 Root 4 has converged. Root 5 not converged, maximum delta is 0.001193153591725 Root 6 not converged, maximum delta is 0.001411459700377 Root 7 not converged, maximum delta is 0.001411459700372 Root 8 has converged. Root 9 not converged, maximum delta is 0.010228344424100 Root 10 not converged, maximum delta is 0.010228344424097 Excitation Energies [eV] at current iteration: Root 1 : 0.365816606893524 Change is -0.000000654724403 Root 2 : 7.686550675836204 Change is -0.000002660152273 Root 3 : 10.963729954143610 Change is -0.000027169940396 Root 4 : 12.180934567730610 Change is -0.000002883212856 Root 5 : 12.699285995330400 Change is -0.000025383165022 Root 6 : 13.711444935312360 Change is -0.000001088302596 Root 7 : 13.711444935323200 Change is -0.000001088302590 Root 8 : 14.145485670600580 Change is -0.000003822015737 Root 9 : 16.028660150089620 Change is -0.000000719737773 Root 10 : 16.028660150094360 Change is -0.000000719737791 Iteration 4 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 0.002387044157251 Root 7 not converged, maximum delta is 0.002387044157249 Root 8 has converged. No map to state 9 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.010762341229056 Excitation Energies [eV] at current iteration: Root 1 : 0.365816606893523 Change is -0.000000000000001 Root 2 : 7.686550675836210 Change is 0.000000000000005 Root 3 : 10.963729251418290 Change is -0.000000702725320 Root 4 : 12.180934567730610 Change is -0.000000000000005 Root 5 : 12.699285929025270 Change is -0.000000066305127 Root 6 : 13.711444935312390 Change is 0.000000000000033 Root 7 : 13.711444935323220 Change is 0.000000000000027 Root 8 : 14.145485670600530 Change is -0.000000000000057 Root 9 : 15.915223453536860 Root 10 : 16.028660150089600 Change is -0.000000000000015 Iteration 5 Dimension 33 NMult 32 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.041995236204081 Root 10 not converged, maximum delta is 0.001960701795589 Excitation Energies [eV] at current iteration: Root 1 : 0.365816606893512 Change is -0.000000000000011 Root 2 : 7.686550675836169 Change is -0.000000000000041 Root 3 : 10.963729251418210 Change is -0.000000000000086 Root 4 : 12.180934567730630 Change is 0.000000000000017 Root 5 : 12.699285929025200 Change is -0.000000000000071 Root 6 : 13.711444935312410 Change is 0.000000000000021 Root 7 : 13.711444935323260 Change is 0.000000000000033 Root 8 : 14.145485670600540 Change is 0.000000000000015 Root 9 : 15.838825499940850 Change is -0.076397953596009 Root 10 : 16.028660150089610 Change is 0.000000000000009 Iteration 6 Dimension 34 NMult 33 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.002323760793806 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.365816606893476 Change is -0.000000000000036 Root 2 : 7.686550675836169 Change is 0.000000000000000 Root 3 : 10.963729251279140 Change is -0.000000000139066 Root 4 : 12.180934567730620 Change is -0.000000000000006 Root 5 : 12.699285929025220 Change is 0.000000000000018 Root 6 : 13.711444935312490 Change is 0.000000000000079 Root 7 : 13.711444935323260 Change is 0.000000000000000 Root 8 : 14.145485670600550 Change is 0.000000000000006 Root 9 : 15.838105437793490 Change is -0.000720062147365 Root 10 : 16.028660150089580 Change is -0.000000000000030 Iteration 7 Dimension 35 NMult 34 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.365816606893548 Change is 0.000000000000073 Root 2 : 7.686550675836253 Change is 0.000000000000085 Root 3 : 10.963729251005270 Change is -0.000000000273872 Root 4 : 12.180934567730650 Change is 0.000000000000030 Root 5 : 12.699285929025170 Change is -0.000000000000048 Root 6 : 13.711444935312430 Change is -0.000000000000060 Root 7 : 13.711444935323280 Change is 0.000000000000018 Root 8 : 14.145485670600610 Change is 0.000000000000060 Root 9 : 15.838104877457670 Change is -0.000000560335822 Root 10 : 16.028660150089640 Change is 0.000000000000060 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.5223 6.3621 1.1981 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4521 0.2044 0.0708 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2377 -0.7441 0.0000 2.0855 0.8190 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3448 0.1189 0.2806 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0204 0.0004 0.0005 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5430 0.3265 0.0000 0.4014 0.4543 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.5553 -0.9235 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1729 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 -0.8770 -0.8770 -0.7121 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 0.0693 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 -0.9235 0.5553 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 485.9712 -485.9715 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 -0.8697 0.8697 0.5798 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0092 -0.0092 -0.0061 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6721 -0.2429 0.0000 0.9150 0.6100 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 0.3658 eV 3389.24 nm f=0.0000 =2.000 1A -> 2A -0.69638 1A -> 4A 0.11846 1B -> 2B 0.69638 1B -> 4B -0.11846 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.989236018994 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.6866 eV 161.30 nm f=1.1981 =0.000 1A -> 2A 0.68583 1A -> 4A 0.16997 1B -> 2B 0.68583 1B -> 4B 0.16997 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9637 eV 113.09 nm f=0.0000 =2.000 1A -> 3A -0.70523 1B -> 3B 0.70523 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 12.1809 eV 101.79 nm f=0.0000 =2.000 1A -> 2A -0.12065 1A -> 4A -0.69447 1B -> 2B 0.12065 1B -> 4B 0.69447 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.6993 eV 97.63 nm f=0.0000 =0.000 1A -> 3A 0.70631 1B -> 3B 0.70631 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.7114 eV 90.42 nm f=0.0000 =2.000 1A -> 5A 0.29885 1A -> 6A -0.64027 1B -> 5B 0.64027 1B -> 6B -0.29886 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7114 eV 90.42 nm f=0.0000 =2.000 1A -> 5A 0.64027 1A -> 6A 0.29885 1B -> 5B -0.29886 1B -> 6B -0.64027 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.1455 eV 87.65 nm f=0.0708 =0.000 1A -> 2A 0.16962 1A -> 4A -0.68634 1B -> 2B 0.16962 1B -> 4B -0.68634 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.8381 eV 78.28 nm f=0.0000 =2.000 1A -> 7A 0.70453 1B -> 7B -0.70453 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 16.0287 eV 77.35 nm f=0.8190 =0.000 1A -> 5A -0.52999 1A -> 6A 0.46809 1B -> 5B 0.46808 1B -> 6B -0.52999 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 5.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 27 3.495993 Leave Link 108 at Wed Jan 20 17:01:59 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 1.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 293.0343902 293.0343902 Leave Link 202 at Wed Jan 20 17:01:59 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 0.2860417344 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 Wed Jan 20 17:01:59 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= 1.37D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.01970697659118 Leave Link 401 at Wed Jan 20 17:02:00 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=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 Wed Jan 20 17:02:01 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 0.12504076D+02 **** Warning!!: The largest beta MO coefficient is 0.12504076D+02 Leave Link 801 at Wed Jan 20 17:02:01 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : 0.129626787849087 Root 2 : 7.573065188186806 Root 3 : 10.925152010897380 Root 4 : 12.065633000641460 Root 5 : 12.644387648855160 Root 6 : 13.695138284561490 Root 7 : 13.695138284575650 Root 8 : 14.000872024793100 Root 9 : 15.503913351724730 Root 10 : 15.973530180374840 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001112068898974 Root 2 not converged, maximum delta is 0.001870875891450 Root 3 has converged. Root 4 not converged, maximum delta is 0.003111260270349 Root 5 not converged, maximum delta is 0.004238296223389 Root 6 not converged, maximum delta is 0.004955420001340 Root 7 not converged, maximum delta is 0.004955202257101 Root 8 not converged, maximum delta is 0.002216180129242 Root 9 not converged, maximum delta is 0.002472505503135 Root 10 not converged, maximum delta is 0.001800198824384 Excitation Energies [eV] at current iteration: Root 1 : 0.129238844679321 Change is -0.000387943169766 Root 2 : 7.572660513624399 Change is -0.000404674562408 Root 3 : 10.924879372122770 Change is -0.000272638774613 Root 4 : 12.064935827490120 Change is -0.000697173151342 Root 5 : 12.643827683170010 Change is -0.000559965685155 Root 6 : 13.694739540686010 Change is -0.000398743875481 Root 7 : 13.694739540699950 Change is -0.000398743875704 Root 8 : 14.000322997471980 Change is -0.000549027321119 Root 9 : 15.501857535395110 Change is -0.002055816329620 Root 10 : 15.973165421814800 Change is -0.000364758560038 Iteration 3 Dimension 29 NMult 20 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001222866627592 Root 6 not converged, maximum delta is 0.004010330633626 Root 7 not converged, maximum delta is 0.004010218972231 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.129237775705068 Change is -0.000001068974253 Root 2 : 7.572658727980814 Change is -0.000001785643585 Root 3 : 10.924879343260540 Change is -0.000000028862226 Root 4 : 12.064931712229230 Change is -0.000004115260886 Root 5 : 12.643804144621420 Change is -0.000023538548588 Root 6 : 13.694738167333990 Change is -0.000001373352023 Root 7 : 13.694738167348130 Change is -0.000001373351817 Root 8 : 14.000318798397360 Change is -0.000004199074620 Root 9 : 15.501822894891790 Change is -0.000034640503326 Root 10 : 15.973164918684330 Change is -0.000000503130469 Iteration 4 Dimension 30 NMult 29 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.129237775705014 Change is -0.000000000000054 Root 2 : 7.572658727980881 Change is 0.000000000000066 Root 3 : 10.924879343260500 Change is -0.000000000000042 Root 4 : 12.064931712229280 Change is 0.000000000000042 Root 5 : 12.643804057091360 Change is -0.000000087530061 Root 6 : 13.694738167334010 Change is 0.000000000000018 Root 7 : 13.694738167348110 Change is -0.000000000000018 Root 8 : 14.000318798397370 Change is 0.000000000000012 Root 9 : 15.501822894891850 Change is 0.000000000000060 Root 10 : 15.973164918684380 Change is 0.000000000000054 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.5825 6.6695 1.2374 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4434 0.1966 0.0674 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2412 -0.7462 0.0000 2.0975 0.8208 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3347 0.1120 0.2683 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0333 0.0011 0.0014 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5407 0.3251 0.0000 0.3981 0.4521 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.5683 -0.9452 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1700 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8797 -0.8797 -0.7140 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 0.1164 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 -0.9452 0.5683 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 498.7941 -498.7941 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8643 0.8643 0.5762 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0148 -0.0148 -0.0098 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6712 -0.2426 0.0000 0.9138 0.6092 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym 0.1292 eV 9593.49 nm f=0.0000 =2.000 1A -> 2A -0.69701 1A -> 4A 0.11487 1B -> 2B 0.69701 1B -> 4B -0.11487 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.991203320332 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.5727 eV 163.73 nm f=1.2374 =0.000 1A -> 2A 0.68543 1A -> 4A 0.17160 1B -> 2B 0.68543 1B -> 4B 0.17160 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.9249 eV 113.49 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 12.0649 eV 102.76 nm f=0.0000 =2.000 1A -> 2A -0.11698 1A -> 4A -0.69514 1B -> 2B 0.11698 1B -> 4B 0.69514 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.6438 eV 98.06 nm f=0.0000 =0.000 1A -> 3A 0.70628 1B -> 3B 0.70628 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.6947 eV 90.53 nm f=0.0000 =2.000 1A -> 5A -0.17380 1A -> 6A -0.68491 1B -> 5B 0.68491 1B -> 6B 0.17380 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6947 eV 90.53 nm f=0.0000 =2.000 1A -> 5A 0.68491 1A -> 6A -0.17380 1B -> 5B 0.17380 1B -> 6B -0.68491 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 14.0003 eV 88.56 nm f=0.0674 =0.000 1A -> 2A 0.17125 1A -> 4A -0.68593 1B -> 2B 0.17125 1B -> 4B -0.68593 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.5018 eV 79.98 nm f=0.0000 =2.000 1A -> 7A 0.70469 1B -> 7B -0.70469 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.9732 eV 77.62 nm f=0.8208 =0.000 1A -> 5A -0.10169 1A -> 6A 0.69975 1B -> 5B 0.69975 1B -> 6B -0.10169 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 28 3.590480 Leave Link 108 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 277.8144600 277.8144600 Leave Link 202 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2785143203 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 Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.41D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.01444233773599 Leave Link 401 at Wed Jan 20 17:02:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:02:08 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 Wed Jan 20 17:02:08 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -0.092990235409997 Root 2 : 7.468068217733395 Root 3 : 10.889420424826770 Root 4 : 11.957437093048030 Root 5 : 12.593276610209670 Root 6 : 13.685319163335140 Root 7 : 13.685319163365370 Root 8 : 13.867008750455180 Root 9 : 15.182969848864380 Root 10 : 15.925163879179090 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 not converged, maximum delta is 0.001011729890688 Root 2 not converged, maximum delta is 0.001738417623740 Root 3 has converged. Root 4 not converged, maximum delta is 0.003091950317170 Root 5 not converged, maximum delta is 0.003646567471953 Root 6 not converged, maximum delta is 0.227998650154013 Root 7 not converged, maximum delta is 0.228001058440047 Root 8 not converged, maximum delta is 0.002241544386485 Root 9 not converged, maximum delta is 0.002072120644212 Root 10 not converged, maximum delta is 0.001680308945341 Excitation Energies [eV] at current iteration: Root 1 : -0.093291143882393 Change is -0.000300908472396 Root 2 : 7.467710355597307 Change is -0.000357862136087 Root 3 : 10.889230480794050 Change is -0.000189944032727 Root 4 : 11.956738934450580 Change is -0.000698158597449 Root 5 : 12.592746841893780 Change is -0.000529768315895 Root 6 : 13.684908602693610 Change is -0.000410560641538 Root 7 : 13.684908603325020 Change is -0.000410560040357 Root 8 : 13.866415413429010 Change is -0.000593337026170 Root 9 : 15.181338872831120 Change is -0.001630976033257 Root 10 : 15.924912543349330 Change is -0.000251335829757 Iteration 3 Dimension 29 NMult 20 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001191678513140 Root 6 not converged, maximum delta is 0.044727980940942 Root 7 not converged, maximum delta is 0.044733181558474 Root 8 has converged. Root 9 not converged, maximum delta is 0.001091426169562 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.093292017275255 Change is -0.000000873392862 Root 2 : 7.467708904101720 Change is -0.000001451495588 Root 3 : 10.889230480629220 Change is -0.000000000164830 Root 4 : 11.956734445221570 Change is -0.000004489229015 Root 5 : 12.592727193133930 Change is -0.000019648759848 Root 6 : 13.684907270307190 Change is -0.000001332386422 Root 7 : 13.684907270426740 Change is -0.000001332898276 Root 8 : 13.866410670345260 Change is -0.000004743083750 Root 9 : 15.181287811449350 Change is -0.000051061381775 Root 10 : 15.924912132351760 Change is -0.000000410997571 Iteration 4 Dimension 32 NMult 29 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.002673491951363 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.002671174883194 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.093292017275273 Change is -0.000000000000018 Root 2 : 7.467708904101731 Change is 0.000000000000012 Root 3 : 10.889230455797250 Change is -0.000000024831967 Root 4 : 11.956734445221530 Change is -0.000000000000036 Root 5 : 12.592727049810380 Change is -0.000000143323548 Root 6 : 13.684907269821770 Change is -0.000000000604975 Root 7 : 13.684907270307190 Change is 0.000000000000006 Root 8 : 13.866410670345250 Change is -0.000000000000006 Root 9 : 15.181287125100230 Change is -0.000000686349113 Root 10 : 15.924912132351890 Change is 0.000000000000127 Convergence on energies, max DE= 6.86D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.6427 6.9840 1.2778 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4361 0.1902 0.0646 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2444 -0.7482 0.0000 2.1083 0.8225 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3247 0.1054 0.2561 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 0.0021 0.0027 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5386 0.3238 0.0000 0.3949 0.4499 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.5813 -0.9669 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1657 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8821 -0.8821 -0.7141 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 0.1630 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 -0.9669 0.5813 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 511.5475 -511.5476 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8580 0.8580 0.5720 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0198 -0.0198 -0.0132 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6702 -0.2423 0.0000 0.9125 0.6083 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -0.0933 eV -13289.90 nm f=-0.0000 =2.000 1A -> 2A -0.69759 1A -> 4A 0.11155 1B -> 2B 0.69759 1B -> 4B -0.11155 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.992923142123 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.4677 eV 166.03 nm f=1.2778 =0.000 1A -> 2A 0.68504 1A -> 4A 0.17314 1B -> 2B 0.68504 1B -> 4B 0.17314 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8892 eV 113.86 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 11.9567 eV 103.69 nm f=0.0000 =2.000 1A -> 2A -0.11359 1A -> 4A -0.69574 1B -> 2B 0.11359 1B -> 4B 0.69574 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5927 eV 98.46 nm f=0.0000 =0.000 1A -> 3A 0.70625 1B -> 3B 0.70625 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.6849 eV 90.60 nm f=0.0000 =2.000 1A -> 5A 0.44015 1A -> 6A -0.55283 1B -> 5B 0.55283 1B -> 6B -0.44014 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6849 eV 90.60 nm f=0.0000 =2.000 1A -> 5A 0.55283 1A -> 6A 0.44014 1B -> 5B -0.44014 1B -> 6B -0.55283 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 13.8664 eV 89.41 nm f=0.0646 =0.000 1A -> 2A 0.17278 1A -> 4A -0.68554 1B -> 2B 0.17278 1B -> 4B -0.68554 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 15.1813 eV 81.67 nm f=0.0000 =2.000 1A -> 7A 0.70486 1B -> 7B -0.70486 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.9249 eV 77.86 nm f=0.8225 =0.000 1A -> 5A -0.23349 1A -> 6A 0.66744 1B -> 5B 0.66744 1B -> 6B -0.23349 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 29 3.684966 Leave Link 108 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 1.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 263.7502171 263.7502171 Leave Link 202 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2713729275 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 Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.46D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00944073484865 Leave Link 401 at Wed Jan 20 17:02:15 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:02:16 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 Wed Jan 20 17:02:16 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -0.302379755488489 Root 2 : 7.371552154930927 Root 3 : 10.856447787588030 Root 4 : 11.856459013937760 Root 5 : 12.546259815424420 Root 6 : 13.681853364353880 Root 7 : 13.681853492814730 Root 8 : 13.743474298879470 Root 9 : 14.879612449187310 Root 10 : 15.883833238774130 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001603468455067 Root 3 has converged. Root 4 not converged, maximum delta is 0.003059920126489 Root 5 not converged, maximum delta is 0.002928940250108 Root 6 not converged, maximum delta is 0.065887233678920 Root 7 not converged, maximum delta is 0.065887385115726 Root 8 not converged, maximum delta is 0.002470458468258 Root 9 not converged, maximum delta is 0.001784942636893 Root 10 not converged, maximum delta is 0.001544926427571 Excitation Energies [eV] at current iteration: Root 1 : -0.302661680932003 Change is -0.000281925443514 Root 2 : 7.371221131425233 Change is -0.000331023505694 Root 3 : 10.856269942679480 Change is -0.000177844908552 Root 4 : 11.855757043265130 Change is -0.000701970672637 Root 5 : 12.545678949582520 Change is -0.000580865841896 Root 6 : 13.681462682274110 Change is -0.000390682079770 Root 7 : 13.681462682945720 Change is -0.000390809869009 Root 8 : 13.742882326903460 Change is -0.000591971976013 Root 9 : 14.878409755344690 Change is -0.001202693842620 Root 10 : 15.883534861182700 Change is -0.000298377591430 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001088105901622 New state 6 was old state 7 Root 6 not converged, maximum delta is 0.290646277909318 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.290647636435829 Root 8 has converged. Root 9 not converged, maximum delta is 0.001165663772919 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.302661857230384 Change is -0.000000176298381 Root 2 : 7.371220162089649 Change is -0.000000969335584 Root 3 : 10.856269740550130 Change is -0.000000202129349 Root 4 : 11.855752029019800 Change is -0.000005014245327 Root 5 : 12.545664180783940 Change is -0.000014768798584 Root 6 : 13.681461468218670 Change is -0.000001214727055 Root 7 : 13.681461468230830 Change is -0.000001214043284 Root 8 : 13.742877793132540 Change is -0.000004533770917 Root 9 : 14.878251001465720 Change is -0.000158753878968 Root 10 : 15.883534437218750 Change is -0.000000423963951 Iteration 4 Dimension 30 NMult 28 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.001820044146066 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.302661857230354 Change is 0.000000000000030 Root 2 : 7.371220162089680 Change is 0.000000000000030 Root 3 : 10.856269612929220 Change is -0.000000127620911 Root 4 : 11.855752029019760 Change is -0.000000000000036 Root 5 : 12.545663959545160 Change is -0.000000221238780 Root 6 : 13.681461468218680 Change is 0.000000000000012 Root 7 : 13.681461468230820 Change is -0.000000000000012 Root 8 : 13.742877793132490 Change is -0.000000000000048 Root 9 : 14.878083799327410 Change is -0.000167202138312 Root 10 : 15.883534437218660 Change is -0.000000000000097 Iteration 5 Dimension 31 NMult 30 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.302661857230375 Change is -0.000000000000021 Root 2 : 7.371220162089643 Change is -0.000000000000036 Root 3 : 10.856269496920300 Change is -0.000000116008926 Root 4 : 11.855752029019800 Change is 0.000000000000042 Root 5 : 12.545663959545250 Change is 0.000000000000091 Root 6 : 13.681461468218700 Change is 0.000000000000018 Root 7 : 13.681461468230820 Change is 0.000000000000000 Root 8 : 13.742877793132510 Change is 0.000000000000024 Root 9 : 14.878083418817520 Change is -0.000000380509888 Root 10 : 15.883534437218690 Change is 0.000000000000030 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-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 2.7029 7.3057 1.3193 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4303 0.1852 0.0624 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2472 -0.7499 0.0000 2.1179 0.8242 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3148 0.0991 0.2439 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0567 0.0032 0.0042 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5366 0.3226 0.0000 0.3920 0.4477 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.5944 -0.9886 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1600 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 -0.8841 -0.8841 -0.7115 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 0.2090 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 -0.9886 0.5944 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 524.2381 -524.2382 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8509 0.8509 0.5673 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0244 -0.0244 -0.0163 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6692 -0.2419 0.0000 0.9111 0.6074 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -0.3027 eV -4096.46 nm f=-0.0000 =2.000 1A -> 2A -0.69810 1A -> 4A 0.10849 1B -> 2B 0.69810 1B -> 4B -0.10849 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.994422451171 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.3712 eV 168.20 nm f=1.3193 =0.000 1A -> 2A 0.68467 1A -> 4A 0.17460 1B -> 2B 0.68467 1B -> 4B 0.17460 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8563 eV 114.21 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 11.8558 eV 104.58 nm f=0.0000 =2.000 1A -> 2A -0.11045 1A -> 4A -0.69629 1B -> 2B 0.11045 1B -> 4B 0.69629 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5457 eV 98.83 nm f=0.0000 =0.000 1A -> 3A 0.70623 1B -> 3B 0.70623 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 13.6815 eV 90.62 nm f=0.0000 =2.000 1A -> 5A 0.50015 1A -> 6A 0.49923 1B -> 5B -0.49923 1B -> 6B -0.50015 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6815 eV 90.62 nm f=0.0000 =2.000 1A -> 5A 0.49923 1A -> 6A -0.50015 1B -> 5B 0.50015 1B -> 6B -0.49923 Excited state symmetry could not be determined. Excited State 8: 1.000-?Sym 13.7429 eV 90.22 nm f=0.0624 =0.000 1A -> 2A 0.17424 1A -> 4A -0.68517 1B -> 2B 0.17424 1B -> 4B -0.68517 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.8781 eV 83.33 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 15.8835 eV 78.06 nm f=0.8242 =0.000 1A -> 6A 0.70709 1B -> 5B 0.70709 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:21 2021, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 30 3.779452 Leave Link 108 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 250.7275501 250.7275501 Leave Link 202 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2645886043 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 Wed Jan 20 17:02:22 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= 1.50D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00469231952751 Leave Link 401 at Wed Jan 20 17:02:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:02:24 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 Wed Jan 20 17:02:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 7 Excitation Energies [eV] at current iteration: Root 1 : -0.499498007534995 Root 2 : 7.282957389357558 Root 3 : 10.825458094571880 Root 4 : 11.762201278598730 Root 5 : 12.502588759346660 Root 6 : 13.629506369998920 Root 7 : 13.684325952311820 Root 8 : 13.684325952357430 Root 9 : 14.594987109354400 Root 10 : 15.849050858579370 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001508819449485 Root 3 not converged, maximum delta is 0.001257042464126 Root 4 not converged, maximum delta is 0.003039169825882 Root 5 not converged, maximum delta is 0.002641450773473 Root 6 not converged, maximum delta is 0.002463395420343 Root 7 not converged, maximum delta is 0.289910228467300 Root 8 not converged, maximum delta is 0.289909508596346 Root 9 not converged, maximum delta is 0.003208558456306 Root 10 not converged, maximum delta is 0.001354411645940 Excitation Energies [eV] at current iteration: Root 1 : -0.499709751103190 Change is -0.000211743568195 Root 2 : 7.282722331967068 Change is -0.000235057390491 Root 3 : 10.825225299128100 Change is -0.000232795443773 Root 4 : 11.761456543064670 Change is -0.000744735534056 Root 5 : 12.501958388955470 Change is -0.000630370391192 Root 6 : 13.628920561764790 Change is -0.000585808234131 Root 7 : 13.683942787968860 Change is -0.000383164342964 Root 8 : 13.683942787979390 Change is -0.000383164378038 Root 9 : 14.593429288287700 Change is -0.001557821066697 Root 10 : 15.848719200954500 Change is -0.000331657624867 Iteration 3 Dimension 29 NMult 20 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.038837284114367 Root 8 not converged, maximum delta is 0.038837249960342 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.499710166377981 Change is -0.000000415274791 Root 2 : 7.282721739808207 Change is -0.000000592158860 Root 3 : 10.825224259157040 Change is -0.000001039971058 Root 4 : 11.761450269118190 Change is -0.000006273946485 Root 5 : 12.501949317816920 Change is -0.000009071138546 Root 6 : 13.628915893500090 Change is -0.000004668264698 Root 7 : 13.683941709735230 Change is -0.000001078233628 Root 8 : 13.683941709746100 Change is -0.000001078233290 Root 9 : 14.593413277677770 Change is -0.000016010609929 Root 10 : 15.848718775414100 Change is -0.000000425540400 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.7631 7.6346 1.3622 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4260 0.1815 0.0606 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2498 -0.7514 0.0000 2.1265 0.8257 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.3051 0.0931 0.2319 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0673 0.0045 0.0060 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5347 0.3215 0.0000 0.3892 0.4455 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6075 -1.0104 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1531 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 -0.8858 -0.8858 -0.7058 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2545 0.0000 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 -1.0104 0.6075 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 536.8792 -536.8792 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8430 0.8430 0.5620 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0287 -0.0287 -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 -0.6682 -0.2415 0.0000 0.9098 0.6065 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -0.4997 eV -2481.12 nm f=-0.0000 =2.000 1A -> 2A -0.69856 1A -> 4A 0.10565 1B -> 2B 0.69856 1B -> 4B -0.10565 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.995725578556 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.2827 eV 170.24 nm f=1.3622 =0.000 1A -> 2A 0.68430 1A -> 4A 0.17602 1B -> 2B 0.68430 1B -> 4B 0.17602 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.8252 eV 114.53 nm f=0.0000 =2.000 1A -> 3A -0.70569 1B -> 3B 0.70569 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.7615 eV 105.42 nm f=0.0000 =2.000 1A -> 2A -0.10754 1A -> 4A -0.69678 1B -> 2B 0.10754 1B -> 4B 0.69678 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.5019 eV 99.17 nm f=0.0000 =0.000 1A -> 3A 0.70619 1B -> 3B 0.70619 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.6289 eV 90.97 nm f=0.0606 =0.000 1A -> 2A 0.17564 1A -> 4A -0.68480 1B -> 2B 0.17564 1B -> 4B -0.68480 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6839 eV 90.61 nm f=0.0000 =2.000 1A -> 5A -0.19363 1A -> 6A 0.67964 1B -> 5B -0.67964 1B -> 6B 0.19363 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.6839 eV 90.61 nm f=0.0000 =2.000 1A -> 5A 0.67964 1A -> 6A 0.19363 1B -> 5B -0.19363 1B -> 6B -0.67964 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.5934 eV 84.96 nm f=0.0000 =2.000 1A -> 7A 0.70523 1B -> 7B -0.70523 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8487 eV 78.23 nm f=0.8257 =0.000 1A -> 5A -0.50665 1A -> 6A 0.49325 1B -> 5B 0.49325 1B -> 6B -0.50665 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:29 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 31 3.873939 Leave Link 108 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917 Leave Link 202 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2581352237 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 Wed Jan 20 17:02:30 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= 1.54D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00018743980747 Leave Link 401 at Wed Jan 20 17:02:31 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:02:32 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 Wed Jan 20 17:02:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -0.685070101847722 Root 2 : 7.201956169804591 Root 3 : 10.795509294613600 Root 4 : 11.674148039912390 Root 5 : 12.461404514263880 Root 6 : 13.524486335437230 Root 7 : 13.692235831248450 Root 8 : 13.692235831261700 Root 9 : 14.329430578454130 Root 10 : 15.820558365990330 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001399780717540 Root 3 not converged, maximum delta is 0.001671409081094 Root 4 not converged, maximum delta is 0.002999076411147 Root 5 not converged, maximum delta is 0.002988943465280 Root 6 not converged, maximum delta is 0.003267818422654 Root 7 not converged, maximum delta is 0.158866894939545 Root 8 not converged, maximum delta is 0.158869728227861 Root 9 not converged, maximum delta is 0.002973143942888 Root 10 not converged, maximum delta is 0.001483952129597 Excitation Energies [eV] at current iteration: Root 1 : -0.685222344295447 Change is -0.000152242447724 Root 2 : 7.201755505604752 Change is -0.000200664199839 Root 3 : 10.795083281205680 Change is -0.000426013407919 Root 4 : 11.673352503120520 Change is -0.000795536791874 Root 5 : 12.460703417921170 Change is -0.000701096342705 Root 6 : 13.523800527027560 Change is -0.000685808409676 Root 7 : 13.691907353413500 Change is -0.000328477834948 Root 8 : 13.691907353423710 Change is -0.000328477837987 Root 9 : 14.327897025023380 Change is -0.001533553430751 Root 10 : 15.820186709704860 Change is -0.000371656285472 Iteration 3 Dimension 29 NMult 20 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.139492860577704 Root 8 not converged, maximum delta is 0.139492881272040 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.685222600680736 Change is -0.000000256385289 Root 2 : 7.201755038468761 Change is -0.000000467135991 Root 3 : 10.795082305032410 Change is -0.000000976173275 Root 4 : 11.673345467386840 Change is -0.000007035733674 Root 5 : 12.460698563574100 Change is -0.000004854347075 Root 6 : 13.523795080052810 Change is -0.000005446974751 Root 7 : 13.691906505541170 Change is -0.000000847872333 Root 8 : 13.691906505552660 Change is -0.000000847871052 Root 9 : 14.327891542909610 Change is -0.000005482113771 Root 10 : 15.820186178497850 Change is -0.000000531207011 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.8233 7.9709 1.4064 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4232 0.1791 0.0593 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2520 -0.7528 0.0000 2.1340 0.8271 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.2956 0.0874 0.2201 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0773 0.0060 0.0080 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5329 0.3204 0.0000 0.3867 0.4434 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6207 -1.0323 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1451 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 -0.8869 -0.8869 -0.6972 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2993 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 0.0000 0.0000 0.0000 0.0000 -1.0323 0.6207 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 549.5043 -549.5044 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8345 0.8345 0.5563 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0327 -0.0327 -0.0218 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6672 -0.2412 0.0000 0.9084 0.6056 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -0.6852 eV -1809.40 nm f=-0.0000 =2.000 1A -> 2A -0.69898 1A -> 4A 0.10302 1B -> 2B 0.69898 1B -> 4B -0.10302 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.996854426068 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.2018 eV 172.16 nm f=1.4064 =0.000 1A -> 2A 0.68394 1A -> 4A 0.17740 1B -> 2B 0.68394 1B -> 4B 0.17740 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.7951 eV 114.85 nm f=0.0000 =2.000 1A -> 3A -0.70578 1B -> 3B 0.70578 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.6733 eV 106.21 nm f=0.0000 =2.000 1A -> 2A -0.10485 1A -> 4A -0.69722 1B -> 2B 0.10485 1B -> 4B 0.69722 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.4607 eV 99.50 nm f=0.0000 =0.000 1A -> 3A 0.70617 1B -> 3B 0.70617 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.5238 eV 91.68 nm f=0.0593 =0.000 1A -> 2A 0.17701 1A -> 4A -0.68444 1B -> 2B 0.17701 1B -> 4B -0.68444 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6919 eV 90.55 nm f=0.0000 =2.000 1A -> 5A 0.40615 1A -> 6A 0.57833 1B -> 5B -0.57833 1B -> 6B -0.40616 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.6919 eV 90.55 nm f=0.0000 =2.000 1A -> 5A -0.57833 1A -> 6A 0.40615 1B -> 5B -0.40616 1B -> 6B 0.57833 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3279 eV 86.53 nm f=0.0000 =2.000 1A -> 7A 0.70540 1B -> 7B -0.70540 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.8202 eV 78.37 nm f=0.8271 =0.000 1A -> 5A 0.69444 1A -> 6A 0.13323 1B -> 5B 0.13323 1B -> 6B 0.69444 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 32 3.968425 Leave Link 108 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.100000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.100000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 227.4172790 227.4172790 Leave Link 202 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2519891469 Hartrees. IExCor= 402 DFT=T Ex+Corr=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 Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.58D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.995916618895788 Leave Link 401 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=8160676. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 LenX= 27342629 LenY= 27337288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.966214622247057 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 Wed Jan 20 17:02:39 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12467936D+02 **** Warning!!: The largest beta MO coefficient is 0.12467936D+02 Leave Link 801 at Wed Jan 20 17:02:39 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -0.859821876012655 Root 2 : 7.128045529309872 Root 3 : 10.765243901775450 Root 4 : 11.591856424559940 Root 5 : 12.421792359399300 Root 6 : 13.427515194181560 Root 7 : 13.705208701905660 Root 8 : 13.705208706412310 Root 9 : 14.083234763371910 Root 10 : 15.797834969085660 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001297218659863 Root 3 not converged, maximum delta is 0.001910795510296 Root 4 not converged, maximum delta is 0.002952590472689 Root 5 not converged, maximum delta is 0.003166009196054 Root 6 not converged, maximum delta is 0.003162863712745 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.189538964661539 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.189540861820310 Root 9 not converged, maximum delta is 0.003333989063755 Root 10 not converged, maximum delta is 0.001146285694651 Excitation Energies [eV] at current iteration: Root 1 : -0.859941289227929 Change is -0.000119413215274 Root 2 : 7.127873983835670 Change is -0.000171545474202 Root 3 : 10.764691754582330 Change is -0.000552147193120 Root 4 : 11.591007445985300 Change is -0.000848978574638 Root 5 : 12.420957869684150 Change is -0.000834489715146 Root 6 : 13.426859118709020 Change is -0.000656075472537 Root 7 : 13.704913868589700 Change is -0.000294837822611 Root 8 : 13.704913868738780 Change is -0.000294833166882 Root 9 : 14.081477455968510 Change is -0.001757307403404 Root 10 : 15.797663984471560 Change is -0.000170984614103 Iteration 3 Dimension 29 NMult 20 NNew 9 CISAX will form 9 AO SS matrices at one time. NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.059747260205616 Root 8 not converged, maximum delta is 0.059750058655763 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.859941432961213 Change is -0.000000143733283 Root 2 : 7.127873604929076 Change is -0.000000378906594 Root 3 : 10.764690767438750 Change is -0.000000987143574 Root 4 : 11.590999286495920 Change is -0.000008159489385 Root 5 : 12.420955697590600 Change is -0.000002172093550 Root 6 : 13.426853810147270 Change is -0.000005308561748 Root 7 : 13.704913225888320 Change is -0.000000642701382 Root 8 : 13.704913225926020 Change is -0.000000642812757 Root 9 : 14.081471745619010 Change is -0.000005710349495 Root 10 : 15.797663691007850 Change is -0.000000293463706 Iteration 4 Dimension 30 NMult 29 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 0.004054208472633 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.004053007242698 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.859941432961192 Change is 0.000000000000021 Root 2 : 7.127873604929076 Change is 0.000000000000000 Root 3 : 10.764690767438780 Change is 0.000000000000024 Root 4 : 11.590999286495920 Change is 0.000000000000006 Root 5 : 12.420955697590620 Change is 0.000000000000018 Root 6 : 13.426853810147290 Change is 0.000000000000018 Root 7 : 13.704913225478380 Change is -0.000000000447638 Root 8 : 13.704913225888230 Change is -0.000000000000085 Root 9 : 14.081471745619020 Change is 0.000000000000006 Root 10 : 15.797663691007880 Change is 0.000000000000030 Convergence on energies, max DE= 4.48D-10. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 2.8835 8.3147 1.4520 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4217 0.1778 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 1.2539 -0.7539 0.0000 2.1407 0.8285 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.2863 0.0819 0.2085 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0866 0.0075 0.0101 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5313 0.3195 0.0000 0.3844 0.4414 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6339 -1.0543 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1360 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 -0.6856 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.3436 0.0000 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 -1.0543 0.6339 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 562.0870 -562.0870 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8254 0.8254 0.5503 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0365 -0.0365 -0.0243 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6662 -0.2409 0.0000 0.9071 0.6047 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -0.8599 eV -1441.77 nm f=-0.0000 =2.000 1A -> 2A -0.69936 1A -> 4A -0.10059 1B -> 2B 0.69936 1B -> 4B 0.10059 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.997828934990 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.1279 eV 173.94 nm f=1.4520 =0.000 1A -> 2A 0.68358 1A -> 4A -0.17877 1B -> 2B 0.68358 1B -> 4B -0.17877 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.7647 eV 115.18 nm f=0.0000 =2.000 1A -> 3A -0.70583 1B -> 3B 0.70583 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.5910 eV 106.97 nm f=0.0000 =2.000 1A -> 2A -0.10235 1A -> 4A 0.69762 1B -> 2B 0.10235 1B -> 4B -0.69762 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.4210 eV 99.82 nm f=0.0000 =0.000 1A -> 3A 0.70615 1B -> 3B 0.70615 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.4269 eV 92.34 nm f=0.0585 =0.000 1A -> 2A 0.17836 1A -> 4A 0.68408 1B -> 2B 0.17836 1B -> 4B 0.68408 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7049 eV 90.47 nm f=0.0000 =2.000 1A -> 5A -0.14668 1A -> 6A 0.69133 1B -> 5B -0.69133 1B -> 6B 0.14666 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.7049 eV 90.47 nm f=0.0000 =2.000 1A -> 5A 0.69133 1A -> 6A 0.14668 1B -> 5B -0.14666 1B -> 6B -0.69133 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0815 eV 88.05 nm f=0.0000 =2.000 1A -> 7A 0.70556 1B -> 7B -0.70556 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7977 eV 78.48 nm f=0.8285 =0.000 1A -> 5A 0.30027 1A -> 6A -0.64018 1B -> 5B -0.64019 1B -> 6B 0.30025 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:45 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 33 4.062911 Leave Link 108 at Wed Jan 20 17:02:45 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 2.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 216.9627259 216.9627259 Leave Link 202 at Wed Jan 20 17:02:45 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 0.2461289342 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 Wed Jan 20 17:02:45 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= 1.62D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.991870290580245 Leave Link 401 at Wed Jan 20 17:02:46 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=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 Wed Jan 20 17:02:47 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 0.12451638D+02 **** Warning!!: The largest beta MO coefficient is 0.12451638D+02 Leave Link 801 at Wed Jan 20 17:02:47 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.024457182200222 Root 2 : 7.060791309647625 Root 3 : 10.733544639358690 Root 4 : 11.514782280617090 Root 5 : 12.382777529529360 Root 6 : 13.338179553568960 Root 7 : 13.722767280278020 Root 8 : 13.722767366309340 Root 9 : 13.855593456607120 Root 10 : 15.781015378167940 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001198783718524 Root 3 not converged, maximum delta is 0.001948437137961 Root 4 not converged, maximum delta is 0.002933660216185 Root 5 not converged, maximum delta is 0.003117353549153 Root 6 not converged, maximum delta is 0.003389860020888 Root 7 not converged, maximum delta is 0.335859933433846 Root 8 not converged, maximum delta is 0.335857927879049 Root 9 not converged, maximum delta is 0.003767743252948 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.024560399481808 Change is -0.000103217281586 Root 2 : 7.060644265723631 Change is -0.000147043923994 Root 3 : 10.732918165033010 Change is -0.000626474325676 Root 4 : 11.514026529941760 Change is -0.000755750675330 Root 5 : 12.381883276950290 Change is -0.000894252579070 Root 6 : 13.337503631442450 Change is -0.000675922126507 Root 7 : 13.722501947731010 Change is -0.000265332547006 Root 8 : 13.722501948152300 Change is -0.000265418157038 Root 9 : 13.853557958168020 Change is -0.002035498439093 Root 10 : 15.780858419874930 Change is -0.000156958293004 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 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 0.460115048396651 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.460114838073634 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.024560517499788 Change is -0.000000118017980 Root 2 : 7.060643949283826 Change is -0.000000316439805 Root 3 : 10.732917175155400 Change is -0.000000989877612 Root 4 : 11.514018128539930 Change is -0.000008401401828 Root 5 : 12.381882246102750 Change is -0.000001030847540 Root 6 : 13.337497909510260 Change is -0.000005721932195 Root 7 : 13.722501487580540 Change is -0.000000460571767 Root 8 : 13.722501487677100 Change is -0.000000460053913 Root 9 : 13.853552798618190 Change is -0.000005159549833 Root 10 : 15.780858418029260 Change is -0.000000001845675 Iteration 4 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. New state 7 was old state 8 Root 7 not converged, maximum delta is 0.002519266798626 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.002517130081244 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.024560517499809 Change is -0.000000000000021 Root 2 : 7.060643949283802 Change is -0.000000000000024 Root 3 : 10.732917175155340 Change is -0.000000000000054 Root 4 : 11.514018128539940 Change is 0.000000000000012 Root 5 : 12.381882246102710 Change is -0.000000000000048 Root 6 : 13.337497909510290 Change is 0.000000000000030 Root 7 : 13.722501487213800 Change is -0.000000000463299 Root 8 : 13.722501487580540 Change is 0.000000000000000 Root 9 : 13.853552798618140 Change is -0.000000000000054 Root 10 : 15.780858417347570 Change is -0.000000000681686 Convergence on energies, max DE= 6.82D-10. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 2.9438 8.6660 1.4991 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4216 0.1778 0.0581 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2556 -0.7549 0.0000 2.1464 0.8298 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.2771 0.0768 0.1973 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0953 0.0091 0.0124 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5299 0.3186 0.0000 0.3823 0.4394 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6472 -1.0764 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1259 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 -0.8872 -0.8872 -0.6716 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 -1.0764 0.6472 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 574.6598 -574.6649 0.0000 -0.0017 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.8158 0.8158 0.5438 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0402 -0.0402 -0.0268 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6653 -0.2405 0.0000 0.9058 0.6039 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -1.0246 eV -1210.12 nm f=-0.0000 =2.000 1A -> 2A -0.69970 1B -> 2B 0.69970 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.998666930816 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 7.0606 eV 175.60 nm f=1.4991 =0.000 1A -> 2A 0.68321 1A -> 4A -0.18013 1B -> 2B 0.68321 1B -> 4B -0.18013 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.7329 eV 115.52 nm f=0.0000 =2.000 1A -> 3A -0.70580 1B -> 3B 0.70580 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.5140 eV 107.68 nm f=0.0000 =2.000 1A -> 2A -0.10004 1A -> 4A 0.69798 1B -> 2B 0.10004 1B -> 4B -0.69798 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.3819 eV 100.13 nm f=0.0000 =0.000 1A -> 3A 0.70614 1B -> 3B 0.70614 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.3375 eV 92.96 nm f=0.0581 =0.000 1A -> 2A 0.17970 1A -> 4A 0.68371 1B -> 2B 0.17970 1B -> 4B 0.68371 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7225 eV 90.35 nm f=0.0000 =2.000 1A -> 5A -0.33837 1A -> 6A 0.62046 1B -> 5B -0.62045 1B -> 6B 0.33839 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.7225 eV 90.35 nm f=0.0000 =2.000 1A -> 5A 0.62046 1A -> 6A 0.33838 1B -> 5B -0.33839 1B -> 6B -0.62045 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.8536 eV 89.50 nm f=0.0000 =2.000 1A -> 7A 0.70567 1B -> 7B -0.70567 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7809 eV 78.57 nm f=0.8298 =0.000 1A -> 5A 0.26615 1A -> 6A -0.65510 1B -> 5B -0.65510 1B -> 6B 0.26616 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:02:52 2021, MaxMem= 33554432 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 34 4.157397 Leave Link 108 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514 Leave Link 202 at Wed Jan 20 17:02:53 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 0.2405350948 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 Wed Jan 20 17:02:53 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= 1.66D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.988038848165762 Leave Link 401 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:02:55 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 0.12432158D+02 **** Warning!!: The largest beta MO coefficient is 0.12432158D+02 Leave Link 801 at Wed Jan 20 17:02:55 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 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 : -1.179627212096400 Root 2 : 6.999773223958871 Root 3 : 10.699436507507760 Root 4 : 11.442808770912440 Root 5 : 12.343788518459300 Root 6 : 13.255899037445160 Root 7 : 13.645579403190040 Root 8 : 13.744453103458420 Root 9 : 13.744453234714550 Root 10 : 15.769542478387620 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001104066314880 Root 3 not converged, maximum delta is 0.001793841049425 Root 4 not converged, maximum delta is 0.002883499208908 Root 5 not converged, maximum delta is 0.002867129907006 Root 6 not converged, maximum delta is 0.003601705698188 Root 7 not converged, maximum delta is 0.003879165005748 Root 8 not converged, maximum delta is 0.292423788834484 Root 9 not converged, maximum delta is 0.292425106201923 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.179725209767341 Change is -0.000097997670941 Root 2 : 6.999646719996410 Change is -0.000126503962461 Root 3 : 10.698804129160900 Change is -0.000632378346859 Root 4 : 11.442062771631660 Change is -0.000745999280783 Root 5 : 12.342911402452860 Change is -0.000877116006442 Root 6 : 13.255206539713160 Change is -0.000692497732000 Root 7 : 13.643268276398480 Change is -0.002311126791553 Root 8 : 13.744185216395040 Change is -0.000267887063380 Root 9 : 13.744185216925540 Change is -0.000268017789004 Root 10 : 15.769439498655650 Change is -0.000102979731964 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.349830996360632 Root 9 not converged, maximum delta is 0.349830593455184 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.179725284141822 Change is -0.000000074374481 Root 2 : 6.999646449365183 Change is -0.000000270631228 Root 3 : 10.698803022933910 Change is -0.000001106226988 Root 4 : 11.442053651441800 Change is -0.000009120189855 Root 5 : 12.342910445467580 Change is -0.000000956985278 Root 6 : 13.255200223195300 Change is -0.000006316517857 Root 7 : 13.643262304705280 Change is -0.000005971693198 Root 8 : 13.744184923677800 Change is -0.000000292717236 Root 9 : 13.744184923687600 Change is -0.000000293237947 Root 10 : 15.769439498655270 Change is -0.000000000000387 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.0042 9.0250 1.5477 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4229 0.1788 0.0581 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 1.2570 -0.7558 0.0000 2.1512 0.8311 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.2682 0.0719 0.1864 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1035 0.0107 0.0147 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5285 0.3178 0.0000 0.3804 0.4376 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6606 -1.0987 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1148 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 -0.8861 -0.8861 -0.6557 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4302 0.0000 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 -1.0987 0.6606 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 587.2375 -587.2362 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 -0.8056 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 0.0438 -0.0438 -0.0292 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6644 -0.2402 0.0000 0.9046 0.6031 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -1.1797 eV -1050.96 nm f=-0.0000 =2.000 1A -> 2A -0.70000 1B -> 2B 0.70000 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.999384224352 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.9996 eV 177.13 nm f=1.5477 =0.000 1A -> 2A 0.68284 1A -> 4A -0.18149 1B -> 2B 0.68284 1B -> 4B -0.18149 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.6988 eV 115.89 nm f=0.0000 =2.000 1A -> 3A -0.70568 1B -> 3B 0.70568 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.4421 eV 108.36 nm f=0.0000 =2.000 1A -> 4A 0.69831 1B -> 4B -0.69831 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.3429 eV 100.45 nm f=0.0000 =0.000 1A -> 3A 0.70613 1B -> 3B 0.70613 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.2552 eV 93.54 nm f=0.0581 =0.000 1A -> 2A 0.18103 1A -> 4A 0.68335 1B -> 2B 0.18103 1B -> 4B 0.68335 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 -> 7A 0.70570 1B -> 7B -0.70570 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.7442 eV 90.21 nm f=0.0000 =2.000 1A -> 5A -0.63163 1A -> 6A -0.31705 1B -> 5B 0.31735 1B -> 6B 0.63148 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.7442 eV 90.21 nm f=0.0000 =2.000 1A -> 5A -0.31705 1A -> 6A 0.63163 1B -> 5B -0.63148 1B -> 6B 0.31735 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7694 eV 78.62 nm f=0.8311 =0.000 1A -> 5A 0.70487 1B -> 6B 0.70490 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 35 4.251884 Leave Link 108 at Wed Jan 20 17:03:00 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 2.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 198.1057186 198.1057186 Leave Link 202 at Wed Jan 20 17:03:00 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 0.2351898705 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 Wed Jan 20 17:03:00 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= 1.69D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.984412938868111 Leave Link 401 at Wed Jan 20 17:03:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:03:02 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 0.12410590D+02 **** Warning!!: The largest beta MO coefficient is 0.12410590D+02 Leave Link 801 at Wed Jan 20 17:03:02 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -1.325958820044059 Root 2 : 6.944585413751521 Root 3 : 10.662229015708020 Root 4 : 11.375543073729640 Root 5 : 12.304589945584520 Root 6 : 13.180206013917010 Root 7 : 13.452269997874700 Root 8 : 13.769670613073680 Root 9 : 13.769670613095230 Root 10 : 15.763103593559180 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001012937825725 Root 3 not converged, maximum delta is 0.001506390931068 Root 4 not converged, maximum delta is 0.002784780209908 Root 5 not converged, maximum delta is 0.002469883415106 Root 6 not converged, maximum delta is 0.003800109496088 Root 7 not converged, maximum delta is 0.003720461040483 New state 8 was old state 9 Root 8 not converged, maximum delta is 0.033700157377932 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.033700545368491 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.326038668389437 Change is -0.000079848345378 Root 2 : 6.944475069382157 Change is -0.000110344369365 Root 3 : 10.661647549935740 Change is -0.000581465772285 Root 4 : 11.374811112799570 Change is -0.000731960930066 Root 5 : 12.303795934355570 Change is -0.000794011228948 Root 6 : 13.179502103121350 Change is -0.000703910795659 Root 7 : 13.449818837763280 Change is -0.002451160111416 Root 8 : 13.769452737643920 Change is -0.000217875451311 Root 9 : 13.769452737705230 Change is -0.000217875368443 Root 10 : 15.763034040729320 Change is -0.000069552829861 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.204773861287850 Root 9 not converged, maximum delta is 0.204773983401886 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.326038838555755 Change is -0.000000170166318 Root 2 : 6.944474833698255 Change is -0.000000235683902 Root 3 : 10.661646537495970 Change is -0.000001012439770 Root 4 : 11.374800501221800 Change is -0.000010611577772 Root 5 : 12.303793936405480 Change is -0.000001997950087 Root 6 : 13.179495131564950 Change is -0.000006971556397 Root 7 : 13.449812383515020 Change is -0.000006454248262 Root 8 : 13.769452428649600 Change is -0.000000308994316 Root 9 : 13.769452428662330 Change is -0.000000309042907 Root 10 : 15.763034039884890 Change is -0.000000000844431 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.0646 9.3916 1.5979 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4255 0.1810 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 1.2581 -0.7565 0.0000 2.1553 0.8323 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.2594 0.0673 0.1758 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1112 0.0124 0.0170 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5274 0.3171 0.0000 0.3787 0.4358 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6741 -1.1211 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.1030 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 -0.8840 -0.8840 -0.6381 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4726 0.0000 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 -1.1211 0.6741 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 599.7972 -599.8001 0.0000 -0.0010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7950 0.7950 0.5300 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0473 -0.0473 -0.0315 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6635 -0.2399 0.0000 0.9034 0.6023 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -1.3260 eV -935.00 nm f=-0.0000 =2.000 1A -> 2A -0.70029 1B -> 2B 0.70029 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -0.999995008679 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.9445 eV 178.54 nm f=1.5979 =0.000 1A -> 2A 0.68246 1A -> 4A 0.18285 1B -> 2B 0.68246 1B -> 4B 0.18285 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.6616 eV 116.29 nm f=0.0000 =2.000 1A -> 3A -0.70543 1B -> 3B 0.70543 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.3748 eV 109.00 nm f=0.0000 =2.000 1A -> 4A -0.69861 1B -> 4B 0.69861 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.3038 eV 100.77 nm f=0.0000 =0.000 1A -> 3A 0.70613 1B -> 3B 0.70613 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.1795 eV 94.07 nm f=0.0585 =0.000 1A -> 2A 0.18236 1A -> 4A -0.68298 1B -> 2B 0.18236 1B -> 4B -0.68298 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.4498 eV 92.18 nm f=0.0000 =2.000 1A -> 7A 0.70560 1B -> 7B -0.70560 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.7695 eV 90.04 nm f=0.0000 =2.000 1A -> 5A -0.56896 1A -> 6A -0.41925 1B -> 5B 0.41926 1B -> 6B 0.56896 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.7695 eV 90.04 nm f=0.0000 =2.000 1A -> 5A 0.41925 1A -> 6A -0.56896 1B -> 5B 0.56896 1B -> 6B -0.41926 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7630 eV 78.66 nm f=0.8323 =0.000 1A -> 5A 0.14889 1A -> 6A 0.69125 1B -> 5B 0.69125 1B -> 6B 0.14888 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 36 4.346370 Leave Link 108 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493 Leave Link 202 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2300770472 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 Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.71D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.980983661195178 Leave Link 401 at Wed Jan 20 17:03:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:03:08 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 Wed Jan 20 17:03:08 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -1.463993897716181 Root 2 : 6.894830839577395 Root 3 : 10.621534835062520 Root 4 : 11.312718871643130 Root 5 : 12.265234555473630 Root 6 : 13.110684766665900 Root 7 : 13.275235114897350 Root 8 : 13.797997207833150 Root 9 : 13.797997208363780 Root 10 : 15.761268036091970 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001488410106552 Root 4 not converged, maximum delta is 0.002879864933375 Root 5 not converged, maximum delta is 0.001991411932472 Root 6 not converged, maximum delta is 0.003968998521374 Root 7 not converged, maximum delta is 0.003737606786718 Root 8 not converged, maximum delta is 0.458916650410047 Root 9 not converged, maximum delta is 0.458916595977181 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.464067680693536 Change is -0.000073782977355 Root 2 : 6.894735372376564 Change is -0.000095467200831 Root 3 : 10.620993886060740 Change is -0.000540949001783 Root 4 : 11.312002438211380 Change is -0.000716433431748 Root 5 : 12.264553184847300 Change is -0.000681370626325 Root 6 : 13.109976410656910 Change is -0.000708356008988 Root 7 : 13.272796032185760 Change is -0.002439082711590 Root 8 : 13.797775850144230 Change is -0.000221357688918 Root 9 : 13.797775850152470 Change is -0.000221358211309 Root 10 : 15.761227534583930 Change is -0.000040501508042 Iteration 3 Dimension 27 NMult 20 NNew 7 CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.064267418761118 Root 9 not converged, maximum delta is 0.064267483880886 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.464067846484543 Change is -0.000000165791007 Root 2 : 6.894735369665304 Change is -0.000000002711260 Root 3 : 10.620992848979170 Change is -0.000001037081567 Root 4 : 11.311991093452790 Change is -0.000011344758596 Root 5 : 12.264548300803980 Change is -0.000004884043328 Root 6 : 13.109968667498950 Change is -0.000007743157962 Root 7 : 13.272788589898970 Change is -0.000007442286791 Root 8 : 13.797775614073460 Change is -0.000000236070768 Root 9 : 13.797775614082630 Change is -0.000000236069838 Root 10 : 15.761227534583540 Change is -0.000000000000387 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.1250 9.7657 1.6496 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4293 0.1843 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 1.2591 -0.7571 0.0000 2.1585 0.8335 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.2509 0.0629 0.1656 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1183 0.0140 0.0194 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.5263 0.3165 0.0000 0.3772 0.4341 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6877 -1.1438 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -1.0903 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 -0.8809 -0.8809 -0.6183 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5144 0.0000 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 -1.1438 0.6877 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 0.0000 0.0000 0.0000 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 0.0000 0.0000 0.0000 0.0000 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 0.0000 0.0000 0.0000 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 10 612.3639 -612.3641 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.7839 0.7839 0.5226 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0508 -0.0508 -0.0339 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.6627 -0.2396 0.0000 0.9023 0.6015 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -1.4641 eV -846.85 nm f=-0.0000 =2.000 1A -> 2A -0.70054 1B -> 2B 0.70054 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00051219173 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.8947 eV 179.82 nm f=1.6496 =0.000 1A -> 2A 0.68207 1A -> 4A -0.18423 1B -> 2B 0.68207 1B -> 4B -0.18423 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.6210 eV 116.74 nm f=0.0000 =2.000 1A -> 3A -0.70499 1B -> 3B 0.70499 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.3120 eV 109.60 nm f=0.0000 =2.000 1A -> 4A 0.69889 1B -> 4B -0.69889 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.2645 eV 101.09 nm f=0.0000 =0.000 1A -> 3A 0.70612 1B -> 3B 0.70612 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.1100 eV 94.57 nm f=0.0592 =0.000 1A -> 2A 0.18370 1A -> 4A 0.68260 1B -> 2B 0.18370 1B -> 4B 0.68260 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.2728 eV 93.41 nm f=0.0000 =2.000 1A -> 5A 0.70534 1B -> 5B -0.70534 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.7978 eV 89.86 nm f=0.0000 =2.000 1A -> 6A -0.70228 1B -> 6B 0.70547 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.7978 eV 89.86 nm f=0.0000 =2.000 1A -> 7A 0.70228 1B -> 7B -0.70547 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7612 eV 78.66 nm f=0.8335 =0.000 1A -> 6A 0.64260 1A -> 7A -0.29506 1B -> 6B 0.62627 1B -> 7B -0.32829 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 37 4.440856 Leave Link 108 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 181.6043822 181.6043822 Leave Link 202 at Wed Jan 20 17:03:13 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 0.2251817909 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 Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.977742401549251 Leave Link 401 at Wed Jan 20 17:03:14 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:03:15 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 0.12366711D+02 **** Warning!!: The largest beta MO coefficient is 0.12366711D+02 Leave Link 801 at Wed Jan 20 17:03:15 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.594273448698345 Root 2 : 6.850132928680301 Root 3 : 10.577094608297140 Root 4 : 11.254097627747100 Root 5 : 12.225917909165260 Root 6 : 13.046963516686980 Root 7 : 13.114565309949390 Root 8 : 13.828811772549900 Root 9 : 13.828811772568960 Root 10 : 15.763604337987370 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001464937323960 Root 4 not converged, maximum delta is 0.003044432772787 Root 5 not converged, maximum delta is 0.002106042116980 Root 6 not converged, maximum delta is 0.004122515510732 Root 7 not converged, maximum delta is 0.003776758801767 Root 8 not converged, maximum delta is 0.187142080162357 Root 9 not converged, maximum delta is 0.187144892209012 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.594342815201240 Change is -0.000069366502895 Root 2 : 6.850047064723384 Change is -0.000085863956917 Root 3 : 10.576563176420470 Change is -0.000531431876661 Root 4 : 11.253400458125140 Change is -0.000697169621964 Root 5 : 12.225335334003370 Change is -0.000582575161893 Root 6 : 13.046257556099110 Change is -0.000705960587871 Root 7 : 13.112280160039810 Change is -0.002285149909578 Root 8 : 13.828619282480570 Change is -0.000192490069337 Root 9 : 13.828619282555950 Change is -0.000192490013013 Root 10 : 15.763571126096600 Change is -0.000033211890770 Iteration 3 Dimension 27 NMult 20 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 0.001107878866325 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.149808939186106 Root 9 not converged, maximum delta is 0.149809946111935 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.594342972877712 Change is -0.000000157676472 Root 2 : 6.850047064412993 Change is -0.000000000310391 Root 3 : 10.576561924466430 Change is -0.000001251954051 Root 4 : 11.253388511814240 Change is -0.000011946310901 Root 5 : 12.225324973171800 Change is -0.000010360831568 Root 6 : 13.046249133255830 Change is -0.000008422843271 Root 7 : 13.112274231717950 Change is -0.000005928321858 Root 8 : 13.828619005748800 Change is -0.000000276731767 Root 9 : 13.828619005768050 Change is -0.000000276787904 Root 10 : 15.763571126089740 Change is -0.000000000006858 Iteration 4 Dimension 28 NMult 27 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : -1.594342972877652 Change is 0.000000000000060 Root 2 : 6.850047064413006 Change is 0.000000000000012 Root 3 : 10.576561924466430 Change is 0.000000000000000 Root 4 : 11.253388511814190 Change is -0.000000000000048 Root 5 : 12.225324608546610 Change is -0.000000364625196 Root 6 : 13.046249133255790 Change is -0.000000000000048 Root 7 : 13.112274231717930 Change is -0.000000000000018 Root 8 : 13.828619005748780 Change is -0.000000000000018 Root 9 : 13.828619005768030 Change is -0.000000000000018 Root 10 : 15.493935119463830 Iteration 5 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002726256083775 Excitation Energies [eV] at current iteration: Root 1 : -1.594342972877673 Change is -0.000000000000021 Root 2 : 6.850047064412988 Change is -0.000000000000018 Root 3 : 10.576561924466430 Change is 0.000000000000000 Root 4 : 11.253388511814220 Change is 0.000000000000030 Root 5 : 12.225324608469400 Change is -0.000000000077206 Root 6 : 13.046249133255800 Change is 0.000000000000012 Root 7 : 13.112274231717900 Change is -0.000000000000030 Root 8 : 13.828619005748760 Change is -0.000000000000018 Root 9 : 13.828619005768060 Change is 0.000000000000030 Root 10 : 15.491045496553240 Change is -0.002889622910591 Iteration 6 Dimension 30 NMult 29 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001089726719512 Root 9 not converged, maximum delta is 0.001089724696313 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.594342972877673 Change is 0.000000000000000 Root 2 : 6.850047064413006 Change is 0.000000000000018 Root 3 : 10.576561924466430 Change is 0.000000000000000 Root 4 : 11.253388511814200 Change is -0.000000000000024 Root 5 : 12.225324608469340 Change is -0.000000000000060 Root 6 : 13.046249133255800 Change is 0.000000000000006 Root 7 : 13.112274231717930 Change is 0.000000000000024 Root 8 : 13.828619005748790 Change is 0.000000000000024 Root 9 : 13.828619005768030 Change is -0.000000000000024 Root 10 : 15.491042137213780 Change is -0.000003359339462 Convergence on energies, max DE= 3.36D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.1855 10.1474 1.7030 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.4345 0.1888 0.0603 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.2425 0.0588 0.1557 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1251 0.0156 0.0218 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -1.0769 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 -0.8769 -0.8769 -0.5958 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5555 0.0000 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 -0.0255 -0.0255 2.5314 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 -0.7725 0.7725 0.5150 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0543 -0.0543 -0.0362 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -1.5943 eV -777.65 nm f=-0.0000 =2.000 1A -> 2A -0.70077 1B -> 2B 0.70077 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00094741487 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.8500 eV 181.00 nm f=1.7030 =0.000 1A -> 2A 0.68168 1A -> 4A -0.18562 1B -> 2B 0.68168 1B -> 4B -0.18562 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.5766 eV 117.23 nm f=0.0000 =2.000 1A -> 3A -0.70434 1B -> 3B 0.70434 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.2534 eV 110.17 nm f=0.0000 =2.000 1A -> 4A 0.69914 1B -> 4B -0.69914 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.2253 eV 101.42 nm f=0.0000 =0.000 1A -> 3A 0.70611 1B -> 3B 0.70611 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 13.0462 eV 95.03 nm f=0.0603 =0.000 1A -> 2A 0.18505 1A -> 4A 0.68221 1B -> 2B 0.18505 1B -> 4B 0.68221 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.1123 eV 94.56 nm f=0.0000 =2.000 1A -> 5A 0.70485 1B -> 5B -0.70485 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8286 eV 89.66 nm f=0.0000 =2.000 1A -> 6A -0.10370 1A -> 7A -0.69910 1B -> 6B 0.69910 1B -> 7B 0.10369 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.8286 eV 89.66 nm f=0.0000 =2.000 1A -> 6A 0.69910 1A -> 7A -0.10370 1B -> 6B 0.10369 1B -> 7B -0.69910 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.4910 eV 80.04 nm f=0.0000 =0.000 1A -> 5A 0.70609 1B -> 5B 0.70609 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 38 4.535343 Leave Link 108 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 174.1163543 174.1163543 Leave Link 202 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2204905036 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 Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.974680541456458 Leave Link 401 at Wed Jan 20 17:03:21 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:03:22 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 Wed Jan 20 17:03:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 6 was old state 7 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -1.717289551901975 Root 2 : 6.810188804611685 Root 3 : 10.528674374888140 Root 4 : 11.199466650990460 Root 5 : 12.186645295479770 Root 6 : 12.970950067260480 Root 7 : 12.988707984504180 Root 8 : 13.861645931217440 Root 9 : 13.861645931465310 Root 10 : 15.324182765532710 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001404820941482 Root 4 not converged, maximum delta is 0.003179822041416 Root 5 not converged, maximum delta is 0.001605479711507 Root 6 not converged, maximum delta is 0.003573076705296 Root 7 not converged, maximum delta is 0.004189366405223 Root 8 not converged, maximum delta is 0.418056455276213 Root 9 not converged, maximum delta is 0.418057416869988 Root 10 not converged, maximum delta is 0.004235451966173 Excitation Energies [eV] at current iteration: Root 1 : -1.717355938325464 Change is -0.000066386423489 Root 2 : 6.810045740724574 Change is -0.000143063887111 Root 3 : 10.528169545039170 Change is -0.000504829848968 Root 4 : 11.198790142482880 Change is -0.000676508507577 Root 5 : 12.186274541192340 Change is -0.000370754287423 Root 6 : 12.968809503438010 Change is -0.002140563822464 Root 7 : 12.988006513872650 Change is -0.000701470631533 Root 8 : 13.861451753621960 Change is -0.000194177595483 Root 9 : 13.861451753634110 Change is -0.000194177831205 Root 10 : 15.321489484319590 Change is -0.002693281213123 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.029222473175252 Root 9 not converged, maximum delta is 0.029222390636356 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.717356087743445 Change is -0.000000149417980 Root 2 : 6.810045649776878 Change is -0.000000090947696 Root 3 : 10.528168258097750 Change is -0.000001286941419 Root 4 : 11.198777740531050 Change is -0.000012401951828 Root 5 : 12.186274123268160 Change is -0.000000417924179 Root 6 : 12.968802354227900 Change is -0.000007149210115 Root 7 : 12.987997829194560 Change is -0.000008684678091 Root 8 : 13.861451437316270 Change is -0.000000316305687 Root 9 : 13.861451437328300 Change is -0.000000316305808 Root 10 : 15.321482650927750 Change is -0.000006833391847 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.2460 10.5364 1.7579 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4408 0.1943 0.0618 8 0.0000 0.0000 0.0000 0.0000 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 -0.2343 0.0549 0.1463 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1314 0.0173 0.0241 8 0.0000 0.0000 0.0000 0.0000 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 -1.0628 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 -0.8719 -0.8719 -0.5708 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.5959 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 -0.0045 -0.0045 2.5702 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 -0.7607 0.7607 0.5071 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0579 -0.0579 -0.0386 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -1.7174 eV -721.95 nm f=-0.0000 =2.000 1A -> 2A -0.70098 1B -> 2B 0.70098 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00131092170 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.8100 eV 182.06 nm f=1.7579 =0.000 1A -> 2A 0.68127 1A -> 4A 0.18703 1B -> 2B 0.68127 1B -> 4B 0.18703 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.5282 eV 117.76 nm f=0.0000 =2.000 1A -> 3A -0.70345 1B -> 3B 0.70345 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.1988 eV 110.71 nm f=0.0000 =2.000 1A -> 4A -0.69937 1B -> 4B 0.69937 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.1863 eV 101.74 nm f=0.0000 =0.000 1A -> 3A 0.70608 1B -> 3B 0.70608 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.9688 eV 95.60 nm f=0.0000 =2.000 1A -> 5A 0.70413 1B -> 5B -0.70413 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.9880 eV 95.46 nm f=0.0618 =0.000 1A -> 2A 0.18641 1A -> 4A -0.68182 1B -> 2B 0.18641 1B -> 4B -0.68182 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8615 eV 89.45 nm f=0.0000 =2.000 1A -> 6A -0.51000 1A -> 7A -0.48929 1B -> 6B 0.66267 1B -> 7B -0.24570 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.8615 eV 89.45 nm f=0.0000 =2.000 1A -> 6A -0.48929 1A -> 7A 0.51000 1B -> 6B -0.24570 1B -> 7B -0.66267 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.3215 eV 80.92 nm f=0.0000 =0.000 1A -> 5A 0.70607 1B -> 5B 0.70607 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 39 4.629829 Leave Link 108 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826 Leave Link 202 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2159906974 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 Wed Jan 20 17:03:26 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 Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.971789400755066 Leave Link 401 at Wed Jan 20 17:03:27 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=-0.934220484024543 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 Wed Jan 20 17:03:28 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 0.12405490D+02 **** Warning!!: The largest beta MO coefficient is 0.12405490D+02 Leave Link 801 at Wed Jan 20 17:03:28 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.833497652407229 Root 2 : 6.774455442569518 Root 3 : 10.476145707424220 Root 4 : 11.148622187926480 Root 5 : 12.147786290748890 Root 6 : 12.845115855605130 Root 7 : 12.935596804852860 Root 8 : 13.895943579240680 Root 9 : 13.895943579265590 Root 10 : 15.164995335885530 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001302745770022 Root 4 not converged, maximum delta is 0.003284829023814 Root 5 not converged, maximum delta is 0.001580947209880 Root 6 not converged, maximum delta is 0.003380384198584 Root 7 not converged, maximum delta is 0.004371140624116 Root 8 not converged, maximum delta is 0.245467283225917 Root 9 not converged, maximum delta is 0.245467075692913 Root 10 not converged, maximum delta is 0.004097261757721 Excitation Energies [eV] at current iteration: Root 1 : -1.833561788357525 Change is -0.000064135950295 Root 2 : 6.774383547221224 Change is -0.000071895348294 Root 3 : 10.475676140052510 Change is -0.000469567371705 Root 4 : 11.147965167546660 Change is -0.000657020379823 Root 5 : 12.147437592563680 Change is -0.000348698185205 Root 6 : 12.843201363791790 Change is -0.001914491813336 Root 7 : 12.934903814986510 Change is -0.000692989866353 Root 8 : 13.895757451127580 Change is -0.000186128113100 Root 9 : 13.895757451141990 Change is -0.000186128123601 Root 10 : 15.162728590968800 Change is -0.002266744916735 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002866243642850 Root 9 not converged, maximum delta is 0.002866207261429 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.833561928458877 Change is -0.000000140101352 Root 2 : 6.774383546979605 Change is -0.000000000241619 Root 3 : 10.475674801333900 Change is -0.000001338718616 Root 4 : 11.147952430084830 Change is -0.000012737461832 Root 5 : 12.147437285296310 Change is -0.000000307267376 Root 6 : 12.843195765079260 Change is -0.000005598712530 Root 7 : 12.934894761978180 Change is -0.000009053008322 Root 8 : 13.895757088543960 Change is -0.000000362583617 Root 9 : 13.895757088558390 Change is -0.000000362583605 Root 10 : 15.162723359246890 Change is -0.000005231721908 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.3065 10.9327 1.8145 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4485 0.2011 0.0637 8 0.0000 0.0000 0.0000 0.0000 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 -0.2264 0.0512 0.1372 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1373 0.0188 0.0264 8 0.0000 0.0000 0.0000 0.0000 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 -1.0480 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 -0.8659 -0.8659 -0.5418 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.6355 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 0.0168 0.0168 2.6119 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 -0.7484 0.7484 0.4990 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0616 -0.0616 -0.0410 8 0.0000 0.0000 0.0000 0.0000 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 -1.8336 eV -676.19 nm f=-0.0000 =2.000 1A -> 2A -0.70118 1B -> 2B 0.70118 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00161164739 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.7744 eV 183.02 nm f=1.8145 =0.000 1A -> 2A 0.68085 1A -> 4A -0.18846 1B -> 2B 0.68085 1B -> 4B -0.18846 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.4757 eV 118.35 nm f=0.0000 =2.000 1A -> 3A -0.70232 1B -> 3B 0.70232 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.1480 eV 111.22 nm f=0.0000 =2.000 1A -> 4A 0.69958 1B -> 4B -0.69958 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.1474 eV 102.07 nm f=0.0000 =0.000 1A -> 3A 0.70605 1B -> 3B 0.70605 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.8432 eV 96.54 nm f=0.0000 =2.000 1A -> 5A 0.70316 1B -> 5B -0.70316 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.9349 eV 95.85 nm f=0.0637 =0.000 1A -> 2A 0.18778 1A -> 4A 0.68141 1B -> 2B 0.18778 1B -> 4B 0.68141 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.8958 eV 89.22 nm f=0.0000 =2.000 1A -> 6A -0.57727 1A -> 7A 0.40775 1B -> 6B -0.31381 1B -> 7B 0.63326 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.8958 eV 89.22 nm f=0.0000 =2.000 1A -> 6A 0.40775 1A -> 7A 0.57727 1B -> 6B -0.63326 1B -> 7B -0.31381 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.1627 eV 81.77 nm f=0.0000 =0.000 1A -> 5A 0.70604 1B -> 5B 0.70604 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 40 4.724315 Leave Link 108 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 160.4656321 160.4656321 Leave Link 202 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.2116708834 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 Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.969060467112377 Leave Link 401 at Wed Jan 20 17:03:33 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:03:34 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 0.12417323D+02 **** Warning!!: The largest beta MO coefficient is 0.12417323D+02 Leave Link 801 at Wed Jan 20 17:03:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -1.943321625330266 Root 2 : 6.742863690700220 Root 3 : 10.419435166762950 Root 4 : 11.101354011007780 Root 5 : 12.109009780310060 Root 6 : 12.738101538308260 Root 7 : 12.887320585418110 Root 8 : 13.931239073781850 Root 9 : 13.931239073794030 Root 10 : 15.018213315552600 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001162962529734 Root 4 not converged, maximum delta is 0.003361477069584 Root 5 not converged, maximum delta is 0.001514906081149 Root 6 not converged, maximum delta is 0.003594398707051 Root 7 not converged, maximum delta is 0.004428580375300 Root 8 not converged, maximum delta is 0.153787189257994 Root 9 not converged, maximum delta is 0.153787274790855 Root 10 not converged, maximum delta is 0.003884860408120 Excitation Energies [eV] at current iteration: Root 1 : -1.943383681589407 Change is -0.000062056259140 Root 2 : 6.742730361265250 Change is -0.000133329434970 Root 3 : 10.418998320337120 Change is -0.000436846425825 Root 4 : 11.100712456948500 Change is -0.000641554059282 Root 5 : 12.108680841139800 Change is -0.000328939170260 Root 6 : 12.736370164020570 Change is -0.001731374287689 Root 7 : 12.886629105372570 Change is -0.000691480045543 Root 8 : 13.931045486600840 Change is -0.000193587181019 Root 9 : 13.931045486614860 Change is -0.000193587179164 Root 10 : 15.016417856344930 Change is -0.001795459207669 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.017622418340882 Root 9 not converged, maximum delta is 0.017622411098053 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -1.943383810777465 Change is -0.000000129188059 Root 2 : 6.742730287309886 Change is -0.000000073955365 Root 3 : 10.418996902193600 Change is -0.000001418143520 Root 4 : 11.100699432069520 Change is -0.000013024878986 Root 5 : 12.108680605465480 Change is -0.000000235674319 Root 6 : 12.736365875248220 Change is -0.000004288772354 Root 7 : 12.886620591904180 Change is -0.000008513468389 Root 8 : 13.931045086934660 Change is -0.000000399666170 Root 9 : 13.931045086948160 Change is -0.000000399666708 Root 10 : 15.016415463951340 Change is -0.000002392393587 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.3669 11.3361 1.8727 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4573 0.2092 0.0660 8 0.0000 0.0000 0.0000 0.0000 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 -0.2186 0.0478 0.1285 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1427 0.0204 0.0287 8 0.0000 0.0000 0.0000 0.0000 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 -1.0326 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.8590 -0.8590 -0.5079 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.6744 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 0.0385 0.0385 2.6567 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 -0.7359 0.7359 0.4906 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0653 -0.0653 -0.0435 8 0.0000 0.0000 0.0000 0.0000 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 -1.9434 eV -637.98 nm f=-0.0000 =2.000 1A -> 2A -0.70135 1B -> 2B 0.70135 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00185750578 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.7427 eV 183.88 nm f=1.8727 =0.000 1A -> 2A 0.68041 1A -> 4A -0.18991 1B -> 2B 0.68041 1B -> 4B -0.18991 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.4190 eV 119.00 nm f=0.0000 =2.000 1A -> 3A -0.70101 1B -> 3B 0.70101 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.1007 eV 111.69 nm f=0.0000 =2.000 1A -> 4A 0.69978 1B -> 4B -0.69978 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.1087 eV 102.39 nm f=0.0000 =0.000 1A -> 3A 0.70600 1B -> 3B 0.70600 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.7364 eV 97.35 nm f=0.0000 =2.000 1A -> 5A 0.70198 1B -> 5B -0.70198 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8866 eV 96.21 nm f=0.0660 =0.000 1A -> 2A 0.18917 1A -> 4A 0.68100 1B -> 2B 0.18917 1B -> 4B 0.68100 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.9310 eV 89.00 nm f=0.0000 =2.000 1A -> 6A -0.32324 1A -> 7A -0.62850 1B -> 6B 0.68480 1B -> 7B -0.17479 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.9310 eV 89.00 nm f=0.0000 =2.000 1A -> 6A 0.62850 1A -> 7A -0.32324 1B -> 6B -0.17479 1B -> 7B -0.68480 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.0164 eV 82.57 nm f=0.0000 =0.000 1A -> 5A 0.70599 1B -> 5B 0.70599 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 41 4.818802 Leave Link 108 at Wed Jan 20 17:03:38 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 2.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 154.2345560 154.2345560 Leave Link 202 at Wed Jan 20 17:03:38 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 0.2075204740 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 Wed Jan 20 17:03:38 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= 1.72D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.966485804916618 Leave Link 401 at Wed Jan 20 17:03:38 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=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 Wed Jan 20 17:03:40 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 0.12421748D+02 **** Warning!!: The largest beta MO coefficient is 0.12421748D+02 Leave Link 801 at Wed Jan 20 17:03:40 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.047159979943332 Root 2 : 6.714900718090925 Root 3 : 10.358502615929070 Root 4 : 11.057430010995320 Root 5 : 12.069986589805640 Root 6 : 12.650725947137210 Root 7 : 12.843544539066840 Root 8 : 13.967060643807710 Root 9 : 13.967060643828030 Root 10 : 14.886135904601400 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001006099040162 Root 4 not converged, maximum delta is 0.003414881688751 Root 5 not converged, maximum delta is 0.001402763082634 Root 6 not converged, maximum delta is 0.003748890844443 Root 7 not converged, maximum delta is 0.004509737233494 Root 8 not converged, maximum delta is 0.152408820100189 Root 9 not converged, maximum delta is 0.152408829490589 Root 10 not converged, maximum delta is 0.003977463778548 Excitation Energies [eV] at current iteration: Root 1 : -2.047219524110680 Change is -0.000059544167348 Root 2 : 6.714770761984200 Change is -0.000129956106725 Root 3 : 10.358147516275030 Change is -0.000355099654048 Root 4 : 11.056797624584890 Change is -0.000632386410435 Root 5 : 12.069676164019850 Change is -0.000310425785794 Root 6 : 12.649122922201260 Change is -0.001603024935945 Root 7 : 12.842847675412870 Change is -0.000696863653969 Root 8 : 13.966856861335260 Change is -0.000203782472443 Root 9 : 13.966856861346990 Change is -0.000203782481035 Root 10 : 14.884375255691640 Change is -0.001760648909759 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.036323967379145 Root 9 not converged, maximum delta is 0.036323966006140 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.047219640716330 Change is -0.000000116605650 Root 2 : 6.714770701304737 Change is -0.000000060679464 Root 3 : 10.358146170750540 Change is -0.000001345524489 Root 4 : 11.056784252430530 Change is -0.000013372154356 Root 5 : 12.069675934350630 Change is -0.000000229669216 Root 6 : 12.649119531930970 Change is -0.000003390270293 Root 7 : 12.842838923427370 Change is -0.000008751985499 Root 8 : 13.966856429302660 Change is -0.000000432032602 Root 9 : 13.966856429315260 Change is -0.000000432031732 Root 10 : 14.884373800232080 Change is -0.000001455459559 Iteration 4 Dimension 30 NMult 28 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.047219640716333 Change is -0.000000000000003 Root 2 : 6.714770701304749 Change is 0.000000000000012 Root 3 : 10.358146170750550 Change is 0.000000000000018 Root 4 : 11.056784252430570 Change is 0.000000000000042 Root 5 : 12.069675934350540 Change is -0.000000000000097 Root 6 : 12.649119531930940 Change is -0.000000000000024 Root 7 : 12.842838923427410 Change is 0.000000000000042 Root 8 : 13.966856429043870 Change is -0.000000000258797 Root 9 : 13.966856429056840 Change is -0.000000000258422 Root 10 : 14.884373800232010 Change is -0.000000000000066 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.4273 11.7465 1.9324 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4674 0.2185 0.0688 8 0.0000 0.0000 0.0000 0.0000 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 -0.2110 0.0445 0.1203 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1478 0.0219 0.0309 8 0.0000 0.0000 0.0000 0.0000 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 -1.0167 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 -0.8512 -0.8512 -0.4682 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.7124 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 0.0607 0.0607 2.7047 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 -0.7231 0.7231 0.4821 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0691 -0.0691 -0.0461 8 0.0000 0.0000 0.0000 0.0000 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 -2.0472 eV -605.62 nm f=-0.0000 =2.000 1A -> 2A -0.70151 1B -> 2B 0.70151 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00205567832 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.7148 eV 184.64 nm f=1.9324 =0.000 1A -> 2A 0.67997 1A -> 4A -0.19138 1B -> 2B 0.67997 1B -> 4B -0.19138 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.3581 eV 119.70 nm f=0.0000 =2.000 1A -> 3A -0.69958 1B -> 3B 0.69958 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.0568 eV 112.13 nm f=0.0000 =2.000 1A -> 4A 0.69996 1B -> 4B -0.69996 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.0697 eV 102.72 nm f=0.0000 =0.000 1A -> 3A 0.70593 1B -> 3B 0.70593 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.6491 eV 98.02 nm f=0.0000 =2.000 1A -> 5A 0.70068 1B -> 5B -0.70068 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8428 eV 96.54 nm f=0.0688 =0.000 1A -> 2A 0.19057 1A -> 4A 0.68057 1B -> 2B 0.19057 1B -> 4B 0.68057 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 13.9669 eV 88.77 nm f=0.0000 =2.000 1A -> 6A -0.70673 1B -> 7B 0.70648 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 13.9669 eV 88.77 nm f=0.0000 =2.000 1A -> 7A 0.70673 1B -> 6B -0.70648 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.8844 eV 83.30 nm f=0.0000 =0.000 1A -> 5A 0.70593 1B -> 5B 0.70593 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:44 2021, MaxMem= 33554432 cpu: 4.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 42 4.913288 Leave Link 108 at Wed Jan 20 17:03:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 148.3594971 148.3594971 Leave Link 202 at Wed Jan 20 17:03:44 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 0.2035296956 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 Wed Jan 20 17:03:45 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= 1.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.964058148981165 Leave Link 401 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:03:46 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12419405D+02 **** Warning!!: The largest beta MO coefficient is 0.12419405D+02 Leave Link 801 at Wed Jan 20 17:03:46 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.145387970906830 Root 2 : 6.690333906153404 Root 3 : 10.293619641708530 Root 4 : 11.016589481021800 Root 5 : 12.030225381787280 Root 6 : 12.583540878666350 Root 7 : 12.803910209945720 Root 8 : 14.002950469361860 Root 9 : 14.002950469397340 Root 10 : 14.769924513994330 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001051524803526 Root 4 not converged, maximum delta is 0.003452684346322 Root 5 not converged, maximum delta is 0.001258085740595 Root 6 not converged, maximum delta is 0.003849878345130 Root 7 not converged, maximum delta is 0.004573521421714 Root 8 not converged, maximum delta is 0.157216718326863 Root 9 not converged, maximum delta is 0.157216721546652 Root 10 not converged, maximum delta is 0.003854397238579 Excitation Energies [eV] at current iteration: Root 1 : -2.145444135133997 Change is -0.000056164227167 Root 2 : 6.690205522483501 Change is -0.000128383669903 Root 3 : 10.293291341883270 Change is -0.000328299825263 Root 4 : 11.015958943934880 Change is -0.000630537086913 Root 5 : 12.029922262687850 Change is -0.000303119099425 Root 6 : 12.582003927631830 Change is -0.001536951034530 Root 7 : 12.803198303839730 Change is -0.000711906106001 Root 8 : 14.002768642657670 Change is -0.000181826704188 Root 9 : 14.002768642669640 Change is -0.000181826727698 Root 10 : 14.768427804063930 Change is -0.001496709930396 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001892654288503 Root 9 not converged, maximum delta is 0.001892653584261 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.145444238123024 Change is -0.000000102989027 Root 2 : 6.690205473558527 Change is -0.000000048924974 Root 3 : 10.293289924121480 Change is -0.000001417761789 Root 4 : 11.015945057475110 Change is -0.000013886459771 Root 5 : 12.029921997221360 Change is -0.000000265466491 Root 6 : 12.582001273998910 Change is -0.000002653632912 Root 7 : 12.803188887723040 Change is -0.000009416116687 Root 8 : 14.002768202157270 Change is -0.000000440500403 Root 9 : 14.002768202169060 Change is -0.000000440500584 Root 10 : 14.768426892966960 Change is -0.000000911096976 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.4876 12.1636 1.9937 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4788 0.2292 0.0719 8 0.0000 0.0000 0.0000 0.0000 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 -0.2036 0.0414 0.1124 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1526 0.0233 0.0330 8 0.0000 0.0000 0.0000 0.0000 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 -1.0002 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 -0.8423 -0.8423 -0.4221 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.7496 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 0.0833 0.0833 2.7557 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 -0.7100 0.7100 0.4733 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0730 -0.0730 -0.0487 8 0.0000 0.0000 0.0000 0.0000 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 -2.1454 eV -577.90 nm f=-0.0000 =2.000 1A -> 2A -0.70166 1B -> 2B 0.70166 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00221272442 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6902 eV 185.32 nm f=1.9937 =0.000 1A -> 2A 0.67951 1A -> 4A -0.19287 1B -> 2B 0.67951 1B -> 4B -0.19287 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.2933 eV 120.45 nm f=0.0000 =2.000 1A -> 3A -0.69819 1A -> 5A -0.10082 1B -> 3B 0.69819 1B -> 5B 0.10082 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 11.0159 eV 112.55 nm f=0.0000 =2.000 1A -> 4A 0.70012 1B -> 4B -0.70012 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 12.0299 eV 103.06 nm f=0.0000 =0.000 1A -> 3A 0.70584 1B -> 3B 0.70584 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5820 eV 98.54 nm f=0.0000 =2.000 1A -> 3A -0.10183 1A -> 5A 0.69939 1B -> 3B 0.10183 1B -> 5B -0.69939 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.8032 eV 96.84 nm f=0.0719 =0.000 1A -> 2A 0.19200 1A -> 4A 0.68013 1B -> 2B 0.19200 1B -> 4B 0.68013 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.0028 eV 88.54 nm f=0.0000 =2.000 1A -> 6A 0.13966 1A -> 7A -0.69281 1B -> 6B -0.13970 1B -> 7B 0.69280 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0028 eV 88.54 nm f=0.0000 =2.000 1A -> 6A 0.69281 1A -> 7A 0.13966 1B -> 6B -0.69280 1B -> 7B -0.13970 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.7684 eV 83.95 nm f=0.0000 =0.000 1A -> 5A 0.70585 1B -> 5B 0.70585 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 43 5.007774 Leave Link 108 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 142.8138413 142.8138413 Leave Link 202 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1996895127 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 Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.961770461720283 Leave Link 401 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:03:53 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 Wed Jan 20 17:03:53 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.238355183398559 Root 2 : 6.668880307537036 Root 3 : 10.225100034245210 Root 4 : 10.978547464812060 Root 5 : 11.989106984766690 Root 6 : 12.536703938270020 Root 7 : 12.768040822002290 Root 8 : 14.038607654660820 Root 9 : 14.038607654667320 Root 10 : 14.671568864049440 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001198644124554 Root 4 not converged, maximum delta is 0.003483498594380 Root 5 not converged, maximum delta is 0.001083361762275 Root 6 not converged, maximum delta is 0.003887423592110 Root 7 not converged, maximum delta is 0.004633335113595 Root 8 not converged, maximum delta is 0.005332849779954 Root 9 not converged, maximum delta is 0.005332849415492 Root 10 not converged, maximum delta is 0.003665855252078 Excitation Energies [eV] at current iteration: Root 1 : -2.238406985060713 Change is -0.000051801662154 Root 2 : 6.668752643073119 Change is -0.000127664463917 Root 3 : 10.224797176051730 Change is -0.000302858193482 Root 4 : 10.977912166460980 Change is -0.000635298351079 Root 5 : 11.988801032812390 Change is -0.000305951954293 Root 6 : 12.535191262643340 Change is -0.001512675626675 Root 7 : 12.767303604819030 Change is -0.000737217183253 Root 8 : 14.038395901226240 Change is -0.000211753434582 Root 9 : 14.038395901232580 Change is -0.000211753434745 Root 10 : 14.670286386753960 Change is -0.001282477295482 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.238407074594188 Change is -0.000000089533475 Root 2 : 6.668752603284406 Change is -0.000000039788713 Root 3 : 10.224795713359280 Change is -0.000001462692449 Root 4 : 10.977897540394490 Change is -0.000014626066490 Root 5 : 11.988800714195040 Change is -0.000000318617350 Root 6 : 12.535188984243920 Change is -0.000002278399420 Root 7 : 12.767293125673820 Change is -0.000010479145214 Root 8 : 14.038395437768860 Change is -0.000000463457379 Root 9 : 14.038395437775110 Change is -0.000000463457469 Root 10 : 14.670285778225930 Change is -0.000000608528035 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.5479 12.5875 2.0566 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.4913 0.2414 0.0755 8 0.0000 0.0000 0.0000 0.0000 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 -0.1963 0.0385 0.1049 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1570 0.0246 0.0350 8 0.0000 0.0000 0.0000 0.0000 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 -0.9832 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 -0.8326 -0.8326 -0.3696 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.7860 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 0.1062 0.1062 2.8095 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 -0.6966 0.6966 0.4644 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0771 -0.0771 -0.0514 8 0.0000 0.0000 0.0000 0.0000 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 -2.2384 eV -553.89 nm f=-0.0000 =2.000 1A -> 2A -0.70179 1B -> 2B 0.70179 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00233449736 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6688 eV 185.92 nm f=2.0566 =0.000 1A -> 2A 0.67903 1A -> 4A -0.19440 1B -> 2B 0.67903 1B -> 4B -0.19440 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.2248 eV 121.26 nm f=0.0000 =2.000 1A -> 3A -0.69699 1A -> 5A -0.10880 1B -> 3B 0.69699 1B -> 5B 0.10880 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9779 eV 112.94 nm f=0.0000 =2.000 1A -> 4A 0.70027 1B -> 4B -0.70027 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.9888 eV 103.42 nm f=0.0000 =0.000 1A -> 3A 0.70574 1B -> 3B 0.70574 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5352 eV 98.91 nm f=0.0000 =2.000 1A -> 3A -0.10963 1A -> 5A 0.69826 1B -> 3B 0.10963 1B -> 5B -0.69826 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.7673 eV 97.11 nm f=0.0755 =0.000 1A -> 2A 0.19344 1A -> 4A 0.67968 1B -> 2B 0.19344 1B -> 4B 0.67968 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.0384 eV 88.32 nm f=0.0000 =2.000 1A -> 7A -0.70517 1B -> 6B 0.70517 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0384 eV 88.32 nm f=0.0000 =2.000 1A -> 6A 0.70517 1B -> 7B -0.70517 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6703 eV 84.51 nm f=0.0000 =0.000 1A -> 5A 0.70575 1B -> 5B 0.70575 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:03:57 2021, MaxMem= 33554432 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 44 5.102261 Leave Link 108 at Wed Jan 20 17:03:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 137.5734157 137.5734157 Leave Link 202 at Wed Jan 20 17:03:57 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 0.1959915587 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 Wed Jan 20 17:03:57 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= 1.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.959615547970965 Leave Link 401 at Wed Jan 20 17:03:58 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=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 Wed Jan 20 17:04:00 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12399434D+02 **** Warning!!: The largest beta MO coefficient is 0.12399434D+02 Leave Link 801 at Wed Jan 20 17:04:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.326376818188715 Root 2 : 6.650275867933689 Root 3 : 10.153520219001980 Root 4 : 10.943009385646260 Root 5 : 11.945971424881950 Root 6 : 12.509967098677110 Root 7 : 12.735557892986450 Root 8 : 14.073582637069800 Root 9 : 14.073582637080280 Root 10 : 14.592539850803280 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001305324512081 Root 4 not converged, maximum delta is 0.003498487836945 Root 5 not converged, maximum delta is 0.001128492849805 Root 6 not converged, maximum delta is 0.003859113205851 Root 7 not converged, maximum delta is 0.004702347681696 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003412217099122 Excitation Energies [eV] at current iteration: Root 1 : -2.326431821284864 Change is -0.000055003096150 Root 2 : 6.650148414152195 Change is -0.000127453781494 Root 3 : 10.153242363918540 Change is -0.000277855083442 Root 4 : 10.942365758397100 Change is -0.000643627249166 Root 5 : 11.945664643157320 Change is -0.000306781724631 Root 6 : 12.508456161538350 Change is -0.001510937138756 Root 7 : 12.734787934433980 Change is -0.000769958552469 Root 8 : 14.073392170155300 Change is -0.000190466914502 Root 9 : 14.073392170165780 Change is -0.000190466914508 Root 10 : 14.591420168152610 Change is -0.001119682650676 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.326431878657480 Change is -0.000000057372615 Root 2 : 6.650148380271180 Change is -0.000000033881016 Root 3 : 10.153240895834610 Change is -0.000001468083923 Root 4 : 10.942349901078750 Change is -0.000015857318347 Root 5 : 11.945664275434910 Change is -0.000000367722410 Root 6 : 12.508453991123050 Change is -0.000002170415303 Root 7 : 12.734776136520690 Change is -0.000011797913290 Root 8 : 14.073392170155290 Change is -0.000000000000012 Root 9 : 14.073392170165750 Change is -0.000000000000030 Root 10 : 14.591419604631540 Change is -0.000000563521070 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 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= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.6080 13.0178 2.1209 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.5050 0.2550 0.0796 8 0.0000 0.0000 0.0000 0.0000 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 -0.1893 0.0358 0.0977 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1610 0.0259 0.0369 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.9657 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 -0.3112 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.8217 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 0.1291 0.1291 2.8657 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 -0.6829 0.6829 0.4553 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0813 -0.0813 -0.0542 8 0.0000 0.0000 0.0000 0.0000 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 -2.3264 eV -532.94 nm f=-0.0000 =2.000 1A -> 2A -0.70192 1B -> 2B 0.70192 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00242612902 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6501 eV 186.44 nm f=2.1209 =0.000 1A -> 2A 0.67854 1A -> 4A -0.19595 1B -> 2B 0.67854 1B -> 4B -0.19595 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.1532 eV 122.11 nm f=0.0000 =2.000 1A -> 3A -0.69612 1A -> 5A -0.11430 1B -> 3B 0.69612 1B -> 5B 0.11430 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9423 eV 113.31 nm f=0.0000 =2.000 1A -> 4A 0.70042 1B -> 4B -0.70042 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.9457 eV 103.79 nm f=0.0000 =0.000 1A -> 3A 0.70564 1B -> 3B 0.70564 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5085 eV 99.12 nm f=0.0000 =2.000 1A -> 3A -0.11496 1A -> 5A 0.69743 1B -> 3B 0.11496 1B -> 5B -0.69743 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.7348 eV 97.36 nm f=0.0796 =0.000 1A -> 2A 0.19490 1A -> 4A 0.67921 1B -> 2B 0.19490 1B -> 4B 0.67921 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.0734 eV 88.10 nm f=0.0000 =2.000 1A -> 6A -0.12343 1A -> 7A -0.69588 1B -> 6B 0.68313 1B -> 7B 0.18119 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.0734 eV 88.10 nm f=0.0000 =2.000 1A -> 6A 0.69588 1A -> 7A -0.12343 1B -> 6B 0.18119 1B -> 7B -0.68313 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5914 eV 84.97 nm f=0.0000 =0.000 1A -> 5A 0.70565 1B -> 5B 0.70565 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:04 2021, MaxMem= 33554432 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 45 5.196747 Leave Link 108 at Wed Jan 20 17:04:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249 Leave Link 202 at Wed Jan 20 17:04:04 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 0.1924280759 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 Wed Jan 20 17:04:05 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= 1.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.957586066168726 Leave Link 401 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:04:07 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 0.12384724D+02 **** Warning!!: The largest beta MO coefficient is 0.12384724D+02 Leave Link 801 at Wed Jan 20 17:04:07 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.409775237831447 Root 2 : 6.634274589707315 Root 3 : 10.079635651169110 Root 4 : 10.909691086369530 Root 5 : 11.900236981425020 Root 6 : 12.502693885417170 Root 7 : 12.706102643953800 Root 8 : 14.107647131755150 Root 9 : 14.107647131766800 Root 10 : 14.534387075760740 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001368350760702 Root 4 not converged, maximum delta is 0.003531299066132 Root 5 not converged, maximum delta is 0.001330504831785 Root 6 not converged, maximum delta is 0.003763852260353 Root 7 not converged, maximum delta is 0.004788084177486 Root 8 not converged, maximum delta is 0.001089689031120 Root 9 not converged, maximum delta is 0.001089688959186 Root 10 not converged, maximum delta is 0.003773018198996 Excitation Energies [eV] at current iteration: Root 1 : -2.409818276313604 Change is -0.000043038482157 Root 2 : 6.634147080478960 Change is -0.000127509228355 Root 3 : 10.079382064682660 Change is -0.000253586486451 Root 4 : 10.909036736762260 Change is -0.000654349607273 Root 5 : 11.899937764975650 Change is -0.000299216449378 Root 6 : 12.501180611049270 Change is -0.001513274367898 Root 7 : 12.705297041664960 Change is -0.000805602288847 Root 8 : 14.107449747227710 Change is -0.000197384527443 Root 9 : 14.107449747239490 Change is -0.000197384527310 Root 10 : 14.532937657067460 Change is -0.001449418693279 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.409818331403764 Change is -0.000000055090160 Root 2 : 6.634147049797778 Change is -0.000000030681182 Root 3 : 10.079380633268220 Change is -0.000001431414442 Root 4 : 10.909019816329040 Change is -0.000016920433222 Root 5 : 11.899937357560630 Change is -0.000000407415010 Root 6 : 12.501178390462520 Change is -0.000002220586753 Root 7 : 12.705283833051330 Change is -0.000013208613629 Root 8 : 14.107449261025970 Change is -0.000000486201737 Root 9 : 14.107449261037720 Change is -0.000000486201774 Root 10 : 14.532936944760260 Change is -0.000000712307202 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.6680 13.4544 2.1868 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.5197 0.2701 0.0841 8 0.0000 0.0000 0.0000 0.0000 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 -0.1824 0.0333 0.0910 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1648 0.0272 0.0388 8 0.0000 0.0000 0.0000 0.0000 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 -0.9479 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 -0.8105 -0.8105 -0.2480 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.8566 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 0.1514 0.1514 2.9238 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 -0.6691 0.6691 0.4460 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0857 -0.0857 -0.0571 8 0.0000 0.0000 0.0000 0.0000 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 -2.4098 eV -514.50 nm f=-0.0000 =2.000 1A -> 2A -0.70203 1B -> 2B 0.70203 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00249209006 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6341 eV 186.89 nm f=2.1868 =0.000 1A -> 2A 0.67803 1A -> 4A -0.19753 1B -> 2B 0.67803 1B -> 4B -0.19753 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.0794 eV 123.01 nm f=0.0000 =2.000 1A -> 3A -0.69567 1A -> 5A -0.11710 1B -> 3B 0.69567 1B -> 5B 0.11710 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.9090 eV 113.65 nm f=0.0000 =2.000 1A -> 4A 0.70055 1B -> 4B -0.70055 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.8999 eV 104.19 nm f=0.0000 =0.000 1A -> 3A 0.70553 1B -> 3B 0.70553 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5012 eV 99.18 nm f=0.0000 =2.000 1A -> 3A -0.11759 1A -> 5A 0.69701 1B -> 3B 0.11759 1B -> 5B -0.69701 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.7053 eV 97.58 nm f=0.0841 =0.000 1A -> 2A 0.19639 1A -> 4A 0.67873 1B -> 2B 0.19639 1B -> 4B 0.67873 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.1074 eV 87.89 nm f=0.0000 =2.000 1A -> 7A -0.70316 1B -> 6B 0.70316 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.1074 eV 87.89 nm f=0.0000 =2.000 1A -> 6A 0.70316 1B -> 7B -0.70316 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5329 eV 85.31 nm f=0.0000 =0.000 1A -> 5A 0.70556 1B -> 5B 0.70556 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 46 5.291233 Leave Link 108 at Wed Jan 20 17:04:11 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 2.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195 Leave Link 202 at Wed Jan 20 17:04:11 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 0.1889918602 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 Wed Jan 20 17:04:11 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= 1.74D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.955675013942695 Leave Link 401 at Wed Jan 20 17:04:12 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=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 Wed Jan 20 17:04:14 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 0.12368719D+02 **** Warning!!: The largest beta MO coefficient is 0.12368719D+02 Leave Link 801 at Wed Jan 20 17:04:14 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.488809747641493 Root 2 : 6.620647572576759 Root 3 : 10.004317464633870 Root 4 : 10.878331213763880 Root 5 : 11.851508599761120 Root 6 : 12.514076501272290 Root 7 : 12.679352347957180 Root 8 : 14.140474148889570 Root 9 : 14.140474148898860 Root 10 : 14.496843291818800 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001389609911618 Root 4 not converged, maximum delta is 0.003576647095259 Root 5 not converged, maximum delta is 0.001484470170854 Root 6 not converged, maximum delta is 0.003575281383175 Root 7 not converged, maximum delta is 0.004891009301717 Root 8 not converged, maximum delta is 0.002341723584481 Root 9 not converged, maximum delta is 0.002341723633063 Root 10 not converged, maximum delta is 0.003642534258896 Excitation Energies [eV] at current iteration: Root 1 : -2.488845809955041 Change is -0.000036062313549 Root 2 : 6.620519893620647 Change is -0.000127678956113 Root 3 : 10.004087277581660 Change is -0.000230187052207 Root 4 : 10.877667663637660 Change is -0.000663550126219 Root 5 : 11.851217511928680 Change is -0.000291087832433 Root 6 : 12.512412952165250 Change is -0.001663549107040 Root 7 : 12.678512823777220 Change is -0.000839524179960 Root 8 : 14.140299944921990 Change is -0.000174203967575 Root 9 : 14.140299944931290 Change is -0.000174203967569 Root 10 : 14.495483220362010 Change is -0.001360071456782 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.488845862126352 Change is -0.000000052171310 Root 2 : 6.620519864127748 Change is -0.000000029492899 Root 3 : 10.004085932509470 Change is -0.000001345072187 Root 4 : 10.877649705322460 Change is -0.000017958315203 Root 5 : 11.851217069873560 Change is -0.000000442055124 Root 6 : 12.512409952823400 Change is -0.000002999341851 Root 7 : 12.678498239249200 Change is -0.000014584528021 Root 8 : 14.140299502444910 Change is -0.000000442477089 Root 9 : 14.140299502454260 Change is -0.000000442477029 Root 10 : 14.495482354460030 Change is -0.000000865901985 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.7279 13.8972 2.2541 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.5356 0.2869 0.0891 8 0.0000 0.0000 0.0000 0.0000 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 -0.1757 0.0309 0.0846 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1684 0.0284 0.0406 8 0.0000 0.0000 0.0000 0.0000 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 -0.9297 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 -0.7985 -0.7985 -0.1817 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.8910 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 0.1725 0.1725 2.9834 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 -0.6550 0.6550 0.4367 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0902 -0.0902 -0.0601 8 0.0000 0.0000 0.0000 0.0000 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 -2.4888 eV -498.16 nm f=-0.0000 =2.000 1A -> 2A -0.70213 1B -> 2B 0.70213 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00253631582 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6205 eV 187.27 nm f=2.2541 =0.000 1A -> 2A 0.67751 1A -> 4A -0.19914 1B -> 2B 0.67751 1B -> 4B -0.19914 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 10.0041 eV 123.93 nm f=0.0000 =2.000 1A -> 3A -0.69568 1A -> 5A -0.11722 1B -> 3B 0.69568 1B -> 5B 0.11722 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8776 eV 113.98 nm f=0.0000 =2.000 1A -> 4A 0.70067 1B -> 4B -0.70067 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.8512 eV 104.62 nm f=0.0000 =0.000 1A -> 3A 0.70545 1B -> 3B 0.70545 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5124 eV 99.09 nm f=0.0000 =2.000 1A -> 3A -0.11754 1A -> 5A 0.69702 1B -> 3B 0.11754 1B -> 5B -0.69702 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.6785 eV 97.79 nm f=0.0891 =0.000 1A -> 2A 0.19789 1A -> 4A 0.67824 1B -> 2B 0.19789 1B -> 4B 0.67824 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.1403 eV 87.68 nm f=0.0000 =2.000 1A -> 6A -0.68253 1A -> 7A -0.18340 1B -> 6B 0.18354 1B -> 7B 0.68250 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.1403 eV 87.68 nm f=0.0000 =2.000 1A -> 6A -0.18340 1A -> 7A 0.68253 1B -> 6B -0.68250 1B -> 7B 0.18354 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.4955 eV 85.53 nm f=0.0000 =0.000 1A -> 5A 0.70548 1B -> 5B 0.70548 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 47 5.385719 Leave Link 108 at Wed Jan 20 17:04:18 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 2.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 123.4730933 123.4730933 Leave Link 202 at Wed Jan 20 17:04:18 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 0.1856762135 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 Wed Jan 20 17:04:18 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= 1.75D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.953876595793455 Leave Link 401 at Wed Jan 20 17:04:19 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=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 Wed Jan 20 17:04:21 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 Wed Jan 20 17:04:21 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.563744840101665 Root 2 : 6.609181454401889 Root 3 : 9.928481853747364 Root 4 : 10.848703491390590 Root 5 : 11.799626197636980 Root 6 : 12.542437760112410 Root 7 : 12.655026764112040 Root 8 : 14.171883903431350 Root 9 : 14.171883903432550 Root 10 : 14.480434975634310 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001368175072202 Root 4 not converged, maximum delta is 0.003627096743267 Root 5 not converged, maximum delta is 0.001585819603083 Root 6 not converged, maximum delta is 0.003354328197114 Root 7 not converged, maximum delta is 0.005006757982661 Root 8 not converged, maximum delta is 0.004851311544676 Root 9 not converged, maximum delta is 0.004851311559876 Root 10 not converged, maximum delta is 0.003434833793406 Excitation Energies [eV] at current iteration: Root 1 : -2.563778338739540 Change is -0.000033498637875 Root 2 : 6.609053588916346 Change is -0.000127865485542 Root 3 : 9.928271268008142 Change is -0.000210585739220 Root 4 : 10.848034608276650 Change is -0.000668883113933 Root 5 : 11.799347372480540 Change is -0.000278825156439 Root 6 : 12.540931753313080 Change is -0.001506006799329 Root 7 : 12.654158438905710 Change is -0.000868325206338 Root 8 : 14.171713861632810 Change is -0.000170041798540 Root 9 : 14.171713861634020 Change is -0.000170041798534 Root 10 : 14.479160183351260 Change is -0.001274792283048 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.011534796123349 Root 9 not converged, maximum delta is 0.011534796113703 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.563778390088784 Change is -0.000000051349244 Root 2 : 6.609053559035608 Change is -0.000000029880738 Root 3 : 9.928270016760496 Change is -0.000001251247646 Root 4 : 10.848015624552230 Change is -0.000018983724429 Root 5 : 11.799346909780520 Change is -0.000000462700020 Root 6 : 12.540928919777310 Change is -0.000002833535768 Root 7 : 12.654142589260190 Change is -0.000015849645517 Root 8 : 14.171713432085590 Change is -0.000000429547222 Root 9 : 14.171713432086840 Change is -0.000000429547173 Root 10 : 14.479159146093570 Change is -0.000001037257695 Iteration 4 Dimension 30 NMult 28 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.563778390088747 Change is 0.000000000000036 Root 2 : 6.609053559035639 Change is 0.000000000000030 Root 3 : 9.928270016760509 Change is 0.000000000000012 Root 4 : 10.848015624552290 Change is 0.000000000000060 Root 5 : 11.799346909780450 Change is -0.000000000000073 Root 6 : 12.540928919777330 Change is 0.000000000000012 Root 7 : 12.654142589260150 Change is -0.000000000000036 Root 8 : 14.171713431839330 Change is -0.000000000246253 Root 9 : 14.171713431840490 Change is -0.000000000246356 Root 10 : 14.479159146093440 Change is -0.000000000000133 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.7876 14.3461 2.3229 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.5525 0.3052 0.0946 8 0.0000 0.0000 0.0000 0.0000 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 -0.1692 0.0286 0.0786 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1717 0.0295 0.0423 8 0.0000 0.0000 0.0000 0.0000 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 -0.9112 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 -0.7863 -0.7863 -0.1145 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.9248 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 0.1919 0.1919 3.0440 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 -0.6408 0.6408 0.4272 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0949 -0.0949 -0.0632 8 0.0000 0.0000 0.0000 0.0000 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 -2.5638 eV -483.60 nm f=-0.0000 =2.000 1A -> 2A -0.70222 1B -> 2B 0.70222 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00256235964 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6091 eV 187.60 nm f=2.3229 =0.000 1A -> 2A 0.67697 1A -> 4A -0.20078 1B -> 2B 0.67697 1B -> 4B -0.20078 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.9283 eV 124.88 nm f=0.0000 =2.000 1A -> 3A -0.69610 1A -> 5A -0.11489 1B -> 3B 0.69610 1B -> 5B 0.11489 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8480 eV 114.29 nm f=0.0000 =2.000 1A -> 4A 0.70078 1B -> 4B -0.70078 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.7993 eV 105.08 nm f=0.0000 =0.000 1A -> 3A 0.70539 1B -> 3B 0.70539 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5409 eV 98.86 nm f=0.0000 =2.000 1A -> 3A -0.11507 1A -> 5A 0.69743 1B -> 3B 0.11507 1B -> 5B -0.69743 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.6541 eV 97.98 nm f=0.0946 =0.000 1A -> 2A 0.19942 1A -> 4A 0.67773 1B -> 2B 0.19942 1B -> 4B 0.67773 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.1717 eV 87.49 nm f=0.0000 =2.000 1A -> 6A -0.54554 1A -> 7A -0.44930 1B -> 6B 0.32551 1B -> 7B 0.62732 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.1717 eV 87.49 nm f=0.0000 =2.000 1A -> 6A 0.44930 1A -> 7A -0.54554 1B -> 6B -0.62732 1B -> 7B 0.32551 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.4792 eV 85.63 nm f=0.0000 =0.000 1A -> 5A 0.70542 1B -> 5B 0.70542 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 48 5.480206 Leave Link 108 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 119.2521047 119.2521047 Leave Link 202 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1824748995 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 Wed Jan 20 17:04:26 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= 1.76D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.952185911140314 Leave Link 401 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:04:28 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 0.12356184D+02 **** Warning!!: The largest beta MO coefficient is 0.12356184D+02 Leave Link 801 at Wed Jan 20 17:04:28 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -2.634831207880978 Root 2 : 6.599694484029082 Root 3 : 9.853012631060125 Root 4 : 10.820623283347810 Root 5 : 11.744711413301320 Root 6 : 12.586839099709370 Root 7 : 12.632987959548500 Root 8 : 14.201684851379810 Root 9 : 14.201684851382650 Root 10 : 14.484676967167190 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001310012014372 Root 4 not converged, maximum delta is 0.003673812339469 Root 5 not converged, maximum delta is 0.001633026312796 Root 6 not converged, maximum delta is 0.003070657882106 Root 7 not converged, maximum delta is 0.004990554511188 Root 8 not converged, maximum delta is 0.007637092830412 Root 9 not converged, maximum delta is 0.007637092827580 Root 10 not converged, maximum delta is 0.003154098164639 Excitation Energies [eV] at current iteration: Root 1 : -2.634865496680636 Change is -0.000034288799659 Root 2 : 6.599550216982135 Change is -0.000144267046947 Root 3 : 9.852821390200866 Change is -0.000191240859258 Root 4 : 10.819954571285910 Change is -0.000668712061907 Root 5 : 11.744447533741790 Change is -0.000263879559523 Root 6 : 12.585307369326080 Change is -0.001531730383293 Root 7 : 12.632009030701320 Change is -0.000978928847180 Root 8 : 14.201501736167390 Change is -0.000183115212431 Root 9 : 14.201501736170230 Change is -0.000183115212419 Root 10 : 14.483486813634080 Change is -0.001190153533111 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.010208194829487 Root 9 not converged, maximum delta is 0.010208194831272 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.634865550867342 Change is -0.000000054186706 Root 2 : 6.599550202727589 Change is -0.000000014254546 Root 3 : 9.852820268196355 Change is -0.000001122004511 Root 4 : 10.819934522138080 Change is -0.000020049147830 Root 5 : 11.744447067478930 Change is -0.000000466262859 Root 6 : 12.585304533609940 Change is -0.000002835716141 Root 7 : 12.631987249464490 Change is -0.000021781236826 Root 8 : 14.201501293796890 Change is -0.000000442370494 Root 9 : 14.201501293799780 Change is -0.000000442370452 Root 10 : 14.483485641478990 Change is -0.000001172155091 Iteration 4 Dimension 30 NMult 28 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.634865550867354 Change is -0.000000000000012 Root 2 : 6.599550202727583 Change is -0.000000000000006 Root 3 : 9.852820268196385 Change is 0.000000000000030 Root 4 : 10.819934522138120 Change is 0.000000000000042 Root 5 : 11.744447067478960 Change is 0.000000000000024 Root 6 : 12.585304533609920 Change is -0.000000000000018 Root 7 : 12.631987249464500 Change is 0.000000000000012 Root 8 : 14.201501293071020 Change is -0.000000000725873 Root 9 : 14.201501293073840 Change is -0.000000000725939 Root 10 : 14.483485641478870 Change is -0.000000000000121 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.8472 14.8008 2.3931 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.5703 0.3252 0.1007 8 0.0000 0.0000 0.0000 0.0000 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 -0.1628 0.0265 0.0729 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.1748 0.0306 0.0439 8 0.0000 0.0000 0.0000 0.0000 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 -0.8923 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 -0.7740 -0.7740 -0.0488 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.9581 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 0.2091 0.2091 3.1056 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 -0.6264 0.6264 0.4176 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0997 -0.0997 -0.0665 8 0.0000 0.0000 0.0000 0.0000 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 -2.6349 eV -470.55 nm f=-0.0000 =2.000 1A -> 2A -0.70231 1B -> 2B 0.70231 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00257342104 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5996 eV 187.87 nm f=2.3931 =0.000 1A -> 2A 0.67641 1A -> 4A -0.20246 1B -> 2B 0.67641 1B -> 4B -0.20246 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.8528 eV 125.84 nm f=0.0000 =2.000 1A -> 3A -0.69684 1A -> 5A -0.11054 1B -> 3B 0.69684 1B -> 5B 0.11054 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.8199 eV 114.59 nm f=0.0000 =2.000 1A -> 4A 0.70089 1B -> 4B -0.70089 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.7444 eV 105.57 nm f=0.0000 =0.000 1A -> 3A 0.70537 1B -> 3B 0.70537 Excited state symmetry could not be determined. Excited State 6: 3.000-?Sym 12.5853 eV 98.52 nm f=0.0000 =2.000 1A -> 3A -0.11058 1A -> 5A 0.69814 1B -> 3B 0.11058 1B -> 5B -0.69814 Excited state symmetry could not be determined. Excited State 7: 1.000-?Sym 12.6320 eV 98.15 nm f=0.1007 =0.000 1A -> 2A 0.20097 1A -> 4A 0.67720 1B -> 2B 0.20097 1B -> 4B 0.67720 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2015 eV 87.30 nm f=0.0000 =2.000 1A -> 6A 0.63527 1A -> 7A 0.30971 1B -> 6B -0.63526 1B -> 7B -0.30972 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2015 eV 87.30 nm f=0.0000 =2.000 1A -> 6A 0.30971 1A -> 7A -0.63527 1B -> 6B -0.30972 1B -> 7B 0.63526 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.4835 eV 85.60 nm f=0.0000 =0.000 1A -> 5A 0.70541 1B -> 5B 0.70541 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:32 2021, MaxMem= 33554432 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 49 5.574692 Leave Link 108 at Wed Jan 20 17:04:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 2.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 115.2439185 115.2439185 Leave Link 202 at Wed Jan 20 17:04:33 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 0.1793821046 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 Wed Jan 20 17:04:33 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= 1.77D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.950597643730979 Leave Link 401 at Wed Jan 20 17:04:33 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=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 Wed Jan 20 17:04:35 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 Wed Jan 20 17:04:35 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 6 was old state 7 New state 7 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : -2.702302799491714 Root 2 : 6.591962317074505 Root 3 : 9.778703194929664 Root 4 : 10.793955854918270 Root 5 : 11.687097960510300 Root 6 : 12.612871633624350 Root 7 : 12.645451304067020 Root 8 : 14.229649539667720 Root 9 : 14.229649539677880 Root 10 : 14.508498500241800 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001230087510570 Root 4 not converged, maximum delta is 0.003704229559119 Root 5 not converged, maximum delta is 0.001626596511249 Root 6 not converged, maximum delta is 0.005116409773673 Root 7 not converged, maximum delta is 0.002726978386276 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002811131902203 Excitation Energies [eV] at current iteration: Root 1 : -2.702339822573061 Change is -0.000037023081346 Root 2 : 6.591828103606607 Change is -0.000134213467897 Root 3 : 9.778547212651667 Change is -0.000155982277997 Root 4 : 10.793293990322230 Change is -0.000661864596040 Root 5 : 11.686896074882050 Change is -0.000201885628257 Root 6 : 12.611885670021350 Change is -0.000985963603000 Root 7 : 12.643935320894970 Change is -0.001515983172046 Root 8 : 14.229511601647220 Change is -0.000137938020498 Root 9 : 14.229511601657380 Change is -0.000137938020498 Root 10 : 14.507394318911720 Change is -0.001104181330079 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.702339882406628 Change is -0.000000059833567 Root 2 : 6.591828084338262 Change is -0.000000019268345 Root 3 : 9.778546232784910 Change is -0.000000979866757 Root 4 : 10.793272848033250 Change is -0.000021142288979 Root 5 : 11.686895622903550 Change is -0.000000451978501 Root 6 : 12.611862964099600 Change is -0.000022705921743 Root 7 : 12.643932695008630 Change is -0.000002625886343 Root 8 : 14.229511601647270 Change is 0.000000000000048 Root 9 : 14.229511601657390 Change is 0.000000000000006 Root 10 : 14.507393055774550 Change is -0.000001263137172 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.9066 15.2612 2.4646 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.5890 0.3470 0.1072 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1566 0.0245 0.0675 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1778 0.0316 0.0455 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.8732 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 -0.7622 -0.7622 0.0135 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9911 0.0000 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 0.2236 0.2236 3.1682 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 -0.6119 0.6119 0.4080 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 -2.7023 eV -458.80 nm f=-0.0000 =2.000 1A -> 2A -0.70239 1B -> 2B 0.70239 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00257224064 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5918 eV 188.09 nm f=2.4646 =0.000 1A -> 2A 0.67583 1A -> 4A -0.20416 1B -> 2B 0.67583 1B -> 4B -0.20416 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.7785 eV 126.79 nm f=0.0000 =2.000 1A -> 3A -0.69779 1A -> 5A -0.10467 1B -> 3B 0.69779 1B -> 5B 0.10467 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7933 eV 114.87 nm f=0.0000 =2.000 1A -> 4A 0.70099 1B -> 4B -0.70099 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.6869 eV 106.09 nm f=0.0000 =0.000 1A -> 3A 0.70538 1B -> 3B 0.70538 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6119 eV 98.31 nm f=0.1072 =0.000 1A -> 2A 0.20254 1A -> 4A 0.67665 1B -> 2B 0.20254 1B -> 4B 0.67665 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.6439 eV 98.06 nm f=0.0000 =2.000 1A -> 3A -0.10460 1A -> 5A 0.69905 1B -> 3B 0.10460 1B -> 5B -0.69905 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2295 eV 87.13 nm f=0.0000 =2.000 1A -> 6A 0.56368 1A -> 7A -0.42632 1B -> 6B 0.42645 1B -> 7B -0.56358 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2295 eV 87.13 nm f=0.0000 =2.000 1A -> 6A -0.42632 1A -> 7A -0.56368 1B -> 6B 0.56358 1B -> 7B 0.42645 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5074 eV 85.46 nm f=0.0000 =0.000 1A -> 5A 0.70543 1B -> 5B 0.70543 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:38 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 50 5.669178 Leave Link 108 at Wed Jan 20 17:04:38 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 3.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 111.4344667 111.4344667 Leave Link 202 at Wed Jan 20 17:04:38 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 0.1763924029 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 Wed Jan 20 17:04:38 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= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479188 trying DSYEV. Harris En=-0.949105548220661 Leave Link 401 at Wed Jan 20 17:04:39 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=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 Wed Jan 20 17:04:40 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 Wed Jan 20 17:04:40 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.766343230120804 Root 2 : 6.585852200212150 Root 3 : 9.706321856679223 Root 4 : 10.768618234428540 Root 5 : 11.627467158508950 Root 6 : 12.594678183526900 Root 7 : 12.716446447609600 Root 8 : 14.255764760211260 Root 9 : 14.255764760212750 Root 10 : 14.550298083358140 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001120998884121 Root 4 not converged, maximum delta is 0.003692635442853 Root 5 not converged, maximum delta is 0.001575862407977 Root 6 not converged, maximum delta is 0.005212672932684 Root 7 not converged, maximum delta is 0.002760245787710 Root 8 not converged, maximum delta is 0.003166671081307 Root 9 not converged, maximum delta is 0.003166671081546 Root 10 not converged, maximum delta is 0.002408942408146 Excitation Energies [eV] at current iteration: Root 1 : -2.766415353262447 Change is -0.000072123141643 Root 2 : 6.585722427404956 Change is -0.000129772807194 Root 3 : 9.706148995488123 Change is -0.000172861191100 Root 4 : 10.767972723835960 Change is -0.000645510592575 Root 5 : 11.627272139850690 Change is -0.000195018658269 Root 6 : 12.593691923427790 Change is -0.000986260099105 Root 7 : 12.715060041449450 Change is -0.001386406160141 Root 8 : 14.255626958305340 Change is -0.000137801905920 Root 9 : 14.255626958306830 Change is -0.000137801905920 Root 10 : 14.549270175015730 Change is -0.001027908342407 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.007864361192056 Root 9 not converged, maximum delta is 0.007864361192199 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.766415442941629 Change is -0.000000089679181 Root 2 : 6.585722401689090 Change is -0.000000025715866 Root 3 : 9.706148148226536 Change is -0.000000847261587 Root 4 : 10.767949648322160 Change is -0.000023075513803 Root 5 : 11.627271721631150 Change is -0.000000418219537 Root 6 : 12.593668388119920 Change is -0.000023535307874 Root 7 : 12.715057793672980 Change is -0.000002247776478 Root 8 : 14.255626576442280 Change is -0.000000381863068 Root 9 : 14.255626576443740 Change is -0.000000381863092 Root 10 : 14.549268874432390 Change is -0.000001300583347 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 3.9658 15.7272 2.5375 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6086 0.3704 0.1143 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1506 0.0227 0.0625 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1806 0.0326 0.0470 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.8539 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 -0.7511 -0.7511 0.0706 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0237 0.0000 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 0.2353 0.2353 3.2318 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 -0.5973 0.5973 0.3982 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1099 -0.1099 -0.0733 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -2.7664 eV -448.18 nm f=-0.0000 =2.000 1A -> 2A -0.70245 1B -> 2B 0.70245 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00256106689 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5857 eV 188.26 nm f=2.5375 =0.000 1A -> 2A 0.67523 1A -> 4A -0.20589 1B -> 2B 0.67523 1B -> 4B -0.20589 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.7061 eV 127.74 nm f=0.0000 =2.000 1A -> 3A -0.69883 1B -> 3B 0.69883 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7679 eV 115.14 nm f=0.0000 =2.000 1A -> 4A 0.70108 1B -> 4B -0.70108 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.6273 eV 106.63 nm f=0.0000 =0.000 1A -> 3A 0.70544 1B -> 3B 0.70544 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5937 eV 98.45 nm f=0.1143 =0.000 1A -> 2A 0.20412 1A -> 4A 0.67609 1B -> 2B 0.20412 1B -> 4B 0.67609 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.7151 eV 97.51 nm f=0.0000 =2.000 1A -> 5A 0.70003 1B -> 5B -0.70003 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2556 eV 86.97 nm f=0.0000 =2.000 1A -> 6A 0.37875 1A -> 7A 0.59668 1B -> 6B -0.37875 1B -> 7B -0.59668 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2556 eV 86.97 nm f=0.0000 =2.000 1A -> 6A -0.59668 1A -> 7A 0.37875 1B -> 6B 0.59668 1B -> 7B -0.37875 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.5493 eV 85.22 nm f=0.0000 =0.000 1A -> 5A 0.70549 1B -> 5B 0.70549 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 51 5.763665 Leave Link 108 at Wed Jan 20 17:04:44 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 3.050000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.050000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 107.8108251 107.8108251 Leave Link 202 at Wed Jan 20 17:04:44 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 0.1735007241 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 Wed Jan 20 17:04:44 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 Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.947702967776216 Leave Link 401 at Wed Jan 20 17:04:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:04:46 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 0.12382974D+02 **** Warning!!: The largest beta MO coefficient is 0.12382974D+02 Leave Link 801 at Wed Jan 20 17:04:46 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.827228485380845 Root 2 : 6.581212130029574 Root 3 : 9.636409914513301 Root 4 : 10.744578997199130 Root 5 : 11.566466813842480 Root 6 : 12.578367235297940 Root 7 : 12.798115389345700 Root 8 : 14.279885291247500 Root 9 : 14.279885291249390 Root 10 : 14.607999671812020 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001002368345395 Root 4 not converged, maximum delta is 0.003671893035102 Root 5 not converged, maximum delta is 0.001484965256274 Root 6 not converged, maximum delta is 0.005275165892772 Root 7 not converged, maximum delta is 0.003247072060000 Root 8 not converged, maximum delta is 0.001331049863971 Root 9 not converged, maximum delta is 0.001331049864050 Root 10 not converged, maximum delta is 0.002634461022704 Excitation Energies [eV] at current iteration: Root 1 : -2.827289015871141 Change is -0.000060530490296 Root 2 : 6.581083443565045 Change is -0.000128686464529 Root 3 : 9.636204409681426 Change is -0.000205504831876 Root 4 : 10.743954555603800 Change is -0.000624441595334 Root 5 : 11.566278253052370 Change is -0.000188560790106 Root 6 : 12.577390364180260 Change is -0.000976871117679 Root 7 : 12.796787235251550 Change is -0.001328154094149 Root 8 : 14.279761683215310 Change is -0.000123608032191 Root 9 : 14.279761683217220 Change is -0.000123608032173 Root 10 : 14.607037545324720 Change is -0.000962126487296 Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002104519344554 Root 9 not converged, maximum delta is 0.002104519344600 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.827289136153990 Change is -0.000000120282849 Root 2 : 6.581083411427241 Change is -0.000000032137803 Root 3 : 9.636203696909195 Change is -0.000000712772230 Root 4 : 10.743930974681990 Change is -0.000023580921809 Root 5 : 11.566277880384480 Change is -0.000000372667890 Root 6 : 12.577366130312410 Change is -0.000024233867846 Root 7 : 12.796785461608180 Change is -0.000001773643367 Root 8 : 14.279761353220850 Change is -0.000000329994454 Root 9 : 14.279761353222700 Change is -0.000000329994514 Root 10 : 14.607036257290030 Change is -0.000001288034690 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.0248 16.1986 2.6118 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6291 0.3957 0.1219 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1448 0.0210 0.0578 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1832 0.0336 0.0484 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.8343 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 -0.7408 -0.7408 0.1212 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0559 0.0000 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 0.2441 0.2441 3.2966 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 -0.5826 0.5826 0.3884 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1152 -0.1152 -0.0768 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -2.8273 eV -438.53 nm f=-0.0000 =2.000 1A -> 2A -0.70252 1B -> 2B 0.70252 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00254173243 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5811 eV 188.39 nm f=2.6118 =0.000 1A -> 2A 0.67462 1A -> 4A -0.20764 1B -> 2B 0.67462 1B -> 4B -0.20764 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.6362 eV 128.66 nm f=0.0000 =2.000 1A -> 3A -0.69986 1B -> 3B 0.69986 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7439 eV 115.40 nm f=0.0000 =2.000 1A -> 4A 0.70117 1B -> 4B -0.70117 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.5663 eV 107.19 nm f=0.0000 =0.000 1A -> 3A 0.70552 1B -> 3B 0.70552 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5774 eV 98.58 nm f=0.1219 =0.000 1A -> 2A 0.20571 1A -> 4A 0.67552 1B -> 2B 0.20571 1B -> 4B 0.67552 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.7968 eV 96.89 nm f=0.0000 =2.000 1A -> 5A 0.70101 1B -> 5B -0.70101 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.2798 eV 86.83 nm f=0.0000 =2.000 1A -> 6A 0.65705 1A -> 7A -0.26032 1B -> 6B -0.65705 1B -> 7B 0.26032 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.2798 eV 86.83 nm f=0.0000 =2.000 1A -> 6A -0.26032 1A -> 7A -0.65705 1B -> 6B 0.26032 1B -> 7B 0.65705 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6070 eV 84.88 nm f=0.0000 =0.000 1A -> 5A 0.70557 1B -> 5B 0.70557 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:49 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 52 5.858151 Leave Link 108 at Wed Jan 20 17:04:49 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 3.100000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.100000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 104.3611031 104.3611031 Leave Link 202 at Wed Jan 20 17:04:49 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 0.1707023254 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 Wed Jan 20 17:04:49 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 Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.946383458381499 Leave Link 401 at Wed Jan 20 17:04:50 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=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 Wed Jan 20 17:04:51 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 Wed Jan 20 17:04:51 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.885091545189090 Root 2 : 6.577903523701423 Root 3 : 9.569308578044069 Root 4 : 10.721838498116900 Root 5 : 11.504875637547740 Root 6 : 12.563951208546020 Root 7 : 12.888383491029640 Root 8 : 14.301981426910040 Root 9 : 14.301981426915790 Root 10 : 14.679164271468220 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003594043690022 Root 5 not converged, maximum delta is 0.001363420283529 Root 6 not converged, maximum delta is 0.005293745997872 Root 7 not converged, maximum delta is 0.003684594717598 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003149413870891 Excitation Energies [eV] at current iteration: Root 1 : -2.885143110811702 Change is -0.000051565622612 Root 2 : 6.577774432237869 Change is -0.000129091463554 Root 3 : 9.569170323173335 Change is -0.000138254870734 Root 4 : 10.721243125531800 Change is -0.000595372585104 Root 5 : 11.504666046513640 Change is -0.000209591034106 Root 6 : 12.562994023193110 Change is -0.000957185352914 Root 7 : 12.887099420479880 Change is -0.001284070549764 Root 8 : 14.301856911164380 Change is -0.000124515745665 Root 9 : 14.301856911170140 Change is -0.000124515745653 Root 10 : 14.678255689353180 Change is -0.000908582115038 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001724865299393 Root 9 not converged, maximum delta is 0.001724865299393 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.885143216030605 Change is -0.000000105218903 Root 2 : 6.577774394257727 Change is -0.000000037980143 Root 3 : 9.569170293349279 Change is -0.000000029824056 Root 4 : 10.721219373720840 Change is -0.000023751810957 Root 5 : 11.504665699543550 Change is -0.000000346970091 Root 6 : 12.562969243383620 Change is -0.000024779809488 Root 7 : 12.887098223319460 Change is -0.000001197160425 Root 8 : 14.301856911164390 Change is 0.000000000000006 Root 9 : 14.301856911170080 Change is -0.000000000000060 Root 10 : 14.678255040358920 Change is -0.000000648994260 Iteration 4 Dimension 27 NMult 25 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.885143216030557 Change is 0.000000000000048 Root 2 : 6.577774394257696 Change is -0.000000000000030 Root 3 : 9.569170293349266 Change is -0.000000000000012 Root 4 : 10.721219373720830 Change is -0.000000000000012 Root 5 : 11.504665699543450 Change is -0.000000000000097 Root 6 : 12.562969243383620 Change is 0.000000000000006 Root 7 : 12.887098223319460 Change is 0.000000000000006 Root 8 : 14.301856590842560 Change is -0.000000320321826 Root 9 : 14.301856590848310 Change is -0.000000320321766 Root 10 : 14.678255040358930 Change is 0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.0835 16.6752 2.6873 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6503 0.4229 0.1302 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1390 0.0193 0.0533 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1857 0.0345 0.0498 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.8145 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 -0.7316 -0.7316 0.1648 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0878 0.0000 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 0.2503 0.2503 3.3625 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 -0.5678 0.5678 0.3785 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1208 -0.1208 -0.0805 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -2.8851 eV -429.73 nm f=-0.0000 =2.000 1A -> 2A -0.70257 1B -> 2B 0.70257 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00251576867 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5778 eV 188.49 nm f=2.6873 =0.000 1A -> 2A 0.67399 1A -> 4A -0.20942 1B -> 2B 0.67399 1B -> 4B -0.20942 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.5692 eV 129.57 nm f=0.0000 =2.000 1A -> 3A -0.70083 1B -> 3B 0.70083 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.7212 eV 115.64 nm f=0.0000 =2.000 1A -> 4A 0.70125 1B -> 4B -0.70125 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.5047 eV 107.77 nm f=0.0000 =0.000 1A -> 3A 0.70562 1B -> 3B 0.70562 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5630 eV 98.69 nm f=0.1302 =0.000 1A -> 2A 0.20732 1A -> 4A 0.67492 1B -> 2B 0.20732 1B -> 4B 0.67492 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.8871 eV 96.21 nm f=0.0000 =2.000 1A -> 5A 0.70193 1B -> 5B -0.70193 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3019 eV 86.69 nm f=0.0000 =2.000 1A -> 7A 0.70052 1B -> 6B -0.70256 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3019 eV 86.69 nm f=0.0000 =2.000 1A -> 6A -0.70052 1B -> 7B 0.70256 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.6783 eV 84.47 nm f=0.0000 =0.000 1A -> 5A 0.70568 1B -> 5B 0.70568 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 53 5.952637 Leave Link 108 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.150000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.150000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462 Leave Link 202 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1679927646 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 Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.945141908081553 Leave Link 401 at Wed Jan 20 17:04:56 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:04:57 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 Wed Jan 20 17:04:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.940104388088640 Root 2 : 6.575797747265808 Root 3 : 9.505527986058548 Root 4 : 10.700420239259460 Root 5 : 11.443370747843800 Root 6 : 12.551388256359200 Root 7 : 12.985140786483580 Root 8 : 14.322020763553690 Root 9 : 14.322020763558410 Root 10 : 14.761104777514250 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003480728874110 Root 5 not converged, maximum delta is 0.001218545510109 Root 6 not converged, maximum delta is 0.005408361516929 Root 7 not converged, maximum delta is 0.004045138748138 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003522718922833 Excitation Energies [eV] at current iteration: Root 1 : -2.940149935195421 Change is -0.000045547106782 Root 2 : 6.575668305476298 Change is -0.000129441789510 Root 3 : 9.505392464674392 Change is -0.000135521384156 Root 4 : 10.699860828542400 Change is -0.000559410717062 Root 5 : 11.443173546925770 Change is -0.000197200918029 Root 6 : 12.550537458220310 Change is -0.000850798138887 Root 7 : 12.983884644731180 Change is -0.001256141752399 Root 8 : 14.321877291819030 Change is -0.000143471734661 Root 9 : 14.321877291823770 Change is -0.000143471734643 Root 10 : 14.760233868326060 Change is -0.000870909188191 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.940150023524752 Change is -0.000000088329331 Root 2 : 6.575668245965608 Change is -0.000000059510690 Root 3 : 9.505392463506887 Change is -0.000000001167505 Root 4 : 10.699837456199330 Change is -0.000023372343066 Root 5 : 11.443173274952010 Change is -0.000000271973756 Root 6 : 12.550517361446070 Change is -0.000020096774245 Root 7 : 12.983883896968980 Change is -0.000000747762202 Root 8 : 14.321877291819080 Change is 0.000000000000048 Root 9 : 14.321877291823790 Change is 0.000000000000018 Root 10 : 14.760233143516630 Change is -0.000000724809431 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.1421 17.1568 2.7640 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6724 0.4521 0.1390 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1335 0.0178 0.0491 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1880 0.0353 0.0511 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.7945 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 -0.7235 -0.7235 0.2009 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1192 0.0000 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 0.2539 0.2539 3.4297 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 -0.5529 0.5529 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 0.1264 -0.1264 -0.0843 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -2.9402 eV -421.69 nm f=-0.0000 =2.000 1A -> 2A -0.70263 1B -> 2B 0.70263 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00248458689 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5757 eV 188.55 nm f=2.7640 =0.000 1A -> 2A 0.67334 1A -> 4A -0.21122 1B -> 2B 0.67334 1B -> 4B -0.21122 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.5054 eV 130.44 nm f=0.0000 =2.000 1A -> 3A -0.70169 1B -> 3B 0.70169 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6998 eV 115.87 nm f=0.0000 =2.000 1A -> 4A 0.70133 1B -> 4B -0.70133 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.4432 eV 108.35 nm f=0.0000 =0.000 1A -> 3A 0.70573 1B -> 3B 0.70573 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5505 eV 98.79 nm f=0.1390 =0.000 1A -> 2A 0.20893 1A -> 4A 0.67432 1B -> 2B 0.20893 1B -> 4B 0.67432 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 12.9839 eV 95.49 nm f=0.0000 =2.000 1A -> 5A 0.70274 1B -> 5B -0.70274 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3219 eV 86.57 nm f=0.0000 =2.000 1A -> 7A 0.70526 1B -> 6B -0.70526 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3219 eV 86.57 nm f=0.0000 =2.000 1A -> 6A -0.70526 1B -> 7B 0.70526 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.7602 eV 84.00 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 Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 2.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 54 6.047124 Leave Link 108 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.200000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.200000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493 Leave Link 202 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1653678777 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 Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.943975536123367 Leave Link 401 at Wed Jan 20 17:05:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:05:02 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12391290D+02 **** Warning!!: The largest beta MO coefficient is 0.12391290D+02 Leave Link 801 at Wed Jan 20 17:05:02 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -2.992434553983478 Root 2 : 6.574775242989713 Root 3 : 9.445242671962284 Root 4 : 10.680353415597470 Root 5 : 11.382665509202980 Root 6 : 12.541009779640810 Root 7 : 13.086039230404150 Root 8 : 14.339931397210530 Root 9 : 14.339931397213590 Root 10 : 14.850992741536400 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003332403581819 Root 5 not converged, maximum delta is 0.001056882801837 Root 6 not converged, maximum delta is 0.005256476660100 Root 7 not converged, maximum delta is 0.004349221315231 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003795907913654 Excitation Energies [eV] at current iteration: Root 1 : -2.992476602687715 Change is -0.000042048704237 Root 2 : 6.574643896027862 Change is -0.000131346961851 Root 3 : 9.445118573582027 Change is -0.000124098380257 Root 4 : 10.679835301267290 Change is -0.000518114330185 Root 5 : 11.382481396388450 Change is -0.000184112814534 Root 6 : 12.540073605537060 Change is -0.000936174103749 Root 7 : 13.084987042859870 Change is -0.001052187544279 Root 8 : 14.339809252533810 Change is -0.000122144676720 Root 9 : 14.339809252536850 Change is -0.000122144676744 Root 10 : 14.850148648692410 Change is -0.000844092843994 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001723386117030 Root 9 not converged, maximum delta is 0.001723386117030 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.992476673617184 Change is -0.000000070929469 Root 2 : 6.574643882803108 Change is -0.000000013224754 Root 3 : 9.445118561902271 Change is -0.000000011679755 Root 4 : 10.679812901736260 Change is -0.000022399531028 Root 5 : 11.382481186662210 Change is -0.000000209726236 Root 6 : 12.540052257965730 Change is -0.000021347571335 Root 7 : 13.084985163991600 Change is -0.000001878868273 Root 8 : 14.339809252533750 Change is -0.000000000000060 Root 9 : 14.339809252536810 Change is -0.000000000000036 Root 10 : 14.850147895125850 Change is -0.000000753566560 Iteration 4 Dimension 27 NMult 25 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 0.001653281985745 Root 9 not converged, maximum delta is 0.001653281985743 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -2.992476673617151 Change is 0.000000000000033 Root 2 : 6.574643882803078 Change is -0.000000000000030 Root 3 : 9.445118561902291 Change is 0.000000000000018 Root 4 : 10.679812901736240 Change is -0.000000000000018 Root 5 : 11.382481186662310 Change is 0.000000000000103 Root 6 : 12.540052257965720 Change is -0.000000000000006 Root 7 : 13.084985163991600 Change is 0.000000000000006 Root 8 : 14.339808956795930 Change is -0.000000295737817 Root 9 : 14.339808956799030 Change is -0.000000295737780 Root 10 : 14.850147895125780 Change is -0.000000000000060 Convergence on energies, max DE= 2.96D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.2004 17.6431 2.8419 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.6953 0.4835 0.1485 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1281 0.0164 0.0452 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1902 0.0362 0.0523 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.7744 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 -0.7165 -0.7165 0.2298 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1499 0.0000 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 0.2553 0.2553 3.4980 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 -0.5379 0.5379 0.3586 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1322 -0.1322 -0.0882 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -2.9925 eV -414.32 nm f=-0.0000 =2.000 1A -> 2A -0.70267 1B -> 2B 0.70267 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00244964191 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5746 eV 188.58 nm f=2.8419 =0.000 1A -> 2A 0.67268 1A -> 4A -0.21304 1B -> 2B 0.67268 1B -> 4B -0.21304 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.4451 eV 131.27 nm f=0.0000 =2.000 1A -> 3A -0.70244 1B -> 3B 0.70244 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6798 eV 116.09 nm f=0.0000 =2.000 1A -> 4A 0.70141 1B -> 4B -0.70141 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.3825 eV 108.93 nm f=0.0000 =0.000 1A -> 3A 0.70585 1B -> 3B 0.70585 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5401 eV 98.87 nm f=0.1485 =0.000 1A -> 2A 0.21056 1A -> 4A 0.67369 1B -> 2B 0.21056 1B -> 4B 0.67369 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.0850 eV 94.75 nm f=0.0000 =2.000 1A -> 5A 0.70344 1B -> 5B -0.70344 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3398 eV 86.46 nm f=0.0000 =2.000 1A -> 6A 0.65566 1A -> 7A -0.26380 1B -> 6B 0.26680 1B -> 7B -0.65444 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3398 eV 86.46 nm f=0.0000 =2.000 1A -> 6A -0.26380 1A -> 7A -0.65566 1B -> 6B 0.65444 1B -> 7B 0.26680 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.8501 eV 83.49 nm f=0.0000 =0.000 1A -> 5A 0.70591 1B -> 5B 0.70591 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 55 6.141610 Leave Link 108 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.250000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.250000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782 Leave Link 202 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1628237565 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 Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.942881469099288 Leave Link 401 at Wed Jan 20 17:05:06 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=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 Wed Jan 20 17:05:08 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 0.12390066D+02 **** Warning!!: The largest beta MO coefficient is 0.12390066D+02 Leave Link 801 at Wed Jan 20 17:05:08 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.042241376345991 Root 2 : 6.574714145927214 Root 3 : 9.388624359791708 Root 4 : 10.661671446068230 Root 5 : 11.323354697993130 Root 6 : 12.532521222784020 Root 7 : 13.189286139147610 Root 8 : 14.355763881652490 Root 9 : 14.355763881653710 Root 10 : 14.946000575605440 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003149549496426 Root 5 has converged. Root 6 not converged, maximum delta is 0.005128827267184 Root 7 not converged, maximum delta is 0.004601979108351 Root 8 not converged, maximum delta is 0.015476962406893 Root 9 not converged, maximum delta is 0.015476962406874 Root 10 not converged, maximum delta is 0.003963688312639 Excitation Energies [eV] at current iteration: Root 1 : -3.042282095671645 Change is -0.000040719325653 Root 2 : 6.574587329424087 Change is -0.000126816503127 Root 3 : 9.388511301170352 Change is -0.000113058621355 Root 4 : 10.661198755649370 Change is -0.000472690418857 Root 5 : 11.323184054567320 Change is -0.000170643425810 Root 6 : 12.531643927899000 Change is -0.000877294885016 Root 7 : 13.188282062164730 Change is -0.001004076982881 Root 8 : 14.355660741038730 Change is -0.000103140613756 Root 9 : 14.355660741039940 Change is -0.000103140613768 Root 10 : 14.945177706627820 Change is -0.000822868977622 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001005177028650 Root 7 has converged. Root 8 not converged, maximum delta is 0.033225049058985 Root 9 not converged, maximum delta is 0.033225049058991 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.042282149953318 Change is -0.000000054281673 Root 2 : 6.574587300301028 Change is -0.000000029123059 Root 3 : 9.388511301156255 Change is -0.000000000014096 Root 4 : 10.661177902778610 Change is -0.000020852870759 Root 5 : 11.323184052989920 Change is -0.000000001577398 Root 6 : 12.531622364263640 Change is -0.000021563635360 Root 7 : 13.188269726266130 Change is -0.000012335898605 Root 8 : 14.355660511711300 Change is -0.000000229327431 Root 9 : 14.355660511712540 Change is -0.000000229327400 Root 10 : 14.945176990598820 Change is -0.000000716028998 Iteration 4 Dimension 27 NMult 26 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002906734420553 Root 9 not converged, maximum delta is 0.002906734420552 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.042282149953272 Change is 0.000000000000045 Root 2 : 6.574587294769267 Change is -0.000000005531761 Root 3 : 9.388511301156267 Change is 0.000000000000012 Root 4 : 10.661177902778600 Change is -0.000000000000012 Root 5 : 11.323184052989930 Change is 0.000000000000006 Root 6 : 12.531622306711920 Change is -0.000000057551725 Root 7 : 13.188269726266130 Change is 0.000000000000006 Root 8 : 14.355660511711330 Change is 0.000000000000030 Root 9 : 14.355660511712560 Change is 0.000000000000024 Root 10 : 14.945176990598850 Change is 0.000000000000024 Convergence on energies, max DE= 5.76D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-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 4.2584 18.1340 2.9209 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7191 0.5171 0.1588 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1228 0.0151 0.0416 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1921 0.0369 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 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.7540 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 -0.7106 -0.7106 0.2519 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1801 0.0000 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 0.2548 0.2548 3.5672 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 -0.5228 0.5228 0.3485 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1382 -0.1382 -0.0921 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.0423 eV -407.54 nm f=-0.0000 =2.000 1A -> 2A -0.70271 1B -> 2B 0.70271 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00241230575 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5746 eV 188.58 nm f=2.9209 =0.000 1A -> 2A 0.67201 1A -> 4A -0.21488 1B -> 2B 0.67201 1B -> 4B -0.21488 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.3885 eV 132.06 nm f=0.0000 =2.000 1A -> 3A -0.70307 1B -> 3B 0.70307 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6612 eV 116.30 nm f=0.0000 =2.000 1A -> 4A 0.70148 1B -> 4B -0.70148 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.3232 eV 109.50 nm f=0.0000 =0.000 1A -> 3A 0.70596 1B -> 3B 0.70596 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5316 eV 98.94 nm f=0.1588 =0.000 1A -> 2A 0.21219 1A -> 4A 0.67305 1B -> 2B 0.21219 1B -> 4B 0.67305 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.1883 eV 94.01 nm f=0.0000 =2.000 1A -> 5A 0.70402 1B -> 5B -0.70402 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3557 eV 86.37 nm f=0.0000 =2.000 1A -> 6A -0.16145 1A -> 7A 0.68805 1B -> 6B -0.68805 1B -> 7B 0.16145 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3557 eV 86.37 nm f=0.0000 =2.000 1A -> 6A -0.68805 1A -> 7A -0.16145 1B -> 6B 0.16145 1B -> 7B 0.68805 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 14.9452 eV 82.96 nm f=0.0000 =0.000 1A -> 5A 0.70603 1B -> 5B 0.70603 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 2.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 56 6.236096 Leave Link 108 at Wed Jan 20 17:05:11 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 3.300000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.300000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 92.0946006 92.0946006 Leave Link 202 at Wed Jan 20 17:05:11 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 0.1603567299 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 Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.941855559913830 Leave Link 401 at Wed Jan 20 17:05:12 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=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 Wed Jan 20 17:05:13 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12387283D+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 Wed Jan 20 17:05:13 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.089671190950488 Root 2 : 6.575519447162689 Root 3 : 9.335763055779383 Root 4 : 10.644414353681700 Root 5 : 11.265937249123210 Root 6 : 12.526138143894090 Root 7 : 13.292692356643730 Root 8 : 14.369558290909960 Root 9 : 14.369558290913180 Root 10 : 15.043432060379570 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002929607617970 Root 5 has converged. Root 6 not converged, maximum delta is 0.004929862895043 Root 7 not converged, maximum delta is 0.004353838067185 Root 8 not converged, maximum delta is 0.002475299137542 Root 9 not converged, maximum delta is 0.002475299137552 Root 10 not converged, maximum delta is 0.004024806505704 Excitation Energies [eV] at current iteration: Root 1 : -3.089712470923221 Change is -0.000041279972733 Root 2 : 6.575395205369050 Change is -0.000124241793639 Root 3 : 9.335660124766193 Change is -0.000102931013191 Root 4 : 10.643990468711000 Change is -0.000423884970704 Root 5 : 11.265775427342200 Change is -0.000161821781011 Root 6 : 12.525318509722440 Change is -0.000819634171658 Root 7 : 13.291965989117540 Change is -0.000726367526191 Root 8 : 14.369462312927430 Change is -0.000095977982524 Root 9 : 14.369462312930630 Change is -0.000095977982548 Root 10 : 15.042631439122280 Change is -0.000800621257290 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001040279731514 Root 7 not converged, maximum delta is 0.001128734865707 Root 8 not converged, maximum delta is 0.008788506138749 Root 9 not converged, maximum delta is 0.008788506138755 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.089712510348221 Change is -0.000000039425000 Root 2 : 6.575395153272387 Change is -0.000000052096663 Root 3 : 9.335660098165903 Change is -0.000000026600290 Root 4 : 10.643971682157290 Change is -0.000018786553708 Root 5 : 11.265775426627490 Change is -0.000000000714707 Root 6 : 12.525296885358850 Change is -0.000021624363584 Root 7 : 13.291711759579360 Change is -0.000254229538180 Root 8 : 14.369462112003900 Change is -0.000000200923531 Root 9 : 14.369462112007070 Change is -0.000000200923562 Root 10 : 15.042630811061470 Change is -0.000000628060809 Iteration 4 Dimension 28 NMult 26 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 0.012613169819401 Root 9 not converged, maximum delta is 0.012613169819400 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.089712510348197 Change is 0.000000000000024 Root 2 : 6.575395147978692 Change is -0.000000005293695 Root 3 : 9.335660086374386 Change is -0.000000011791516 Root 4 : 10.643971682157360 Change is 0.000000000000066 Root 5 : 11.265775426627550 Change is 0.000000000000054 Root 6 : 12.525296832095140 Change is -0.000000053263714 Root 7 : 13.291711430087200 Change is -0.000000329492159 Root 8 : 14.369462112003890 Change is -0.000000000000012 Root 9 : 14.369462112007100 Change is 0.000000000000036 Root 10 : 15.042630811061480 Change is 0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.3162 18.6292 3.0011 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7438 0.5532 0.1698 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1176 0.0138 0.0382 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0545 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.7334 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.7058 -0.7058 0.2676 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2094 0.0000 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 0.2527 0.2527 3.6370 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 -0.5076 0.5076 0.3384 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1442 -0.1442 -0.0962 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.0897 eV -401.28 nm f=-0.0000 =2.000 1A -> 2A -0.70275 1B -> 2B 0.70275 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00237366855 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5754 eV 188.56 nm f=3.0011 =0.000 1A -> 2A 0.67132 1A -> 4A -0.21673 1B -> 2B 0.67132 1B -> 4B -0.21673 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.3357 eV 132.81 nm f=0.0000 =2.000 1A -> 3A -0.70359 1B -> 3B 0.70359 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6440 eV 116.48 nm f=0.0000 =2.000 1A -> 4A 0.70154 1B -> 4B -0.70154 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.2658 eV 110.05 nm f=0.0000 =0.000 1A -> 3A 0.70606 1B -> 3B 0.70606 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5253 eV 98.99 nm f=0.1698 =0.000 1A -> 2A 0.21383 1A -> 4A 0.67240 1B -> 2B 0.21383 1B -> 4B 0.67240 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.2917 eV 93.28 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 14.3695 eV 86.28 nm f=0.0000 =2.000 1A -> 6A -0.31860 1A -> 7A 0.63085 1B -> 6B 0.58026 1B -> 7B -0.40345 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3695 eV 86.28 nm f=0.0000 =2.000 1A -> 6A -0.63085 1A -> 7A -0.31860 1B -> 6B 0.40345 1B -> 7B 0.58026 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.0426 eV 82.42 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 Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 57 6.330583 Leave Link 108 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.350000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.350000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 89.3660237 89.3660237 Leave Link 202 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1579633458 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 Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.940892706918375 Leave Link 401 at Wed Jan 20 17:05:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:05:19 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12383281D+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 Wed Jan 20 17:05:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.134856738784114 Root 2 : 6.577099707355482 Root 3 : 9.286687207308844 Root 4 : 10.628595942667340 Root 5 : 11.210795742147690 Root 6 : 12.521944235235580 Root 7 : 13.394407368531530 Root 8 : 14.381363032306660 Root 9 : 14.381363032308480 Root 10 : 15.140842683808000 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002690722090477 Root 5 has converged. Root 6 not converged, maximum delta is 0.004678508629215 Root 7 not converged, maximum delta is 0.002624328091161 Root 8 not converged, maximum delta is 0.003790050520285 Root 9 not converged, maximum delta is 0.003790050520281 Root 10 not converged, maximum delta is 0.003982735008568 Excitation Energies [eV] at current iteration: Root 1 : -3.134900215432667 Change is -0.000043476648553 Root 2 : 6.576975913980913 Change is -0.000123793374570 Root 3 : 9.286593766303714 Change is -0.000093441005131 Root 4 : 10.628250147276570 Change is -0.000345795390773 Root 5 : 11.210647187005290 Change is -0.000148555142400 Root 6 : 12.521184653885250 Change is -0.000759581350331 Root 7 : 13.393623690632670 Change is -0.000783677898856 Root 8 : 14.381267282680850 Change is -0.000095749625811 Root 9 : 14.381267282682730 Change is -0.000095749625751 Root 10 : 15.140071295050560 Change is -0.000771388757438 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001075897015348 Root 7 not converged, maximum delta is 0.001615619524384 Root 8 not converged, maximum delta is 0.011142953326068 Root 9 not converged, maximum delta is 0.011142953326072 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.134900246781757 Change is -0.000000031349090 Root 2 : 6.576975828866065 Change is -0.000000085114848 Root 3 : 9.286593766269389 Change is -0.000000000034325 Root 4 : 10.628234162022850 Change is -0.000015985253722 Root 5 : 11.210647180653900 Change is -0.000000006351390 Root 6 : 12.521163135582720 Change is -0.000021518302530 Root 7 : 13.393469947945440 Change is -0.000153742687230 Root 8 : 14.381267101912020 Change is -0.000000180768828 Root 9 : 14.381267101913900 Change is -0.000000180768828 Root 10 : 15.140070766480310 Change is -0.000000528570251 Iteration 4 Dimension 28 NMult 26 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.134900246781796 Change is -0.000000000000039 Root 2 : 6.576975824295360 Change is -0.000000004570704 Root 3 : 9.286593699985399 Change is -0.000000066283990 Root 4 : 10.628234162022860 Change is 0.000000000000018 Root 5 : 11.210647180653930 Change is 0.000000000000030 Root 6 : 12.521163086035690 Change is -0.000000049547024 Root 7 : 13.393468929244530 Change is -0.000001018700909 Root 8 : 14.381267101911990 Change is -0.000000000000036 Root 9 : 14.381267101913830 Change is -0.000000000000073 Root 10 : 15.140070766480350 Change is 0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.3736 19.1285 3.0822 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.7694 0.5920 0.1816 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1126 0.0127 0.0350 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1955 0.0382 0.0554 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.7127 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 -0.7018 -0.7018 0.2775 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2376 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.2493 0.2493 3.7073 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 -0.4924 0.4924 0.3283 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1504 -0.1504 -0.1003 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.1349 eV -395.50 nm f=-0.0000 =2.000 1A -> 2A -0.70278 1B -> 2B 0.70278 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00233449792 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5770 eV 188.51 nm f=3.0822 =0.000 1A -> 2A 0.67062 1A -> 4A -0.21859 1B -> 2B 0.67062 1B -> 4B -0.21859 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.2866 eV 133.51 nm f=0.0000 =2.000 1A -> 3A -0.70402 1B -> 3B 0.70402 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6282 eV 116.66 nm f=0.0000 =2.000 1A -> 4A 0.70160 1B -> 4B -0.70160 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.2106 eV 110.60 nm f=0.0000 =0.000 1A -> 3A 0.70616 1B -> 3B 0.70616 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5212 eV 99.02 nm f=0.1816 =0.000 1A -> 2A 0.21547 1A -> 4A 0.67174 1B -> 2B 0.21547 1B -> 4B 0.67174 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.3935 eV 92.57 nm f=0.0000 =2.000 1A -> 5A 0.70490 1B -> 5B -0.70490 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3813 eV 86.21 nm f=0.0000 =2.000 1A -> 6A 0.70647 1B -> 6B -0.70664 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3813 eV 86.21 nm f=0.0000 =2.000 1A -> 7A -0.70647 1B -> 7B 0.70664 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.1401 eV 81.89 nm f=0.0000 =0.000 1A -> 5A 0.70623 1B -> 5B 0.70623 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 58 6.425069 Leave Link 108 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.400000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.400000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 86.7569378 86.7569378 Leave Link 202 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1556403555 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 Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.939988145481314 Leave Link 401 at Wed Jan 20 17:05:24 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=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 Wed Jan 20 17:05:26 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 0.12378399D+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 Wed Jan 20 17:05:26 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.177918557587144 Root 2 : 6.579374350458792 Root 3 : 9.241377642438140 Root 4 : 10.614360996811960 Root 5 : 11.158233308596250 Root 6 : 12.520031241634610 Root 7 : 13.492839843263540 Root 8 : 14.391262759426890 Root 9 : 14.391262759427590 Root 10 : 15.236132395203740 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002351673449126 Root 5 has converged. Root 6 not converged, maximum delta is 0.004363288640150 Root 7 not converged, maximum delta is 0.003387643023333 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003846450022224 Excitation Energies [eV] at current iteration: Root 1 : -3.177965614499485 Change is -0.000047056912341 Root 2 : 6.579249414720175 Change is -0.000124935738618 Root 3 : 9.241293229948660 Change is -0.000084412489479 Root 4 : 10.614009049943510 Change is -0.000351946868450 Root 5 : 11.158096889194930 Change is -0.000136419401322 Root 6 : 12.519334880332580 Change is -0.000696361302024 Root 7 : 13.491991984406510 Change is -0.000847858857029 Root 8 : 14.391151318881000 Change is -0.000111440545892 Root 9 : 14.391151318881730 Change is -0.000111440545856 Root 10 : 15.235401224092940 Change is -0.000731171110799 Iteration 3 Dimension 24 NMult 20 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001105295148478 Root 7 has converged. Root 8 not converged, maximum delta is 0.006221522111110 Root 9 not converged, maximum delta is 0.006221522111111 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.177965628583369 Change is -0.000000014083883 Root 2 : 6.579249285463619 Change is -0.000000129256555 Root 3 : 9.241293221457694 Change is -0.000000008490966 Root 4 : 10.613995431340460 Change is -0.000013618603051 Root 5 : 11.158096876544750 Change is -0.000000012650177 Root 6 : 12.519313895279700 Change is -0.000020985052882 Root 7 : 13.491951146919750 Change is -0.000040837486753 Root 8 : 14.391151318881030 Change is 0.000000000000030 Root 9 : 14.391151318881690 Change is -0.000000000000042 Root 10 : 15.235400768858470 Change is -0.000000455234466 Iteration 4 Dimension 27 NMult 24 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.004103879126091 Root 9 not converged, maximum delta is 0.004103879126084 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.177965628583408 Change is -0.000000000000039 Root 2 : 6.579249281942319 Change is -0.000000003521299 Root 3 : 9.241293221457719 Change is 0.000000000000024 Root 4 : 10.613995431340470 Change is 0.000000000000006 Root 5 : 11.158096876544800 Change is 0.000000000000048 Root 6 : 12.519313849176060 Change is -0.000000046103644 Root 7 : 13.491951146919770 Change is 0.000000000000018 Root 8 : 14.391151139017350 Change is -0.000000179863673 Root 9 : 14.391151139018050 Change is -0.000000179863643 Root 10 : 15.235400768858550 Change is 0.000000000000079 Convergence on energies, max DE= 1.80D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-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= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.4307 19.6315 3.1644 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 0.7960 0.6337 0.1944 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1077 0.0116 0.0320 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0561 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 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 -0.6918 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 -0.6986 -0.6986 0.2822 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2645 0.0000 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 0.2448 0.2448 3.7778 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 -0.4770 0.4770 0.3180 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1567 -0.1567 -0.1044 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.1780 eV -390.14 nm f=-0.0000 =2.000 1A -> 2A -0.70281 1B -> 2B 0.70281 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00229528112 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5792 eV 188.45 nm f=3.1644 =0.000 1A -> 2A 0.66991 1A -> 4A -0.22047 1B -> 2B 0.66991 1B -> 4B -0.22047 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.2413 eV 134.16 nm f=0.0000 =2.000 1A -> 3A -0.70437 1B -> 3B 0.70437 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6140 eV 116.81 nm f=0.0000 =2.000 1A -> 4A 0.70166 1B -> 4B -0.70166 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.1581 eV 111.12 nm f=0.0000 =0.000 1A -> 3A 0.70625 1B -> 3B 0.70625 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5193 eV 99.03 nm f=0.1944 =0.000 1A -> 2A 0.21712 1A -> 4A 0.67106 1B -> 2B 0.21712 1B -> 4B 0.67106 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.4920 eV 91.89 nm f=0.0000 =2.000 1A -> 5A 0.70522 1B -> 5B -0.70522 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3912 eV 86.15 nm f=0.0000 =2.000 1A -> 6A 0.17592 1A -> 7A 0.68449 1B -> 6B -0.69916 1B -> 7B 0.10322 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3912 eV 86.15 nm f=0.0000 =2.000 1A -> 6A -0.68449 1A -> 7A 0.17592 1B -> 6B 0.10322 1B -> 7B 0.69916 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.2354 eV 81.38 nm f=0.0000 =0.000 1A -> 5A 0.70632 1B -> 5B 0.70632 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 59 6.519555 Leave Link 108 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.450000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.450000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 84.2604663 84.2604663 Leave Link 202 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1533846981 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 Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479193 trying DSYEV. Harris En=-0.939137897174257 Leave Link 401 at Wed Jan 20 17:05:31 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:05:32 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 Wed Jan 20 17:05:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.218967559424038 Root 2 : 6.582272914094002 Root 3 : 9.199782381834950 Root 4 : 10.601542780066020 Root 5 : 11.108467456913460 Root 6 : 12.520377428963590 Root 7 : 13.586686411193200 Root 8 : 14.399315177748280 Root 9 : 14.399315177748720 Root 10 : 15.327602112522240 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002027734486313 Root 5 has converged. Root 6 not converged, maximum delta is 0.004126361735054 Root 7 not converged, maximum delta is 0.003369975945080 Root 8 not converged, maximum delta is 0.024683132558007 Root 9 not converged, maximum delta is 0.024683132557992 Root 10 not converged, maximum delta is 0.003630697950117 Excitation Energies [eV] at current iteration: Root 1 : -3.219019273754636 Change is -0.000051714330598 Root 2 : 6.582145682851195 Change is -0.000127231242807 Root 3 : 9.199703774471640 Change is -0.000078607363311 Root 4 : 10.601274264315480 Change is -0.000268515750542 Root 5 : 11.108341711615190 Change is -0.000125745298273 Root 6 : 12.519845850447270 Change is -0.000531578516317 Root 7 : 13.585884157637520 Change is -0.000802253555681 Root 8 : 14.399210511956400 Change is -0.000104665791876 Root 9 : 14.399210511956910 Change is -0.000104665791809 Root 10 : 15.326923167000480 Change is -0.000678945521759 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.346362494726037 Root 9 not converged, maximum delta is 0.346362494726046 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.219019284586515 Change is -0.000000010831879 Root 2 : 6.582145515236343 Change is -0.000000167614852 Root 3 : 9.199703753316099 Change is -0.000000021155542 Root 4 : 10.601263771636820 Change is -0.000010492678661 Root 5 : 11.108341696768590 Change is -0.000000014846592 Root 6 : 12.519828600736950 Change is -0.000017249710323 Root 7 : 13.585862058524410 Change is -0.000022099113108 Root 8 : 14.399210308251450 Change is -0.000000203704946 Root 9 : 14.399210308251730 Change is -0.000000203705188 Root 10 : 15.326922748482180 Change is -0.000000418518296 Iteration 4 Dimension 28 NMult 26 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.219019284586530 Change is -0.000000000000015 Root 2 : 6.582145515236270 Change is -0.000000000000073 Root 3 : 9.199703753316056 Change is -0.000000000000042 Root 4 : 10.601263771636810 Change is -0.000000000000006 Root 5 : 11.108341696768610 Change is 0.000000000000018 Root 6 : 12.519828600736930 Change is -0.000000000000018 Root 7 : 13.585862058524420 Change is 0.000000000000012 Root 8 : 14.399210308102940 Change is -0.000000000148510 Root 9 : 14.399210308103190 Change is -0.000000000148534 Root 10 : 15.326922748482230 Change is 0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.4876 20.1381 3.2475 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8238 0.6787 0.2082 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.1029 0.0106 0.0292 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0567 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.6707 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 -0.6962 -0.6962 0.2824 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2897 0.0000 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 0.2394 0.2394 3.8483 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 -0.4616 0.4616 0.3078 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1630 -0.1630 -0.1087 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.2190 eV -385.16 nm f=-0.0000 =2.000 1A -> 2A -0.70284 1B -> 2B 0.70284 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00225631949 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5821 eV 188.36 nm f=3.2475 =0.000 1A -> 2A 0.66919 1A -> 4A -0.22237 1B -> 2B 0.66919 1B -> 4B -0.22237 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.1997 eV 134.77 nm f=0.0000 =2.000 1A -> 3A -0.70465 1B -> 3B 0.70465 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.6013 eV 116.95 nm f=0.0000 =2.000 1A -> 4A 0.70172 1B -> 4B -0.70172 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.1083 eV 111.61 nm f=0.0000 =0.000 1A -> 3A 0.70632 1B -> 3B 0.70632 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5198 eV 99.03 nm f=0.2082 =0.000 1A -> 2A 0.21878 1A -> 4A 0.67036 1B -> 2B 0.21878 1B -> 4B 0.67036 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.5859 eV 91.26 nm f=0.0000 =2.000 1A -> 5A 0.70548 1B -> 5B -0.70548 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.3992 eV 86.10 nm f=0.0000 =2.000 1A -> 6A -0.69495 1A -> 7A -0.12850 1B -> 6B 0.69495 1B -> 7B 0.12850 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.3992 eV 86.10 nm f=0.0000 =2.000 1A -> 6A -0.12850 1A -> 7A 0.69495 1B -> 6B 0.12850 1B -> 7B -0.69495 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.3269 eV 80.89 nm f=0.0000 =0.000 1A -> 5A 0.70639 1B -> 5B 0.70639 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 60 6.614041 Leave Link 108 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.500000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.500000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205 Leave Link 202 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1511934882 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 Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.938337851538703 Leave Link 401 at Wed Jan 20 17:05:37 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:05:38 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 Wed Jan 20 17:05:38 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -3.258141656657279 Root 2 : 6.585731525091249 Root 3 : 9.161819317883797 Root 4 : 10.590241103408120 Root 5 : 11.061650876010730 Root 6 : 12.523224481589330 Root 7 : 13.674976388689370 Root 8 : 14.405651499980360 Root 9 : 14.405651499982930 Root 10 : 15.413967277521640 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001629555913776 Root 5 has converged. Root 6 not converged, maximum delta is 0.003699028262022 Root 7 not converged, maximum delta is 0.003168376893494 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003353639598423 Excitation Energies [eV] at current iteration: Root 1 : -3.258166094511704 Change is -0.000024437854426 Root 2 : 6.585601117946941 Change is -0.000130407144307 Root 3 : 9.161745972913993 Change is -0.000073344969803 Root 4 : 10.590022497970060 Change is -0.000218605438066 Root 5 : 11.061534196493380 Change is -0.000116679517348 Root 6 : 12.522766530566200 Change is -0.000457951023132 Root 7 : 13.674236139969450 Change is -0.000740248719921 Root 8 : 14.405558246834240 Change is -0.000093253146122 Root 9 : 14.405558246836800 Change is -0.000093253146134 Root 10 : 15.413350859125440 Change is -0.000616418396203 Iteration 3 Dimension 24 NMult 20 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.003051473361892 Root 9 not converged, maximum delta is 0.003051473361891 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.258166100305746 Change is -0.000000005794042 Root 2 : 6.585600887749315 Change is -0.000000230197626 Root 3 : 9.161745940227593 Change is -0.000000032686400 Root 4 : 10.590014840959860 Change is -0.000007657010192 Root 5 : 11.061534183091140 Change is -0.000000013402242 Root 6 : 12.522750655803260 Change is -0.000015874762933 Root 7 : 13.674221395340750 Change is -0.000014744628697 Root 8 : 14.405558246834250 Change is 0.000000000000012 Root 9 : 14.405558246836790 Change is -0.000000000000012 Root 10 : 15.413350452356070 Change is -0.000000406769371 Iteration 4 Dimension 26 NMult 24 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 0.003291353579589 Root 9 not converged, maximum delta is 0.003291353579647 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.258166100305725 Change is 0.000000000000021 Root 2 : 6.585600887749315 Change is 0.000000000000000 Root 3 : 9.161745940227606 Change is 0.000000000000012 Root 4 : 10.590014840959910 Change is 0.000000000000042 Root 5 : 11.061534183091120 Change is -0.000000000000018 Root 6 : 12.522750655803240 Change is -0.000000000000024 Root 7 : 13.674221395340780 Change is 0.000000000000030 Root 8 : 14.405558120745860 Change is -0.000000126088389 Root 9 : 14.405558120748390 Change is -0.000000126088401 Root 10 : 15.413350452355980 Change is -0.000000000000085 Convergence on energies, max DE= 1.26D-07. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.5440 20.6482 3.3315 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8529 0.7275 0.2232 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0982 0.0096 0.0266 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1985 0.0394 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 -0.6494 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 -0.6944 -0.6944 0.2786 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3131 0.0000 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 0.2335 0.2335 3.9185 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 -0.4461 0.4461 0.2974 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1693 -0.1693 -0.1129 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.2582 eV -380.53 nm f=-0.0000 =2.000 1A -> 2A -0.70286 1B -> 2B 0.70286 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00221787158 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5856 eV 188.27 nm f=3.3315 =0.000 1A -> 2A 0.66847 1A -> 4A -0.22429 1B -> 2B 0.66847 1B -> 4B -0.22429 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.1617 eV 135.33 nm f=0.0000 =2.000 1A -> 3A -0.70487 1B -> 3B 0.70487 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5900 eV 117.08 nm f=0.0000 =2.000 1A -> 4A 0.70177 1B -> 4B -0.70177 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.0615 eV 112.09 nm f=0.0000 =0.000 1A -> 3A 0.70639 1B -> 3B 0.70639 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5228 eV 99.01 nm f=0.2232 =0.000 1A -> 2A 0.22046 1A -> 4A 0.66966 1B -> 2B 0.22046 1B -> 4B 0.66966 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.6742 eV 90.67 nm f=0.0000 =2.000 1A -> 5A 0.70569 1B -> 5B -0.70569 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4056 eV 86.07 nm f=0.0000 =2.000 1A -> 6A 0.33858 1A -> 7A 0.62036 1B -> 6B -0.62036 1B -> 7B -0.33857 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4056 eV 86.07 nm f=0.0000 =2.000 1A -> 6A -0.62036 1A -> 7A 0.33858 1B -> 6B -0.33857 1B -> 7B 0.62036 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.4134 eV 80.44 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 Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 2.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 61 6.708528 Leave Link 108 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.550000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.550000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579 Leave Link 202 at Wed Jan 20 17:05:42 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 0.1490640024 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 Wed Jan 20 17:05:42 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= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.937586603710148 Leave Link 401 at Wed Jan 20 17:05:43 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=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 Wed Jan 20 17:05:44 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 0.12361576D+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 Wed Jan 20 17:05:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.295483863436720 Root 2 : 6.589685182751558 Root 3 : 9.127393794777538 Root 4 : 10.580363633874700 Root 5 : 11.017885696449220 Root 6 : 12.528464238746470 Root 7 : 13.757034854471830 Root 8 : 14.410415783200490 Root 9 : 14.410415783202900 Root 10 : 15.494332567917960 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001246304644428 Root 5 has converged. Root 6 not converged, maximum delta is 0.003216208278488 Root 7 not converged, maximum delta is 0.002897937130887 Root 8 not converged, maximum delta is 0.008104565177471 Root 9 not converged, maximum delta is 0.008104565177506 Root 10 not converged, maximum delta is 0.003033881193057 Excitation Energies [eV] at current iteration: Root 1 : -3.295510853832571 Change is -0.000026990395851 Root 2 : 6.589551060056751 Change is -0.000134122694807 Root 3 : 9.127324233243446 Change is -0.000069561534091 Root 4 : 10.580188086278330 Change is -0.000175547596373 Root 5 : 11.017776470965980 Change is -0.000109225483245 Root 6 : 12.528076978077140 Change is -0.000387260669327 Root 7 : 13.756367197654590 Change is -0.000667656817235 Root 8 : 14.410321126719220 Change is -0.000094656481267 Root 9 : 14.410321126721710 Change is -0.000094656481194 Root 10 : 15.493785496769250 Change is -0.000547071148715 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.004687817589474 Root 9 not converged, maximum delta is 0.004687817589496 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.295510855233293 Change is -0.000000001400722 Root 2 : 6.589550752379186 Change is -0.000000307677565 Root 3 : 9.127324189633134 Change is -0.000000043610313 Root 4 : 10.580183458975180 Change is -0.000004627303145 Root 5 : 11.017776459986380 Change is -0.000000010979591 Root 6 : 12.528063008352580 Change is -0.000013969724564 Root 7 : 13.756356593219960 Change is -0.000010604434632 Root 8 : 14.410321012658220 Change is -0.000000114060994 Root 9 : 14.410321012660670 Change is -0.000000114061036 Root 10 : 15.493785094680720 Change is -0.000000402088525 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.6002 21.1615 3.4163 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.8834 0.7804 0.2395 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0936 0.0088 0.0241 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1989 0.0396 0.0573 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.6279 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 -0.6932 -0.6932 0.2712 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3341 0.0000 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 0.2270 0.2270 3.9884 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 -0.4306 0.4306 0.2871 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1757 -0.1757 -0.1171 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.2955 eV -376.22 nm f=-0.0000 =2.000 1A -> 2A -0.70288 1B -> 2B 0.70288 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00218035637 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5896 eV 188.15 nm f=3.4163 =0.000 1A -> 2A 0.66773 1A -> 4A -0.22623 1B -> 2B 0.66773 1B -> 4B -0.22623 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.1273 eV 135.84 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 10.5802 eV 117.19 nm f=0.0000 =2.000 1A -> 4A 0.70182 1B -> 4B -0.70182 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 11.0178 eV 112.53 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 12.5281 eV 98.97 nm f=0.2395 =0.000 1A -> 2A 0.22217 1A -> 4A 0.66894 1B -> 2B 0.22217 1B -> 4B 0.66894 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.7564 eV 90.13 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 14.4103 eV 86.04 nm f=0.0000 =2.000 1A -> 6A 0.69820 1A -> 7A 0.10949 1B -> 6B -0.69820 1B -> 7B -0.10949 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4103 eV 86.04 nm f=0.0000 =2.000 1A -> 6A 0.10949 1A -> 7A -0.69820 1B -> 6B -0.10949 1B -> 7B 0.69820 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.4938 eV 80.02 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 Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 2.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 62 6.803014 Leave Link 108 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.600000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.600000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 77.3850463 77.3850463 Leave Link 202 at Wed Jan 20 17:05:48 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 0.1469936691 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 Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.936883298128301 Leave Link 401 at Wed Jan 20 17:05:49 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=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 Wed Jan 20 17:05:50 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 Wed Jan 20 17:05:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -3.331127884584550 Root 2 : 6.594064591405736 Root 3 : 9.096398205628645 Root 4 : 10.571806010114450 Root 5 : 10.977232537531160 Root 6 : 12.536020305384990 Root 7 : 13.832468623568140 Root 8 : 14.413709394323540 Root 9 : 14.413709394324600 Root 10 : 15.568136735436730 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002704260772032 Root 7 not converged, maximum delta is 0.002591997262995 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002688297814669 Excitation Energies [eV] at current iteration: Root 1 : -3.331159078025047 Change is -0.000031193440496 Root 2 : 6.593926359802140 Change is -0.000138231603597 Root 3 : 9.096331131529992 Change is -0.000067074098653 Root 4 : 10.571667296620410 Change is -0.000138713494037 Root 5 : 10.977129299601160 Change is -0.000103237930001 Root 6 : 12.535698831884940 Change is -0.000321473500051 Root 7 : 13.831878154582300 Change is -0.000590468985837 Root 8 : 14.413633192616880 Change is -0.000076201706662 Root 9 : 14.413633192617960 Change is -0.000076201706632 Root 10 : 15.567661805004750 Change is -0.000474930431988 Iteration 3 Dimension 23 NMult 20 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.010244201818873 Root 9 not converged, maximum delta is 0.010244201818873 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.331159078025125 Change is -0.000000000000079 Root 2 : 6.593925956073802 Change is -0.000000403728338 Root 3 : 9.096331077939434 Change is -0.000000053590558 Root 4 : 10.571667296620360 Change is -0.000000000000048 Root 5 : 10.977129290557020 Change is -0.000000009044142 Root 6 : 12.535687207576210 Change is -0.000011624308737 Root 7 : 13.831870346417440 Change is -0.000007808164868 Root 8 : 14.413633192616850 Change is -0.000000000000036 Root 9 : 14.413633192617920 Change is -0.000000000000048 Root 10 : 15.567661414076510 Change is -0.000000390928231 Iteration 4 Dimension 25 NMult 23 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.004755456080357 Root 9 not converged, maximum delta is 0.004755456080346 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.331159078025077 Change is 0.000000000000048 Root 2 : 6.593925956073783 Change is -0.000000000000018 Root 3 : 9.096331077939421 Change is -0.000000000000012 Root 4 : 10.571667296620370 Change is 0.000000000000012 Root 5 : 10.977129290556970 Change is -0.000000000000048 Root 6 : 12.535687207576250 Change is 0.000000000000042 Root 7 : 13.831870346417500 Change is 0.000000000000060 Root 8 : 14.413633114578130 Change is -0.000000078038710 Root 9 : 14.413633114579240 Change is -0.000000078038680 Root 10 : 15.567661414076540 Change is 0.000000000000024 Convergence on energies, max DE= 7.80D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.6559 21.6779 3.5020 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9154 0.8380 0.2574 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0891 0.0079 0.0219 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1988 0.0395 0.0572 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.6063 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 -0.6925 -0.6925 0.2607 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3526 0.0000 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 0.2201 0.2201 4.0578 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 -0.4149 0.4149 0.2766 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1820 -0.1820 -0.1213 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.3312 eV -372.20 nm f=-0.0000 =2.000 1A -> 2A -0.70290 1B -> 2B 0.70290 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00214437936 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5939 eV 188.03 nm f=3.5020 =0.000 1A -> 2A 0.66698 1A -> 4A -0.22819 1B -> 2B 0.66698 1B -> 4B -0.22819 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0963 eV 136.30 nm f=0.0000 =2.000 1A -> 3A -0.70521 1B -> 3B 0.70521 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5717 eV 117.28 nm f=0.0000 =2.000 1A -> 4A 0.70187 1B -> 4B -0.70187 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.9771 eV 112.95 nm f=0.0000 =0.000 1A -> 3A 0.70650 1B -> 3B 0.70650 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5357 eV 98.90 nm f=0.2574 =0.000 1A -> 2A 0.22391 1A -> 4A 0.66820 1B -> 2B 0.22391 1B -> 4B 0.66820 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.8319 eV 89.64 nm f=0.0000 =2.000 1A -> 5A 0.70600 1B -> 5B -0.70600 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4136 eV 86.02 nm f=0.0000 =2.000 1A -> 6A 0.57029 1A -> 7A -0.41742 1B -> 6B -0.65660 1B -> 7B 0.26143 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4136 eV 86.02 nm f=0.0000 =2.000 1A -> 6A 0.41742 1A -> 7A 0.57029 1B -> 6B -0.26143 1B -> 7B -0.65660 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.5677 eV 79.64 nm f=0.0000 =0.000 1A -> 5A 0.70657 1B -> 5B 0.70657 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 63 6.897500 Leave Link 108 at Wed Jan 20 17:05:54 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 3.650000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.650000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296 Leave Link 202 at Wed Jan 20 17:05:54 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 0.1449800571 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 Wed Jan 20 17:05:54 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= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.936225538976890 Leave Link 401 at Wed Jan 20 17:05:54 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=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 Wed Jan 20 17:05:56 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 Wed Jan 20 17:05:56 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -3.365171637386633 Root 2 : 6.598803801605846 Root 3 : 9.068713928353031 Root 4 : 10.564439503919530 Root 5 : 10.939714768977770 Root 6 : 12.545777456974680 Root 7 : 13.901109464067770 Root 8 : 14.415706422396320 Root 9 : 14.415706422402580 Root 10 : 15.635085060612500 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.002173840528344 Root 7 not converged, maximum delta is 0.002269514160963 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.002331048303307 Excitation Energies [eV] at current iteration: Root 1 : -3.365208199735483 Change is -0.000036562348850 Root 2 : 6.598661329567156 Change is -0.000142472038690 Root 3 : 9.068648335894581 Change is -0.000065592458449 Root 4 : 10.564323506809020 Change is -0.000115997110514 Root 5 : 10.939616264352090 Change is -0.000098504625686 Root 6 : 12.545514941417280 Change is -0.000262515557411 Root 7 : 13.900596277263300 Change is -0.000513186804463 Root 8 : 14.415632319266920 Change is -0.000074103129400 Root 9 : 14.415632319273150 Change is -0.000074103129430 Root 10 : 15.634681437342040 Change is -0.000403623270463 Iteration 3 Dimension 23 NMult 20 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.003300551490922 Root 9 not converged, maximum delta is 0.003300551490922 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.365208199735501 Change is -0.000000000000018 Root 2 : 6.598660810387817 Change is -0.000000519179338 Root 3 : 9.068648273835420 Change is -0.000000062059162 Root 4 : 10.564323506809000 Change is -0.000000000000018 Root 5 : 10.939616256484500 Change is -0.000000007867593 Root 6 : 12.545506009169450 Change is -0.000008932247827 Root 7 : 13.900590525436330 Change is -0.000005751826975 Root 8 : 14.415632319266930 Change is 0.000000000000006 Root 9 : 14.415632319273170 Change is 0.000000000000018 Root 10 : 15.634681070964450 Change is -0.000000366377593 Convergence on energies, max DE= 8.93D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.7114 22.1970 3.5885 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9491 0.9007 0.2769 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0847 0.0072 0.0197 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1984 0.0393 0.0569 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.5845 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 -0.6921 -0.6921 0.2474 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3682 0.0000 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 0.2130 0.2130 4.1268 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 -0.3992 0.3992 0.2662 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1883 -0.1883 -0.1255 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.3652 eV -368.43 nm f=-0.0000 =2.000 1A -> 2A -0.70292 1B -> 2B 0.70292 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00211040135 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.5987 eV 187.89 nm f=3.5885 =0.000 1A -> 2A 0.66623 1A -> 4A -0.23018 1B -> 2B 0.66623 1B -> 4B -0.23018 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0686 eV 136.72 nm f=0.0000 =2.000 1A -> 3A -0.70533 1B -> 3B 0.70533 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5643 eV 117.36 nm f=0.0000 =2.000 1A -> 4A 0.70191 1B -> 4B -0.70191 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.9396 eV 113.34 nm f=0.0000 =0.000 1A -> 3A 0.70654 1B -> 3B 0.70654 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5455 eV 98.83 nm f=0.2769 =0.000 1A -> 2A 0.22569 1A -> 4A 0.66745 1B -> 2B 0.22569 1B -> 4B 0.66745 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9006 eV 89.19 nm f=0.0000 =2.000 1A -> 5A 0.70611 1B -> 5B -0.70611 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4156 eV 86.01 nm f=0.0000 =2.000 1A -> 6A 0.51924 1A -> 7A 0.47944 1B -> 6B -0.51924 1B -> 7B -0.47944 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4156 eV 86.01 nm f=0.0000 =2.000 1A -> 6A -0.47944 1A -> 7A 0.51924 1B -> 6B 0.47944 1B -> 7B -0.51924 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.6347 eV 79.30 nm f=0.0000 =0.000 1A -> 5A 0.70662 1B -> 5B 0.70662 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 64 6.991987 Leave Link 108 at Wed Jan 20 17:05:59 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 3.700000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.700000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 73.2585976 73.2585976 Leave Link 202 at Wed Jan 20 17:05:59 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 0.1430208672 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 Wed Jan 20 17:05:59 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 Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.935610280538435 Leave Link 401 at Wed Jan 20 17:06:00 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=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 Wed Jan 20 17:06:01 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 Wed Jan 20 17:06:01 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -3.397702769684070 Root 2 : 6.603844633469273 Root 3 : 9.044198794128702 Root 4 : 10.558073749382010 Root 5 : 10.905322905554790 Root 6 : 12.557580658476950 Root 7 : 13.962963928366440 Root 8 : 14.416542121237220 Root 9 : 14.416542121239270 Root 10 : 15.695091002929870 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001636932596950 Root 7 not converged, maximum delta is 0.001937461700199 Root 8 not converged, maximum delta is 0.005382595914776 Root 9 not converged, maximum delta is 0.005382595914763 Root 10 not converged, maximum delta is 0.001973567743690 Excitation Energies [eV] at current iteration: Root 1 : -3.397745298790096 Change is -0.000042529106026 Root 2 : 6.603698099464656 Change is -0.000146534004618 Root 3 : 9.044147796754341 Change is -0.000050997374361 Root 4 : 10.557981482448420 Change is -0.000092266933594 Root 5 : 10.905228092977260 Change is -0.000094812577526 Root 6 : 12.557368602692820 Change is -0.000212055784127 Root 7 : 13.962523971757190 Change is -0.000439956609254 Root 8 : 14.416456837519950 Change is -0.000085283717273 Root 9 : 14.416456837521950 Change is -0.000085283717327 Root 10 : 15.694754975097520 Change is -0.000336027832345 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.011860548358360 Root 9 not converged, maximum delta is 0.011860548358368 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.397745298790090 Change is 0.000000000000006 Root 2 : 6.603697451093262 Change is -0.000000648371393 Root 3 : 9.044147683151845 Change is -0.000000113602498 Root 4 : 10.557981482448420 Change is 0.000000000000006 Root 5 : 10.905228085709100 Change is -0.000000007268158 Root 6 : 12.557362536196430 Change is -0.000006066496390 Root 7 : 13.962519910059820 Change is -0.000004061697373 Root 8 : 14.416456761091370 Change is -0.000000076428576 Root 9 : 14.416456761093390 Change is -0.000000076428552 Root 10 : 15.694754647763810 Change is -0.000000327333707 Iteration 4 Dimension 27 NMult 25 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.397745298790099 Change is -0.000000000000009 Root 2 : 6.603697451093195 Change is -0.000000000000066 Root 3 : 9.044147683151850 Change is 0.000000000000006 Root 4 : 10.557981482448400 Change is -0.000000000000024 Root 5 : 10.905228085709140 Change is 0.000000000000036 Root 6 : 12.557362536196450 Change is 0.000000000000018 Root 7 : 13.962519910059790 Change is -0.000000000000030 Root 8 : 14.416456760941800 Change is -0.000000000149573 Root 9 : 14.416456760943850 Change is -0.000000000149543 Root 10 : 15.694754647763770 Change is -0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-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 4.7664 22.7188 3.6756 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.9845 0.9693 0.2982 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0804 0.0065 0.0178 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1974 0.0390 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 -0.5625 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 -0.6922 -0.6922 0.2318 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3805 0.0000 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 0.2056 0.2056 4.1951 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 -0.3835 0.3835 0.2556 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1944 -0.1944 -0.1296 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.3977 eV -364.90 nm f=-0.0000 =2.000 1A -> 2A -0.70293 1B -> 2B 0.70293 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00207864733 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6037 eV 187.75 nm f=3.6756 =0.000 1A -> 2A 0.66547 1A -> 4A -0.23220 1B -> 2B 0.66547 1B -> 4B -0.23220 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0441 eV 137.09 nm f=0.0000 =2.000 1A -> 3A -0.70542 1B -> 3B 0.70542 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5580 eV 117.43 nm f=0.0000 =2.000 1A -> 4A 0.70194 1B -> 4B -0.70194 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.9052 eV 113.69 nm f=0.0000 =0.000 1A -> 3A 0.70658 1B -> 3B 0.70658 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5574 eV 98.73 nm f=0.2982 =0.000 1A -> 2A 0.22752 1A -> 4A 0.66669 1B -> 2B 0.22752 1B -> 4B 0.66669 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 13.9625 eV 88.80 nm f=0.0000 =2.000 1A -> 5A 0.70620 1B -> 5B -0.70620 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4165 eV 86.00 nm f=0.0000 =2.000 1A -> 6A 0.37032 1A -> 7A 0.60194 1B -> 6B -0.48720 1B -> 7B -0.51196 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4165 eV 86.00 nm f=0.0000 =2.000 1A -> 6A 0.60194 1A -> 7A -0.37032 1B -> 6B -0.51196 1B -> 7B 0.48720 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.6948 eV 79.00 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 Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 65 7.086473 Leave Link 108 at Wed Jan 20 17:06:04 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 3.750000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.750000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 71.3180587 71.3180587 Leave Link 202 at Wed Jan 20 17:06:04 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 0.1411139223 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 Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.935033998650008 Leave Link 401 at Wed Jan 20 17:06:05 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=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 Wed Jan 20 17:06:06 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 Wed Jan 20 17:06:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.428799484433302 Root 2 : 6.609138019590168 Root 3 : 9.022751596183198 Root 4 : 10.552517188235770 Root 5 : 10.874020399144250 Root 6 : 12.571227742900280 Root 7 : 14.018171356135440 Root 8 : 14.416332203122280 Root 9 : 14.416332203123020 Root 10 : 15.748235916448910 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001108067927515 Root 7 not converged, maximum delta is 0.001623777648042 Root 8 not converged, maximum delta is 0.007855642061744 Root 9 not converged, maximum delta is 0.007855642061746 Root 10 not converged, maximum delta is 0.001624943170005 Excitation Energies [eV] at current iteration: Root 1 : -3.428848144275504 Change is -0.000048659842202 Root 2 : 6.608987893630071 Change is -0.000150125960097 Root 3 : 9.022694615679908 Change is -0.000056980503289 Root 4 : 10.552434401991490 Change is -0.000082786244280 Root 5 : 10.873928430966610 Change is -0.000091968177637 Root 6 : 12.571056115446020 Change is -0.000171627454261 Root 7 : 14.017799937249690 Change is -0.000371418885753 Root 8 : 14.416243082851260 Change is -0.000089120271023 Root 9 : 14.416243082852060 Change is -0.000089120270969 Root 10 : 15.747961601436350 Change is -0.000274315012559 Iteration 3 Dimension 25 NMult 20 NNew 5 CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.024135149578045 Root 9 not converged, maximum delta is 0.024135149578049 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.428848144275543 Change is -0.000000000000039 Root 2 : 6.608987122933286 Change is -0.000000770696785 Root 3 : 9.022694520207338 Change is -0.000000095472570 Root 4 : 10.552434401991530 Change is 0.000000000000042 Root 5 : 10.873928424040010 Change is -0.000000006926602 Root 6 : 12.571052783953530 Change is -0.000003331492491 Root 7 : 14.017797023512990 Change is -0.000002913736701 Root 8 : 14.416243020093210 Change is -0.000000062758051 Root 9 : 14.416243020094040 Change is -0.000000062758014 Root 10 : 15.747961324311530 Change is -0.000000277124820 Iteration 4 Dimension 27 NMult 25 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.428848144275555 Change is -0.000000000000012 Root 2 : 6.608987122933298 Change is 0.000000000000012 Root 3 : 9.022694520207313 Change is -0.000000000000024 Root 4 : 10.552434401991490 Change is -0.000000000000042 Root 5 : 10.873928424039920 Change is -0.000000000000085 Root 6 : 12.571052783953510 Change is -0.000000000000018 Root 7 : 14.017797023513020 Change is 0.000000000000036 Root 8 : 14.416243019910570 Change is -0.000000000182642 Root 9 : 14.416243019911310 Change is -0.000000000182732 Root 10 : 15.747961324311450 Change is -0.000000000000079 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.8211 23.2430 3.7634 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0219 1.0443 0.3216 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0763 0.0058 0.0160 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1960 0.0384 0.0555 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.5404 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 -0.6925 -0.6925 0.2140 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3892 0.0000 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 0.1981 0.1981 4.2628 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 -0.3676 0.3676 0.2451 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2003 -0.2003 -0.1336 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.4288 eV -361.59 nm f=-0.0000 =2.000 1A -> 2A -0.70294 1B -> 2B 0.70294 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00204913650 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6090 eV 187.60 nm f=3.7634 =0.000 1A -> 2A 0.66469 1A -> 4A -0.23426 1B -> 2B 0.66469 1B -> 4B -0.23426 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0227 eV 137.41 nm f=0.0000 =2.000 1A -> 3A -0.70550 1B -> 3B 0.70550 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5524 eV 117.49 nm f=0.0000 =2.000 1A -> 4A 0.70197 1B -> 4B -0.70197 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8739 eV 114.02 nm f=0.0000 =0.000 1A -> 3A 0.70662 1B -> 3B 0.70662 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5711 eV 98.63 nm f=0.3216 =0.000 1A -> 2A 0.22939 1A -> 4A 0.66591 1B -> 2B 0.22939 1B -> 4B 0.66591 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.0178 eV 88.45 nm f=0.0000 =2.000 1A -> 5A 0.70627 1B -> 5B -0.70627 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4162 eV 86.00 nm f=0.0000 =2.000 1A -> 6A -0.37896 1A -> 7A 0.59654 1B -> 6B -0.59653 1B -> 7B 0.37897 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4162 eV 86.00 nm f=0.0000 =2.000 1A -> 6A 0.59654 1A -> 7A 0.37896 1B -> 6B -0.37897 1B -> 7B -0.59653 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7480 eV 78.73 nm f=0.0000 =0.000 1A -> 5A 0.70670 1B -> 5B 0.70670 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 66 7.180959 Leave Link 108 at Wed Jan 20 17:06:09 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 3.800000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.800000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 69.4536150 69.4536150 Leave Link 202 at Wed Jan 20 17:06:09 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 0.1392571602 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 Wed Jan 20 17:06:09 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= 1.79D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.934493694549223 Leave Link 401 at Wed Jan 20 17:06:10 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=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 Wed Jan 20 17:06:11 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 0.12340666D+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 Wed Jan 20 17:06:11 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : -3.458558534278061 Root 2 : 6.614644543250740 Root 3 : 9.004214158108502 Root 4 : 10.547529747361690 Root 5 : 10.845749916342580 Root 6 : 12.586466209072900 Root 7 : 14.066981414247080 Root 8 : 14.415203319305890 Root 9 : 14.415203319307980 Root 10 : 15.794740501762160 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001313004530000 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001327265601325 Excitation Energies [eV] at current iteration: Root 1 : -3.458586845420264 Change is -0.000028311142203 Root 2 : 6.614491514284282 Change is -0.000153028966457 Root 3 : 9.004149381175287 Change is -0.000064776933214 Root 4 : 10.547441309165940 Change is -0.000088438195746 Root 5 : 10.845660116965700 Change is -0.000089799376885 Root 6 : 12.586323894551810 Change is -0.000142314521090 Root 7 : 14.066670631615670 Change is -0.000310782631414 Root 8 : 14.415123289494320 Change is -0.000080029811566 Root 9 : 14.415123289496430 Change is -0.000080029811548 Root 10 : 15.794520479544150 Change is -0.000220022218013 Iteration 3 Dimension 22 NMult 20 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002545449565868 Root 9 not converged, maximum delta is 0.002545449565868 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.458586845420240 Change is 0.000000000000024 Root 2 : 6.614491514284282 Change is 0.000000000000000 Root 3 : 9.004149314826483 Change is -0.000000066348804 Root 4 : 10.547441309165940 Change is 0.000000000000000 Root 5 : 10.845660110539830 Change is -0.000000006425865 Root 6 : 12.586323894551800 Change is -0.000000000000012 Root 7 : 14.066668540081910 Change is -0.000002091533757 Root 8 : 14.415123289494340 Change is 0.000000000000012 Root 9 : 14.415123289496440 Change is 0.000000000000006 Root 10 : 15.794520257792200 Change is -0.000000221751951 Convergence on energies, max DE= 2.09D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.8758 23.7734 3.8525 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.0622 1.1282 0.3479 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0723 0.0052 0.0143 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 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 0.0542 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.5191 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 -0.6931 -0.6931 0.1944 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3921 0.0000 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 0.1906 0.1906 4.3299 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 -0.3525 0.3525 0.2350 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2059 -0.2059 -0.1373 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.4586 eV -358.48 nm f=-0.0000 =2.000 1A -> 2A -0.70295 1B -> 2B 0.70295 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00202173697 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6145 eV 187.44 nm f=3.8525 =0.000 1A -> 2A 0.66393 1A -> 4A -0.23635 1B -> 2B 0.66393 1B -> 4B -0.23635 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 9.0041 eV 137.70 nm f=0.0000 =2.000 1A -> 3A -0.70556 1B -> 3B 0.70556 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5474 eV 117.55 nm f=0.0000 =2.000 1A -> 4A 0.70199 1B -> 4B -0.70199 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8457 eV 114.32 nm f=0.0000 =0.000 1A -> 3A 0.70665 1B -> 3B 0.70665 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.5863 eV 98.51 nm f=0.3479 =0.000 1A -> 2A 0.23137 1A -> 4A 0.66514 1B -> 2B 0.23137 1B -> 4B 0.66514 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.0667 eV 88.14 nm f=0.0000 =2.000 1A -> 5A 0.70633 1B -> 5B -0.70633 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4151 eV 86.01 nm f=0.0000 =2.000 1A -> 7A 0.70321 1B -> 7B -0.70321 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4151 eV 86.01 nm f=0.0000 =2.000 1A -> 6A 0.70321 1B -> 6B -0.70321 Excited state symmetry could not be determined. Excited State 10: 1.000-?Sym 15.7945 eV 78.50 nm f=0.0000 =0.000 1A -> 5A 0.70673 1B -> 5B 0.70673 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 67 7.275446 Leave Link 108 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.850000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.850000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392 Leave Link 202 at Wed Jan 20 17:06:13 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 0.1374486256 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 Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.933987606181922 Leave Link 401 at Wed Jan 20 17:06:14 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=-0.873848509080468 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 Wed Jan 20 17:06:15 2021, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 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 Wed Jan 20 17:06:15 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.486995938194425 Root 2 : 6.620343377631754 Root 3 : 8.988444567593083 Root 4 : 10.542842843993310 Root 5 : 10.820439500297860 Root 6 : 12.602998910229240 Root 7 : 14.109727908740300 Root 8 : 14.413292704505970 Root 9 : 14.413292704511730 Root 10 : 15.834937642928310 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001021446955101 Root 3 has converged. Root 4 not converged, maximum delta is 0.001848469717361 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.001153478481715 Root 8 not converged, maximum delta is 0.001024890375822 Root 9 not converged, maximum delta is 0.001024890375894 Root 10 not converged, maximum delta is 0.001232906979194 Excitation Energies [eV] at current iteration: Root 1 : -3.487025171460312 Change is -0.000029233265887 Root 2 : 6.620179491676784 Change is -0.000163885954969 Root 3 : 8.988371614023777 Change is -0.000072953569306 Root 4 : 10.542734817770980 Change is -0.000108026222325 Root 5 : 10.820351345616610 Change is -0.000088154681253 Root 6 : 12.602871063639300 Change is -0.000127846589937 Root 7 : 14.109469093170320 Change is -0.000258815569980 Root 8 : 14.413223344260790 Change is -0.000069360245179 Root 9 : 14.413223344266560 Change is -0.000069360245167 Root 10 : 15.834763614802810 Change is -0.000174028125497 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001120657894384 Root 9 not converged, maximum delta is 0.001120657894433 No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : -3.487025171660201 Change is -0.000000000199889 Root 2 : 6.620178279635612 Change is -0.000001212041172 Root 3 : 8.988371579164635 Change is -0.000000034859141 Root 4 : 10.542726374749390 Change is -0.000008443021587 Root 5 : 10.820351340371600 Change is -0.000000005245007 Root 6 : 12.602870687753760 Change is -0.000000375885542 Root 7 : 14.109467602124460 Change is -0.000001491045860 Root 8 : 14.413223306848950 Change is -0.000000037411843 Root 9 : 14.413223306854710 Change is -0.000000037411849 Root 10 : 15.513302884671470 Iteration 4 Dimension 27 NMult 26 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001681359722663 Root 9 not converged, maximum delta is 0.001681359722663 Root 10 not converged, maximum delta is 0.038697706778483 Excitation Energies [eV] at current iteration: Root 1 : -3.487025171802599 Change is -0.000000000142398 Root 2 : 6.620178279635557 Change is -0.000000000000054 Root 3 : 8.988371579164610 Change is -0.000000000000024 Root 4 : 10.542726335409090 Change is -0.000000039340301 Root 5 : 10.820351340371650 Change is 0.000000000000048 Root 6 : 12.602870687753770 Change is 0.000000000000012 Root 7 : 14.109467602124420 Change is -0.000000000000036 Root 8 : 14.413223306848930 Change is -0.000000000000024 Root 9 : 14.413223306854720 Change is 0.000000000000012 Root 10 : 15.321184565432650 Change is -0.192118319238818 Iteration 5 Dimension 28 NMult 27 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001350969745833 Excitation Energies [eV] at current iteration: Root 1 : -3.487025171825484 Change is -0.000000000022885 Root 2 : 6.620178279635564 Change is 0.000000000000006 Root 3 : 8.988371579164580 Change is -0.000000000000030 Root 4 : 10.542726332187990 Change is -0.000000003221102 Root 5 : 10.820351340371590 Change is -0.000000000000054 Root 6 : 12.602870687753780 Change is 0.000000000000006 Root 7 : 14.109467602124370 Change is -0.000000000000054 Root 8 : 14.413223306848890 Change is -0.000000000000036 Root 9 : 14.413223306854660 Change is -0.000000000000060 Root 10 : 15.321069270635940 Change is -0.000115294796717 Iteration 6 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.487025171836855 Change is -0.000000000011371 Root 2 : 6.620178279635648 Change is 0.000000000000085 Root 3 : 8.988371579164617 Change is 0.000000000000036 Root 4 : 10.542726330749010 Change is -0.000000001438978 Root 5 : 10.820351340371620 Change is 0.000000000000024 Root 6 : 12.602870687753780 Change is 0.000000000000000 Root 7 : 14.109467602124450 Change is 0.000000000000085 Root 8 : 14.413223306848960 Change is 0.000000000000066 Root 9 : 14.413223306854730 Change is 0.000000000000066 Root 10 : 15.321067493987330 Change is -0.000001776648607 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 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 4.9293 24.2983 3.9410 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1033 1.2172 0.3758 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0681 0.0046 0.0127 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1917 0.0367 0.0529 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.4957 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 -0.6940 -0.6940 0.1731 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3945 0.0000 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 -0.3359 0.3359 0.2239 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2115 -0.2115 -0.1410 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.4870 eV -355.56 nm f=-0.0000 =2.000 1A -> 2A -0.70295 1B -> 2B 0.70295 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00199621060 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6202 eV 187.28 nm f=3.9410 =0.000 1A -> 2A 0.66312 1A -> 4A -0.23850 1B -> 2B 0.66312 1B -> 4B -0.23850 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9884 eV 137.94 nm f=0.0000 =2.000 1A -> 3A -0.70562 1B -> 3B 0.70562 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5427 eV 117.60 nm f=0.0000 =2.000 1A -> 4A 0.70203 1B -> 4B -0.70203 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.8204 eV 114.58 nm f=0.0000 =0.000 1A -> 3A 0.70668 1B -> 3B 0.70668 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6029 eV 98.38 nm f=0.3758 =0.000 1A -> 2A 0.23335 1A -> 4A 0.66431 1B -> 2B 0.23335 1B -> 4B 0.66431 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1095 eV 87.87 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 14.4132 eV 86.02 nm f=0.0000 =2.000 1A -> 6A 0.50918 1A -> 7A 0.49011 1B -> 6B -0.49010 1B -> 7B -0.50919 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4132 eV 86.02 nm f=0.0000 =2.000 1A -> 6A 0.49011 1A -> 7A -0.50918 1B -> 6B 0.50919 1B -> 7B -0.49010 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 15.3211 eV 80.92 nm f=0.0000 =2.000 1A -> 10A 0.70639 1B -> 10B -0.70639 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 68 7.369932 Leave Link 108 at Wed Jan 20 17:06:18 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 3.900000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.900000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543 Leave Link 202 at Wed Jan 20 17:06:18 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 0.1356864637 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 Wed Jan 20 17:06:18 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= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:06:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.933512999185753 Leave Link 401 at Wed Jan 20 17:06:19 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=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 Wed Jan 20 17:06:20 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 0.12344994D+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 Wed Jan 20 17:06:20 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.514193892808246 Root 2 : 6.626183128235954 Root 3 : 8.975359450942365 Root 4 : 10.538074895847250 Root 5 : 10.798107894718740 Root 6 : 12.620474765055600 Root 7 : 14.146810059863150 Root 8 : 14.410728904998230 Root 9 : 14.410728905001110 Root 10 : 15.213394263812460 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.002553180785867 Root 6 has converged. Root 7 not converged, maximum delta is 0.001062631885117 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.001280112692354 Excitation Energies [eV] at current iteration: Root 1 : -3.514223608443401 Change is -0.000029715635154 Root 2 : 6.626027073838359 Change is -0.000156054397596 Root 3 : 8.975222392210149 Change is -0.000137058732217 Root 4 : 10.538027834219160 Change is -0.000047061628093 Root 5 : 10.797926340264830 Change is -0.000181554453907 Root 6 : 12.620354732458020 Change is -0.000120032597581 Root 7 : 14.146594427338370 Change is -0.000215632524776 Root 8 : 14.410660868310590 Change is -0.000068036687643 Root 9 : 14.410660868313450 Change is -0.000068036687655 Root 10 : 15.213140293442910 Change is -0.000253970369546 Iteration 3 Dimension 23 NMult 20 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.002469132244633 Root 9 not converged, maximum delta is 0.002469132244633 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.514223608806174 Change is -0.000000000362773 Root 2 : 6.626027073838310 Change is -0.000000000000048 Root 3 : 8.975222360285052 Change is -0.000000031925096 Root 4 : 10.538027768972960 Change is -0.000000065246192 Root 5 : 10.797920663696370 Change is -0.000005676568459 Root 6 : 12.620354732458040 Change is 0.000000000000018 Root 7 : 14.146593547584200 Change is -0.000000879754173 Root 8 : 14.410660868310590 Change is 0.000000000000006 Root 9 : 14.410660868313450 Change is -0.000000000000006 Root 10 : 15.213139922704390 Change is -0.000000370738520 Convergence on energies, max DE= 5.68D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 4.9832 24.8327 4.0312 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1470 1.3156 0.4068 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0643 0.0041 0.0113 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1888 0.0357 0.0512 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.4742 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 -0.6949 -0.6949 0.1503 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3916 0.0000 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 -0.3206 0.3206 0.2138 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2166 -0.2166 -0.1444 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.5142 eV -352.81 nm f=-0.0000 =2.000 1A -> 2A -0.70296 1B -> 2B 0.70296 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00197232154 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6260 eV 187.12 nm f=4.0312 =0.000 1A -> 2A 0.66233 1A -> 4A -0.24068 1B -> 2B 0.66233 1B -> 4B -0.24068 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9752 eV 138.14 nm f=0.0000 =2.000 1A -> 3A -0.70566 1B -> 3B 0.70566 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5380 eV 117.65 nm f=0.0000 =2.000 1A -> 4A 0.70206 1B -> 4B -0.70206 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.7979 eV 114.82 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 12.6204 eV 98.24 nm f=0.4068 =0.000 1A -> 2A 0.23542 1A -> 4A 0.66348 1B -> 2B 0.23542 1B -> 4B 0.66348 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1466 eV 87.64 nm f=0.0000 =2.000 1A -> 5A 0.70643 1B -> 5B -0.70643 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4107 eV 86.04 nm f=0.0000 =2.000 1A -> 6A 0.41050 1A -> 7A 0.57529 1B -> 6B -0.37457 1B -> 7B -0.59930 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4107 eV 86.04 nm f=0.0000 =2.000 1A -> 6A 0.57529 1A -> 7A -0.41050 1B -> 6B -0.59930 1B -> 7B 0.37457 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 15.2131 eV 81.50 nm f=0.0000 =2.000 1A -> 10A 0.70643 1B -> 10B -0.70643 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:06:22 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 69 7.464418 Leave Link 108 at Wed Jan 20 17:06:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 3.950000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 3.950000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143 Leave Link 202 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1339689136 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 Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.933067732266136 Leave Link 401 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=8159936. IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629 LenX= 27342629 LenY= 27337288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.871848642415969 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 Wed Jan 20 17:06:24 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 Wed Jan 20 17:06:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.540184672248843 Root 2 : 6.632174253477283 Root 3 : 8.964706483220191 Root 4 : 10.533110245833570 Root 5 : 10.778479206457440 Root 6 : 12.638533237880980 Root 7 : 14.178672684411700 Root 8 : 14.407617517579320 Root 9 : 14.407617517581180 Root 10 : 15.114276032758720 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001181614084703 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.002749688361859 Root 6 not converged, maximum delta is 0.001118937061959 Root 7 has converged. Root 8 not converged, maximum delta is 0.007979236738232 Root 9 not converged, maximum delta is 0.007979236738220 Root 10 not converged, maximum delta is 0.001199989376347 Excitation Energies [eV] at current iteration: Root 1 : -3.540242712639751 Change is -0.000058040390908 Root 2 : 6.632009859062744 Change is -0.000164394414540 Root 3 : 8.964566518977001 Change is -0.000139964243189 Root 4 : 10.533068075611280 Change is -0.000042170222290 Root 5 : 10.778287982611370 Change is -0.000191223846075 Root 6 : 12.638406353533990 Change is -0.000126884346987 Root 7 : 14.178491210824780 Change is -0.000181473586926 Root 8 : 14.407544531952590 Change is -0.000072985626731 Root 9 : 14.407544531954460 Change is -0.000072985626713 Root 10 : 15.114042555821330 Change is -0.000233476937392 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001219850710031 Root 9 not converged, maximum delta is 0.001219850710043 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.540242716377275 Change is -0.000000003737523 Root 2 : 6.632009237000536 Change is -0.000000622062208 Root 3 : 8.964566518977009 Change is 0.000000000000006 Root 4 : 10.533067995442820 Change is -0.000000080168468 Root 5 : 10.778282045569320 Change is -0.000005937042051 Root 6 : 12.638404419257600 Change is -0.000001934276392 Root 7 : 14.178491210824690 Change is -0.000000000000085 Root 8 : 14.407544484573910 Change is -0.000000047378681 Root 9 : 14.407544484575780 Change is -0.000000047378681 Root 10 : 15.114042184847900 Change is -0.000000370973426 Convergence on energies, max DE= 5.94D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 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 5.0361 25.3623 4.1209 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.1939 1.4255 0.4414 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0604 0.0037 0.0100 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1852 0.0343 0.0492 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.4511 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 -0.6961 -0.6961 0.1264 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3821 0.0000 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 -0.3043 0.3043 0.2029 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2211 -0.2211 -0.1474 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: 3.000-?Sym -3.5402 eV -350.21 nm f=-0.0000 =2.000 1A -> 2A -0.70296 1B -> 2B 0.70296 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00194995450 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6320 eV 186.95 nm f=4.1209 =0.000 1A -> 2A 0.66149 1A -> 4A -0.24293 1B -> 2B 0.66149 1B -> 4B -0.24293 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9646 eV 138.30 nm f=0.0000 =2.000 1A -> 3A -0.70569 1B -> 3B 0.70569 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5331 eV 117.71 nm f=0.0000 =2.000 1A -> 4A 0.70208 1B -> 4B -0.70208 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.7783 eV 115.03 nm f=0.0000 =0.000 1A -> 3A 0.70673 1B -> 3B 0.70673 Excited state symmetry could not be determined. Excited State 6: 1.000-?Sym 12.6384 eV 98.10 nm f=0.4414 =0.000 1A -> 2A 0.23761 1A -> 4A 0.66265 1B -> 2B 0.23761 1B -> 4B 0.66265 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.1785 eV 87.45 nm f=0.0000 =2.000 1A -> 5A 0.70646 1B -> 5B -0.70646 Excited state symmetry could not be determined. Excited State 8: 3.000-?Sym 14.4075 eV 86.06 nm f=0.0000 =2.000 1A -> 6A 0.62852 1A -> 7A 0.32316 1B -> 6B -0.38846 1B -> 7B -0.59040 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4075 eV 86.06 nm f=0.0000 =2.000 1A -> 6A 0.32316 1A -> 7A -0.62852 1B -> 6B -0.59040 1B -> 7B 0.38846 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 15.1140 eV 82.03 nm f=0.0000 =2.000 1A -> 10A 0.70647 1B -> 10B -0.70647 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 70 7.558905 Leave Link 108 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 H 2 2 H 1 4.000000( 1) --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 4.000000 --------------------------------------------------------------------- Symmetry turned off by external request. Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 62.6818875 62.6818875 Leave Link 202 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.1322943021 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 Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 69 69 69 69 69 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) Leave Link 308 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.932651722527071 Leave Link 401 at Wed Jan 20 17:06:28 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep 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 Wed Jan 20 17:06:29 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.12346533D+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 Wed Jan 20 17:06:29 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=F DoScal=F NonHer=F 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 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: Root 1 : -3.565092943264934 Root 2 : 6.638238410497040 Root 3 : 8.956382522466827 Root 4 : 10.527622923848710 Root 5 : 10.761553249447270 Root 6 : 12.656780463927130 Root 7 : 14.205789278388930 Root 8 : 14.404055737457060 Root 9 : 14.404055737460710 Root 10 : 15.023576122465030 Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001092593333807 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.002901142671812 Root 6 not converged, maximum delta is 0.001568107528617 Root 7 has converged. Root 8 not converged, maximum delta is 0.004036942816990 Root 9 not converged, maximum delta is 0.004036942817010 Root 10 not converged, maximum delta is 0.001120768867483 Excitation Energies [eV] at current iteration: Root 1 : -3.565149060584764 Change is -0.000056117319830 Root 2 : 6.638082908047440 Change is -0.000155502449600 Root 3 : 8.956273137746081 Change is -0.000109384720747 Root 4 : 10.527584984426420 Change is -0.000037939422290 Root 5 : 10.761352046409710 Change is -0.000201203037560 Root 6 : 12.656643683688960 Change is -0.000136780238163 Root 7 : 14.205625682153790 Change is -0.000163596235143 Root 8 : 14.403973103718530 Change is -0.000082633738527 Root 9 : 14.403973103722190 Change is -0.000082633738521 Root 10 : 15.023359519568590 Change is -0.000216602896441 Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.009931168828992 Root 9 not converged, maximum delta is 0.009931168828989 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : -3.565149063410106 Change is -0.000000002825341 Root 2 : 6.638082522210673 Change is -0.000000385836767 Root 3 : 8.956273137746015 Change is -0.000000000000066 Root 4 : 10.527584907097050 Change is -0.000000077329375 Root 5 : 10.761345915981150 Change is -0.000006130428555 Root 6 : 12.656640223890130 Change is -0.000003459798829 Root 7 : 14.205625682153800 Change is 0.000000000000012 Root 8 : 14.403973035367010 Change is -0.000000068351520 Root 9 : 14.403973035370560 Change is -0.000000068351629 Root 10 : 15.023359043447350 Change is -0.000000476121241 Convergence on energies, max DE= 6.13D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 5.0889 25.8974 4.2117 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.2430 1.5449 0.4791 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.0567 0.0032 0.0088 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.1811 0.0328 0.0470 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -0.4288 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 -0.6975 -0.6975 0.1014 0.0000 0.0000 0.0000 6 0.0000 0.0000 1.3689 0.0000 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 -0.2887 0.2887 0.1925 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.2251 -0.2251 -0.1501 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 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 -3.5651 eV -347.77 nm f=-0.0000 =2.000 1A -> 2A -0.70296 1B -> 2B 0.70296 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1.00192932702 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: 1.000-?Sym 6.6381 eV 186.78 nm f=4.2117 =0.000 1A -> 2A 0.66066 1A -> 4A -0.24521 1B -> 2B 0.66066 1B -> 4B -0.24521 Excited state symmetry could not be determined. Excited State 3: 3.000-?Sym 8.9563 eV 138.43 nm f=0.0000 =2.000 1A -> 3A -0.70572 1B -> 3B 0.70572 Excited state symmetry could not be determined. Excited State 4: 3.000-?Sym 10.5276 eV 117.77 nm f=0.0000 =2.000 1A -> 4A 0.70209 1B -> 4B -0.70209 Excited state symmetry could not be determined. Excited State 5: 1.000-?Sym 10.7613 eV 115.21 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 12.6566 eV 97.96 nm f=0.4791 =0.000 1A -> 2A 0.23987 1A -> 4A 0.66180 1B -> 2B 0.23987 1B -> 4B 0.66180 Excited state symmetry could not be determined. Excited State 7: 3.000-?Sym 14.2056 eV 87.28 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 14.4040 eV 86.08 nm f=0.0000 =2.000 1A -> 6A 0.57008 1A -> 7A 0.41771 1B -> 6B 0.19164 1B -> 7B -0.68025 Excited state symmetry could not be determined. Excited State 9: 3.000-?Sym 14.4040 eV 86.08 nm f=0.0000 =2.000 1A -> 6A -0.41771 1A -> 7A 0.57008 1B -> 6B 0.68025 1B -> 7B 0.19164 Excited state symmetry could not be determined. Excited State 10: 3.000-?Sym 15.0234 eV 82.53 nm f=0.0000 =2.000 1A -> 10A 0.70651 1B -> 10B -0.70651 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. Leave Link 914 at Wed Jan 20 17:06:31 2021, MaxMem= 33554432 cpu: 2.2 (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 -0.59487 2 0.5500 -1.13330 -0.65320 3 0.6000 -1.15306 -0.69956 4 0.6500 -1.16438 -0.73733 5 0.7000 -1.16963 -0.76881 6 0.7500 -1.17049 -0.79559 7 0.8000 -1.16814 -0.81876 8 0.8500 -1.16346 -0.83909 9 0.9000 -1.15709 -0.85709 10 0.9500 -1.14953 -0.87314 11 1.0000 -1.14113 -0.88751 12 1.0500 -1.13216 -0.90041 13 1.1000 -1.12285 -0.91199 14 1.1500 -1.11334 -0.92240 15 1.2000 -1.10377 -0.93174 16 1.2500 -1.09422 -0.94010 17 1.3000 -1.08477 -0.94760 18 1.3500 -1.07547 -0.95429 19 1.4000 -1.06636 -0.96027 20 1.4500 -1.05748 -0.96559 21 1.5000 -1.04884 -0.97032 22 1.5500 -1.04046 -0.97452 23 1.6000 -1.03235 -0.97824 24 1.6500 -1.02451 -0.98153 25 1.7000 -1.01696 -0.98444 26 1.7500 -1.00968 -0.98699 27 1.8000 -1.00268 -0.98924 28 1.8500 -0.99595 -0.99120 29 1.9000 -0.98949 -0.99292 30 1.9500 -0.98330 -0.99442 31 2.0000 -0.97736 -0.99573 32 2.0500 -0.97167 -0.99685 33 2.1000 -0.96623 -0.99783 34 2.1500 -0.96102 -0.99867 35 2.2000 -0.95603 -0.99938 36 2.2500 -0.95126 -1.00000 37 2.3000 -0.94671 -1.00051 38 2.3500 -0.94236 -1.00095 39 2.4000 -0.93820 -1.00131 40 2.4500 -0.93423 -1.00161 41 2.5000 -0.93044 -1.00186 42 2.5500 -0.92682 -1.00206 43 2.6000 -0.92337 -1.00221 44 2.6500 -0.92007 -1.00233 45 2.7000 -0.91693 -1.00243 46 2.7500 -0.91393 -1.00249 47 2.8000 -0.91107 -1.00254 48 2.8500 -0.90835 -1.00256 49 2.9000 -0.90574 -1.00257 50 2.9500 -0.90326 -1.00257 51 3.0000 -0.90090 -1.00256 52 3.0500 -0.89864 -1.00254 53 3.1000 -0.89649 -1.00252 54 3.1500 -0.89444 -1.00248 55 3.2000 -0.89248 -1.00245 56 3.2500 -0.89061 -1.00241 57 3.3000 -0.88883 -1.00237 58 3.3500 -0.88713 -1.00233 59 3.4000 -0.88551 -1.00230 60 3.4500 -0.88396 -1.00226 61 3.5000 -0.88248 -1.00222 62 3.5500 -0.88107 -1.00218 63 3.6000 -0.87973 -1.00214 64 3.6500 -0.87844 -1.00211 65 3.7000 -0.87721 -1.00208 66 3.7500 -0.87604 -1.00205 67 3.8000 -0.87492 -1.00202 68 3.8500 -0.87385 -1.00200 69 3.9000 -0.87283 -1.00197 70 3.9500 -0.87185 -1.00195 71 4.0000 -0.87091 -1.00193 ---- --------- ----------- ----------- Leave Link 108 at Wed Jan 20 17:06:31 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-1-1\Scan\UBHandHLYP-FC\CC-pVQZ\H2\EMONINO\20-Jan-2021 \1\\#P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=ful l nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES64L -G09RevD.01\HF=-1.1016933,-1.1333041,-1.1530573,-1.164379,-1.1696335,- 1.1704875,-1.1681377,-1.1634577,-1.1570937,-1.1495287,-1.1411269,-1.13 2164,-1.1228499,-1.1133447,-1.103771,-1.0942226,-1.0847711,-1.0754712, -1.0663637,-1.0574788,-1.0488385,-1.0404581,-1.0323476,-1.024513,-1.01 6957,-1.0096798,-1.0026795,-0.9959527,-0.9894947,-0.9832998,-0.9773616 ,-0.971673,-0.9662267,-0.961015,-0.9560301,-0.951264,-0.9467087,-0.942 3564,-0.9381992,-0.9342295,-0.9304395,-0.9268217,-0.9233691,-0.9200745 ,-0.9169313,-0.9139329,-0.9110729,-0.9083452,-0.9057439,-0.9032631,-0. 9008972,-0.8986408,-0.8964887,-0.8944361,-0.8924781,-0.8906105,-0.8888 288,-0.887129,-0.8855072,-0.8839595,-0.8824825,-0.8810726,-0.8797265,- 0.8784413,-0.8772138,-0.8760413,-0.874921,-0.8738504,-0.872827,-0.8718 484,-0.8709125\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=3.676e-09,1.487e-09,2.197e-09 ,2.437e-09,1.406e-09,1.276e-09,1.150e-09,1.031e-09,9.211e-10,7.924e-10 ,6.601e-10,5.375e-10,9.190e-09,8.401e-09,7.771e-09,7.066e-09,6.203e-09 ,6.522e-09,7.696e-09,6.878e-09,4.780e-09,3.402e-09,2.803e-09,2.567e-09 ,6.410e-09,8.823e-09,6.834e-09,4.003e-09,3.449e-09,4.525e-09,4.876e-09 ,5.570e-09,8.443e-09,7.272e-09,5.116e-09,2.901e-09,3.232e-09,2.765e-09 ,6.302e-09,6.306e-09,9.363e-09,1.802e-10,9.786e-09,7.872e-10,1.806e-10 ,3.281e-10,5.761e-10,5.355e-10,9.321e-10,8.963e-09,8.963e-10,9.716e-10 ,1.446e-09,2.222e-09,9.825e-10,1.273e-09,1.306e-09,1.472e-09,9.018e-10 ,9.508e-10,6.836e-10,6.836e-10,4.709e-10,4.292e-10,2.406e-10,6.023e-09 ,2.306e-10,3.777e-09,4.236e-10,4.836e-10,3.742e-10\PG=D*H [C*(H1.H1)]\ \@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 6 minutes 47.4 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 17:06:32 2021.