Entering Gaussian System, Link 0=g16 Input=sp-tz-acn-opt-m062x-aq-2u-asym-freq.com Output=sp-tz-acn-opt-m062x-aq-2u-asym-freq.log Initial command: /home/prog/g09/l1.exe "/scratch/manu/Gau-31138.inp" -scrdir="/scratch/manu/" Entering Link 1 = /home/prog/g09/l1.exe PID= 31139. 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: AM64L-G09RevD.01 24-Apr-2013 31-Oct-2025 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=12GB ------------------------------------------------------------------- #p m062x gen integral=grid=ultrafine scrf(SMD,solvent=acetonitrile) ------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=2,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Oct 31 12:59:20 2025, MaxMem= 1610612736 cpu: 1.0 (Enter /home/prog/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C 3.67766 0.69114 -0.00001 C 2.48351 1.38873 -0.00001 C 1.25553 0.71099 0. C 1.25482 -0.70547 0. C 2.48119 -1.41091 -0.00001 C 3.67194 -0.71573 -0.00001 C 0. 1.47955 0. C 0. -1.39164 0. C -1.25482 -0.70547 0. C -1.25553 0.71099 0. C -2.48351 1.38873 0.00001 H -2.47068 2.47371 0.00001 C -3.67766 0.69114 0.00001 C -3.67194 -0.71573 0.00001 C -2.48119 -1.41091 0.00001 H 4.62078 1.22704 -0.00002 H 2.47068 2.47371 -0.00001 H 2.48228 -2.49692 -0.00001 H 4.61055 -1.26011 -0.00002 H -4.62078 1.22704 0.00002 H -4.61055 -1.26011 0.00002 H -2.48228 -2.49692 0.00001 O 0. -2.70744 0. O 0. 2.71744 0. NAtoms= 24 NQM= 24 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 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Fri Oct 31 12:59:21 2025, MaxMem= 1610612736 cpu: 1.5 (Enter /home/prog/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.677655 0.691143 -0.000013 2 6 0 2.483506 1.388734 -0.000009 3 6 0 1.255532 0.710992 -0.000004 4 6 0 1.254820 -0.705474 -0.000004 5 6 0 2.481192 -1.410906 -0.000009 6 6 0 3.671937 -0.715733 -0.000013 7 6 0 0.000000 1.479551 0.000000 8 6 0 0.000000 -1.391637 0.000000 9 6 0 -1.254820 -0.705474 0.000004 10 6 0 -1.255532 0.710992 0.000004 11 6 0 -2.483506 1.388734 0.000009 12 1 0 -2.470684 2.473711 0.000009 13 6 0 -3.677655 0.691143 0.000013 14 6 0 -3.671937 -0.715733 0.000013 15 6 0 -2.481192 -1.410906 0.000008 16 1 0 4.620779 1.227042 -0.000017 17 1 0 2.470684 2.473711 -0.000009 18 1 0 2.482275 -2.496921 -0.000009 19 1 0 4.610549 -1.260105 -0.000017 20 1 0 -4.620779 1.227042 0.000017 21 1 0 -4.610549 -1.260105 0.000016 22 1 0 -2.482275 -2.496921 0.000008 23 8 0 0.000000 -2.707444 0.000000 24 8 0 0.000000 2.717441 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382977 0.000000 3 C 2.422204 1.402588 0.000000 4 C 2.796546 2.428040 1.416466 0.000000 5 C 2.418705 2.799641 2.450448 1.414787 0.000000 6 C 1.406888 2.416847 2.806164 2.417139 1.378818 7 C 3.761214 2.485166 1.472088 2.519704 3.809338 8 C 4.226478 3.728038 2.448961 1.430172 2.481267 9 C 5.126387 4.284949 2.882402 2.509640 3.802028 10 C 4.933227 3.799966 2.511064 2.882402 4.297157 11 C 6.200527 4.967012 3.799966 4.284949 5.699668 12 H 6.401533 5.071605 4.122119 4.897611 6.293753 13 C 7.355310 6.200527 4.933227 5.126387 6.507688 14 C 7.483034 6.505249 5.129863 4.926768 6.192274 15 C 6.507688 5.699668 4.297157 3.802028 4.962384 16 H 1.084744 2.143381 3.404584 3.881275 3.396557 17 H 2.152749 1.085053 2.140975 3.403754 3.884631 18 H 3.404803 3.885655 3.434473 2.171619 1.086016 19 H 2.162790 3.397155 3.891190 3.401255 2.134690 20 H 8.315720 7.106125 5.898927 6.185247 7.576065 21 H 8.514793 7.572448 6.188387 5.891534 7.093344 22 H 6.936028 6.305339 4.925638 4.144293 5.080889 23 O 5.007548 4.790248 3.641712 2.362722 2.799522 24 O 4.198932 2.816605 2.366896 3.645671 4.816592 6 7 8 9 10 6 C 0.000000 7 C 4.278130 0.000000 8 C 3.733627 2.871188 0.000000 9 C 4.926768 2.519704 1.430172 0.000000 10 C 5.129863 1.472088 2.448961 1.416466 0.000000 11 C 6.505249 2.485166 3.728038 2.428040 1.402588 12 H 6.921297 2.663200 4.587504 3.403754 2.140975 13 C 7.483034 3.761214 4.226478 2.796546 2.422204 14 C 7.343874 4.278130 3.733627 2.417139 2.806164 15 C 6.192274 3.809338 2.481267 1.414787 2.450448 16 H 2.162100 4.627673 5.311222 6.185247 5.898927 17 H 3.408161 2.663200 4.587504 4.897611 4.122119 18 H 2.141945 4.687645 2.717231 4.144293 4.925638 19 H 1.085050 5.363103 4.612425 5.891534 6.188387 20 H 8.517248 4.627673 5.311222 3.881275 3.404584 21 H 8.300356 5.363103 4.612425 3.401255 3.891190 22 H 6.406790 4.687645 2.717231 2.171619 3.434473 23 O 4.177324 4.186995 1.315807 2.362722 3.641712 24 O 5.026908 1.237890 4.109078 3.645671 2.366896 11 12 13 14 15 11 C 0.000000 12 H 1.085053 0.000000 13 C 1.382977 2.152749 0.000000 14 C 2.416847 3.408161 1.406888 0.000000 15 C 2.799641 3.884631 2.418705 1.378818 0.000000 16 H 7.106125 7.200210 8.315720 8.517248 7.576065 17 H 5.071605 4.941368 6.401533 6.921297 6.293753 18 H 6.305339 7.017050 6.936028 6.406790 5.080889 19 H 7.572448 8.005326 8.514793 8.300356 7.093344 20 H 2.143381 2.485376 1.084744 2.162100 3.396557 21 H 3.397155 4.303534 2.162790 1.085050 2.134690 22 H 3.885655 4.970646 3.404803 2.141945 1.086016 23 O 4.790248 5.740091 5.007548 4.177324 2.799522 24 O 2.816605 2.482677 4.198932 5.026908 4.816592 16 17 18 19 20 16 H 0.000000 17 H 2.485376 0.000000 18 H 4.294310 4.970646 0.000000 19 H 2.487168 4.303534 2.461557 0.000000 20 H 9.241558 7.200210 8.020055 9.560508 0.000000 21 H 9.560508 8.005326 7.199852 9.221098 2.487168 22 H 8.020055 7.017050 4.964550 7.199852 4.294310 23 O 6.068919 5.740091 2.491186 4.832386 6.068919 24 O 4.855192 2.482677 5.775055 6.089174 4.855192 21 22 23 24 21 H 0.000000 22 H 2.461557 0.000000 23 O 4.832386 2.491186 0.000000 24 O 6.089174 5.775055 5.424885 0.000000 Stoichiometry C14H8O2(3) Framework group C2[C2(OCCO),X(C12H8)] Deg. of freedom 32 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.677655 0.691143 2 6 0 0.000000 2.483506 1.388734 3 6 0 0.000001 1.255532 0.710992 4 6 0 0.000001 1.254820 -0.705474 5 6 0 0.000000 2.481192 -1.410906 6 6 0 0.000000 3.671937 -0.715733 7 6 0 0.000000 0.000000 1.479551 8 6 0 0.000000 0.000000 -1.391637 9 6 0 -0.000001 -1.254820 -0.705474 10 6 0 -0.000001 -1.255532 0.710992 11 6 0 0.000000 -2.483506 1.388734 12 1 0 0.000000 -2.470684 2.473711 13 6 0 0.000000 -3.677655 0.691143 14 6 0 0.000000 -3.671937 -0.715733 15 6 0 0.000000 -2.481192 -1.410906 16 1 0 -0.000001 4.620779 1.227042 17 1 0 0.000000 2.470684 2.473711 18 1 0 0.000000 2.482275 -2.496921 19 1 0 -0.000001 4.610549 -1.260105 20 1 0 0.000001 -4.620779 1.227042 21 1 0 0.000001 -4.610549 -1.260105 22 1 0 0.000000 -2.482275 -2.496921 23 8 0 0.000000 0.000000 -2.707444 24 8 0 0.000000 0.000000 2.717441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1036801 0.4471558 0.3182264 Leave Link 202 at Fri Oct 31 12:59:21 2025, MaxMem= 1610612736 cpu: 0.1 (Enter /home/prog/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 23 24 6-311+G(d,p) **** Centers: 1 2 3 4 5 6 7 8 9 10 Centers: 11 13 14 15 12 16 17 18 19 20 Centers: 21 22 6-311+G(d,p) **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted cartesian basis functions of B symmetry. There are 204 symmetry adapted basis functions of A symmetry. There are 196 symmetry adapted basis functions of B symmetry. 400 basis functions, 640 primitive gaussians, 416 cartesian basis functions 55 alpha electrons 53 beta electrons nuclear repulsion energy 978.4025103969 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 24 NActive= 24 NUniq= 14 SFac= 2.94D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1904 GePol: Average weight of points = 0.12 GePol: Minimum weight of points = 0.25D-08 GePol: Maximum weight of points = 0.21559 GePol: Number of points with low weight = 58 GePol: Fraction of low-weight points (<1% of avg) = 3.05% GePol: Cavity surface area = 233.800 Ang**2 GePol: Cavity volume = 231.909 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0067982429 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 978.3957121540 Hartrees. Leave Link 301 at Fri Oct 31 12:59:21 2025, MaxMem= 1610612736 cpu: 1.2 (Enter /home/prog/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 1.40D-06 NBF= 204 196 NBsUse= 394 1.00D-06 EigRej= 6.33D-07 NBFU= 201 193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 415 415 415 415 415 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Fri Oct 31 12:59:22 2025, MaxMem= 1610612736 cpu: 13.6 (Enter /home/prog/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 12:59:22 2025, MaxMem= 1610612736 cpu: 1.3 (Enter /home/prog/g09/l401.exe) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -688.203411021798 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) Beta Orbitals: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state of the initial guess is 3-A. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Fri Oct 31 12:59:25 2025, MaxMem= 1610612736 cpu: 37.7 (Enter /home/prog/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 546314 IEndB= 546314 NGot= 1610612736 MDV= 1610256535 LenX= 1610256535 LenY= 1610083038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 860 293. Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-11 for 734 686. E= -688.270376747468 DIIS: error= 4.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -688.270376747468 IErMin= 1 ErrMin= 4.47D-02 ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D+00 BMatP= 1.59D+00 IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.211 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.50D-02 MaxDP=7.02D-01 OVMax= 4.93D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.16D-03 CP: 1.04D+00 E= -688.368305622225 Delta-E= -0.097928874756 Rises=F Damp=T DIIS: error= 2.76D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -688.368305622225 IErMin= 2 ErrMin= 2.76D-02 ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-01 BMatP= 1.59D+00 IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.731D+00 0.173D+01 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=7.87D-03 MaxDP=2.84D-01 DE=-9.79D-02 OVMax= 6.43D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 6.11D-03 CP: 1.07D+00 2.53D+00 E= -688.515176355119 Delta-E= -0.146870732894 Rises=F Damp=F DIIS: error= 2.88D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -688.515176355119 IErMin= 2 ErrMin= 2.76D-02 ErrMax= 2.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-01 BMatP= 5.91D-01 IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01 Coeff-Com: -0.700D+00 0.122D+01 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.498D+00 0.868D+00 0.630D+00 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.91D-03 MaxDP=2.73D-01 DE=-1.47D-01 OVMax= 3.14D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-03 CP: 1.00D+00 2.52D+00 5.23D-01 E= -688.550596542528 Delta-E= -0.035420187410 Rises=F Damp=F DIIS: error= 2.87D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -688.550596542528 IErMin= 2 ErrMin= 2.76D-02 ErrMax= 2.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 3.32D-01 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: -0.138D+00 0.241D+00 0.394D+00 0.503D+00 Coeff-En: 0.000D+00 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.981D-01 0.172D+00 0.383D+00 0.544D+00 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.82D-03 MaxDP=2.07D-01 DE=-3.54D-02 OVMax= 2.95D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 9.98D-01 2.22D+00 8.28D-01 6.24D-01 E= -688.587081967130 Delta-E= -0.036485424602 Rises=F Damp=F DIIS: error= 6.62D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -688.587081967130 IErMin= 5 ErrMin= 6.62D-03 ErrMax= 6.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.43D-01 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 Coeff-Com: -0.158D-01 0.170D-01 0.658D-01 0.278D+00 0.655D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D-01 0.158D-01 0.614D-01 0.260D+00 0.678D+00 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.04D-04 MaxDP=4.38D-02 DE=-3.65D-02 OVMax= 6.17D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 8.18D-04 CP: 9.94D-01 2.21D+00 8.54D-01 6.63D-01 1.17D+00 E= -688.592867150883 Delta-E= -0.005785183752 Rises=F Damp=F DIIS: error= 3.09D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -688.592867150883 IErMin= 6 ErrMin= 3.09D-03 ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.53D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: -0.301D-01 0.381D-01-0.866D-01-0.319D-01 0.117D+00 0.993D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.292D-01 0.370D-01-0.840D-01-0.309D-01 0.114D+00 0.994D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=8.12D-04 MaxDP=3.19D-02 DE=-5.79D-03 OVMax= 8.22D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-04 CP: 9.98D-01 2.24D+00 8.78D-01 6.09D-01 1.43D+00 CP: 1.60D+00 E= -688.595850929463 Delta-E= -0.002983778580 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -688.595850929463 IErMin= 7 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-04 BMatP= 2.49D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: -0.182D-01 0.304D-01-0.339D-01-0.756D-01-0.220D+00 0.499D+00 Coeff-Com: 0.818D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.179D-01 0.299D-01-0.333D-01-0.742D-01-0.216D+00 0.490D+00 Coeff: 0.821D+00 Gap= 0.178 Goal= None Shift= 0.000 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=2.52D-02 DE=-2.98D-03 OVMax= 4.57D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.07D-04 CP: 1.00D+00 2.25D+00 8.78D-01 5.54D-01 1.50D+00 CP: 2.03D+00 1.61D+00 E= -688.596752144830 Delta-E= -0.000901215367 Rises=F Damp=F DIIS: error= 9.09D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -688.596752144830 IErMin= 8 ErrMin= 9.09D-04 ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 8.52D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03 Coeff-Com: 0.804D-02-0.820D-02 0.433D-01 0.142D-01-0.794D-01-0.151D+00 Coeff-Com: 0.159D+00 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.797D-02-0.812D-02 0.429D-01 0.140D-01-0.787D-01-0.150D+00 Coeff: 0.158D+00 0.101D+01 Gap= 0.178 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=1.19D-02 DE=-9.01D-04 OVMax= 1.89D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 2.24D+00 8.81D-01 5.09D-01 1.49D+00 CP: 2.13D+00 1.98D+00 1.60D+00 E= -688.596983519265 Delta-E= -0.000231374435 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -688.596983519265 IErMin= 9 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: 0.471D-02-0.700D-02 0.176D-01 0.201D-01 0.344D-01-0.116D+00 Coeff-Com: -0.167D+00 0.198D+00 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.470D-02-0.698D-02 0.176D-01 0.201D-01 0.343D-01-0.116D+00 Coeff: -0.167D+00 0.197D+00 0.102D+01 Gap= 0.178 Goal= None Shift= 0.000 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=5.58D-03 DE=-2.31D-04 OVMax= 7.36D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 6.48D-05 CP: 1.00D+00 2.24D+00 8.84D-01 4.92D-01 1.48D+00 CP: 2.16D+00 2.18D+00 1.85D+00 1.37D+00 E= -688.597037126078 Delta-E= -0.000053606813 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -688.597037126078 IErMin=10 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.190D-02 0.179D-02-0.451D-02 0.416D-02 0.251D-01-0.474D-02 Coeff-Com: -0.106D+00-0.147D+00 0.426D+00 0.806D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D-02 0.178D-02-0.450D-02 0.415D-02 0.250D-01-0.473D-02 Coeff: -0.105D+00-0.146D+00 0.426D+00 0.806D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=2.30D-03 DE=-5.36D-05 OVMax= 4.44D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 2.24D+00 8.86D-01 4.88D-01 1.49D+00 CP: 2.16D+00 2.23D+00 1.90D+00 1.62D+00 1.30D+00 E= -688.597053667739 Delta-E= -0.000016541661 Rises=F Damp=F DIIS: error= 9.02D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -688.597053667739 IErMin=11 ErrMin= 9.02D-05 ErrMax= 9.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.275D-02-0.497D-02-0.415D-02-0.850D-02 0.255D-01 Coeff-Com: 0.211D-01-0.591D-01-0.213D+00 0.114D+00 0.113D+01 Coeff: -0.189D-02 0.275D-02-0.497D-02-0.415D-02-0.850D-02 0.255D-01 Coeff: 0.211D-01-0.591D-01-0.213D+00 0.114D+00 0.113D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=1.70D-03 DE=-1.65D-05 OVMax= 3.86D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 2.24D+00 8.86D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.27D+00 1.95D+00 1.72D+00 1.64D+00 CP: 1.39D+00 E= -688.597058803813 Delta-E= -0.000005136074 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -688.597058803813 IErMin=12 ErrMin= 5.03D-05 ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.239D-03-0.244D-03-0.136D-02-0.290D-02 0.970D-02 Coeff-Com: 0.207D-01 0.746D-03-0.130D+00-0.112D+00 0.315D+00 0.900D+00 Coeff: -0.455D-04 0.239D-03-0.244D-03-0.136D-02-0.290D-02 0.970D-02 Coeff: 0.207D-01 0.746D-03-0.130D+00-0.112D+00 0.315D+00 0.900D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=6.37D-04 DE=-5.14D-06 OVMax= 8.83D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 6.50D-06 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.94D+00 1.74D+00 1.69D+00 CP: 1.57D+00 1.20D+00 E= -688.597059839497 Delta-E= -0.000001035685 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -688.597059839497 IErMin=13 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.711D-03 0.129D-02 0.370D-03 0.135D-02-0.231D-02 Coeff-Com: 0.376D-02 0.132D-01 0.108D-01-0.800D-01-0.188D+00 0.360D+00 Coeff-Com: 0.880D+00 Coeff: 0.544D-03-0.711D-03 0.129D-02 0.370D-03 0.135D-02-0.231D-02 Coeff: 0.376D-02 0.132D-01 0.108D-01-0.800D-01-0.188D+00 0.360D+00 Coeff: 0.880D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=2.38D-04 DE=-1.04D-06 OVMax= 6.09D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.16D+00 2.25D+00 1.93D+00 1.73D+00 1.70D+00 CP: 1.61D+00 1.28D+00 1.52D+00 E= -688.597060122567 Delta-E= -0.000000283070 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -688.597060122567 IErMin=14 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-08 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-04 0.473D-04 0.515D-05 0.178D-03 0.231D-03-0.361D-02 Coeff-Com: -0.476D-02-0.373D-02 0.376D-01 0.277D-01-0.793D-01-0.265D+00 Coeff-Com: 0.558D-01 0.123D+01 Coeff: -0.599D-04 0.473D-04 0.515D-05 0.178D-03 0.231D-03-0.361D-02 Coeff: -0.476D-02-0.373D-02 0.376D-01 0.277D-01-0.793D-01-0.265D+00 Coeff: 0.558D-01 0.123D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=1.62D-04 DE=-2.83D-07 OVMax= 4.85D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.93D+00 1.72D+00 1.68D+00 CP: 1.59D+00 1.34D+00 1.99D+00 1.38D+00 E= -688.597060207187 Delta-E= -0.000000084620 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -688.597060207187 IErMin=15 ErrMin= 5.84D-06 ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 4.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.772D-04-0.121D-03 0.133D-04 0.501D-05-0.879D-03 Coeff-Com: -0.163D-02-0.187D-02 0.111D-01 0.176D-01-0.359D-02-0.130D+00 Coeff-Com: -0.860D-01 0.398D+00 0.797D+00 Coeff: -0.657D-04 0.772D-04-0.121D-03 0.133D-04 0.501D-05-0.879D-03 Coeff: -0.163D-02-0.187D-02 0.111D-01 0.176D-01-0.359D-02-0.130D+00 Coeff: -0.860D-01 0.398D+00 0.797D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=7.49D-05 DE=-8.46D-08 OVMax= 5.87D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.93D+00 1.71D+00 1.68D+00 CP: 1.58D+00 1.34D+00 2.07D+00 1.52D+00 1.16D+00 E= -688.597060213602 Delta-E= -0.000000006415 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -688.597060213602 IErMin=16 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 8.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-06 0.531D-05-0.396D-05 0.510D-06 0.755D-04 0.578D-03 Coeff-Com: 0.565D-03 0.877D-03-0.592D-02-0.220D-02 0.156D-01 0.246D-01 Coeff-Com: -0.378D-01-0.197D+00 0.265D+00 0.935D+00 Coeff: 0.854D-06 0.531D-05-0.396D-05 0.510D-06 0.755D-04 0.578D-03 Coeff: 0.565D-03 0.877D-03-0.592D-02-0.220D-02 0.156D-01 0.246D-01 Coeff: -0.378D-01-0.197D+00 0.265D+00 0.935D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=3.26D-05 DE=-6.42D-09 OVMax= 3.52D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.93D+00 1.71D+00 1.68D+00 CP: 1.58D+00 1.33D+00 2.10D+00 1.57D+00 1.25D+00 CP: 1.13D+00 E= -688.597060215043 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -688.597060215043 IErMin=17 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05-0.475D-06 0.162D-04 0.141D-04-0.521D-04 0.400D-04 Coeff-Com: 0.223D-04 0.422D-03-0.152D-02-0.210D-02 0.168D-02 0.152D-01 Coeff-Com: 0.640D-02-0.596D-01-0.472D-01 0.802D-01 0.101D+01 Coeff: 0.167D-05-0.475D-06 0.162D-04 0.141D-04-0.521D-04 0.400D-04 Coeff: 0.223D-04 0.422D-03-0.152D-02-0.210D-02 0.168D-02 0.152D-01 Coeff: 0.640D-02-0.596D-01-0.472D-01 0.802D-01 0.101D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=1.68D-05 DE=-1.44D-09 OVMax= 1.76D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.93D+00 1.71D+00 1.68D+00 CP: 1.58D+00 1.33D+00 2.10D+00 1.56D+00 1.25D+00 CP: 1.19D+00 1.19D+00 E= -688.597060215228 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -688.597060215228 IErMin=18 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-06-0.891D-06 0.924D-05 0.100D-04-0.310D-04-0.639D-04 Coeff-Com: -0.675D-04 0.945D-04 0.209D-03-0.858D-03-0.146D-02 0.451D-02 Coeff-Com: 0.899D-02-0.876D-03-0.576D-01-0.101D+00 0.403D+00 0.745D+00 Coeff: 0.478D-06-0.891D-06 0.924D-05 0.100D-04-0.310D-04-0.639D-04 Coeff: -0.675D-04 0.945D-04 0.209D-03-0.858D-03-0.146D-02 0.451D-02 Coeff: 0.899D-02-0.876D-03-0.576D-01-0.101D+00 0.403D+00 0.745D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=4.22D-06 DE=-1.85D-10 OVMax= 1.75D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.93D+00 1.71D+00 1.68D+00 CP: 1.58D+00 1.33D+00 2.10D+00 1.56D+00 1.25D+00 CP: 1.20D+00 1.26D+00 1.11D+00 E= -688.597060215211 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -688.597060215228 IErMin=19 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-07-0.175D-06-0.343D-06 0.305D-07 0.171D-04 0.576D-06 Coeff-Com: 0.269D-04-0.200D-04 0.228D-03 0.644D-04-0.252D-03-0.131D-02 Coeff-Com: -0.134D-02 0.471D-02 0.925D-02-0.351D-02-0.189D+00-0.107D-01 Coeff-Com: 0.119D+01 Coeff: 0.568D-07-0.175D-06-0.343D-06 0.305D-07 0.171D-04 0.576D-06 Coeff: 0.269D-04-0.200D-04 0.228D-03 0.644D-04-0.252D-03-0.131D-02 Coeff: -0.134D-02 0.471D-02 0.925D-02-0.351D-02-0.189D+00-0.107D-01 Coeff: 0.119D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=3.13D-06 DE= 1.66D-11 OVMax= 3.59D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 2.24D+00 8.87D-01 4.90D-01 1.49D+00 CP: 2.17D+00 2.25D+00 1.93D+00 1.71D+00 1.68D+00 CP: 1.58D+00 1.33D+00 2.10D+00 1.56D+00 1.24D+00 CP: 1.20D+00 1.27D+00 1.17D+00 1.34D+00 E= -688.597060215273 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -688.597060215273 IErMin=20 ErrMin= 6.01D-08 ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-07-0.406D-07-0.333D-07 0.173D-06 0.347D-05 0.255D-05 Coeff-Com: 0.540D-05 0.105D-04-0.291D-04 0.397D-05 0.137D-03-0.319D-04 Coeff-Com: -0.880D-03-0.108D-02 0.652D-02 0.121D-01-0.550D-01-0.704D-01 Coeff-Com: 0.121D+00 0.987D+00 Coeff: 0.724D-07-0.406D-07-0.333D-07 0.173D-06 0.347D-05 0.255D-05 Coeff: 0.540D-05 0.105D-04-0.291D-04 0.397D-05 0.137D-03-0.319D-04 Coeff: -0.880D-03-0.108D-02 0.652D-02 0.121D-01-0.550D-01-0.704D-01 Coeff: 0.121D+00 0.987D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.39D-07 DE=-6.18D-11 OVMax= 6.21D-07 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -688.597060215458 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -688.597060215458 IErMin=20 ErrMin= 2.11D-08 ErrMax= 2.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-07 0.242D-06 0.203D-06-0.213D-05 0.889D-06-0.126D-05 Coeff-Com: 0.122D-04-0.676D-04-0.330D-04 0.141D-03 0.378D-03-0.157D-03 Coeff-Com: -0.187D-02 0.142D-02 0.759D-02 0.121D-01-0.323D-01-0.182D+00 Coeff-Com: 0.400D+00 0.795D+00 Coeff: 0.767D-07 0.242D-06 0.203D-06-0.213D-05 0.889D-06-0.126D-05 Coeff: 0.122D-04-0.676D-04-0.330D-04 0.141D-03 0.378D-03-0.157D-03 Coeff: -0.187D-02 0.142D-02 0.759D-02 0.121D-01-0.323D-01-0.182D+00 Coeff: 0.400D+00 0.795D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=8.17D-07 DE=-1.85D-10 OVMax= 3.26D-07 Cycle 22 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 E= -688.597060215439 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -688.597060215458 IErMin=20 ErrMin= 1.08D-08 ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-14 BMatP= 2.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-06 0.269D-06-0.538D-06-0.143D-05-0.430D-06-0.126D-05 Coeff-Com: 0.118D-05-0.274D-04-0.230D-04 0.157D-03 0.258D-03-0.230D-03 Coeff-Com: -0.187D-02-0.217D-02 0.196D-01 0.174D-01-0.622D-01-0.259D+00 Coeff-Com: 0.119D+00 0.117D+01 Coeff: 0.308D-06 0.269D-06-0.538D-06-0.143D-05-0.430D-06-0.126D-05 Coeff: 0.118D-05-0.274D-04-0.230D-04 0.157D-03 0.258D-03-0.230D-03 Coeff: -0.187D-02-0.217D-02 0.196D-01 0.174D-01-0.622D-01-0.259D+00 Coeff: 0.119D+00 0.117D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=5.78D-07 DE= 1.91D-11 OVMax= 2.12D-07 Cycle 23 Pass 1 IDiag 1: RMSU= 3.76D-09 CP: 1.00D+00 1.72D+00 E= -688.597060215451 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.42D-09 at cycle 23 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -688.597060215458 IErMin=20 ErrMin= 4.42D-09 ErrMax= 4.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-15 BMatP= 3.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.11D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.13D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.44D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.44D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.45D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.467D-05-0.284D-05-0.824D-05-0.463D-05 0.238D-04 0.547D-04 Coeff-Com: -0.242D-03-0.812D-03 0.139D-02 0.521D-02 0.547D-02-0.372D-01 Coeff-Com: -0.822D-01-0.825D-01 0.119D+01 Coeff: 0.467D-05-0.284D-05-0.824D-05-0.463D-05 0.238D-04 0.547D-04 Coeff: -0.242D-03-0.812D-03 0.139D-02 0.521D-02 0.547D-02-0.372D-01 Coeff: -0.822D-01-0.825D-01 0.119D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=2.47D-07 DE=-1.11D-11 OVMax= 8.51D-08 Error on total polarization charges = 0.03984 SCF Done: E(UM062X) = -688.597060215 A.U. after 23 cycles NFock= 23 Conv=0.67D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0323 S= 1.0107 = 0.000000000000E+00 KE= 6.859013628375D+02 PE=-3.560485529130D+03 EE= 1.207591393923D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.27 (included in total energy above) Annihilation of the first spin contaminant: S**2 before annihilation 2.0323, after 2.0005 Leave Link 502 at Fri Oct 31 13:07:14 2025, MaxMem= 1610612736 cpu: 5586.1 (Enter /home/prog/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) Virtual (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.74834 -19.60997 -10.64386 -10.63116 -10.58580 Alpha occ. eigenvalues -- -10.58579 -10.56766 -10.56765 -10.56246 -10.56246 Alpha occ. eigenvalues -- -10.55723 -10.55723 -10.55685 -10.55685 -10.55461 Alpha occ. eigenvalues -- -10.55460 -1.24894 -1.16074 -0.99975 -0.97845 Alpha occ. eigenvalues -- -0.91406 -0.87564 -0.86961 -0.85820 -0.79330 Alpha occ. eigenvalues -- -0.74760 -0.72961 -0.69092 -0.67526 -0.64491 Alpha occ. eigenvalues -- -0.63551 -0.60859 -0.57182 -0.56728 -0.54753 Alpha occ. eigenvalues -- -0.54613 -0.54427 -0.52817 -0.50882 -0.50588 Alpha occ. eigenvalues -- -0.50263 -0.49803 -0.47453 -0.45541 -0.44812 Alpha occ. eigenvalues -- -0.44335 -0.42291 -0.41534 -0.41346 -0.37218 Alpha occ. eigenvalues -- -0.33783 -0.33302 -0.33064 -0.31875 -0.22601 Alpha virt. eigenvalues -- -0.04692 -0.01021 0.01267 0.01404 0.02419 Alpha virt. eigenvalues -- 0.02598 0.03852 0.03925 0.04463 0.05380 Alpha virt. eigenvalues -- 0.05977 0.06074 0.06161 0.06621 0.07251 Alpha virt. eigenvalues -- 0.08154 0.08274 0.08608 0.08842 0.09674 Alpha virt. eigenvalues -- 0.10116 0.10234 0.12548 0.12773 0.13332 Alpha virt. eigenvalues -- 0.13570 0.13587 0.14103 0.14502 0.14595 Alpha virt. eigenvalues -- 0.16896 0.16955 0.17413 0.17822 0.18535 Alpha virt. eigenvalues -- 0.18646 0.19064 0.19181 0.19743 0.19830 Alpha virt. eigenvalues -- 0.20084 0.20648 0.21035 0.21152 0.21327 Alpha virt. eigenvalues -- 0.22307 0.22808 0.23410 0.23574 0.23788 Alpha virt. eigenvalues -- 0.24088 0.24678 0.25776 0.26147 0.26253 Alpha virt. eigenvalues -- 0.26753 0.27216 0.27473 0.27882 0.28652 Alpha virt. eigenvalues -- 0.28707 0.30268 0.30279 0.30734 0.31155 Alpha virt. eigenvalues -- 0.31257 0.32221 0.32534 0.32731 0.32874 Alpha virt. eigenvalues -- 0.32951 0.34417 0.34592 0.35529 0.36086 Alpha virt. eigenvalues -- 0.37043 0.37255 0.38864 0.39211 0.39497 Alpha virt. eigenvalues -- 0.40929 0.42277 0.43418 0.46585 0.49677 Alpha virt. eigenvalues -- 0.51425 0.51755 0.53264 0.53351 0.55444 Alpha virt. eigenvalues -- 0.56051 0.56558 0.57412 0.57426 0.57466 Alpha virt. eigenvalues -- 0.58281 0.58622 0.61220 0.61385 0.62621 Alpha virt. eigenvalues -- 0.62666 0.63315 0.64474 0.64854 0.65445 Alpha virt. eigenvalues -- 0.65917 0.67010 0.67490 0.67575 0.67708 Alpha virt. eigenvalues -- 0.69302 0.69479 0.69495 0.71820 0.73605 Alpha virt. eigenvalues -- 0.74739 0.75053 0.75726 0.75887 0.77151 Alpha virt. eigenvalues -- 0.78007 0.78257 0.80535 0.81058 0.81153 Alpha virt. eigenvalues -- 0.82008 0.82735 0.84999 0.86640 0.88129 Alpha virt. eigenvalues -- 0.88828 0.89281 0.90808 0.92072 0.92367 Alpha virt. eigenvalues -- 0.93064 0.95723 0.96294 0.96332 0.96770 Alpha virt. eigenvalues -- 0.98187 0.99268 1.00695 1.01402 1.01963 Alpha virt. eigenvalues -- 1.02758 1.03009 1.04429 1.06450 1.07748 Alpha virt. eigenvalues -- 1.08344 1.08927 1.10477 1.11274 1.14090 Alpha virt. eigenvalues -- 1.16125 1.16510 1.16900 1.17368 1.18074 Alpha virt. eigenvalues -- 1.18122 1.19456 1.19685 1.21035 1.25944 Alpha virt. eigenvalues -- 1.26258 1.27118 1.28192 1.32236 1.33215 Alpha virt. eigenvalues -- 1.35895 1.38232 1.39700 1.44107 1.47654 Alpha virt. eigenvalues -- 1.50752 1.51262 1.52468 1.52473 1.52984 Alpha virt. eigenvalues -- 1.53674 1.54616 1.55755 1.57480 1.59797 Alpha virt. eigenvalues -- 1.61046 1.61062 1.62172 1.65144 1.67800 Alpha virt. eigenvalues -- 1.68714 1.69934 1.70611 1.71493 1.72644 Alpha virt. eigenvalues -- 1.73440 1.75897 1.76725 1.77219 1.78514 Alpha virt. eigenvalues -- 1.79022 1.81378 1.81858 1.82036 1.86114 Alpha virt. eigenvalues -- 1.88538 1.89395 1.91454 1.92793 1.94060 Alpha virt. eigenvalues -- 1.94259 1.94768 1.95241 1.96497 1.96739 Alpha virt. eigenvalues -- 1.98770 1.99376 1.99720 2.01111 2.01521 Alpha virt. eigenvalues -- 2.01704 2.03770 2.07793 2.09462 2.09837 Alpha virt. eigenvalues -- 2.13972 2.14629 2.15668 2.16982 2.20703 Alpha virt. eigenvalues -- 2.26958 2.29135 2.31239 2.31484 2.36273 Alpha virt. eigenvalues -- 2.36363 2.40705 2.40952 2.41603 2.46059 Alpha virt. eigenvalues -- 2.46638 2.46951 2.47394 2.57440 2.60060 Alpha virt. eigenvalues -- 2.63363 2.66640 2.66661 2.70333 2.71007 Alpha virt. eigenvalues -- 2.72607 2.72859 2.74742 2.74794 2.75871 Alpha virt. eigenvalues -- 2.76863 2.77113 2.77954 2.78392 2.78707 Alpha virt. eigenvalues -- 2.78974 2.79427 2.81875 2.82919 2.84298 Alpha virt. eigenvalues -- 2.87072 2.87209 2.87589 2.88849 2.89941 Alpha virt. eigenvalues -- 2.91606 2.93245 2.93291 2.93642 2.98623 Alpha virt. eigenvalues -- 2.98766 3.02617 3.07712 3.13898 3.14182 Alpha virt. eigenvalues -- 3.14950 3.17713 3.23935 3.25814 3.28058 Alpha virt. eigenvalues -- 3.28817 3.29549 3.35055 3.36765 3.40342 Alpha virt. eigenvalues -- 3.40427 3.45712 3.47015 3.48271 3.51173 Alpha virt. eigenvalues -- 3.56090 3.57901 3.59006 3.59806 3.61021 Alpha virt. eigenvalues -- 3.63431 3.70703 3.82732 3.83750 3.89439 Alpha virt. eigenvalues -- 4.06979 4.07335 4.08036 4.10835 4.21061 Alpha virt. eigenvalues -- 4.24559 4.25586 4.31381 4.48430 4.82691 Alpha virt. eigenvalues -- 4.84358 4.85638 5.05924 5.17844 5.18224 Alpha virt. eigenvalues -- 5.38600 5.70104 5.86906 23.58563 23.77062 Alpha virt. eigenvalues -- 23.94824 23.98923 24.00517 24.01807 24.03243 Alpha virt. eigenvalues -- 24.04140 24.08857 24.12126 24.17408 24.17576 Alpha virt. eigenvalues -- 24.25403 24.25466 49.99609 50.18842 Beta occ. eigenvalues -- -19.72942 -19.60651 -10.64152 -10.63136 -10.58561 Beta occ. eigenvalues -- -10.58560 -10.56686 -10.56685 -10.56183 -10.56183 Beta occ. eigenvalues -- -10.55754 -10.55754 -10.55711 -10.55711 -10.55399 Beta occ. eigenvalues -- -10.55399 -1.17681 -1.15163 -0.99240 -0.97647 Beta occ. eigenvalues -- -0.90595 -0.86945 -0.86583 -0.85560 -0.77760 Beta occ. eigenvalues -- -0.74518 -0.71935 -0.68868 -0.66234 -0.62953 Beta occ. eigenvalues -- -0.62535 -0.59022 -0.55064 -0.54410 -0.54040 Beta occ. eigenvalues -- -0.53127 -0.52583 -0.50913 -0.50716 -0.49537 Beta occ. eigenvalues -- -0.49302 -0.47812 -0.45197 -0.44639 -0.42338 Beta occ. eigenvalues -- -0.42222 -0.41888 -0.41045 -0.34343 -0.33198 Beta occ. eigenvalues -- -0.32373 -0.31652 -0.31520 Beta virt. eigenvalues -- -0.14339 -0.09177 -0.03272 0.00244 0.01380 Beta virt. eigenvalues -- 0.01578 0.02453 0.02632 0.03847 0.03967 Beta virt. eigenvalues -- 0.04504 0.05262 0.06033 0.06155 0.06232 Beta virt. eigenvalues -- 0.07148 0.08102 0.08246 0.08696 0.08885 Beta virt. eigenvalues -- 0.09219 0.09636 0.10012 0.10441 0.12405 Beta virt. eigenvalues -- 0.12795 0.13273 0.13551 0.13604 0.14055 Beta virt. eigenvalues -- 0.14706 0.14773 0.16981 0.17037 0.17359 Beta virt. eigenvalues -- 0.17754 0.18517 0.18643 0.18860 0.19091 Beta virt. eigenvalues -- 0.19719 0.20032 0.20089 0.21096 0.21222 Beta virt. eigenvalues -- 0.21452 0.21774 0.22308 0.22857 0.23312 Beta virt. eigenvalues -- 0.23456 0.23835 0.24283 0.24728 0.25958 Beta virt. eigenvalues -- 0.26099 0.26469 0.26783 0.27827 0.27944 Beta virt. eigenvalues -- 0.28017 0.28505 0.28937 0.30319 0.30477 Beta virt. eigenvalues -- 0.30835 0.31568 0.31600 0.32676 0.32740 Beta virt. eigenvalues -- 0.32806 0.32950 0.32953 0.34704 0.34760 Beta virt. eigenvalues -- 0.35559 0.36173 0.37195 0.37634 0.39207 Beta virt. eigenvalues -- 0.39347 0.39525 0.41140 0.43339 0.43543 Beta virt. eigenvalues -- 0.47462 0.50220 0.51814 0.51913 0.53474 Beta virt. eigenvalues -- 0.53549 0.55948 0.56166 0.56675 0.57612 Beta virt. eigenvalues -- 0.57612 0.57792 0.58366 0.58755 0.61576 Beta virt. eigenvalues -- 0.61605 0.62678 0.62838 0.63482 0.64677 Beta virt. eigenvalues -- 0.65627 0.65902 0.66367 0.66985 0.67632 Beta virt. eigenvalues -- 0.67784 0.67802 0.69404 0.69789 0.69809 Beta virt. eigenvalues -- 0.71999 0.73943 0.75000 0.75309 0.75847 Beta virt. eigenvalues -- 0.76031 0.77305 0.78281 0.78527 0.80759 Beta virt. eigenvalues -- 0.81035 0.81268 0.82258 0.82995 0.85039 Beta virt. eigenvalues -- 0.86686 0.88262 0.88849 0.89457 0.90928 Beta virt. eigenvalues -- 0.92181 0.92687 0.93629 0.95972 0.96669 Beta virt. eigenvalues -- 0.96943 0.97070 0.98496 0.99486 1.00816 Beta virt. eigenvalues -- 1.01997 1.02132 1.03068 1.03171 1.04721 Beta virt. eigenvalues -- 1.06792 1.07837 1.08647 1.09428 1.11663 Beta virt. eigenvalues -- 1.12049 1.14523 1.16413 1.17213 1.17287 Beta virt. eigenvalues -- 1.17531 1.18196 1.18596 1.20067 1.20455 Beta virt. eigenvalues -- 1.21626 1.26575 1.27059 1.28939 1.29354 Beta virt. eigenvalues -- 1.32221 1.34253 1.36045 1.38393 1.40150 Beta virt. eigenvalues -- 1.44613 1.48240 1.50978 1.51796 1.52768 Beta virt. eigenvalues -- 1.53226 1.53274 1.53863 1.54939 1.56137 Beta virt. eigenvalues -- 1.57673 1.59986 1.61145 1.61154 1.62523 Beta virt. eigenvalues -- 1.65312 1.68114 1.68988 1.70160 1.71163 Beta virt. eigenvalues -- 1.71564 1.73125 1.73764 1.76148 1.76939 Beta virt. eigenvalues -- 1.77974 1.78685 1.80412 1.81620 1.82082 Beta virt. eigenvalues -- 1.82681 1.86483 1.88841 1.89592 1.91812 Beta virt. eigenvalues -- 1.93147 1.94347 1.94653 1.95129 1.95560 Beta virt. eigenvalues -- 1.96827 1.97122 1.99051 1.99512 2.00074 Beta virt. eigenvalues -- 2.01353 2.01786 2.02088 2.04585 2.07980 Beta virt. eigenvalues -- 2.09698 2.10139 2.14498 2.15194 2.16526 Beta virt. eigenvalues -- 2.17159 2.21268 2.27327 2.29458 2.31588 Beta virt. eigenvalues -- 2.32021 2.36775 2.36893 2.41303 2.41313 Beta virt. eigenvalues -- 2.41951 2.46177 2.46843 2.47120 2.47608 Beta virt. eigenvalues -- 2.57891 2.60403 2.63491 2.66912 2.67890 Beta virt. eigenvalues -- 2.71043 2.71368 2.72687 2.73225 2.74882 Beta virt. eigenvalues -- 2.75565 2.76063 2.76889 2.77282 2.77991 Beta virt. eigenvalues -- 2.78592 2.79498 2.80277 2.82141 2.82390 Beta virt. eigenvalues -- 2.83933 2.84660 2.87437 2.89221 2.89768 Beta virt. eigenvalues -- 2.90328 2.91960 2.92577 2.93628 2.93993 Beta virt. eigenvalues -- 2.95365 2.99457 2.99640 3.03703 3.08453 Beta virt. eigenvalues -- 3.14301 3.15320 3.15528 3.18015 3.26097 Beta virt. eigenvalues -- 3.26649 3.28716 3.29251 3.30160 3.35444 Beta virt. eigenvalues -- 3.37346 3.40501 3.41447 3.47224 3.48102 Beta virt. eigenvalues -- 3.48452 3.51840 3.56318 3.58166 3.59118 Beta virt. eigenvalues -- 3.60103 3.61166 3.63611 3.71334 3.82968 Beta virt. eigenvalues -- 3.84910 3.89901 4.07190 4.07486 4.08394 Beta virt. eigenvalues -- 4.11340 4.21520 4.24888 4.26921 4.31978 Beta virt. eigenvalues -- 4.49392 4.83674 4.85180 4.85983 5.09737 Beta virt. eigenvalues -- 5.19379 5.27507 5.39230 5.71352 5.87325 Beta virt. eigenvalues -- 23.58624 23.77128 23.95130 23.99039 24.00632 Beta virt. eigenvalues -- 24.01895 24.03424 24.04193 24.08966 24.12254 Beta virt. eigenvalues -- 24.17473 24.17645 24.25486 24.25548 49.99092 Beta virt. eigenvalues -- 50.18401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.699489 0.499131 -0.979848 -0.332445 -0.394986 0.781473 2 C 0.499131 8.063494 -0.112124 0.827983 0.649923 -0.325785 3 C -0.979848 -0.112124 16.482641 -4.275182 0.400326 -0.344727 4 C -0.332445 0.827983 -4.275182 14.737805 -0.486937 -1.003126 5 C -0.394986 0.649923 0.400326 -0.486937 9.175615 0.136868 6 C 0.781473 -0.325785 -0.344727 -1.003126 0.136868 6.686504 7 C 0.079812 -2.111461 0.975817 -1.235200 -0.534435 -0.026563 8 C -0.074924 -0.630901 -1.640172 1.741135 -1.958790 0.247323 9 C -0.215811 -0.803411 -4.813361 1.948814 -0.069662 0.190120 10 C 0.126256 -0.216092 2.096596 -4.813361 -1.109431 -0.204849 11 C -0.062146 -0.256314 -0.216092 -0.803411 -0.031552 -0.031111 12 H 0.000255 0.003841 0.020035 0.002949 -0.000487 0.000029 13 C -0.005118 -0.062146 0.126256 -0.215811 -0.054353 -0.005117 14 C -0.005117 -0.031111 -0.204849 0.190120 -0.063036 -0.014225 15 C -0.054353 -0.031552 -1.109431 -0.069662 -0.183777 -0.063036 16 H 0.398111 -0.062606 0.023820 0.010307 -0.007727 -0.008284 17 H -0.037468 0.352691 -0.028489 -0.009084 -0.010169 -0.011989 18 H -0.012944 -0.012224 -0.016463 -0.020697 0.367079 -0.016955 19 H -0.009504 -0.004775 0.006509 0.028936 -0.054847 0.388140 20 H -0.000006 -0.000079 0.001192 0.001159 0.000157 0.000009 21 H 0.000012 0.000143 0.001011 0.000748 -0.000160 -0.000012 22 H -0.000118 -0.000384 -0.002535 0.016833 0.005304 0.000293 23 O 0.000962 -0.012083 -0.302459 -0.159662 0.153169 0.072940 24 O 0.076197 0.101506 -0.154746 -0.306897 -0.007403 -0.003938 7 8 9 10 11 12 1 C 0.079812 -0.074924 -0.215811 0.126256 -0.062146 0.000255 2 C -2.111461 -0.630901 -0.803411 -0.216092 -0.256314 0.003841 3 C 0.975817 -1.640172 -4.813361 2.096596 -0.216092 0.020035 4 C -1.235200 1.741135 1.948814 -4.813361 -0.803411 0.002949 5 C -0.534435 -1.958790 -0.069662 -1.109431 -0.031552 -0.000487 6 C -0.026563 0.247323 0.190120 -0.204849 -0.031111 0.000029 7 C 10.464206 0.835006 -1.235200 0.975817 -2.111461 0.060994 8 C 0.835006 9.598073 1.741135 -1.640172 -0.630901 0.003044 9 C -1.235200 1.741135 14.737805 -4.275182 0.827983 -0.009084 10 C 0.975817 -1.640172 -4.275182 16.482641 -0.112124 -0.028489 11 C -2.111461 -0.630901 0.827983 -0.112124 8.063494 0.352691 12 H 0.060994 0.003044 -0.009084 -0.028489 0.352691 0.442436 13 C 0.079812 -0.074924 -0.332445 -0.979848 0.499131 -0.037468 14 C -0.026563 0.247323 -1.003126 -0.344727 -0.325785 -0.011989 15 C -0.534435 -1.958790 -0.486937 0.400326 0.649923 -0.010169 16 H -0.002686 0.003380 0.001159 0.001192 -0.000079 0.000000 17 H 0.060994 0.003044 0.002949 0.020035 0.003841 0.000002 18 H 0.003944 0.033362 0.016833 -0.002535 -0.000384 0.000000 19 H 0.002319 -0.001639 0.000748 0.001011 0.000143 0.000000 20 H -0.002686 0.003380 0.010307 0.023820 -0.062606 -0.004728 21 H 0.002319 -0.001639 0.028936 0.006509 -0.004775 -0.000130 22 H 0.003944 0.033362 -0.020697 -0.016463 -0.012224 0.000035 23 O -0.018030 0.402833 -0.159662 -0.302459 -0.012083 0.000010 24 O 0.668920 -0.080075 -0.306897 -0.154746 0.101506 0.006734 13 14 15 16 17 18 1 C -0.005118 -0.005117 -0.054353 0.398111 -0.037468 -0.012944 2 C -0.062146 -0.031111 -0.031552 -0.062606 0.352691 -0.012224 3 C 0.126256 -0.204849 -1.109431 0.023820 -0.028489 -0.016463 4 C -0.215811 0.190120 -0.069662 0.010307 -0.009084 -0.020697 5 C -0.054353 -0.063036 -0.183777 -0.007727 -0.010169 0.367079 6 C -0.005117 -0.014225 -0.063036 -0.008284 -0.011989 -0.016955 7 C 0.079812 -0.026563 -0.534435 -0.002686 0.060994 0.003944 8 C -0.074924 0.247323 -1.958790 0.003380 0.003044 0.033362 9 C -0.332445 -1.003126 -0.486937 0.001159 0.002949 0.016833 10 C -0.979848 -0.344727 0.400326 0.001192 0.020035 -0.002535 11 C 0.499131 -0.325785 0.649923 -0.000079 0.003841 -0.000384 12 H -0.037468 -0.011989 -0.010169 0.000000 0.000002 0.000000 13 C 6.699489 0.781473 -0.394986 -0.000006 0.000255 -0.000118 14 C 0.781473 6.686504 0.136868 0.000009 0.000029 0.000293 15 C -0.394986 0.136868 9.175615 0.000157 -0.000487 0.005304 16 H -0.000006 0.000009 0.000157 0.447512 -0.004728 -0.000123 17 H 0.000255 0.000029 -0.000487 -0.004728 0.442436 0.000035 18 H -0.000118 0.000293 0.005304 -0.000123 0.000035 0.447227 19 H 0.000012 -0.000012 -0.000160 -0.005102 -0.000130 -0.004496 20 H 0.398111 -0.008284 -0.007727 0.000000 0.000000 0.000000 21 H -0.009504 0.388140 -0.054847 0.000000 0.000000 0.000000 22 H -0.012944 -0.016955 0.367079 0.000000 0.000000 0.000007 23 O 0.000962 0.072940 0.153169 -0.000002 0.000010 0.008437 24 O 0.076197 -0.003938 -0.007403 0.000071 0.006734 -0.000002 19 20 21 22 23 24 1 C -0.009504 -0.000006 0.000012 -0.000118 0.000962 0.076197 2 C -0.004775 -0.000079 0.000143 -0.000384 -0.012083 0.101506 3 C 0.006509 0.001192 0.001011 -0.002535 -0.302459 -0.154746 4 C 0.028936 0.001159 0.000748 0.016833 -0.159662 -0.306897 5 C -0.054847 0.000157 -0.000160 0.005304 0.153169 -0.007403 6 C 0.388140 0.000009 -0.000012 0.000293 0.072940 -0.003938 7 C 0.002319 -0.002686 0.002319 0.003944 -0.018030 0.668920 8 C -0.001639 0.003380 -0.001639 0.033362 0.402833 -0.080075 9 C 0.000748 0.010307 0.028936 -0.020697 -0.159662 -0.306897 10 C 0.001011 0.023820 0.006509 -0.016463 -0.302459 -0.154746 11 C 0.000143 -0.062606 -0.004775 -0.012224 -0.012083 0.101506 12 H 0.000000 -0.004728 -0.000130 0.000035 0.000010 0.006734 13 C 0.000012 0.398111 -0.009504 -0.012944 0.000962 0.076197 14 C -0.000012 -0.008284 0.388140 -0.016955 0.072940 -0.003938 15 C -0.000160 -0.007727 -0.054847 0.367079 0.153169 -0.007403 16 H -0.005102 0.000000 0.000000 0.000000 -0.000002 0.000071 17 H -0.000130 0.000000 0.000000 0.000000 0.000010 0.006734 18 H -0.004496 0.000000 0.000000 0.000007 0.008437 -0.000002 19 H 0.445465 0.000000 0.000000 0.000000 -0.000010 0.000000 20 H 0.000000 0.447512 -0.005102 -0.000123 -0.000002 0.000071 21 H 0.000000 -0.005102 0.445465 -0.004496 -0.000010 0.000000 22 H 0.000000 -0.000123 -0.004496 0.447227 0.008437 -0.000002 23 O -0.000010 -0.000002 -0.000010 0.008437 8.082944 -0.000015 24 O 0.000000 0.000071 0.000000 -0.000002 -0.000015 8.324429 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.145993 0.082168 -0.093853 0.054225 0.041872 -0.033503 2 C 0.082168 0.064323 -0.002849 0.005262 0.122684 -0.069553 3 C -0.093853 -0.002849 0.203918 0.408901 0.199103 -0.091672 4 C 0.054225 0.005262 0.408901 0.424998 0.094708 -0.120630 5 C 0.041872 0.122684 0.199103 0.094708 0.620570 -0.355591 6 C -0.033503 -0.069553 -0.091672 -0.120630 -0.355591 0.172074 7 C 0.017447 0.039214 0.001251 -0.007951 0.040986 -0.029971 8 C -0.027027 -0.093542 -0.025626 -0.072865 -0.401188 0.259637 9 C 0.001388 -0.035602 -0.148965 -0.584833 -0.159865 0.098283 10 C -0.039254 -0.054753 -0.232478 -0.148965 -0.039775 0.074347 11 C -0.020650 -0.071401 -0.054753 -0.035602 -0.028140 0.019211 12 H 0.000078 0.000514 -0.000310 0.000027 -0.000002 -0.000026 13 C -0.003620 -0.020650 -0.039254 0.001388 -0.001240 0.003918 14 C 0.003918 0.019211 0.074347 0.098283 0.012039 -0.011097 15 C -0.001240 -0.028140 -0.039775 -0.159865 -0.015587 0.012039 16 H -0.003631 0.000015 0.002497 -0.001591 0.000639 0.001810 17 H -0.000980 -0.003988 0.001277 0.004317 -0.002040 0.000159 18 H 0.000173 -0.001715 -0.011732 -0.004882 -0.015689 0.004559 19 H 0.000817 -0.000071 0.001528 -0.002412 -0.003773 0.004577 20 H -0.000001 -0.000016 0.000031 0.000024 0.000010 0.000001 21 H 0.000000 0.000000 0.000000 -0.000077 -0.000017 0.000001 22 H 0.000045 0.000385 0.002334 0.007208 0.000229 -0.000421 23 O -0.000816 -0.003461 -0.031676 -0.059210 0.013197 0.022629 24 O -0.005040 -0.002606 -0.014928 0.013819 0.000316 -0.000011 7 8 9 10 11 12 1 C 0.017447 -0.027027 0.001388 -0.039254 -0.020650 0.000078 2 C 0.039214 -0.093542 -0.035602 -0.054753 -0.071401 0.000514 3 C 0.001251 -0.025626 -0.148965 -0.232478 -0.054753 -0.000310 4 C -0.007951 -0.072865 -0.584833 -0.148965 -0.035602 0.000027 5 C 0.040986 -0.401188 -0.159865 -0.039775 -0.028140 -0.000002 6 C -0.029971 0.259637 0.098283 0.074347 0.019211 -0.000026 7 C -0.032453 -0.077362 -0.007951 0.001251 0.039214 -0.000671 8 C -0.077362 1.301372 -0.072865 -0.025626 -0.093542 0.001568 9 C -0.007951 -0.072865 0.424998 0.408901 0.005262 0.004317 10 C 0.001251 -0.025626 0.408901 0.203918 -0.002849 0.001277 11 C 0.039214 -0.093542 0.005262 -0.002849 0.064323 -0.003988 12 H -0.000671 0.001568 0.004317 0.001277 -0.003988 0.002641 13 C 0.017447 -0.027027 0.054225 -0.093853 0.082168 -0.000980 14 C -0.029971 0.259637 -0.120630 -0.091672 -0.069553 0.000159 15 C 0.040986 -0.401188 0.094708 0.199103 0.122684 -0.002040 16 H 0.000193 -0.000074 0.000024 0.000031 -0.000016 0.000000 17 H -0.000671 0.001568 0.000027 -0.000310 0.000514 -0.000001 18 H -0.000699 0.020485 0.007208 0.002334 0.000385 0.000000 19 H 0.000052 -0.000824 -0.000077 0.000000 0.000000 0.000000 20 H 0.000193 -0.000074 -0.001591 0.002497 0.000015 -0.000016 21 H 0.000052 -0.000824 -0.002412 0.001528 -0.000071 0.000002 22 H -0.000699 0.020485 -0.004882 -0.011732 -0.001715 0.000000 23 O -0.003591 -0.043583 -0.059210 -0.031676 -0.003461 -0.000002 24 O -0.027964 0.002687 0.013819 -0.014928 -0.002606 -0.000323 13 14 15 16 17 18 1 C -0.003620 0.003918 -0.001240 -0.003631 -0.000980 0.000173 2 C -0.020650 0.019211 -0.028140 0.000015 -0.003988 -0.001715 3 C -0.039254 0.074347 -0.039775 0.002497 0.001277 -0.011732 4 C 0.001388 0.098283 -0.159865 -0.001591 0.004317 -0.004882 5 C -0.001240 0.012039 -0.015587 0.000639 -0.002040 -0.015689 6 C 0.003918 -0.011097 0.012039 0.001810 0.000159 0.004559 7 C 0.017447 -0.029971 0.040986 0.000193 -0.000671 -0.000699 8 C -0.027027 0.259637 -0.401188 -0.000074 0.001568 0.020485 9 C 0.054225 -0.120630 0.094708 0.000024 0.000027 0.007208 10 C -0.093853 -0.091672 0.199103 0.000031 -0.000310 0.002334 11 C 0.082168 -0.069553 0.122684 -0.000016 0.000514 0.000385 12 H -0.000980 0.000159 -0.002040 0.000000 -0.000001 0.000000 13 C 0.145993 -0.033503 0.041872 -0.000001 0.000078 0.000045 14 C -0.033503 0.172074 -0.355591 0.000001 -0.000026 -0.000421 15 C 0.041872 -0.355591 0.620570 0.000010 -0.000002 0.000229 16 H -0.000001 0.000001 0.000010 -0.005798 -0.000016 0.000007 17 H 0.000078 -0.000026 -0.000002 -0.000016 0.002641 0.000000 18 H 0.000045 -0.000421 0.000229 0.000007 0.000000 -0.006265 19 H 0.000000 0.000001 -0.000017 -0.000036 0.000002 -0.000020 20 H -0.003631 0.001810 0.000639 0.000000 0.000000 0.000000 21 H 0.000817 0.004577 -0.003773 0.000000 0.000000 0.000000 22 H 0.000173 0.004559 -0.015689 0.000000 0.000000 -0.000012 23 O -0.000816 0.022629 0.013197 0.000000 -0.000002 0.002398 24 O -0.005040 -0.000011 0.000316 -0.000002 -0.000323 -0.000002 19 20 21 22 23 24 1 C 0.000817 -0.000001 0.000000 0.000045 -0.000816 -0.005040 2 C -0.000071 -0.000016 0.000000 0.000385 -0.003461 -0.002606 3 C 0.001528 0.000031 0.000000 0.002334 -0.031676 -0.014928 4 C -0.002412 0.000024 -0.000077 0.007208 -0.059210 0.013819 5 C -0.003773 0.000010 -0.000017 0.000229 0.013197 0.000316 6 C 0.004577 0.000001 0.000001 -0.000421 0.022629 -0.000011 7 C 0.000052 0.000193 0.000052 -0.000699 -0.003591 -0.027964 8 C -0.000824 -0.000074 -0.000824 0.020485 -0.043583 0.002687 9 C -0.000077 -0.001591 -0.002412 -0.004882 -0.059210 0.013819 10 C 0.000000 0.002497 0.001528 -0.011732 -0.031676 -0.014928 11 C 0.000000 0.000015 -0.000071 -0.001715 -0.003461 -0.002606 12 H 0.000000 -0.000016 0.000002 0.000000 -0.000002 -0.000323 13 C 0.000000 -0.003631 0.000817 0.000173 -0.000816 -0.005040 14 C 0.000001 0.001810 0.004577 0.004559 0.022629 -0.000011 15 C -0.000017 0.000639 -0.003773 -0.015689 0.013197 0.000316 16 H -0.000036 0.000000 0.000000 0.000000 0.000000 -0.000002 17 H 0.000002 0.000000 0.000000 0.000000 -0.000002 -0.000323 18 H -0.000020 0.000000 0.000000 -0.000012 0.002398 -0.000002 19 H 0.002401 0.000000 0.000000 0.000000 0.000033 0.000000 20 H 0.000000 -0.005798 -0.000036 0.000007 0.000000 -0.000002 21 H 0.000000 -0.000036 0.002401 -0.000020 0.000033 0.000000 22 H 0.000000 0.000007 -0.000020 -0.006265 0.002398 -0.000002 23 O 0.000033 0.000000 0.000033 0.002398 1.170907 -0.000069 24 O 0.000000 -0.000002 0.000000 -0.000002 -0.000069 0.221330 Mulliken charges and spin densities: 1 2 1 C -0.476908 0.118507 2 C 0.174339 -0.054573 3 C 0.066276 0.107314 4 C 0.224687 -0.085722 5 C 0.079312 0.123446 6 C -0.443982 -0.039231 7 C -0.375186 -0.021671 8 C -0.199471 0.504205 9 C 0.224687 -0.085722 10 C 0.066276 0.107314 11 C 0.174339 -0.054573 12 H 0.209487 0.002223 13 C -0.476908 0.118507 14 C -0.443982 -0.039231 15 C 0.079312 0.123446 16 H 0.205625 -0.005938 17 H 0.209487 0.002223 18 H 0.204421 -0.003613 19 H 0.207391 0.002181 20 H 0.205625 -0.005938 21 H 0.207391 0.002181 22 H 0.204421 -0.003613 23 O 0.009665 1.009848 24 O -0.336303 0.178430 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.271283 0.112569 2 C 0.383826 -0.052350 3 C 0.066276 0.107314 4 C 0.224687 -0.085722 5 C 0.283733 0.119833 6 C -0.236592 -0.037050 7 C -0.375186 -0.021671 8 C -0.199471 0.504205 9 C 0.224687 -0.085722 10 C 0.066276 0.107314 11 C 0.383826 -0.052350 13 C -0.271283 0.112569 14 C -0.236592 -0.037050 15 C 0.283733 0.119833 23 O 0.009665 1.009848 24 O -0.336303 0.178430 Electronic spatial extent (au): = 3275.0989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.2788 Tot= 4.2788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1287 YY= -61.7251 ZZ= -96.9463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8620 YY= 23.5416 ZZ= -11.6796 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -41.1076 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1981 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.3701 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.8094 YYYY= -2502.3892 ZZZZ= -1316.3009 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -618.1699 XXZZ= -233.0348 YYZZ= -612.6345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.783957121540D+02 E-N=-3.560485529148D+03 KE= 6.859013628375D+02 Symmetry A KE= 4.355422089234D+02 Symmetry B KE= 2.503591539141D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01467 8.24461 2.94188 2.75010 2 C(13) -0.00916 -5.14901 -1.83730 -1.71753 3 C(13) 0.01829 10.28077 3.66843 3.42930 4 C(13) 0.02281 12.82101 4.57486 4.27663 5 C(13) 0.01240 6.96886 2.48666 2.32456 6 C(13) -0.01155 -6.49059 -2.31601 -2.16503 7 C(13) -0.01283 -7.21221 -2.57350 -2.40574 8 C(13) 0.02787 15.66450 5.58948 5.22512 9 C(13) 0.02281 12.82101 4.57486 4.27663 10 C(13) 0.01829 10.28077 3.66843 3.42930 11 C(13) -0.00916 -5.14901 -1.83730 -1.71753 12 H(1) 0.00083 1.86519 0.66555 0.62216 13 C(13) 0.01467 8.24461 2.94188 2.75010 14 C(13) -0.01155 -6.49059 -2.31601 -2.16503 15 C(13) 0.01240 6.96886 2.48666 2.32456 16 H(1) -0.00181 -4.05221 -1.44593 -1.35167 17 H(1) 0.00083 1.86519 0.66555 0.62216 18 H(1) -0.00138 -3.08447 -1.10061 -1.02887 19 H(1) 0.00082 1.83838 0.65598 0.61322 20 H(1) -0.00181 -4.05221 -1.44593 -1.35167 21 H(1) 0.00082 1.83838 0.65598 0.61322 22 H(1) -0.00138 -3.08447 -1.10061 -1.02887 23 O(17) 0.12889 -39.06656 -13.93992 -13.03120 24 O(17) 0.04081 -12.37013 -4.41397 -4.12623 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.110862 -0.052860 -0.058002 2 Atom -0.046071 0.027566 0.018505 3 Atom 0.114809 -0.063847 -0.050963 4 Atom -0.110541 0.075854 0.034687 5 Atom 0.088037 -0.042460 -0.045576 6 Atom -0.045675 0.025535 0.020140 7 Atom -0.002598 -0.013237 0.015834 8 Atom 0.448311 -0.247028 -0.201284 9 Atom -0.110541 0.075854 0.034687 10 Atom 0.114809 -0.063847 -0.050963 11 Atom -0.046071 0.027566 0.018505 12 Atom -0.004656 0.005385 -0.000729 13 Atom 0.110862 -0.052860 -0.058002 14 Atom -0.045675 0.025535 0.020140 15 Atom 0.088037 -0.042460 -0.045576 16 Atom -0.002162 0.007269 -0.005107 17 Atom -0.004656 0.005385 -0.000729 18 Atom -0.015637 0.017531 -0.001894 19 Atom -0.003491 0.004249 -0.000758 20 Atom -0.002162 0.007269 -0.005107 21 Atom -0.003491 0.004249 -0.000758 22 Atom -0.015637 0.017531 -0.001894 23 Atom -1.103836 3.303620 -2.199784 24 Atom 0.740110 -0.359737 -0.380373 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.004059 2 Atom 0.000000 0.000000 0.004787 3 Atom 0.000000 0.000000 0.008732 4 Atom 0.000000 0.000000 0.075461 5 Atom 0.000000 0.000000 0.005229 6 Atom 0.000000 0.000000 0.004657 7 Atom 0.000000 0.000000 0.000000 8 Atom -0.000001 0.000000 0.000000 9 Atom 0.000000 0.000000 -0.075461 10 Atom 0.000000 0.000000 -0.008732 11 Atom 0.000000 0.000000 -0.004787 12 Atom 0.000000 0.000000 -0.000933 13 Atom 0.000000 0.000000 -0.004059 14 Atom 0.000000 0.000000 -0.004657 15 Atom 0.000000 0.000000 -0.005229 16 Atom 0.000000 0.000000 0.007966 17 Atom 0.000000 0.000000 0.000933 18 Atom 0.000000 0.000000 0.001503 19 Atom 0.000000 0.000000 0.003135 20 Atom 0.000000 0.000000 -0.007966 21 Atom 0.000000 0.000000 -0.003135 22 Atom 0.000000 0.000000 -0.001503 23 Atom 0.000004 0.000000 0.000000 24 Atom -0.000001 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0602 -8.083 -2.884 -2.696 0.0000 -0.4821 0.8761 1 C(13) Bbb -0.0506 -6.794 -2.424 -2.266 0.0000 0.8761 0.4821 Bcc 0.1109 14.877 5.308 4.962 1.0000 0.0000 0.0000 Baa -0.0461 -6.182 -2.206 -2.062 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0164 2.207 0.787 0.736 0.0000 -0.3954 0.9185 Bcc 0.0296 3.976 1.419 1.326 0.0000 0.9185 0.3954 Baa -0.0683 -9.159 -3.268 -3.055 0.0000 0.8927 -0.4507 3 C(13) Bbb -0.0466 -6.247 -2.229 -2.084 0.0000 0.4507 0.8927 Bcc 0.1148 15.406 5.497 5.139 1.0000 0.0000 0.0000 Baa -0.1105 -14.834 -5.293 -4.948 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0229 -3.079 -1.099 -1.027 0.0000 -0.6070 0.7947 Bcc 0.1335 17.913 6.392 5.975 0.0000 0.7947 0.6070 Baa -0.0495 -6.639 -2.369 -2.215 0.0000 -0.5977 0.8017 5 C(13) Bbb -0.0386 -5.175 -1.846 -1.726 0.0000 0.8017 0.5977 Bcc 0.0880 11.814 4.215 3.941 1.0000 0.0000 0.0000 Baa -0.0457 -6.129 -2.187 -2.044 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0175 2.342 0.836 0.781 0.0000 -0.4994 0.8664 Bcc 0.0282 3.787 1.351 1.263 0.0000 0.8664 0.4994 Baa -0.0132 -1.776 -0.634 -0.592 0.0000 1.0000 0.0000 7 C(13) Bbb -0.0026 -0.349 -0.124 -0.116 1.0000 0.0000 0.0000 Bcc 0.0158 2.125 0.758 0.709 0.0000 0.0000 1.0000 Baa -0.2470 -33.149 -11.828 -11.057 0.0000 1.0000 0.0000 8 C(13) Bbb -0.2013 -27.010 -9.638 -9.010 0.0000 0.0000 1.0000 Bcc 0.4483 60.159 21.466 20.067 1.0000 0.0000 0.0000 Baa -0.1105 -14.834 -5.293 -4.948 1.0000 0.0000 0.0000 9 C(13) Bbb -0.0229 -3.079 -1.099 -1.027 0.0000 0.6070 0.7947 Bcc 0.1335 17.913 6.392 5.975 0.0000 0.7947 -0.6070 Baa -0.0683 -9.159 -3.268 -3.055 0.0000 0.8927 0.4507 10 C(13) Bbb -0.0466 -6.247 -2.229 -2.084 0.0000 -0.4507 0.8927 Bcc 0.1148 15.406 5.497 5.139 1.0000 0.0000 0.0000 Baa -0.0461 -6.182 -2.206 -2.062 1.0000 0.0000 0.0000 11 C(13) Bbb 0.0164 2.207 0.787 0.736 0.0000 0.3954 0.9185 Bcc 0.0296 3.976 1.419 1.326 0.0000 0.9185 -0.3954 Baa -0.0047 -2.484 -0.887 -0.829 1.0000 0.0000 0.0000 12 H(1) Bbb -0.0009 -0.463 -0.165 -0.155 0.0000 0.1476 0.9890 Bcc 0.0055 2.948 1.052 0.983 0.0000 0.9890 -0.1476 Baa -0.0602 -8.083 -2.884 -2.696 0.0000 0.4821 0.8761 13 C(13) Bbb -0.0506 -6.794 -2.424 -2.266 0.0000 0.8761 -0.4821 Bcc 0.1109 14.877 5.308 4.962 1.0000 0.0000 0.0000 Baa -0.0457 -6.129 -2.187 -2.044 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0175 2.342 0.836 0.781 0.0000 0.4994 0.8664 Bcc 0.0282 3.787 1.351 1.263 0.0000 0.8664 -0.4994 Baa -0.0495 -6.639 -2.369 -2.215 0.0000 0.5977 0.8017 15 C(13) Bbb -0.0386 -5.175 -1.846 -1.726 0.0000 0.8017 -0.5977 Bcc 0.0880 11.814 4.215 3.941 1.0000 0.0000 0.0000 Baa -0.0090 -4.805 -1.715 -1.603 0.0000 -0.4396 0.8982 16 H(1) Bbb -0.0022 -1.153 -0.412 -0.385 1.0000 0.0000 0.0000 Bcc 0.0112 5.959 2.126 1.988 0.0000 0.8982 0.4396 Baa -0.0047 -2.484 -0.887 -0.829 1.0000 0.0000 0.0000 17 H(1) Bbb -0.0009 -0.463 -0.165 -0.155 0.0000 -0.1476 0.9890 Bcc 0.0055 2.948 1.052 0.983 0.0000 0.9890 0.1476 Baa -0.0156 -8.343 -2.977 -2.783 1.0000 0.0000 0.0000 18 H(1) Bbb -0.0020 -1.072 -0.383 -0.358 0.0000 -0.0767 0.9971 Bcc 0.0176 9.415 3.360 3.141 0.0000 0.9971 0.0767 Baa -0.0035 -1.863 -0.665 -0.621 1.0000 0.0000 0.0000 19 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 0.0000 -0.4336 0.9011 Bcc 0.0058 3.072 1.096 1.025 0.0000 0.9011 0.4336 Baa -0.0090 -4.805 -1.715 -1.603 0.0000 0.4396 0.8982 20 H(1) Bbb -0.0022 -1.153 -0.412 -0.385 1.0000 0.0000 0.0000 Bcc 0.0112 5.959 2.126 1.988 0.0000 0.8982 -0.4396 Baa -0.0035 -1.863 -0.665 -0.621 1.0000 0.0000 0.0000 21 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 0.0000 0.4336 0.9011 Bcc 0.0058 3.072 1.096 1.025 0.0000 0.9011 -0.4336 Baa -0.0156 -8.343 -2.977 -2.783 1.0000 0.0000 0.0000 22 H(1) Bbb -0.0020 -1.072 -0.383 -0.358 0.0000 0.0767 0.9971 Bcc 0.0176 9.415 3.360 3.141 0.0000 0.9971 -0.0767 Baa -2.1998 159.175 56.798 53.095 0.0000 0.0000 1.0000 23 O(17) Bbb -1.1038 79.873 28.501 26.643 1.0000 0.0000 0.0000 Bcc 3.3036 -239.048 -85.298 -79.738 0.0000 1.0000 0.0000 Baa -0.3804 27.524 9.821 9.181 0.0000 0.0000 1.0000 24 O(17) Bbb -0.3597 26.030 9.288 8.683 0.0000 1.0000 0.0000 Bcc 0.7401 -53.554 -19.109 -17.864 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 13:07:15 2025, MaxMem= 1610612736 cpu: 14.2 (Enter /home/prog/g09/l9999.exe) 1\1\GINC-ALMANZOR\SP\UM062X\Gen\C14H8O2(3)\MANU\31-Oct-2025\0\\#p m062 x gen integral=grid=ultrafine scrf(SMD,solvent=acetonitrile)\\Title Ca rd Required\\0,3\C,0,3.677655,0.691143,-0.000013\C,0,2.483506,1.388734 ,-0.000009\C,0,1.255532,0.710992,-0.000004\C,0,1.25482,-0.705474,-0.00 0004\C,0,2.481192,-1.410906,-0.000009\C,0,3.671937,-0.715733,-0.000013 \C,0,0.,1.479551,0.\C,0,0.,-1.391637,0.\C,0,-1.25482,-0.705474,0.00000 4\C,0,-1.255532,0.710992,0.000004\C,0,-2.483506,1.388734,0.000009\H,0, -2.470684,2.473711,0.000009\C,0,-3.677655,0.691143,0.000013\C,0,-3.671 937,-0.715733,0.000013\C,0,-2.481192,-1.410906,0.000008\H,0,4.620779,1 .227042,-0.000017\H,0,2.470684,2.473711,-0.000009\H,0,2.482275,-2.4969 21,-0.000009\H,0,4.610549,-1.260105,-0.000017\H,0,-4.620779,1.227042,0 .000017\H,0,-4.610549,-1.260105,0.000016\H,0,-2.482275,-2.496921,0.000 008\O,0,0.,-2.707444,0.\O,0,0.,2.717441,0.\\Version=AM64L-G09RevD.01\S tate=3-A\HF=-688.5970602\S2=2.032287\S2-1=0.\S2A=2.000535\RMSD=6.691e- 09\Dipole=0.,-1.683414,0.\Quadrupole=17.5026136,-8.6834933,-8.8191203, 0.,-0.0001024,0.\PG=C02 [C2(O1C1C1O1),X(C12H8)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 1 hours 34 minutes 17.7 seconds. File lengths (MBytes): RWF= 213 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 31 13:07:15 2025.