Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/588095/Gau-5150.inp" -scrdir="/global/work/lluisas/588095/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 5151. 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: EM64L-G09RevD.01 24-Apr-2013 13-Oct-2017 ****************************************** %LindaWorkers=cib61-3 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/H-iPr-Int42-assisted-TS-A-7-freq -tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib61-3.ibnet'" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/genecp scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Oct 13 12:39:45 2017, MaxMem= 2097152000 cpu: 1.9 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------------------- Benchmark H H Intermediate PBE(0) D3 singlet -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 1.03217 -0.64893 -0.13583 H 1.99582 -1.73096 0.25788 P -0.41709 -2.34812 -0.11178 P 2.79921 0.62982 0.36959 O 1.81738 -0.98289 -2.8921 N 0.571 -0.49161 1.90124 H -0.21271 0.17957 1.9675 N -0.52686 0.79238 -0.59889 C 1.4929 -0.84612 -1.77551 C -1.0238 -2.3417 1.63747 H -1.92476 -1.71027 1.66152 H -1.31138 -3.34199 1.98697 C 0.05666 -1.73964 2.50713 H -0.32588 -1.52731 3.51793 H 0.9051 -2.43009 2.60966 C 1.63405 0.05133 2.77754 H 2.30917 -0.77649 3.0284 H 1.18349 0.40279 3.71907 C 2.39599 1.16331 2.09295 H 3.28469 1.45315 2.66907 H 1.76126 2.05696 1.99172 C 0.20183 -4.08243 -0.39964 H -0.70015 -4.7144 -0.38208 C 1.14018 -4.56332 0.7003 H 1.4495 -5.59581 0.4895 H 0.67431 -4.5587 1.69263 H 2.05148 -3.94981 0.74386 C 0.88156 -4.21346 -1.7573 H 1.81742 -3.6392 -1.78057 H 0.25564 -3.86863 -2.58846 H 1.13615 -5.26447 -1.94849 C -2.03078 -2.22048 -1.04016 H -2.43825 -1.29225 -0.60645 C -1.88528 -2.02054 -2.54335 H -1.57536 -2.94537 -3.04715 H -1.15765 -1.24194 -2.80874 H -2.85437 -1.73074 -2.97372 C -3.02015 -3.34091 -0.7433 H -4.00178 -3.08523 -1.16677 H -3.16326 -3.51179 0.33053 H -2.70623 -4.28848 -1.20182 C 4.46194 -0.22591 0.45503 H 5.19987 0.59111 0.50415 C 4.63703 -1.09634 1.69327 H 3.89443 -1.90661 1.72078 H 4.56732 -0.52976 2.62913 H 5.62964 -1.56616 1.67016 C 4.73132 -1.05721 -0.79625 H 5.76431 -1.43004 -0.77591 H 4.59884 -0.49808 -1.72908 H 4.065 -1.9303 -0.83322 C 3.20179 2.2563 -0.45302 H 2.21662 2.72904 -0.53769 C 4.089 3.17753 0.37639 H 5.0795 2.74276 0.56978 H 3.63825 3.44179 1.34028 H 4.24809 4.11625 -0.17333 C 3.76051 2.08515 -1.8603 H 3.77599 3.0584 -2.3701 H 3.16216 1.40053 -2.47488 H 4.79429 1.7138 -1.84308 C -0.22082 2.1713 -0.76773 C 0.14957 2.6665 -2.01997 H 0.18239 1.98846 -2.87414 C 0.48989 4.00877 -2.16668 H 0.78307 4.38403 -3.14543 C 0.46001 4.8671 -1.06734 H 0.72626 5.9155 -1.1827 C 0.06855 4.37287 0.17805 H 0.02421 5.03874 1.03795 C -0.27532 3.03215 0.33267 H -0.59674 2.63881 1.29909 H -0.85807 0.42822 -1.49061 H -1.33528 0.72075 0.05224 C -5.74335 0.52333 -1.4089 C -4.48325 0.53857 -0.82301 C -4.29062 0.94586 0.51363 C -5.43127 1.39363 1.21571 C -6.69251 1.36936 0.62576 C -6.86684 0.92641 -0.68514 H -5.84723 0.19841 -2.44353 H -3.60916 0.24283 -1.40364 H -5.32887 1.79035 2.22372 H -7.55084 1.72018 1.19754 H -7.85447 0.91706 -1.14109 N -2.99384 0.93663 1.01406 C -2.78419 0.90564 2.31978 H -3.6604 0.74636 2.99063 O -1.65603 1.00685 2.86233 NAtoms= 89 NQM= 89 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= 56 1 31 31 16 14 1 14 12 12 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 14.0030740 1.0078250 14.0030740 12.0000000 12.0000000 NucSpn= 0 1 1 1 0 2 1 2 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 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.4037610 2.7928460 0.4037610 0.0000000 0.0000000 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 7.0000000 1.0000000 7.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 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= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 12 1 12 1 12 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 0 1 0 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= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 1 1 12 12 12 12 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 1 1 1 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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 1 1 1 1 14 12 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 2 0 1 0 AtZEff= 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 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 7.0000000 6.0000000 1.0000000 8.0000000 Leave Link 101 at Fri Oct 13 12:39:45 2017, MaxMem= 2097152000 cpu: 1.7 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C30H51FeN3O2P2 Framework group C1[X(C30H51FeN3O2P2)] Deg. of freedom 261 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -1.032170 0.648930 -0.135828 2 1 0 -1.995817 1.730962 0.257876 3 15 0 0.417090 2.348120 -0.111776 4 15 0 -2.799206 -0.629818 0.369590 5 8 0 -1.817383 0.982892 -2.892099 6 7 0 -0.570995 0.491605 1.901237 7 1 0 0.212711 -0.179566 1.967503 8 7 0 0.526857 -0.792378 -0.598888 9 6 0 -1.492896 0.846121 -1.775508 10 6 0 1.023797 2.341702 1.637473 11 1 0 1.924758 1.710273 1.661517 12 1 0 1.311379 3.341994 1.986974 13 6 0 -0.056659 1.739642 2.507133 14 1 0 0.325875 1.527313 3.517934 15 1 0 -0.905099 2.430085 2.609658 16 6 0 -1.634045 -0.051325 2.777537 17 1 0 -2.309173 0.776493 3.028404 18 1 0 -1.183492 -0.402788 3.719065 19 6 0 -2.395990 -1.163307 2.092949 20 1 0 -3.284690 -1.453147 2.669070 21 1 0 -1.761255 -2.056964 1.991723 22 6 0 -0.201828 4.082432 -0.399639 23 1 0 0.700147 4.714403 -0.382079 24 6 0 -1.140179 4.563315 0.700304 25 1 0 -1.449498 5.595814 0.489501 26 1 0 -0.674309 4.558697 1.692633 27 1 0 -2.051476 3.949805 0.743863 28 6 0 -0.881555 4.213460 -1.757295 29 1 0 -1.817421 3.639201 -1.780571 30 1 0 -0.255639 3.868625 -2.588459 31 1 0 -1.136147 5.264472 -1.948491 32 6 0 2.030782 2.220477 -1.040161 33 1 0 2.438253 1.292249 -0.606452 34 6 0 1.885276 2.020543 -2.543347 35 1 0 1.575358 2.945370 -3.047147 36 1 0 1.157647 1.241937 -2.808735 37 1 0 2.854366 1.730737 -2.973724 38 6 0 3.020153 3.340906 -0.743300 39 1 0 4.001776 3.085230 -1.166769 40 1 0 3.163259 3.511790 0.330529 41 1 0 2.706229 4.288477 -1.201819 42 6 0 -4.461939 0.225908 0.455032 43 1 0 -5.199870 -0.591109 0.504151 44 6 0 -4.637029 1.096341 1.693265 45 1 0 -3.894431 1.906608 1.720784 46 1 0 -4.567322 0.529764 2.629132 47 1 0 -5.629636 1.566156 1.670161 48 6 0 -4.731324 1.057206 -0.796253 49 1 0 -5.764307 1.430042 -0.775909 50 1 0 -4.598842 0.498082 -1.729077 51 1 0 -4.065000 1.930302 -0.833218 52 6 0 -3.201787 -2.256303 -0.453020 53 1 0 -2.216623 -2.729038 -0.537690 54 6 0 -4.089001 -3.177528 0.376393 55 1 0 -5.079502 -2.742760 0.569782 56 1 0 -3.638253 -3.441788 1.340279 57 1 0 -4.248087 -4.116249 -0.173331 58 6 0 -3.760511 -2.085154 -1.860298 59 1 0 -3.775992 -3.058396 -2.370099 60 1 0 -3.162160 -1.400531 -2.474883 61 1 0 -4.794292 -1.713803 -1.843082 62 6 0 0.220820 -2.171296 -0.767728 63 6 0 -0.149571 -2.666499 -2.019972 64 1 0 -0.182390 -1.988459 -2.874135 65 6 0 -0.489886 -4.008774 -2.166680 66 1 0 -0.783073 -4.384025 -3.145429 67 6 0 -0.460006 -4.867103 -1.067338 68 1 0 -0.726264 -5.915500 -1.182697 69 6 0 -0.068551 -4.372871 0.178051 70 1 0 -0.024210 -5.038736 1.037951 71 6 0 0.275318 -3.032153 0.332667 72 1 0 0.596741 -2.638805 1.299087 73 1 0 0.858067 -0.428218 -1.490609 74 1 0 1.335282 -0.720745 0.052244 75 6 0 5.743347 -0.523325 -1.408902 76 6 0 4.483250 -0.538569 -0.823005 77 6 0 4.290621 -0.945862 0.513627 78 6 0 5.431274 -1.393629 1.215711 79 6 0 6.692514 -1.369360 0.625756 80 6 0 6.866835 -0.926406 -0.685141 81 1 0 5.847234 -0.198411 -2.443532 82 1 0 3.609158 -0.242834 -1.403635 83 1 0 5.328870 -1.790352 2.223715 84 1 0 7.550836 -1.720178 1.197535 85 1 0 7.854472 -0.917055 -1.141087 86 7 0 2.993836 -0.936633 1.014065 87 6 0 2.784188 -0.905635 2.319779 88 1 0 3.660397 -0.746360 2.990626 89 8 0 1.656034 -1.006848 2.862327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1169908 0.0779816 0.0618502 Leave Link 202 at Fri Oct 13 12:39:45 2017, MaxMem= 2097152000 cpu: 0.2 (Enter /global/apps/Gaussian/09.d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 1 1.00 Exponent= 6.4220000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8260000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.1350000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0210000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.6300000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.9480000000D+01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.3890000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.7950000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.4000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.2000000000D-02 Coefficients= 1.0000000000D+00 D 3 1.00 Exponent= 3.7080000000D+01 Coefficients= 3.2900000000D-02 Exponent= 1.0100000000D+01 Coefficients= 1.7874180000D-01 Exponent= 3.2200000000D+00 Coefficients= 4.4876570000D-01 D 1 1.00 Exponent= 9.6280000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.2620000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 2.4620000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 9 10 13 16 19 22 24 28 32 34 Centers: 38 42 44 48 52 54 58 62 63 65 Centers: 67 69 71 75 76 77 78 79 80 87 Centers: 2 7 11 12 14 15 17 18 20 21 Centers: 23 25 26 27 29 30 31 33 35 36 Centers: 37 39 40 41 43 45 46 47 49 50 Centers: 51 53 55 56 57 59 60 61 64 66 Centers: 68 70 72 73 74 81 82 83 84 85 Centers: 88 5 89 3 4 6 8 86 6-311+G** **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 26 16 D and up 1 392.6149787 -10.00000000 0.00000000 2 71.1756979 -63.26675180 0.00000000 2 17.7320281 -10.96133380 0.00000000 S - D 0 126.0571895 3.00000000 0.00000000 1 138.1264251 18.17291370 0.00000000 2 54.2098858 339.12311640 0.00000000 2 9.2837966 317.10680120 0.00000000 2 8.6289082 -207.34216490 0.00000000 P - D 0 83.1759490 5.00000000 0.00000000 1 106.0559938 5.95359300 0.00000000 2 42.8284937 294.26655270 0.00000000 2 8.7701805 154.42446350 0.00000000 2 8.0397818 -95.31642490 0.00000000 2 1 No pseudopotential on this center. 3 15 No pseudopotential on this center. 4 15 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 7 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 8 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1221 symmetry adapted cartesian basis functions of A symmetry. There are 1178 symmetry adapted basis functions of A symmetry. 1178 basis functions, 1828 primitive gaussians, 1221 cartesian basis functions 157 alpha electrons 157 beta electrons nuclear repulsion energy 5809.6968853605 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 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= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 89. 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 89 GePol: Total number of spheres = 89 GePol: Number of exposed spheres = 89 (100.00%) GePol: Number of points = 5817 GePol: Average weight of points = 0.10 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20171 GePol: Number of points with low weight = 464 GePol: Fraction of low-weight points (<1% of avg) = 7.98% GePol: Cavity surface area = 606.369 Ang**2 GePol: Cavity volume = 653.858 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0112397331 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 5809.6856456274 Hartrees. Leave Link 301 at Fri Oct 13 12:39:45 2017, MaxMem= 2097152000 cpu: 7.9 (Enter /global/apps/Gaussian/09.d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 103285 NPrTT= 341561 LenC2= 85112 LenP2D= 179830. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1178 RedAO= T EigKep= 1.12D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.26D-07 NBFU= 1174 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= 1112 1119 1128 1130 1135 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Fri Oct 13 12:39:55 2017, MaxMem= 2097152000 cpu: 143.3 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 13 12:39:55 2017, MaxMem= 2097152000 cpu: 7.0 (Enter /global/apps/Gaussian/09.d01/l401.exe) ExpMin= 2.20D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=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= -2293.96536484408 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Oct 13 12:40:15 2017, MaxMem= 2097152000 cpu: 314.2 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4519745 IEndB= 4519745 NGot= 2097152000 MDV= 2094140958 LenX= 2094140958 LenY= 2092648896 Requested convergence on RMS density matrix=1.00D-08 within 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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 101512467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 4979. Iteration 1 A*A^-1 deviation from orthogonality is 9.00D-15 for 4964 777. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 5216. Iteration 1 A^-1*A deviation from orthogonality is 7.72D-09 for 4799 4278. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1836. Iteration 2 A*A^-1 deviation from orthogonality is 1.19D-14 for 3732 300. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 4406. Iteration 2 A^-1*A deviation from orthogonality is 1.11D-15 for 5696 379. E= -2293.10174582850 DIIS: error= 1.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2293.10174582850 IErMin= 1 ErrMin= 1.77D-02 ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D+00 BMatP= 1.20D+00 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 GapD= 0.229 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.46D-02 MaxDP=1.48D+01 OVMax= 1.97D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 6.34D-03 CP: 8.84D-01 E= -2293.50517828708 Delta-E= -0.403432458585 Rises=F Damp=T DIIS: error= 9.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2293.50517828708 IErMin= 2 ErrMin= 9.19D-03 ErrMax= 9.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-01 BMatP= 1.20D+00 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.19D-02 Coeff-Com: -0.872D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.792D+00 0.179D+01 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=3.84D-02 MaxDP=1.56D+01 DE=-4.03D-01 OVMax= 1.16D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-02 CP: 4.60D-01 2.91D+00 E= -2294.04633772581 Delta-E= -0.541159438727 Rises=F Damp=F DIIS: error= 2.17D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2294.04633772581 IErMin= 2 ErrMin= 9.19D-03 ErrMax= 2.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-01 BMatP= 3.13D-01 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01 Coeff-Com: -0.699D+00 0.145D+01 0.249D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.547D+00 0.113D+01 0.412D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.66D-02 MaxDP=6.51D+00 DE=-5.41D-01 OVMax= 1.76D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-03 CP: 6.08D-01 1.91D+00 5.06D-01 E= -2293.57073464103 Delta-E= 0.475603084786 Rises=F Damp=F DIIS: error= 4.36D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2294.04633772581 IErMin= 2 ErrMin= 9.19D-03 ErrMax= 4.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D+00 BMatP= 3.02D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.696D+00 0.304D+00 Coeff: 0.000D+00 0.000D+00 0.696D+00 0.304D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=5.94D-03 MaxDP=2.21D+00 DE= 4.76D-01 OVMax= 1.24D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-03 CP: 5.52D-01 2.14D+00 4.86D-01 6.92D-01 E= -2294.15016337593 Delta-E= -0.579428734903 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2294.15016337593 IErMin= 2 ErrMin= 9.19D-03 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-02 BMatP= 3.02D-01 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.597D-01 0.155D+00 0.426D+00 0.139D+00 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.362D+00 0.449D-01 0.593D+00 Coeff: -0.536D-01 0.139D+00 0.419D+00 0.129D+00 0.366D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.28D-03 MaxDP=1.56D+00 DE=-5.79D-01 OVMax= 6.51D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.37D-03 CP: 5.12D-01 2.17D+00 5.91D-01 5.01D-01 5.33D-01 E= -2294.20554421212 Delta-E= -0.055380836189 Rises=F Damp=F DIIS: error= 4.56D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2294.20554421212 IErMin= 6 ErrMin= 4.56D-03 ErrMax= 4.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 8.46D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02 EnCoef did 2 forward-backward iterations Coeff-Com: 0.256D-01-0.363D-01 0.152D+00-0.150D-01 0.260D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.634D-01 0.000D+00 0.199D-01 0.917D+00 Coeff: 0.244D-01-0.347D-01 0.148D+00-0.143D-01 0.249D+00 0.628D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=6.89D-01 DE=-5.54D-02 OVMax= 1.95D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 4.86D-04 CP: 4.94D-01 2.27D+00 6.23D-01 4.28D-01 6.62D-01 CP: 8.62D-01 E= -2294.21267449048 Delta-E= -0.007130278365 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2294.21267449048 IErMin= 7 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.46D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.104D-01-0.172D-01 0.325D-01-0.112D-01 0.938D-01 0.355D+00 Coeff-Com: 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.173D+00 Coeff-En: 0.827D+00 Coeff: 0.102D-01-0.170D-01 0.321D-01-0.111D-01 0.925D-01 0.352D+00 Coeff: 0.541D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=1.88D-01 DE=-7.13D-03 OVMax= 6.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-04 CP: 4.99D-01 2.25D+00 6.14D-01 4.59D-01 6.39D-01 CP: 8.53D-01 7.50D-01 E= -2294.21351450370 Delta-E= -0.000840013218 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2294.21351450370 IErMin= 8 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.158D-02-0.319D-02-0.158D-02-0.389D-02 0.190D-01 0.120D+00 Coeff-Com: 0.299D+00 0.569D+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 0.100D+01 Coeff: 0.158D-02-0.319D-02-0.158D-02-0.389D-02 0.190D-01 0.120D+00 Coeff: 0.299D+00 0.570D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.84D-05 MaxDP=3.11D-02 DE=-8.40D-04 OVMax= 1.16D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.49D-05 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.35D-01 CP: 8.47D-01 7.43D-01 9.22D-01 E= -2294.21353552311 Delta-E= -0.000021019405 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2294.21353552311 IErMin= 9 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.206D-03 0.174D-03-0.301D-02-0.124D-02-0.245D-04 0.196D-01 Coeff-Com: 0.859D-01 0.261D+00 0.638D+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 0.354D-01 0.965D+00 Coeff: -0.206D-03 0.174D-03-0.300D-02-0.124D-02-0.245D-04 0.195D-01 Coeff: 0.858D-01 0.260D+00 0.639D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=4.01D-03 DE=-2.10D-05 OVMax= 3.31D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.50D-01 7.51D-01 9.61D-01 1.13D+00 E= -2294.21353784702 Delta-E= -0.000002323914 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2294.21353784702 IErMin=10 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 5.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.345D-03-0.322D-03-0.425D-03-0.215D-02-0.832D-02 Coeff-Com: -0.301D-02 0.377D-01 0.321D+00 0.655D+00 Coeff: -0.167D-03 0.345D-03-0.322D-03-0.425D-03-0.215D-02-0.832D-02 Coeff: -0.301D-02 0.377D-01 0.321D+00 0.655D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=5.73D-03 DE=-2.32D-06 OVMax= 2.80D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.25D-06 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.51D-01 7.59D-01 9.75D-01 1.13D+00 1.01D+00 E= -2294.21353888750 Delta-E= -0.000001040477 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2294.21353888750 IErMin=11 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.930D-04 0.291D-03-0.100D-03-0.134D-02-0.863D-02 Coeff-Com: -0.162D-01-0.230D-01 0.824D-01 0.378D+00 0.589D+00 Coeff: -0.191D-04 0.930D-04 0.291D-03-0.100D-03-0.134D-02-0.863D-02 Coeff: -0.162D-01-0.230D-01 0.824D-01 0.378D+00 0.589D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=6.09D-04 DE=-1.04D-06 OVMax= 8.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.60D-01 9.79D-01 1.16D+00 1.00D+00 CP: 1.03D+00 E= -2294.21353895568 Delta-E= -0.000000068183 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2294.21353895568 IErMin=12 ErrMin= 6.18D-06 ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.110D-04 0.178D-03 0.751D-06-0.461D-03-0.368D-02 Coeff-Com: -0.847D-02-0.191D-01-0.423D-02 0.105D+00 0.352D+00 0.579D+00 Coeff: 0.217D-04-0.110D-04 0.178D-03 0.751D-06-0.461D-03-0.368D-02 Coeff: -0.847D-02-0.191D-01-0.423D-02 0.105D+00 0.352D+00 0.579D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=3.38D-04 DE=-6.82D-08 OVMax= 2.67D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.01D+00 CP: 1.07D+00 1.09D+00 E= -2294.21353896726 Delta-E= -0.000000011582 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2294.21353896726 IErMin=13 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-10 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.147D-04 0.302D-04 0.878D-05-0.564D-04-0.606D-03 Coeff-Com: -0.170D-02-0.562D-02-0.108D-01 0.136D-02 0.812D-01 0.240D+00 Coeff-Com: 0.697D+00 Coeff: 0.108D-04-0.147D-04 0.302D-04 0.878D-05-0.564D-04-0.606D-03 Coeff: -0.170D-02-0.562D-02-0.108D-01 0.136D-02 0.812D-01 0.240D+00 Coeff: 0.697D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=8.19D-05 DE=-1.16D-08 OVMax= 1.23D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.08D+00 9.71D-01 E= -2294.21353896843 Delta-E= -0.000000001169 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2294.21353896843 IErMin=14 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 7.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-06-0.248D-05-0.679D-05 0.159D-05 0.383D-04 0.215D-03 Coeff-Com: 0.311D-03-0.304D-03-0.476D-02-0.123D-01-0.617D-02 0.429D-01 Coeff-Com: 0.347D+00 0.634D+00 Coeff: 0.826D-06-0.248D-05-0.679D-05 0.159D-05 0.383D-04 0.215D-03 Coeff: 0.311D-03-0.304D-03-0.476D-02-0.123D-01-0.617D-02 0.429D-01 Coeff: 0.347D+00 0.634D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.75D-05 DE=-1.17D-09 OVMax= 5.00D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.63D-08 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.09D+00 1.01D+00 1.10D+00 E= -2294.21353896870 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2294.21353896870 IErMin=15 ErrMin= 8.07D-08 ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.194D-05-0.556D-05-0.380D-06 0.210D-04 0.151D-03 Coeff-Com: 0.277D-03 0.397D-03-0.888D-03-0.488D-02-0.114D-01-0.816D-02 Coeff-Com: 0.632D-01 0.253D+00 0.708D+00 Coeff: -0.166D-05 0.194D-05-0.556D-05-0.380D-06 0.210D-04 0.151D-03 Coeff: 0.277D-03 0.397D-03-0.888D-03-0.488D-02-0.114D-01-0.816D-02 Coeff: 0.632D-01 0.253D+00 0.708D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=1.89D-05 DE=-2.66D-10 OVMax= 2.61D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.10D+00 1.04D+00 1.13D+00 9.82D-01 E= -2294.21353896785 Delta-E= 0.000000000847 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2294.21353896870 IErMin=16 ErrMin= 3.85D-08 ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-06 0.135D-05-0.211D-05-0.568D-06 0.437D-05 0.448D-04 Coeff-Com: 0.983D-04 0.289D-03 0.414D-03-0.343D-03-0.468D-02-0.114D-01 Coeff-Com: -0.272D-01 0.141D-01 0.335D+00 0.694D+00 Coeff: -0.986D-06 0.135D-05-0.211D-05-0.568D-06 0.437D-05 0.448D-04 Coeff: 0.983D-04 0.289D-03 0.414D-03-0.343D-03-0.468D-02-0.114D-01 Coeff: -0.272D-01 0.141D-01 0.335D+00 0.694D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=1.20D-05 DE= 8.47D-10 OVMax= 1.35D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.10D+00 1.05D+00 1.13D+00 1.07D+00 CP: 1.13D+00 E= -2294.21353896836 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -2294.21353896870 IErMin=17 ErrMin= 1.27D-08 ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-07 0.159D-06 0.183D-06-0.525D-07-0.154D-05-0.634D-05 Coeff-Com: -0.491D-05 0.535D-04 0.279D-03 0.573D-03-0.340D-04-0.308D-02 Coeff-Com: -0.213D-01-0.371D-01 0.194D-01 0.304D+00 0.738D+00 Coeff: -0.934D-07 0.159D-06 0.183D-06-0.525D-07-0.154D-05-0.634D-05 Coeff: -0.491D-05 0.535D-04 0.279D-03 0.573D-03-0.340D-04-0.308D-02 Coeff: -0.213D-01-0.371D-01 0.194D-01 0.304D+00 0.738D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=2.99D-06 DE=-5.07D-10 OVMax= 7.05D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.10D+00 1.04D+00 1.15D+00 1.09D+00 CP: 1.28D+00 8.67D-01 E= -2294.21353896843 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 4.63D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -2294.21353896870 IErMin=18 ErrMin= 4.63D-09 ErrMax= 4.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-06-0.170D-06 0.231D-06 0.766D-07-0.114D-05-0.786D-05 Coeff-Com: -0.126D-04-0.118D-04 0.578D-04 0.251D-03 0.532D-03 0.258D-03 Coeff-Com: -0.455D-02-0.152D-01-0.346D-01 0.295D-01 0.273D+00 0.751D+00 Coeff: 0.123D-06-0.170D-06 0.231D-06 0.766D-07-0.114D-05-0.786D-05 Coeff: -0.126D-04-0.118D-04 0.578D-04 0.251D-03 0.532D-03 0.258D-03 Coeff: -0.455D-02-0.152D-01-0.346D-01 0.295D-01 0.273D+00 0.751D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=4.07D-06 DE=-6.91D-11 OVMax= 2.35D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.10D+00 1.04D+00 1.14D+00 1.12D+00 CP: 1.35D+00 1.10D+00 1.62D+00 E= -2294.21353896781 Delta-E= 0.000000000616 Rises=F Damp=F DIIS: error= 9.67D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -2294.21353896870 IErMin=18 ErrMin= 4.63D-09 ErrMax= 9.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 3.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-07-0.113D-06 0.119D-06 0.660D-07-0.536D-06-0.420D-05 Coeff-Com: -0.764D-05-0.135D-04 0.393D-05 0.885D-04 0.311D-03 0.464D-03 Coeff-Com: -0.452D-03-0.491D-02-0.222D-01-0.145D-01 0.819D-01 0.442D+00 Coeff-Com: 0.517D+00 Coeff: 0.815D-07-0.113D-06 0.119D-06 0.660D-07-0.536D-06-0.420D-05 Coeff: -0.764D-05-0.135D-04 0.393D-05 0.885D-04 0.311D-03 0.464D-03 Coeff: -0.452D-03-0.491D-02-0.222D-01-0.145D-01 0.819D-01 0.442D+00 Coeff: 0.517D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=9.82D-06 DE= 6.16D-10 OVMax= 7.07D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 4.99D-01 2.24D+00 6.14D-01 4.66D-01 6.34D-01 CP: 8.52D-01 7.61D-01 9.82D-01 1.16D+00 1.02D+00 CP: 1.11D+00 1.10D+00 1.05D+00 1.13D+00 1.12D+00 CP: 1.46D+00 1.36D+00 2.54D+00 2.12D+00 E= -2294.21353896777 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -2294.21353896870 IErMin=18 ErrMin= 4.63D-09 ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 1.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-06-0.139D-06 0.132D-06 0.871D-07-0.528D-06-0.453D-05 Coeff-Com: -0.878D-05-0.198D-04-0.156D-04 0.603D-04 0.355D-03 0.740D-03 Coeff-Com: 0.918D-03-0.312D-02-0.269D-01-0.369D-01 0.462D-01 0.521D+00 Coeff-Com: 0.904D+00-0.406D+00 Coeff: 0.100D-06-0.139D-06 0.132D-06 0.871D-07-0.528D-06-0.453D-05 Coeff: -0.878D-05-0.198D-04-0.156D-04 0.603D-04 0.355D-03 0.740D-03 Coeff: 0.918D-03-0.312D-02-0.269D-01-0.369D-01 0.462D-01 0.521D+00 Coeff: 0.904D+00-0.406D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=9.49D-06 DE= 4.00D-11 OVMax= 1.00D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2294.21353897042 Delta-E= -0.000000002649 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2294.21353897042 IErMin=17 ErrMin= 4.63D-09 ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-07 0.379D-07 0.103D-06-0.690D-06-0.459D-05-0.803D-05 Coeff-Com: -0.157D-04-0.701D-05 0.564D-04 0.289D-03 0.592D-03 0.670D-03 Coeff-Com: -0.279D-02-0.238D-01-0.329D-01 0.442D-01 0.503D+00 0.900D+00 Coeff-Com: -0.394D+00 0.555D-02 Coeff: 0.383D-07 0.379D-07 0.103D-06-0.690D-06-0.459D-05-0.803D-05 Coeff: -0.157D-04-0.701D-05 0.564D-04 0.289D-03 0.592D-03 0.670D-03 Coeff: -0.279D-02-0.238D-01-0.329D-01 0.442D-01 0.503D+00 0.900D+00 Coeff: -0.394D+00 0.555D-02 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=1.39D-06 DE=-2.65D-09 OVMax= 4.26D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 5.03D-09 CP: 1.00D+00 E= -2294.21353896996 Delta-E= 0.000000000459 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -2294.21353897042 IErMin=16 ErrMin= 4.63D-09 ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.34D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.45D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.64D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.64D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.69D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.627D-06-0.388D-05-0.927D-05 0.262D-04 0.136D-03 0.337D-03 Coeff-Com: -0.627D-03-0.121D-01-0.200D-01 0.313D-01 0.442D+00 0.908D+00 Coeff-Com: -0.357D+00-0.224D+00 0.232D+00 Coeff: -0.627D-06-0.388D-05-0.927D-05 0.262D-04 0.136D-03 0.337D-03 Coeff: -0.627D-03-0.121D-01-0.200D-01 0.313D-01 0.442D+00 0.908D+00 Coeff: -0.357D+00-0.224D+00 0.232D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=2.42D-06 DE= 4.59D-10 OVMax= 1.83D-08 Cycle 23 Pass 1 IDiag 1: RMSU= 7.49D-09 CP: 1.00D+00 1.97D+00 E= -2294.21353897000 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 23 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2294.21353897042 IErMin=11 ErrMin= 4.63D-09 ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 1.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.41D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.119D-05-0.549D-05 0.113D-04 0.743D-04 0.118D-03-0.720D-03 Coeff-Com: -0.103D-01-0.161D-01 0.327D-01 0.419D+00 0.860D+00-0.293D+00 Coeff-Com: -0.345D+00 0.515D+00-0.161D+00 Coeff: -0.119D-05-0.549D-05 0.113D-04 0.743D-04 0.118D-03-0.720D-03 Coeff: -0.103D-01-0.161D-01 0.327D-01 0.419D+00 0.860D+00-0.293D+00 Coeff: -0.345D+00 0.515D+00-0.161D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=5.62D-07 DE=-4.27D-11 OVMax= 2.70D-09 Error on total polarization charges = 0.07294 SCF Done: E(RM06) = -2294.21353897 A.U. after 23 cycles NFock= 23 Conv=0.37D-08 -V/T= 2.0270 KE= 2.233877457682D+03 PE=-1.699041373812D+04 EE= 6.652637095844D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.05 (included in total energy above) Leave Link 502 at Fri Oct 13 13:35:27 2017, MaxMem= 2097152000 cpu: 52753.7 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Oct 13 13:35:28 2017, MaxMem= 2097152000 cpu: 0.0 (Enter /global/apps/Gaussian/09.d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23425 -77.23353 -19.24027 -19.15131 -14.40548 Alpha occ. eigenvalues -- -14.40097 -14.33705 -10.31194 -10.29789 -10.27805 Alpha occ. eigenvalues -- -10.26453 -10.26430 -10.26354 -10.24706 -10.24591 Alpha occ. eigenvalues -- -10.24567 -10.24108 -10.24060 -10.24031 -10.23771 Alpha occ. eigenvalues -- -10.23715 -10.23684 -10.23495 -10.23338 -10.23137 Alpha occ. eigenvalues -- -10.23126 -10.22814 -10.22563 -10.22536 -10.22527 Alpha occ. eigenvalues -- -10.22431 -10.22407 -10.22369 -10.22300 -10.22279 Alpha occ. eigenvalues -- -10.22251 -10.22184 -6.66395 -6.66289 -4.78254 Alpha occ. eigenvalues -- -4.78208 -4.78157 -4.78102 -4.77935 -4.77831 Alpha occ. eigenvalues -- -3.47227 -2.25919 -2.24366 -2.23685 -1.10781 Alpha occ. eigenvalues -- -1.01804 -0.94339 -0.93809 -0.90283 -0.85599 Alpha occ. eigenvalues -- -0.84047 -0.82661 -0.82231 -0.79725 -0.79405 Alpha occ. eigenvalues -- -0.78765 -0.75943 -0.74793 -0.74588 -0.74074 Alpha occ. eigenvalues -- -0.73065 -0.69703 -0.69550 -0.69309 -0.69020 Alpha occ. eigenvalues -- -0.66734 -0.66065 -0.62554 -0.62062 -0.61400 Alpha occ. eigenvalues -- -0.60806 -0.60551 -0.60031 -0.59537 -0.59294 Alpha occ. eigenvalues -- -0.56106 -0.54966 -0.54176 -0.53735 -0.53362 Alpha occ. eigenvalues -- -0.52684 -0.51128 -0.50426 -0.49639 -0.48624 Alpha occ. eigenvalues -- -0.48294 -0.47796 -0.47577 -0.47040 -0.46438 Alpha occ. eigenvalues -- -0.46086 -0.45906 -0.45883 -0.45261 -0.44592 Alpha occ. eigenvalues -- -0.44188 -0.44149 -0.43877 -0.43753 -0.43485 Alpha occ. eigenvalues -- -0.43368 -0.42933 -0.42669 -0.42489 -0.41995 Alpha occ. eigenvalues -- -0.41806 -0.41742 -0.41434 -0.41338 -0.41215 Alpha occ. eigenvalues -- -0.41113 -0.40614 -0.39514 -0.39337 -0.39108 Alpha occ. eigenvalues -- -0.38979 -0.38919 -0.37712 -0.37421 -0.37068 Alpha occ. eigenvalues -- -0.36795 -0.36607 -0.36414 -0.36192 -0.36012 Alpha occ. eigenvalues -- -0.35980 -0.35902 -0.35445 -0.35230 -0.35125 Alpha occ. eigenvalues -- -0.35013 -0.34784 -0.34544 -0.34368 -0.33019 Alpha occ. eigenvalues -- -0.32036 -0.31653 -0.30763 -0.30634 -0.30007 Alpha occ. eigenvalues -- -0.29710 -0.27945 -0.27127 -0.26869 -0.26203 Alpha occ. eigenvalues -- -0.26029 -0.24607 -0.23859 -0.23068 -0.22048 Alpha occ. eigenvalues -- -0.20745 -0.20518 Alpha virt. eigenvalues -- -0.03231 -0.03004 -0.02906 -0.02531 -0.02001 Alpha virt. eigenvalues -- -0.01644 -0.01500 -0.01414 -0.01303 -0.01147 Alpha virt. eigenvalues -- -0.00851 -0.00715 -0.00238 -0.00147 -0.00001 Alpha virt. eigenvalues -- 0.00074 0.00217 0.00392 0.00433 0.00684 Alpha virt. eigenvalues -- 0.00854 0.01110 0.01791 0.01853 0.02120 Alpha virt. eigenvalues -- 0.02323 0.02526 0.02617 0.02653 0.02894 Alpha virt. eigenvalues -- 0.03185 0.03472 0.03727 0.03949 0.04267 Alpha virt. eigenvalues -- 0.04420 0.04581 0.04671 0.04812 0.05077 Alpha virt. eigenvalues -- 0.05338 0.05585 0.05766 0.06089 0.06383 Alpha virt. eigenvalues -- 0.06448 0.06688 0.06783 0.06983 0.07086 Alpha virt. eigenvalues -- 0.07367 0.07509 0.07678 0.07967 0.08152 Alpha virt. eigenvalues -- 0.08234 0.08281 0.08455 0.08808 0.08955 Alpha virt. eigenvalues -- 0.09287 0.09388 0.09415 0.09815 0.09895 Alpha virt. eigenvalues -- 0.10104 0.10310 0.10494 0.10565 0.10780 Alpha virt. eigenvalues -- 0.11022 0.11258 0.11304 0.11493 0.11691 Alpha virt. eigenvalues -- 0.11831 0.11924 0.12082 0.12265 0.12380 Alpha virt. eigenvalues -- 0.12559 0.12871 0.12963 0.13054 0.13110 Alpha virt. eigenvalues -- 0.13393 0.13486 0.13762 0.13868 0.14115 Alpha virt. eigenvalues -- 0.14200 0.14363 0.14748 0.14807 0.14942 Alpha virt. eigenvalues -- 0.15202 0.15243 0.15576 0.15632 0.15944 Alpha virt. eigenvalues -- 0.15992 0.16022 0.16326 0.16516 0.16561 Alpha virt. eigenvalues -- 0.16742 0.16904 0.17102 0.17168 0.17345 Alpha virt. eigenvalues -- 0.17444 0.17556 0.17753 0.17967 0.18044 Alpha virt. eigenvalues -- 0.18133 0.18504 0.18561 0.18702 0.18736 Alpha virt. eigenvalues -- 0.18926 0.19143 0.19178 0.19339 0.19460 Alpha virt. eigenvalues -- 0.19614 0.19748 0.19940 0.20096 0.20287 Alpha virt. eigenvalues -- 0.20367 0.20490 0.20662 0.20860 0.20977 Alpha virt. eigenvalues -- 0.21069 0.21189 0.21417 0.21570 0.21738 Alpha virt. eigenvalues -- 0.21750 0.21911 0.22175 0.22257 0.22346 Alpha virt. eigenvalues -- 0.22519 0.22695 0.22911 0.22993 0.23229 Alpha virt. eigenvalues -- 0.23384 0.23488 0.23677 0.23937 0.23988 Alpha virt. eigenvalues -- 0.24140 0.24389 0.24444 0.24590 0.24781 Alpha virt. eigenvalues -- 0.25045 0.25088 0.25206 0.25428 0.25512 Alpha virt. eigenvalues -- 0.25576 0.25884 0.25983 0.26360 0.26442 Alpha virt. eigenvalues -- 0.26644 0.26783 0.26922 0.27268 0.27437 Alpha virt. eigenvalues -- 0.27591 0.27849 0.28008 0.28126 0.28470 Alpha virt. eigenvalues -- 0.28770 0.29062 0.29290 0.29511 0.29920 Alpha virt. eigenvalues -- 0.30025 0.30291 0.30516 0.30694 0.30717 Alpha virt. eigenvalues -- 0.31044 0.31135 0.31345 0.31472 0.31638 Alpha virt. eigenvalues -- 0.32082 0.32149 0.32194 0.32599 0.32715 Alpha virt. eigenvalues -- 0.33032 0.33151 0.33367 0.33675 0.33919 Alpha virt. eigenvalues -- 0.34131 0.34178 0.34617 0.34688 0.34919 Alpha virt. eigenvalues -- 0.35496 0.35609 0.35811 0.36166 0.36445 Alpha virt. eigenvalues -- 0.36818 0.37115 0.37383 0.37562 0.38090 Alpha virt. eigenvalues -- 0.38331 0.38577 0.38918 0.39319 0.39821 Alpha virt. eigenvalues -- 0.39964 0.40296 0.40905 0.41018 0.41084 Alpha virt. eigenvalues -- 0.41895 0.42051 0.42211 0.42424 0.42861 Alpha virt. eigenvalues -- 0.43343 0.43868 0.43916 0.44534 0.44672 Alpha virt. eigenvalues -- 0.45068 0.45742 0.46090 0.46461 0.46776 Alpha virt. eigenvalues -- 0.47117 0.47444 0.47918 0.48395 0.48638 Alpha virt. eigenvalues -- 0.49026 0.49108 0.49728 0.49887 0.50465 Alpha virt. eigenvalues -- 0.51057 0.51159 0.51791 0.51929 0.52342 Alpha virt. eigenvalues -- 0.52583 0.52756 0.53052 0.53307 0.53418 Alpha virt. eigenvalues -- 0.53734 0.54022 0.54214 0.54703 0.54803 Alpha virt. eigenvalues -- 0.55282 0.55634 0.55862 0.56158 0.56260 Alpha virt. eigenvalues -- 0.56445 0.56959 0.57373 0.57779 0.57947 Alpha virt. eigenvalues -- 0.58258 0.58394 0.58788 0.59129 0.59255 Alpha virt. eigenvalues -- 0.59347 0.59788 0.60191 0.60381 0.60667 Alpha virt. eigenvalues -- 0.60947 0.61341 0.61723 0.61906 0.62101 Alpha virt. eigenvalues -- 0.62387 0.62571 0.62677 0.62963 0.63059 Alpha virt. eigenvalues -- 0.63504 0.63686 0.63790 0.64341 0.64642 Alpha virt. eigenvalues -- 0.64992 0.65400 0.65572 0.65955 0.66185 Alpha virt. eigenvalues -- 0.66659 0.66733 0.66861 0.67297 0.67691 Alpha virt. eigenvalues -- 0.67798 0.68205 0.68260 0.68624 0.68948 Alpha virt. eigenvalues -- 0.69061 0.69236 0.69376 0.69458 0.69734 Alpha virt. eigenvalues -- 0.70240 0.70284 0.70388 0.70466 0.70758 Alpha virt. eigenvalues -- 0.70906 0.71156 0.71302 0.71607 0.71804 Alpha virt. eigenvalues -- 0.71962 0.72248 0.72507 0.72585 0.72756 Alpha virt. eigenvalues -- 0.73017 0.73401 0.73813 0.73916 0.74295 Alpha virt. eigenvalues -- 0.74375 0.74576 0.74745 0.74885 0.75836 Alpha virt. eigenvalues -- 0.76072 0.76306 0.76602 0.76866 0.77204 Alpha virt. eigenvalues -- 0.77329 0.77844 0.77957 0.78073 0.78560 Alpha virt. eigenvalues -- 0.78967 0.79469 0.79579 0.79877 0.80316 Alpha virt. eigenvalues -- 0.80345 0.80503 0.80780 0.80956 0.81251 Alpha virt. eigenvalues -- 0.81585 0.82033 0.82155 0.82592 0.82861 Alpha virt. eigenvalues -- 0.83178 0.83629 0.83692 0.84029 0.84288 Alpha virt. eigenvalues -- 0.84377 0.84731 0.85271 0.85775 0.85967 Alpha virt. eigenvalues -- 0.86573 0.86785 0.87532 0.87798 0.88056 Alpha virt. eigenvalues -- 0.88259 0.88954 0.89422 0.89690 0.90015 Alpha virt. eigenvalues -- 0.90223 0.90999 0.91344 0.91947 0.92208 Alpha virt. eigenvalues -- 0.92650 0.92837 0.93158 0.93922 0.94576 Alpha virt. eigenvalues -- 0.94804 0.95399 0.95726 0.96741 0.97025 Alpha virt. eigenvalues -- 0.97580 0.97983 0.98653 0.99445 0.99471 Alpha virt. eigenvalues -- 1.00000 1.00571 1.00793 1.01562 1.01855 Alpha virt. eigenvalues -- 1.02410 1.02874 1.03397 1.04052 1.04679 Alpha virt. eigenvalues -- 1.04863 1.05636 1.05910 1.06244 1.06954 Alpha virt. eigenvalues -- 1.07177 1.07943 1.08153 1.08467 1.08669 Alpha virt. eigenvalues -- 1.09527 1.09998 1.10221 1.10762 1.11106 Alpha virt. eigenvalues -- 1.11401 1.12102 1.12548 1.12969 1.13119 Alpha virt. eigenvalues -- 1.13386 1.13787 1.14268 1.14987 1.15563 Alpha virt. eigenvalues -- 1.16011 1.16443 1.17651 1.18362 1.18865 Alpha virt. eigenvalues -- 1.19512 1.19989 1.20635 1.21119 1.21566 Alpha virt. eigenvalues -- 1.22518 1.23265 1.23444 1.24416 1.25170 Alpha virt. eigenvalues -- 1.25466 1.25637 1.26794 1.27421 1.27665 Alpha virt. eigenvalues -- 1.28232 1.28848 1.30005 1.30118 1.30284 Alpha virt. eigenvalues -- 1.30897 1.31844 1.32603 1.33252 1.33903 Alpha virt. eigenvalues -- 1.35203 1.36504 1.36687 1.37432 1.37779 Alpha virt. eigenvalues -- 1.38417 1.39731 1.39925 1.41031 1.41620 Alpha virt. eigenvalues -- 1.41820 1.42591 1.42707 1.43795 1.43886 Alpha virt. eigenvalues -- 1.45390 1.45854 1.46354 1.46708 1.47244 Alpha virt. eigenvalues -- 1.47317 1.47750 1.48166 1.48723 1.49219 Alpha virt. eigenvalues -- 1.49625 1.49796 1.50361 1.50561 1.50882 Alpha virt. eigenvalues -- 1.51277 1.51294 1.51842 1.52005 1.52289 Alpha virt. eigenvalues -- 1.52437 1.52558 1.53098 1.53432 1.54013 Alpha virt. eigenvalues -- 1.54563 1.54871 1.55009 1.55483 1.55757 Alpha virt. eigenvalues -- 1.56375 1.56424 1.56787 1.56962 1.57184 Alpha virt. eigenvalues -- 1.57581 1.58099 1.58599 1.58931 1.59152 Alpha virt. eigenvalues -- 1.59462 1.59641 1.59984 1.60575 1.60805 Alpha virt. eigenvalues -- 1.61127 1.61358 1.62000 1.62385 1.63073 Alpha virt. eigenvalues -- 1.63227 1.63516 1.63705 1.64406 1.64518 Alpha virt. eigenvalues -- 1.64595 1.64764 1.65538 1.65602 1.65920 Alpha virt. eigenvalues -- 1.66131 1.66505 1.66540 1.66676 1.67443 Alpha virt. eigenvalues -- 1.67874 1.68320 1.68684 1.68927 1.69287 Alpha virt. eigenvalues -- 1.69553 1.69822 1.70161 1.70806 1.71335 Alpha virt. eigenvalues -- 1.71752 1.72459 1.72640 1.73246 1.73710 Alpha virt. eigenvalues -- 1.74053 1.74799 1.74933 1.75138 1.75426 Alpha virt. eigenvalues -- 1.75954 1.75973 1.76570 1.76710 1.77460 Alpha virt. eigenvalues -- 1.77861 1.77966 1.78596 1.78873 1.79008 Alpha virt. eigenvalues -- 1.79411 1.79779 1.80524 1.80632 1.80983 Alpha virt. eigenvalues -- 1.81127 1.81470 1.81629 1.82238 1.82603 Alpha virt. eigenvalues -- 1.83150 1.83332 1.83547 1.83945 1.84281 Alpha virt. eigenvalues -- 1.84887 1.85838 1.86062 1.86765 1.87032 Alpha virt. eigenvalues -- 1.87340 1.87492 1.88235 1.88418 1.88615 Alpha virt. eigenvalues -- 1.89119 1.89960 1.90511 1.90620 1.91284 Alpha virt. eigenvalues -- 1.92190 1.92604 1.93469 1.93598 1.94170 Alpha virt. eigenvalues -- 1.94426 1.94665 1.94966 1.95437 1.95689 Alpha virt. eigenvalues -- 1.95960 1.96488 1.96932 1.97216 1.97570 Alpha virt. eigenvalues -- 1.97765 1.98188 1.98555 1.98758 1.99574 Alpha virt. eigenvalues -- 2.00247 2.00344 2.00807 2.01404 2.01966 Alpha virt. eigenvalues -- 2.02495 2.03053 2.03622 2.04099 2.04768 Alpha virt. eigenvalues -- 2.05197 2.05878 2.06400 2.06940 2.07252 Alpha virt. eigenvalues -- 2.08228 2.08505 2.09137 2.09237 2.09454 Alpha virt. eigenvalues -- 2.10075 2.10149 2.10837 2.10992 2.12008 Alpha virt. eigenvalues -- 2.12623 2.13290 2.13749 2.14243 2.14509 Alpha virt. eigenvalues -- 2.15176 2.16040 2.16202 2.16614 2.17983 Alpha virt. eigenvalues -- 2.18495 2.19631 2.20429 2.20812 2.21448 Alpha virt. eigenvalues -- 2.22426 2.22710 2.23765 2.23991 2.25131 Alpha virt. eigenvalues -- 2.25670 2.26330 2.27190 2.27908 2.28031 Alpha virt. eigenvalues -- 2.28757 2.29104 2.29690 2.30040 2.30676 Alpha virt. eigenvalues -- 2.31322 2.31882 2.32093 2.32880 2.33088 Alpha virt. eigenvalues -- 2.33632 2.34106 2.34290 2.34783 2.35000 Alpha virt. eigenvalues -- 2.35358 2.35908 2.36639 2.37876 2.38273 Alpha virt. eigenvalues -- 2.38458 2.38693 2.39197 2.39542 2.40654 Alpha virt. eigenvalues -- 2.41013 2.41563 2.41709 2.43054 2.43680 Alpha virt. eigenvalues -- 2.43873 2.43938 2.45623 2.45777 2.46821 Alpha virt. eigenvalues -- 2.47497 2.47621 2.47811 2.47952 2.48504 Alpha virt. eigenvalues -- 2.48871 2.49641 2.50454 2.50864 2.51004 Alpha virt. eigenvalues -- 2.51181 2.51510 2.52009 2.52342 2.52369 Alpha virt. eigenvalues -- 2.52957 2.53155 2.53509 2.54324 2.54904 Alpha virt. eigenvalues -- 2.55283 2.56232 2.58184 2.58261 2.58833 Alpha virt. eigenvalues -- 2.59298 2.60230 2.60812 2.61404 2.61555 Alpha virt. eigenvalues -- 2.61810 2.62575 2.63149 2.63301 2.63589 Alpha virt. eigenvalues -- 2.64168 2.64504 2.64853 2.65015 2.65884 Alpha virt. eigenvalues -- 2.66371 2.67076 2.67142 2.67314 2.67669 Alpha virt. eigenvalues -- 2.67805 2.68076 2.68722 2.69062 2.69492 Alpha virt. eigenvalues -- 2.69843 2.70824 2.71376 2.71649 2.72000 Alpha virt. eigenvalues -- 2.72385 2.72616 2.72740 2.73065 2.73721 Alpha virt. eigenvalues -- 2.74024 2.74219 2.74562 2.74793 2.75310 Alpha virt. eigenvalues -- 2.75553 2.76145 2.76629 2.77309 2.78310 Alpha virt. eigenvalues -- 2.78654 2.79393 2.79590 2.80618 2.80906 Alpha virt. eigenvalues -- 2.82027 2.82283 2.83265 2.83988 2.84300 Alpha virt. eigenvalues -- 2.84959 2.85335 2.85576 2.86169 2.86635 Alpha virt. eigenvalues -- 2.87301 2.87723 2.87895 2.88257 2.88538 Alpha virt. eigenvalues -- 2.88958 2.89633 2.90016 2.90279 2.91261 Alpha virt. eigenvalues -- 2.91413 2.92039 2.92239 2.92421 2.93538 Alpha virt. eigenvalues -- 2.94460 2.94630 2.95273 2.95965 2.96019 Alpha virt. eigenvalues -- 2.96951 2.97460 2.98083 2.99194 2.99366 Alpha virt. eigenvalues -- 3.00057 3.00600 3.00716 3.01236 3.02033 Alpha virt. eigenvalues -- 3.03016 3.03281 3.04518 3.04897 3.06517 Alpha virt. eigenvalues -- 3.07263 3.09396 3.10542 3.11693 3.12326 Alpha virt. eigenvalues -- 3.12993 3.15777 3.16589 3.17799 3.18869 Alpha virt. eigenvalues -- 3.19496 3.20369 3.21096 3.21527 3.21974 Alpha virt. eigenvalues -- 3.23599 3.24258 3.27782 3.29607 3.29819 Alpha virt. eigenvalues -- 3.30407 3.31760 3.32441 3.34890 3.36051 Alpha virt. eigenvalues -- 3.36771 3.37470 3.38373 3.38905 3.39916 Alpha virt. eigenvalues -- 3.40454 3.41515 3.41861 3.43451 3.43738 Alpha virt. eigenvalues -- 3.47560 3.48580 3.49251 3.49590 3.50002 Alpha virt. eigenvalues -- 3.50655 3.50950 3.52108 3.52406 3.53199 Alpha virt. eigenvalues -- 3.53879 3.59552 3.61416 3.63403 3.67168 Alpha virt. eigenvalues -- 3.67852 3.68900 3.69572 3.71178 3.71322 Alpha virt. eigenvalues -- 3.72435 3.72691 3.73202 3.73471 3.74058 Alpha virt. eigenvalues -- 3.74725 3.76062 3.76428 3.76774 3.77519 Alpha virt. eigenvalues -- 3.77561 3.77808 3.77932 3.78170 3.78398 Alpha virt. eigenvalues -- 3.78824 3.80104 3.89467 3.90545 3.91711 Alpha virt. eigenvalues -- 3.92433 3.92955 3.99429 4.00274 4.03300 Alpha virt. eigenvalues -- 4.03929 4.04652 4.05120 4.06221 4.08348 Alpha virt. eigenvalues -- 4.09064 4.10279 4.10647 4.12717 4.13222 Alpha virt. eigenvalues -- 4.13968 4.14446 4.15057 4.16747 4.24326 Alpha virt. eigenvalues -- 4.24686 4.26045 4.26682 4.27658 4.34216 Alpha virt. eigenvalues -- 4.51311 4.58172 4.63985 4.76825 4.78839 Alpha virt. eigenvalues -- 4.82966 4.83799 4.85616 5.01653 5.11095 Alpha virt. eigenvalues -- 5.21874 5.23020 5.26130 5.35424 5.82541 Alpha virt. eigenvalues -- 5.91348 6.01540 6.02457 6.02840 6.03071 Alpha virt. eigenvalues -- 6.04708 6.14997 6.16122 7.43958 7.44404 Alpha virt. eigenvalues -- 14.37066 14.38997 14.41024 14.43009 14.47005 Alpha virt. eigenvalues -- 14.47997 23.64048 23.70586 23.82554 23.83403 Alpha virt. eigenvalues -- 23.84795 23.85847 23.88649 23.89310 23.92401 Alpha virt. eigenvalues -- 23.94081 23.94712 23.95147 23.95439 23.96166 Alpha virt. eigenvalues -- 23.96932 23.97008 23.97322 23.97948 23.98137 Alpha virt. eigenvalues -- 23.98820 23.99362 23.99896 24.00689 24.01661 Alpha virt. eigenvalues -- 24.04604 24.05861 24.08665 24.09232 24.17746 Alpha virt. eigenvalues -- 24.18169 35.61235 35.66699 35.69122 49.98347 Alpha virt. eigenvalues -- 50.01999 85.53054 94.94018 94.98224 95.11834 Alpha virt. eigenvalues -- 163.61247 163.62129 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.817981 2 H 0.159371 3 P 0.903221 4 P 1.477082 5 O -0.157918 6 N 0.187387 7 H 0.177955 8 N 0.608693 9 C -0.491344 10 C -0.343710 11 H 0.201154 12 H 0.219656 13 C -0.481573 14 H 0.201757 15 H 0.152125 16 C -0.787892 17 H 0.160100 18 H 0.219626 19 C -0.085696 20 H 0.210373 21 H 0.198786 22 C -0.491459 23 H 0.196246 24 C -0.209748 25 H 0.169501 26 H 0.151335 27 H 0.142181 28 C -0.295142 29 H 0.167746 30 H 0.139606 31 H 0.167742 32 C -0.863639 33 H 0.139527 34 C -0.124321 35 H 0.171951 36 H 0.164194 37 H 0.180622 38 C -0.362747 39 H 0.182846 40 H 0.176916 41 H 0.170448 42 C -0.575026 43 H 0.172244 44 C -0.201606 45 H 0.147652 46 H 0.153651 47 H 0.172034 48 C -0.211022 49 H 0.167351 50 H 0.147612 51 H 0.155357 52 C -0.882419 53 H 0.145099 54 C -0.241316 55 H 0.162471 56 H 0.169228 57 H 0.175017 58 C -0.247572 59 H 0.168611 60 H 0.143553 61 H 0.169232 62 C -0.154861 63 C 0.066882 64 H 0.191870 65 C -0.448996 66 H 0.195611 67 C -0.227395 68 H 0.187841 69 C -0.771431 70 H 0.192472 71 C 0.141548 72 H 0.199398 73 H 0.179270 74 H 0.222781 75 C -0.441569 76 C 0.663258 77 C -0.559381 78 C -0.092107 79 C -0.536622 80 C -0.287057 81 H 0.179016 82 H 0.136610 83 H 0.168984 84 H 0.182462 85 H 0.179587 86 N -0.154442 87 C 0.163719 88 H 0.069047 89 O -0.421618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.658610 3 P 0.903221 4 P 1.477082 5 O -0.157918 6 N 0.365342 8 N 1.010744 9 C -0.491344 10 C 0.077101 13 C -0.127692 16 C -0.408167 19 C 0.323464 22 C -0.295212 24 C 0.253269 28 C 0.179952 32 C -0.724112 34 C 0.392447 38 C 0.167462 42 C -0.402782 44 C 0.271731 48 C 0.259297 52 C -0.737320 54 C 0.265400 58 C 0.233823 62 C -0.154861 63 C 0.258751 65 C -0.253385 67 C -0.039554 69 C -0.578960 71 C 0.340946 75 C -0.262553 76 C 0.799867 77 C -0.559381 78 C 0.076876 79 C -0.354160 80 C -0.107470 86 N -0.154442 87 C 0.232766 89 O -0.421618 Electronic spatial extent (au): = 19513.8175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5451 Y= 4.3389 Z= 0.1284 Tot= 8.7047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -267.5511 YY= -243.8684 ZZ= -263.5441 XY= 19.2569 XZ= -15.8102 YZ= 6.5164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2299 YY= 14.4528 ZZ= -5.2229 XY= 19.2569 XZ= -15.8102 YZ= 6.5164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -194.4829 YYY= 62.9380 ZZZ= -3.2004 XYY= -51.1910 XXY= 17.4548 XXZ= 22.8090 XZZ= -12.4214 YZZ= 9.4506 YYZ= 2.2203 XYZ= -20.1647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14529.8320 YYYY= -8217.8234 ZZZZ= -4059.4245 XXXY= -2.9426 XXXZ= -39.1646 YYYX= 186.5478 YYYZ= -17.9700 ZZZX= -136.1142 ZZZY= 100.9458 XXYY= -4049.2564 XXZZ= -3036.0016 YYZZ= -2049.2017 XXYZ= -86.0854 YYXZ= 71.7902 ZZXY= 74.1952 N-N= 5.809685645627D+03 E-N=-1.699041373802D+04 KE= 2.233877457682D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 13 13:35:29 2017, MaxMem= 2097152000 cpu: 16.6 (Enter /global/apps/Gaussian/09.d01/l9999.exe) 1\1\GINC-C61-3\SP\RM06\GenECP\C30H51Fe1N3O2P2\ROOT\13-Oct-2017\0\\#p t emperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06/g enecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H Intermediate P BE(0) D3 singlet\\0,1\Fe,0,1.03217,-0.64893,-0.135828\H,0,1.995817,-1. 730962,0.257876\P,0,-0.41709,-2.34812,-0.111776\P,0,2.799206,0.629818, 0.36959\O,0,1.817383,-0.982892,-2.892099\N,0,0.570995,-0.491605,1.9012 37\H,0,-0.212711,0.179566,1.967503\N,0,-0.526857,0.792378,-0.598888\C, 0,1.492896,-0.846121,-1.775508\C,0,-1.023797,-2.341702,1.637473\H,0,-1 .924758,-1.710273,1.661517\H,0,-1.311379,-3.341994,1.986974\C,0,0.0566 59,-1.739642,2.507133\H,0,-0.325875,-1.527313,3.517934\H,0,0.905099,-2 .430085,2.609658\C,0,1.634045,0.051325,2.777537\H,0,2.309173,-0.776493 ,3.028404\H,0,1.183492,0.402788,3.719065\C,0,2.39599,1.163307,2.092949 \H,0,3.28469,1.453147,2.66907\H,0,1.761255,2.056964,1.991723\C,0,0.201 828,-4.082432,-0.399639\H,0,-0.700147,-4.714403,-0.382079\C,0,1.140179 ,-4.563315,0.700304\H,0,1.449498,-5.595814,0.489501\H,0,0.674309,-4.55 8697,1.692633\H,0,2.051476,-3.949805,0.743863\C,0,0.881555,-4.21346,-1 .757295\H,0,1.817421,-3.639201,-1.780571\H,0,0.255639,-3.868625,-2.588 459\H,0,1.136147,-5.264472,-1.948491\C,0,-2.030782,-2.220477,-1.040161 \H,0,-2.438253,-1.292249,-0.606452\C,0,-1.885276,-2.020543,-2.543347\H ,0,-1.575358,-2.94537,-3.047147\H,0,-1.157647,-1.241937,-2.808735\H,0, -2.854366,-1.730737,-2.973724\C,0,-3.020153,-3.340906,-0.7433\H,0,-4.0 01776,-3.08523,-1.166769\H,0,-3.163259,-3.51179,0.330529\H,0,-2.706229 ,-4.288477,-1.201819\C,0,4.461939,-0.225908,0.455032\H,0,5.19987,0.591 109,0.504151\C,0,4.637029,-1.096341,1.693265\H,0,3.894431,-1.906608,1. 720784\H,0,4.567322,-0.529764,2.629132\H,0,5.629636,-1.566156,1.670161 \C,0,4.731324,-1.057206,-0.796253\H,0,5.764307,-1.430042,-0.775909\H,0 ,4.598842,-0.498082,-1.729077\H,0,4.065,-1.930302,-0.833218\C,0,3.2017 87,2.256303,-0.45302\H,0,2.216623,2.729038,-0.53769\C,0,4.089001,3.177 528,0.376393\H,0,5.079502,2.74276,0.569782\H,0,3.638253,3.441788,1.340 279\H,0,4.248087,4.116249,-0.173331\C,0,3.760511,2.085154,-1.860298\H, 0,3.775992,3.058396,-2.370099\H,0,3.16216,1.400531,-2.474883\H,0,4.794 292,1.713803,-1.843082\C,0,-0.22082,2.171296,-0.767728\C,0,0.149571,2. 666499,-2.019972\H,0,0.18239,1.988459,-2.874135\C,0,0.489886,4.008774, -2.16668\H,0,0.783073,4.384025,-3.145429\C,0,0.460006,4.867103,-1.0673 38\H,0,0.726264,5.9155,-1.182697\C,0,0.068551,4.372871,0.178051\H,0,0. 02421,5.038736,1.037951\C,0,-0.275318,3.032153,0.332667\H,0,-0.596741, 2.638805,1.299087\H,0,-0.858067,0.428218,-1.490609\H,0,-1.335282,0.720 745,0.052244\C,0,-5.743347,0.523325,-1.408902\C,0,-4.48325,0.538569,-0 .823005\C,0,-4.290621,0.945862,0.513627\C,0,-5.431274,1.393629,1.21571 1\C,0,-6.692514,1.36936,0.625756\C,0,-6.866835,0.926406,-0.685141\H,0, -5.847234,0.198411,-2.443532\H,0,-3.609158,0.242834,-1.403635\H,0,-5.3 2887,1.790352,2.223715\H,0,-7.550836,1.720178,1.197535\H,0,-7.854472,0 .917055,-1.141087\N,0,-2.993836,0.936633,1.014065\C,0,-2.784188,0.9056 35,2.319779\H,0,-3.660397,0.74636,2.990626\O,0,-1.656034,1.006848,2.86 2327\\Version=EM64L-G09RevD.01\State=1-A\HF=-2294.213539\RMSD=3.673e-0 9\Dipole=2.9684856,-1.7070647,0.0505114\Quadrupole=-6.8621981,10.74529 66,-3.8830985,14.3170517,11.7544803,-4.8447518\PG=C01 [X(C30H51Fe1N3O2 P2)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 14 hours 47 minutes 27.6 seconds. File lengths (MBytes): RWF= 1283 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 13 13:35:29 2017.