Entering Gaussian System, Link 0=g09 Initial command: /global/apps/gaussian/09.d01/l1.exe "/global/work/lluisas/4152600.stallo-adm.uit.no/Gau-21377.inp" -scrdir="/global/work/lluisas/4152600.stallo-adm.uit.no/" Entering Link 1 = /global/apps/gaussian/09.d01/l1.exe PID= 21378. 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 20-Apr-2017 ****************************************** %LindaWorkers=cib4-13 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/12/H-iPr-12-Int17-TS-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib4-13.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 Thu Apr 20 11:45:13 2017, MaxMem= 2097152000 cpu: 1.7 (Enter /global/apps/gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -1.33412 0.57152 -0.11765 H -2.09757 1.64783 0.63012 P 0.42203 1.9381 -0.09831 P -3.06396 -0.73928 0.34923 O -2.43358 1.61693 -2.5678 O -0.0534 -0.78657 -1.01284 N -0.59078 -0.09523 1.72836 H 0.00806 -0.88794 1.46342 N 1.37817 -2.63475 -1.11576 C -1.98352 1.1836 -1.57673 C 1.2929 1.45011 1.46134 H 2.01195 0.6727 1.16946 H 1.85799 2.27626 1.91358 C 0.27765 0.87424 2.42504 H 0.77779 0.38543 3.27875 H -0.37274 1.66087 2.83153 C -1.60478 -0.62374 2.66312 H -2.14108 0.23943 3.07976 H -1.108 -1.14184 3.4988 C -2.55961 -1.55248 1.9399 H -3.41954 -1.81311 2.57122 H -2.04779 -2.49036 1.67804 C 0.23158 3.78584 0.04669 H 1.25562 4.19178 0.03837 C -0.43139 4.19081 1.35771 H -0.52746 5.28433 1.39904 H 0.1445 3.88128 2.23826 H -1.44143 3.76643 1.44129 C -0.54794 4.35548 -1.13183 H -1.5806 3.9809 -1.13081 H -0.10154 4.1056 -2.10166 H -0.59314 5.45071 -1.06076 C 1.76258 1.6405 -1.36006 H 2.06075 0.61465 -1.0895 C 1.24312 1.59502 -2.79045 H 0.87031 2.57022 -3.13166 H 0.43793 0.85751 -2.88652 H 2.0569 1.30804 -3.47244 C 2.96651 2.56263 -1.22117 H 3.79374 2.19043 -1.84208 H 3.33888 2.62514 -0.18961 H 2.73783 3.5825 -1.56134 C -4.72503 0.01557 0.74207 H -5.3907 -0.8351 0.95592 C -4.6882 0.90606 1.97802 H -3.98821 1.74267 1.84719 H -4.40675 0.36009 2.88661 H -5.68611 1.33205 2.15014 C -5.26877 0.79308 -0.44985 H -6.27729 1.16681 -0.22714 H -5.33413 0.18848 -1.36268 H -4.63454 1.66278 -0.66828 C -3.44264 -2.21548 -0.73614 H -2.57411 -2.86174 -0.53498 C -4.69964 -2.9853 -0.35165 H -5.61111 -2.42266 -0.59442 H -4.72926 -3.2378 0.71642 H -4.7444 -3.9282 -0.91381 C -3.42396 -1.87512 -2.22115 H -3.4874 -2.79713 -2.81579 H -2.50369 -1.35015 -2.50509 H -4.27578 -1.24514 -2.51007 C -0.02848 -2.1084 -0.8774 H -0.65969 -2.67435 -1.61616 H -0.28124 -2.50372 0.13463 O 1.28759 -2.41372 2.24428 N 2.88018 -1.69233 0.77768 C 2.42517 -1.97841 2.00144 H 3.14254 -1.82445 2.83903 C 4.10889 -1.05327 0.59863 C 4.61323 -0.09427 1.49619 H 4.04023 0.17286 2.38335 C 5.82869 0.53932 1.24842 H 6.1993 1.2757 1.95974 C 6.5568 0.25884 0.09346 H 7.49883 0.76658 -0.10168 C 6.05506 -0.67652 -0.81273 H 6.60963 -0.90802 -1.72049 C 4.85153 -1.32645 -0.56227 H 4.47203 -2.07114 -1.26166 H 2.10866 -2.11337 -0.24494 C 1.45177 -4.07938 -0.89719 H 1.11122 -4.31049 0.11801 H 0.8274 -4.61979 -1.62313 H 2.49053 -4.41412 -1.00451 C 1.83302 -2.27673 -2.4612 H 1.15234 -2.70018 -3.21578 H 1.84131 -1.18811 -2.56167 H 2.83994 -2.6732 -2.633 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 16 14 1 14 12 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 15.9949146 14.0030740 1.0078250 14.0030740 12.0000000 NucSpn= 0 1 1 1 0 0 2 1 2 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 2.0440000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.0000000 0.4037610 2.7928460 0.4037610 0.0000000 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 8.0000000 7.0000000 1.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 12 1 1 16 14 12 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 1 1 0 2 0 1 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 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 8.0000000 7.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 12 1 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 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= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 20 11:45:14 2017, MaxMem= 2097152000 cpu: 1.7 (Enter /global/apps/gaussian/09.d01/l202.exe) Stoichiometry C27H53FeN3O3P2 Framework group C1[X(C27H53FeN3O3P2)] 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 -1.334117 0.571515 -0.117654 2 1 0 -2.097574 1.647827 0.630124 3 15 0 0.422029 1.938097 -0.098312 4 15 0 -3.063963 -0.739275 0.349225 5 8 0 -2.433583 1.616925 -2.567803 6 8 0 -0.053396 -0.786566 -1.012837 7 7 0 -0.590778 -0.095230 1.728359 8 1 0 0.008059 -0.887942 1.463415 9 7 0 1.378172 -2.634749 -1.115764 10 6 0 -1.983523 1.183598 -1.576725 11 6 0 1.292895 1.450110 1.461337 12 1 0 2.011954 0.672697 1.169459 13 1 0 1.857985 2.276260 1.913575 14 6 0 0.277653 0.874239 2.425042 15 1 0 0.777790 0.385434 3.278748 16 1 0 -0.372739 1.660867 2.831527 17 6 0 -1.604782 -0.623737 2.663124 18 1 0 -2.141081 0.239430 3.079759 19 1 0 -1.107999 -1.141840 3.498802 20 6 0 -2.559610 -1.552478 1.939901 21 1 0 -3.419540 -1.813113 2.571220 22 1 0 -2.047787 -2.490355 1.678036 23 6 0 0.231584 3.785840 0.046686 24 1 0 1.255624 4.191784 0.038368 25 6 0 -0.431387 4.190806 1.357713 26 1 0 -0.527456 5.284332 1.399037 27 1 0 0.144497 3.881282 2.238257 28 1 0 -1.441434 3.766428 1.441288 29 6 0 -0.547936 4.355479 -1.131828 30 1 0 -1.580597 3.980900 -1.130811 31 1 0 -0.101538 4.105605 -2.101655 32 1 0 -0.593135 5.450713 -1.060762 33 6 0 1.762578 1.640504 -1.360064 34 1 0 2.060747 0.614653 -1.089505 35 6 0 1.243123 1.595023 -2.790449 36 1 0 0.870309 2.570221 -3.131659 37 1 0 0.437933 0.857512 -2.886515 38 1 0 2.056903 1.308042 -3.472441 39 6 0 2.966508 2.562633 -1.221171 40 1 0 3.793741 2.190428 -1.842084 41 1 0 3.338884 2.625140 -0.189613 42 1 0 2.737829 3.582498 -1.561341 43 6 0 -4.725030 0.015566 0.742072 44 1 0 -5.390700 -0.835100 0.955924 45 6 0 -4.688200 0.906057 1.978019 46 1 0 -3.988209 1.742665 1.847193 47 1 0 -4.406753 0.360088 2.886608 48 1 0 -5.686111 1.332046 2.150135 49 6 0 -5.268772 0.793079 -0.449852 50 1 0 -6.277294 1.166814 -0.227143 51 1 0 -5.334129 0.188480 -1.362683 52 1 0 -4.634540 1.662782 -0.668282 53 6 0 -3.442637 -2.215480 -0.736143 54 1 0 -2.574111 -2.861744 -0.534984 55 6 0 -4.699638 -2.985295 -0.351650 56 1 0 -5.611115 -2.422659 -0.594417 57 1 0 -4.729260 -3.237804 0.716423 58 1 0 -4.744402 -3.928197 -0.913812 59 6 0 -3.423962 -1.875119 -2.221147 60 1 0 -3.487395 -2.797134 -2.815791 61 1 0 -2.503692 -1.350152 -2.505089 62 1 0 -4.275782 -1.245142 -2.510074 63 6 0 -0.028475 -2.108402 -0.877403 64 1 0 -0.659691 -2.674353 -1.616159 65 1 0 -0.281242 -2.503724 0.134633 66 8 0 1.287588 -2.413718 2.244278 67 7 0 2.880178 -1.692331 0.777680 68 6 0 2.425168 -1.978414 2.001444 69 1 0 3.142542 -1.824445 2.839030 70 6 0 4.108891 -1.053270 0.598634 71 6 0 4.613227 -0.094265 1.496189 72 1 0 4.040227 0.172859 2.383349 73 6 0 5.828694 0.539320 1.248424 74 1 0 6.199303 1.275697 1.959743 75 6 0 6.556800 0.258841 0.093455 76 1 0 7.498826 0.766581 -0.101682 77 6 0 6.055055 -0.676516 -0.812733 78 1 0 6.609630 -0.908021 -1.720490 79 6 0 4.851532 -1.326448 -0.562267 80 1 0 4.472032 -2.071142 -1.261663 81 1 0 2.108661 -2.113367 -0.244943 82 6 0 1.451771 -4.079379 -0.897193 83 1 0 1.111216 -4.310492 0.118011 84 1 0 0.827400 -4.619787 -1.623132 85 1 0 2.490531 -4.414115 -1.004509 86 6 0 1.833019 -2.276726 -2.461196 87 1 0 1.152339 -2.700179 -3.215783 88 1 0 1.841311 -1.188113 -2.561667 89 1 0 2.839944 -2.673195 -2.632997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1445217 0.0777439 0.0670831 Leave Link 202 at Thu Apr 20 11:45:14 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: 10 11 14 17 20 23 25 29 33 35 Centers: 39 43 45 49 53 55 59 63 68 70 Centers: 71 73 75 77 79 82 86 2 8 12 Centers: 13 15 16 18 19 21 22 24 26 27 Centers: 28 30 31 32 34 36 37 38 40 41 Centers: 42 44 46 47 48 50 51 52 54 56 Centers: 57 58 60 61 62 64 65 69 72 74 Centers: 76 78 80 81 83 84 85 87 88 89 Centers: 5 6 66 3 4 7 9 67 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 8 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 8 No pseudopotential on this center. 67 7 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 6 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 6 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1187 symmetry adapted cartesian basis functions of A symmetry. There are 1146 symmetry adapted basis functions of A symmetry. 1146 basis functions, 1772 primitive gaussians, 1187 cartesian basis functions 153 alpha electrons 153 beta electrons nuclear repulsion energy 5621.1202157771 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 = 88 ( 98.88%) GePol: Number of points = 5497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20615 GePol: Number of points with low weight = 399 GePol: Fraction of low-weight points (<1% of avg) = 7.26% GePol: Cavity surface area = 586.771 Ang**2 GePol: Cavity volume = 639.235 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0100202786 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 5621.1101954985 Hartrees. Leave Link 301 at Thu Apr 20 11:45:14 2017, MaxMem= 2097152000 cpu: 2.8 (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= 101475 NPrTT= 330072 LenC2= 84520 LenP2D= 177153. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1146 RedAO= T EigKep= 1.29D-06 NBF= 1146 NBsUse= 1144 1.00D-06 EigRej= 9.64D-07 NBFU= 1144 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= 1111 1111 1116 1116 1116 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Apr 20 11:45:19 2017, MaxMem= 2097152000 cpu: 78.4 (Enter /global/apps/gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 20 11:45:20 2017, MaxMem= 2097152000 cpu: 4.5 (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= -2256.07729425330 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Apr 20 11:45:37 2017, MaxMem= 2097152000 cpu: 278.6 (Enter /global/apps/gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4273345 IEndB= 4273345 NGot= 2097152000 MDV= 2094305452 LenX= 2094305452 LenY= 2092895296 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= 90651027. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 3873. Iteration 1 A*A^-1 deviation from orthogonality is 9.63D-15 for 4521 696. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3873. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-11 for 3648 3568. E= -2255.22552452248 DIIS: error= 1.59D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2255.22552452248 IErMin= 1 ErrMin= 1.59D-02 ErrMax= 1.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D+00 BMatP= 1.22D+00 IDIUse=3 WtCom= 8.41D-01 WtEn= 1.59D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.58D-02 MaxDP=9.11D+00 OVMax= 2.95D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.84D-03 CP: 9.06D-01 E= -2255.62622307034 Delta-E= -0.400698547865 Rises=F Damp=T DIIS: error= 8.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2255.62622307034 IErMin= 2 ErrMin= 8.20D-03 ErrMax= 8.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-01 BMatP= 1.22D+00 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02 Coeff-Com: -0.796D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.731D+00 0.173D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.93D-02 MaxDP=6.71D+00 DE=-4.01D-01 OVMax= 1.97D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-02 CP: 5.61D-01 1.11D+00 E= -2256.17352463763 Delta-E= -0.547301567284 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2256.17352463763 IErMin= 2 ErrMin= 8.20D-03 ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-01 BMatP= 3.15D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: -0.580D+00 0.126D+01 0.317D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.494D+00 0.108D+01 0.419D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.26D-03 MaxDP=1.31D+00 DE=-5.47D-01 OVMax= 2.45D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.39D-03 CP: 5.12D-01 1.40D+00 9.90D-01 E= -2255.72381982900 Delta-E= 0.449704808630 Rises=F Damp=F DIIS: error= 3.41D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2256.17352463763 IErMin= 2 ErrMin= 8.20D-03 ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D+00 BMatP= 3.15D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.704D+00 0.296D+00 Coeff: 0.000D+00 0.000D+00 0.704D+00 0.296D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=7.92D-03 MaxDP=1.76D+00 DE= 4.50D-01 OVMax= 2.00D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.23D-03 CP: 5.83D-01 1.14D+00 7.19D-01 1.43D-01 E= -2256.18520931874 Delta-E= -0.461389489739 Rises=F Damp=F DIIS: error= 1.16D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2256.18520931874 IErMin= 2 ErrMin= 8.20D-03 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 3.15D-01 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.809D-01 0.208D+00 0.415D+00 0.203D+00 0.255D+00 Coeff-En: 0.000D+00 0.000D+00 0.478D+00 0.214D+00 0.308D+00 Coeff: -0.714D-01 0.184D+00 0.422D+00 0.205D+00 0.261D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=9.57D-01 DE=-4.61D-01 OVMax= 7.72D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-03 CP: 5.46D-01 1.01D+00 8.04D-01 1.46D-01 4.50D-01 E= -2256.34016636992 Delta-E= -0.154957051182 Rises=F Damp=F DIIS: error= 8.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2256.34016636992 IErMin= 6 ErrMin= 8.25D-04 ErrMax= 8.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 2.19D-01 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.25D-03 Coeff-Com: 0.737D-02-0.137D-01 0.283D-01 0.378D-01 0.613D-01 0.879D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.731D-02-0.136D-01 0.281D-01 0.375D-01 0.608D-01 0.880D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.20D-04 MaxDP=3.14D-01 DE=-1.55D-01 OVMax= 8.74D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.37D-04 CP: 5.30D-01 1.04D+00 8.15D-01 1.86D-01 4.59D-01 CP: 1.01D+00 E= -2256.34054722319 Delta-E= -0.000380853273 Rises=F Damp=F DIIS: error= 8.54D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2256.34054722319 IErMin= 6 ErrMin= 8.25D-04 ErrMax= 8.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-04 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.25D-03 Coeff-Com: 0.292D-02-0.732D-02-0.141D-02 0.160D-02 0.195D-01 0.483D+00 Coeff-Com: 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.399D+00 Coeff-En: 0.601D+00 Coeff: 0.290D-02-0.726D-02-0.140D-02 0.158D-02 0.194D-01 0.483D+00 Coeff: 0.502D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.02D-04 MaxDP=1.03D-01 DE=-3.81D-04 OVMax= 4.73D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.39D-05 CP: 5.35D-01 1.03D+00 8.12D-01 1.71D-01 4.69D-01 CP: 1.01D+00 7.27D-01 E= -2256.34107928412 Delta-E= -0.000532060923 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2256.34107928412 IErMin= 8 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 7.78D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.878D-04-0.706D-03-0.905D-03-0.415D-02 0.601D-02 0.185D+00 Coeff-Com: 0.277D+00 0.537D+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: 0.875D-04-0.704D-03-0.902D-03-0.414D-02 0.599D-02 0.185D+00 Coeff: 0.276D+00 0.539D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=2.75D-02 DE=-5.32D-04 OVMax= 1.30D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-05 CP: 5.36D-01 1.03D+00 8.12D-01 1.65D-01 4.71D-01 CP: 1.00D+00 6.97D-01 9.87D-01 E= -2256.34111389188 Delta-E= -0.000034607763 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2256.34111389188 IErMin= 9 ErrMin= 9.97D-05 ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 5.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-03 0.302D-03-0.115D-02-0.257D-02 0.298D-03 0.404D-01 Coeff-Com: 0.898D-01 0.295D+00 0.578D+00 Coeff: -0.211D-03 0.302D-03-0.115D-02-0.257D-02 0.298D-03 0.404D-01 Coeff: 0.898D-01 0.295D+00 0.578D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.41D-03 DE=-3.46D-05 OVMax= 4.02D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.71D-01 CP: 1.00D+00 7.18D-01 1.00D+00 1.21D+00 E= -2256.34111596123 Delta-E= -0.000002069350 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2256.34111596123 IErMin=10 ErrMin= 4.97D-05 ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-04 0.161D-03-0.141D-02-0.217D-03-0.174D-02-0.192D-01 Coeff-Com: -0.113D-01 0.357D-01 0.296D+00 0.703D+00 Coeff: -0.755D-04 0.161D-03-0.141D-02-0.217D-03-0.174D-02-0.192D-01 Coeff: -0.113D-01 0.357D-01 0.296D+00 0.703D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=1.75D-03 DE=-2.07D-06 OVMax= 3.73D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.71D-01 CP: 1.00D+00 7.28D-01 1.04D+00 1.26D+00 8.28D-01 E= -2256.34111713105 Delta-E= -0.000001169819 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2256.34111713105 IErMin=11 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.205D-04-0.906D-03 0.242D-03-0.116D-02-0.156D-01 Coeff-Com: -0.169D-01-0.192D-01 0.840D-01 0.371D+00 0.599D+00 Coeff: 0.131D-04-0.205D-04-0.906D-03 0.242D-03-0.116D-02-0.156D-01 Coeff: -0.169D-01-0.192D-01 0.840D-01 0.371D+00 0.599D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=8.06D-04 DE=-1.17D-06 OVMax= 1.05D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.03D-01 CP: 9.51D-01 E= -2256.34111727474 Delta-E= -0.000000143690 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2256.34111727474 IErMin=12 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-06-0.625D-06-0.238D-03 0.954D-04-0.266D-03-0.304D-02 Coeff-Com: -0.391D-02-0.118D-01-0.113D-01 0.328D-01 0.269D+00 0.729D+00 Coeff: -0.695D-06-0.625D-06-0.238D-03 0.954D-04-0.266D-03-0.304D-02 Coeff: -0.391D-02-0.118D-01-0.113D-01 0.328D-01 0.269D+00 0.729D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.26D-04 DE=-1.44D-07 OVMax= 3.76D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.29D+00 9.05D-01 CP: 9.98D-01 1.17D+00 E= -2256.34111728475 Delta-E= -0.000000010014 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2256.34111728475 IErMin=13 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-05 0.627D-05-0.197D-04 0.135D-04-0.506D-05 0.354D-03 Coeff-Com: 0.198D-03-0.322D-02-0.149D-01-0.282D-01 0.623D-01 0.370D+00 Coeff-Com: 0.614D+00 Coeff: -0.366D-05 0.627D-05-0.197D-04 0.135D-04-0.506D-05 0.354D-03 Coeff: 0.198D-03-0.322D-02-0.149D-01-0.282D-01 0.623D-01 0.370D+00 Coeff: 0.614D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=5.05D-05 DE=-1.00D-08 OVMax= 1.09D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.16D-01 CP: 1.03D+00 1.19D+00 8.80D-01 E= -2256.34111728610 Delta-E= -0.000000001352 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2256.34111728610 IErMin=14 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-05 0.714D-05 0.221D-04-0.793D-05 0.335D-04 0.635D-03 Coeff-Com: 0.694D-03-0.244D-03-0.768D-02-0.216D-01 0.387D-02 0.134D+00 Coeff-Com: 0.378D+00 0.513D+00 Coeff: -0.389D-05 0.714D-05 0.221D-04-0.793D-05 0.335D-04 0.635D-03 Coeff: 0.694D-03-0.244D-03-0.768D-02-0.216D-01 0.387D-02 0.134D+00 Coeff: 0.378D+00 0.513D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.29D-05 DE=-1.35D-09 OVMax= 4.95D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.29D+00 9.16D-01 CP: 1.04D+00 1.21D+00 9.20D-01 9.92D-01 E= -2256.34111728570 Delta-E= 0.000000000402 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2256.34111728610 IErMin=15 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05 0.380D-05 0.159D-04-0.660D-05 0.202D-04 0.311D-03 Coeff-Com: 0.353D-03 0.298D-03-0.226D-02-0.778D-02-0.652D-02 0.211D-01 Coeff-Com: 0.116D+00 0.275D+00 0.604D+00 Coeff: -0.210D-05 0.380D-05 0.159D-04-0.660D-05 0.202D-04 0.311D-03 Coeff: 0.353D-03 0.298D-03-0.226D-02-0.778D-02-0.652D-02 0.211D-01 Coeff: 0.116D+00 0.275D+00 0.604D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=6.67D-06 DE= 4.02D-10 OVMax= 2.48D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.24D-08 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.17D-01 CP: 1.04D+00 1.21D+00 9.39D-01 1.06D+00 9.51D-01 E= -2256.34111728556 Delta-E= 0.000000000139 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2256.34111728610 IErMin=16 ErrMin= 5.95D-08 ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-06 0.475D-06 0.337D-05-0.101D-05 0.229D-05-0.102D-04 Coeff-Com: -0.168D-04 0.151D-03 0.656D-03 0.138D-02-0.404D-02-0.220D-01 Coeff-Com: -0.373D-01 0.305D-02 0.276D+00 0.782D+00 Coeff: -0.326D-06 0.475D-06 0.337D-05-0.101D-05 0.229D-05-0.102D-04 Coeff: -0.168D-04 0.151D-03 0.656D-03 0.138D-02-0.404D-02-0.220D-01 Coeff: -0.373D-01 0.305D-02 0.276D+00 0.782D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=1.15D-05 DE= 1.39D-10 OVMax= 2.07D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.17D-01 CP: 1.04D+00 1.22D+00 9.50D-01 1.10D+00 1.05D+00 CP: 1.21D+00 E= -2256.34111728602 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -2256.34111728610 IErMin=17 ErrMin= 1.81D-08 ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 7.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-06-0.403D-06-0.636D-06 0.453D-06-0.131D-05-0.347D-04 Coeff-Com: -0.422D-04 0.228D-04 0.491D-03 0.131D-02-0.692D-03-0.102D-01 Coeff-Com: -0.266D-01-0.304D-01 0.267D-01 0.308D+00 0.732D+00 Coeff: 0.179D-06-0.403D-06-0.636D-06 0.453D-06-0.131D-05-0.347D-04 Coeff: -0.422D-04 0.228D-04 0.491D-03 0.131D-02-0.692D-03-0.102D-01 Coeff: -0.266D-01-0.304D-01 0.267D-01 0.308D+00 0.732D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.12D-06 DE=-4.62D-10 OVMax= 7.53D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.17D-01 CP: 1.04D+00 1.22D+00 9.50D-01 1.11D+00 1.08D+00 CP: 1.30D+00 1.17D+00 E= -2256.34111728617 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 9.87D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2256.34111728617 IErMin=18 ErrMin= 9.87D-09 ErrMax= 9.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 7.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-06-0.295D-06-0.772D-06 0.403D-06-0.938D-06-0.160D-04 Coeff-Com: -0.186D-04-0.126D-04 0.144D-03 0.441D-03 0.300D-03-0.173D-02 Coeff-Com: -0.735D-02-0.150D-01-0.269D-01 0.421D-01 0.373D+00 0.636D+00 Coeff: 0.159D-06-0.295D-06-0.772D-06 0.403D-06-0.938D-06-0.160D-04 Coeff: -0.186D-04-0.126D-04 0.144D-03 0.441D-03 0.300D-03-0.173D-02 Coeff: -0.735D-02-0.150D-01-0.269D-01 0.421D-01 0.373D+00 0.636D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=6.26D-06 DE=-1.48D-10 OVMax= 3.23D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.17D-01 CP: 1.04D+00 1.22D+00 9.48D-01 1.10D+00 1.11D+00 CP: 1.35D+00 1.44D+00 1.99D+00 E= -2256.34111728611 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -2256.34111728617 IErMin=18 ErrMin= 9.87D-09 ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-07-0.138D-06-0.309D-06 0.145D-06-0.316D-06-0.472D-05 Coeff-Com: -0.529D-05-0.936D-05 0.176D-04 0.845D-04 0.263D-03 0.340D-03 Coeff-Com: -0.566D-03-0.426D-02-0.184D-01-0.174D-01 0.104D+00 0.341D+00 Coeff-Com: 0.595D+00 Coeff: 0.867D-07-0.138D-06-0.309D-06 0.145D-06-0.316D-06-0.472D-05 Coeff: -0.529D-05-0.936D-05 0.176D-04 0.845D-04 0.263D-03 0.340D-03 Coeff: -0.566D-03-0.426D-02-0.184D-01-0.174D-01 0.104D+00 0.341D+00 Coeff: 0.595D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=1.77D-05 DE= 6.73D-11 OVMax= 1.40D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 5.36D-01 1.03D+00 8.12D-01 1.64D-01 4.72D-01 CP: 1.00D+00 7.32D-01 1.05D+00 1.28D+00 9.16D-01 CP: 1.04D+00 1.22D+00 9.43D-01 1.08D+00 1.15D+00 CP: 1.35D+00 1.90D+00 3.00D+00 2.86D+00 E= -2256.34111728666 Delta-E= -0.000000000555 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2256.34111728666 IErMin=18 ErrMin= 9.87D-09 ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-14 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-07-0.140D-06-0.304D-06 0.127D-06-0.264D-06-0.298D-05 Coeff-Com: -0.302D-05-0.124D-04-0.155D-04 0.227D-05 0.358D-03 0.116D-02 Coeff-Com: 0.136D-02-0.263D-02-0.235D-01-0.438D-01 0.666D-01 0.401D+00 Coeff-Com: 0.104D+01-0.436D+00 Coeff: 0.954D-07-0.140D-06-0.304D-06 0.127D-06-0.264D-06-0.298D-05 Coeff: -0.302D-05-0.124D-04-0.155D-04 0.227D-05 0.358D-03 0.116D-02 Coeff: 0.136D-02-0.263D-02-0.235D-01-0.438D-01 0.666D-01 0.401D+00 Coeff: 0.104D+01-0.436D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=1.80D-05 DE=-5.55D-10 OVMax= 2.39D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2256.34111728772 Delta-E= -0.000000001056 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2256.34111728772 IErMin=17 ErrMin= 9.87D-09 ErrMax= 4.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-07-0.230D-06 0.952D-07-0.244D-06-0.246D-05-0.211D-05 Coeff-Com: -0.107D-04-0.204D-04-0.186D-04 0.331D-03 0.121D-02 0.166D-02 Coeff-Com: -0.189D-02-0.217D-01-0.436D-01 0.546D-01 0.376D+00 0.101D+01 Coeff-Com: -0.415D+00 0.430D-01 Coeff: 0.439D-07-0.230D-06 0.952D-07-0.244D-06-0.246D-05-0.211D-05 Coeff: -0.107D-04-0.204D-04-0.186D-04 0.331D-03 0.121D-02 0.166D-02 Coeff: -0.189D-02-0.217D-01-0.436D-01 0.546D-01 0.376D+00 0.101D+01 Coeff: -0.415D+00 0.430D-01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.85D-06 DE=-1.06D-09 OVMax= 8.49D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 E= -2256.34111728787 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2256.34111728787 IErMin=16 ErrMin= 9.87D-09 ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.14D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.92D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.92D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.97D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.11D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.349D-05-0.260D-04-0.771D-04 0.105D-03 0.743D-03 0.148D-02 Coeff-Com: -0.471D-03-0.147D-01-0.324D-01 0.387D-01 0.328D+00 0.961D+00 Coeff-Com: -0.378D+00-0.108D+01 0.118D+01 Coeff: -0.349D-05-0.260D-04-0.771D-04 0.105D-03 0.743D-03 0.148D-02 Coeff: -0.471D-03-0.147D-01-0.324D-01 0.387D-01 0.328D+00 0.961D+00 Coeff: -0.378D+00-0.108D+01 0.118D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=5.51D-06 DE=-1.57D-10 OVMax= 1.22D-08 Cycle 23 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 2.36D+00 E= -2256.34111728740 Delta-E= 0.000000000473 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 23 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2256.34111728787 IErMin=11 ErrMin= 9.87D-09 ErrMax= 3.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-13 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.17D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.128D-04-0.520D-04 0.895D-04 0.571D-03 0.108D-02-0.917D-03 Coeff-Com: -0.146D-01-0.299D-01 0.435D-01 0.329D+00 0.959D+00-0.395D+00 Coeff-Com: -0.113D+01 0.104D+01 0.195D+00 Coeff: -0.128D-04-0.520D-04 0.895D-04 0.571D-03 0.108D-02-0.917D-03 Coeff: -0.146D-01-0.299D-01 0.435D-01 0.329D+00 0.959D+00-0.395D+00 Coeff: -0.113D+01 0.104D+01 0.195D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=1.28D-06 DE= 4.73D-10 OVMax= 3.96D-09 Cycle 24 Pass 1 IDiag 1: RMSU= 4.12D-09 CP: 1.00D+00 2.66D+00 1.22D+00 E= -2256.34111728740 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 24 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2256.34111728787 IErMin=10 ErrMin= 9.87D-09 ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-13 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.50D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.297D-04 0.498D-04 0.335D-03 0.634D-03-0.123D-02-0.136D-01 Coeff-Com: -0.255D-01 0.485D-01 0.327D+00 0.944D+00-0.384D+00-0.111D+01 Coeff-Com: 0.105D+01 0.229D+00-0.585D-01 Coeff: -0.297D-04 0.498D-04 0.335D-03 0.634D-03-0.123D-02-0.136D-01 Coeff: -0.255D-01 0.485D-01 0.327D+00 0.944D+00-0.384D+00-0.111D+01 Coeff: 0.105D+01 0.229D+00-0.585D-01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.06D-09 MaxDP=6.43D-07 DE= 9.09D-13 OVMax= 4.63D-09 Error on total polarization charges = 0.07146 SCF Done: E(RM06) = -2256.34111729 A.U. after 24 cycles NFock= 24 Conv=0.21D-08 -V/T= 2.0274 KE= 2.196246621551D+03 PE=-1.653024706978D+04 EE= 6.456549135443D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.29 (included in total energy above) Leave Link 502 at Thu Apr 20 12:42:19 2017, MaxMem= 2097152000 cpu: 54225.4 (Enter /global/apps/gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Apr 20 12:42:19 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22641 -77.22339 -19.22796 -19.16456 -19.12404 Alpha occ. eigenvalues -- -14.41255 -14.40409 -14.36435 -10.31534 -10.29979 Alpha occ. eigenvalues -- -10.28657 -10.27489 -10.26309 -10.26239 -10.25573 Alpha occ. eigenvalues -- -10.25230 -10.24137 -10.24080 -10.24038 -10.23834 Alpha occ. eigenvalues -- -10.23814 -10.23477 -10.23456 -10.23328 -10.23224 Alpha occ. eigenvalues -- -10.23113 -10.23112 -10.22397 -10.22085 -10.22083 Alpha occ. eigenvalues -- -10.22039 -10.22021 -10.21970 -10.21834 -10.21294 Alpha occ. eigenvalues -- -6.65607 -6.65332 -4.77478 -4.77421 -4.77198 Alpha occ. eigenvalues -- -4.77141 -4.77132 -4.76861 -3.45935 -2.24713 Alpha occ. eigenvalues -- -2.23224 -2.22233 -1.09554 -1.03639 -0.99172 Alpha occ. eigenvalues -- -0.94135 -0.93203 -0.92014 -0.85160 -0.82134 Alpha occ. eigenvalues -- -0.81652 -0.79161 -0.78877 -0.78404 -0.75659 Alpha occ. eigenvalues -- -0.74229 -0.74053 -0.72117 -0.69197 -0.68991 Alpha occ. eigenvalues -- -0.68969 -0.68673 -0.67602 -0.66285 -0.65580 Alpha occ. eigenvalues -- -0.63332 -0.61510 -0.61061 -0.60446 -0.60085 Alpha occ. eigenvalues -- -0.58991 -0.58656 -0.56767 -0.55064 -0.54136 Alpha occ. eigenvalues -- -0.53377 -0.53204 -0.51257 -0.50218 -0.49587 Alpha occ. eigenvalues -- -0.48948 -0.48635 -0.47653 -0.47421 -0.47062 Alpha occ. eigenvalues -- -0.46867 -0.46718 -0.45964 -0.45520 -0.45136 Alpha occ. eigenvalues -- -0.44794 -0.44705 -0.43884 -0.43410 -0.43107 Alpha occ. eigenvalues -- -0.42845 -0.42688 -0.42605 -0.42501 -0.42069 Alpha occ. eigenvalues -- -0.41676 -0.41376 -0.41050 -0.40878 -0.40653 Alpha occ. eigenvalues -- -0.40581 -0.40450 -0.40170 -0.39825 -0.39599 Alpha occ. eigenvalues -- -0.39142 -0.38964 -0.38631 -0.38571 -0.38108 Alpha occ. eigenvalues -- -0.37785 -0.37504 -0.37240 -0.36888 -0.36635 Alpha occ. eigenvalues -- -0.36514 -0.35740 -0.35528 -0.35322 -0.35052 Alpha occ. eigenvalues -- -0.34932 -0.34628 -0.34389 -0.34190 -0.33944 Alpha occ. eigenvalues -- -0.32454 -0.31275 -0.31133 -0.30620 -0.30285 Alpha occ. eigenvalues -- -0.29955 -0.29419 -0.27903 -0.27686 -0.26733 Alpha occ. eigenvalues -- -0.25691 -0.25151 -0.24130 -0.23906 -0.22256 Alpha occ. eigenvalues -- -0.22011 -0.19793 -0.18668 Alpha virt. eigenvalues -- -0.03115 -0.02845 -0.02735 -0.02472 -0.01685 Alpha virt. eigenvalues -- -0.01512 -0.01322 -0.01257 -0.01187 -0.00947 Alpha virt. eigenvalues -- -0.00740 -0.00285 -0.00041 0.00226 0.00240 Alpha virt. eigenvalues -- 0.00697 0.00863 0.01070 0.01231 0.01418 Alpha virt. eigenvalues -- 0.01614 0.01815 0.02289 0.02528 0.02730 Alpha virt. eigenvalues -- 0.02946 0.03247 0.03383 0.03471 0.03624 Alpha virt. eigenvalues -- 0.03899 0.04096 0.04260 0.04459 0.04652 Alpha virt. eigenvalues -- 0.04709 0.04806 0.05300 0.05555 0.05903 Alpha virt. eigenvalues -- 0.06129 0.06342 0.06462 0.06794 0.06977 Alpha virt. eigenvalues -- 0.07109 0.07214 0.07446 0.07660 0.08024 Alpha virt. eigenvalues -- 0.08169 0.08424 0.08542 0.08768 0.08861 Alpha virt. eigenvalues -- 0.09018 0.09149 0.09291 0.09448 0.09626 Alpha virt. eigenvalues -- 0.09765 0.10198 0.10385 0.10485 0.10689 Alpha virt. eigenvalues -- 0.10763 0.10963 0.11028 0.11153 0.11359 Alpha virt. eigenvalues -- 0.11502 0.11639 0.11821 0.11993 0.12231 Alpha virt. eigenvalues -- 0.12443 0.12615 0.12860 0.12867 0.13146 Alpha virt. eigenvalues -- 0.13515 0.13579 0.13610 0.13946 0.14091 Alpha virt. eigenvalues -- 0.14231 0.14461 0.14587 0.14717 0.14894 Alpha virt. eigenvalues -- 0.15035 0.15329 0.15425 0.15609 0.15900 Alpha virt. eigenvalues -- 0.16120 0.16263 0.16315 0.16406 0.16601 Alpha virt. eigenvalues -- 0.16819 0.16926 0.17009 0.17240 0.17420 Alpha virt. eigenvalues -- 0.17667 0.17755 0.17935 0.17979 0.18160 Alpha virt. eigenvalues -- 0.18429 0.18471 0.18696 0.18877 0.19044 Alpha virt. eigenvalues -- 0.19081 0.19163 0.19327 0.19456 0.19602 Alpha virt. eigenvalues -- 0.19741 0.19922 0.19942 0.20174 0.20323 Alpha virt. eigenvalues -- 0.20460 0.20610 0.20836 0.20892 0.21242 Alpha virt. eigenvalues -- 0.21297 0.21547 0.21573 0.21622 0.21861 Alpha virt. eigenvalues -- 0.22020 0.22163 0.22212 0.22495 0.22653 Alpha virt. eigenvalues -- 0.22735 0.22802 0.22957 0.23182 0.23400 Alpha virt. eigenvalues -- 0.23482 0.23577 0.23959 0.24004 0.24305 Alpha virt. eigenvalues -- 0.24646 0.24697 0.24925 0.25326 0.25371 Alpha virt. eigenvalues -- 0.25500 0.25716 0.25851 0.26114 0.26178 Alpha virt. eigenvalues -- 0.26431 0.26537 0.26731 0.26956 0.27059 Alpha virt. eigenvalues -- 0.27144 0.27247 0.27731 0.27863 0.28192 Alpha virt. eigenvalues -- 0.28468 0.28757 0.28867 0.29011 0.29172 Alpha virt. eigenvalues -- 0.29363 0.29527 0.29784 0.30038 0.30125 Alpha virt. eigenvalues -- 0.30475 0.30792 0.30899 0.31129 0.31250 Alpha virt. eigenvalues -- 0.31378 0.31833 0.32019 0.32270 0.32429 Alpha virt. eigenvalues -- 0.32654 0.32796 0.33161 0.33354 0.33539 Alpha virt. eigenvalues -- 0.33688 0.33876 0.33955 0.34090 0.34566 Alpha virt. eigenvalues -- 0.34933 0.35016 0.35668 0.35840 0.36149 Alpha virt. eigenvalues -- 0.36343 0.36701 0.36811 0.37148 0.37507 Alpha virt. eigenvalues -- 0.37915 0.38545 0.38816 0.39290 0.39387 Alpha virt. eigenvalues -- 0.39840 0.40025 0.40549 0.40639 0.41159 Alpha virt. eigenvalues -- 0.42205 0.42382 0.42518 0.42771 0.43069 Alpha virt. eigenvalues -- 0.43378 0.43928 0.44017 0.44352 0.44627 Alpha virt. eigenvalues -- 0.45023 0.45306 0.45699 0.45739 0.46420 Alpha virt. eigenvalues -- 0.46582 0.46924 0.47150 0.47279 0.48131 Alpha virt. eigenvalues -- 0.48509 0.48918 0.49171 0.49503 0.49720 Alpha virt. eigenvalues -- 0.50304 0.50911 0.50994 0.51250 0.51311 Alpha virt. eigenvalues -- 0.52135 0.52457 0.52683 0.53233 0.53424 Alpha virt. eigenvalues -- 0.53714 0.53871 0.54344 0.54576 0.54829 Alpha virt. eigenvalues -- 0.55059 0.55387 0.55693 0.55740 0.56429 Alpha virt. eigenvalues -- 0.56801 0.57238 0.57618 0.57916 0.58061 Alpha virt. eigenvalues -- 0.58168 0.58440 0.58552 0.58945 0.58988 Alpha virt. eigenvalues -- 0.59110 0.59658 0.59888 0.60207 0.60714 Alpha virt. eigenvalues -- 0.61098 0.61239 0.61487 0.61746 0.62028 Alpha virt. eigenvalues -- 0.62492 0.62652 0.62896 0.63472 0.63710 Alpha virt. eigenvalues -- 0.63842 0.63889 0.64099 0.64660 0.64913 Alpha virt. eigenvalues -- 0.64989 0.65660 0.65766 0.66109 0.66177 Alpha virt. eigenvalues -- 0.66450 0.67173 0.67373 0.67832 0.68028 Alpha virt. eigenvalues -- 0.68254 0.68594 0.68863 0.69011 0.69251 Alpha virt. eigenvalues -- 0.69427 0.69552 0.69678 0.69962 0.70083 Alpha virt. eigenvalues -- 0.70297 0.70766 0.71027 0.71186 0.71505 Alpha virt. eigenvalues -- 0.71765 0.71972 0.72336 0.72536 0.72636 Alpha virt. eigenvalues -- 0.73011 0.73356 0.73487 0.74007 0.74166 Alpha virt. eigenvalues -- 0.74376 0.74552 0.74761 0.75113 0.75254 Alpha virt. eigenvalues -- 0.75564 0.75602 0.76117 0.76330 0.76609 Alpha virt. eigenvalues -- 0.76750 0.76878 0.77078 0.77686 0.77763 Alpha virt. eigenvalues -- 0.78098 0.78503 0.78744 0.79300 0.79509 Alpha virt. eigenvalues -- 0.79752 0.80249 0.80415 0.80542 0.80803 Alpha virt. eigenvalues -- 0.81556 0.81795 0.81968 0.82316 0.82434 Alpha virt. eigenvalues -- 0.82752 0.83062 0.83229 0.83850 0.84267 Alpha virt. eigenvalues -- 0.84411 0.84740 0.84908 0.85466 0.85893 Alpha virt. eigenvalues -- 0.86159 0.86545 0.87314 0.87440 0.87836 Alpha virt. eigenvalues -- 0.88433 0.88611 0.89042 0.89579 0.90244 Alpha virt. eigenvalues -- 0.90591 0.91398 0.91742 0.92094 0.92296 Alpha virt. eigenvalues -- 0.92682 0.93294 0.94336 0.94460 0.94912 Alpha virt. eigenvalues -- 0.95455 0.96081 0.96501 0.97480 0.97652 Alpha virt. eigenvalues -- 0.98243 0.98669 0.99444 0.99969 1.00837 Alpha virt. eigenvalues -- 1.01160 1.01245 1.01457 1.01991 1.02975 Alpha virt. eigenvalues -- 1.03723 1.03920 1.04923 1.05400 1.05545 Alpha virt. eigenvalues -- 1.05885 1.05992 1.06427 1.06985 1.07132 Alpha virt. eigenvalues -- 1.07743 1.08297 1.08586 1.09648 1.10002 Alpha virt. eigenvalues -- 1.10513 1.11098 1.11945 1.12349 1.12552 Alpha virt. eigenvalues -- 1.12685 1.13468 1.14127 1.14767 1.15230 Alpha virt. eigenvalues -- 1.16174 1.16636 1.17755 1.17999 1.18476 Alpha virt. eigenvalues -- 1.19323 1.20100 1.20662 1.21619 1.21908 Alpha virt. eigenvalues -- 1.22874 1.23124 1.24377 1.24491 1.24775 Alpha virt. eigenvalues -- 1.25806 1.26259 1.27075 1.28736 1.29272 Alpha virt. eigenvalues -- 1.29928 1.30168 1.31150 1.31481 1.31974 Alpha virt. eigenvalues -- 1.32334 1.33466 1.34024 1.34412 1.34735 Alpha virt. eigenvalues -- 1.35387 1.36172 1.36984 1.37860 1.38597 Alpha virt. eigenvalues -- 1.39346 1.39972 1.40516 1.40981 1.41372 Alpha virt. eigenvalues -- 1.41736 1.42996 1.43358 1.43807 1.44168 Alpha virt. eigenvalues -- 1.45048 1.45402 1.45755 1.46000 1.46396 Alpha virt. eigenvalues -- 1.47102 1.47702 1.48432 1.48564 1.48879 Alpha virt. eigenvalues -- 1.49131 1.49534 1.49943 1.50189 1.50695 Alpha virt. eigenvalues -- 1.50956 1.51262 1.51601 1.52273 1.52623 Alpha virt. eigenvalues -- 1.53170 1.53297 1.54035 1.54205 1.54497 Alpha virt. eigenvalues -- 1.54838 1.55104 1.55630 1.56399 1.56861 Alpha virt. eigenvalues -- 1.57078 1.57279 1.58091 1.58301 1.58556 Alpha virt. eigenvalues -- 1.58687 1.58956 1.59289 1.59459 1.59939 Alpha virt. eigenvalues -- 1.60082 1.60310 1.60641 1.61145 1.61237 Alpha virt. eigenvalues -- 1.61719 1.61853 1.62146 1.62367 1.63229 Alpha virt. eigenvalues -- 1.63372 1.63740 1.63819 1.64091 1.64746 Alpha virt. eigenvalues -- 1.65073 1.65251 1.65638 1.65848 1.66094 Alpha virt. eigenvalues -- 1.66186 1.66521 1.66876 1.67311 1.67590 Alpha virt. eigenvalues -- 1.67689 1.68061 1.68314 1.68661 1.69240 Alpha virt. eigenvalues -- 1.69585 1.70028 1.70597 1.70929 1.71038 Alpha virt. eigenvalues -- 1.71734 1.71765 1.72370 1.72517 1.72620 Alpha virt. eigenvalues -- 1.73070 1.73638 1.73967 1.74266 1.74736 Alpha virt. eigenvalues -- 1.75725 1.75957 1.76424 1.76596 1.76947 Alpha virt. eigenvalues -- 1.77495 1.77701 1.78515 1.78851 1.79325 Alpha virt. eigenvalues -- 1.79798 1.79968 1.80353 1.80523 1.80978 Alpha virt. eigenvalues -- 1.81547 1.81773 1.81952 1.82062 1.82702 Alpha virt. eigenvalues -- 1.83423 1.83906 1.84024 1.84535 1.84888 Alpha virt. eigenvalues -- 1.85366 1.85821 1.86237 1.86562 1.87251 Alpha virt. eigenvalues -- 1.87485 1.87726 1.88108 1.88527 1.89395 Alpha virt. eigenvalues -- 1.89746 1.90159 1.90765 1.91021 1.91415 Alpha virt. eigenvalues -- 1.92025 1.92238 1.92842 1.93638 1.94328 Alpha virt. eigenvalues -- 1.94583 1.94780 1.95402 1.95736 1.96096 Alpha virt. eigenvalues -- 1.96650 1.96971 1.97227 1.97558 1.98063 Alpha virt. eigenvalues -- 1.98516 1.99003 1.99479 1.99955 2.01520 Alpha virt. eigenvalues -- 2.01996 2.02177 2.02650 2.02893 2.03245 Alpha virt. eigenvalues -- 2.03763 2.04269 2.05355 2.05728 2.06265 Alpha virt. eigenvalues -- 2.07587 2.07765 2.08492 2.08749 2.09547 Alpha virt. eigenvalues -- 2.09902 2.10055 2.11093 2.11347 2.11751 Alpha virt. eigenvalues -- 2.11988 2.12534 2.12863 2.12986 2.13796 Alpha virt. eigenvalues -- 2.14720 2.15091 2.15249 2.15986 2.16558 Alpha virt. eigenvalues -- 2.17019 2.18924 2.19225 2.19353 2.20365 Alpha virt. eigenvalues -- 2.20538 2.21431 2.21806 2.22519 2.23156 Alpha virt. eigenvalues -- 2.23601 2.24748 2.25199 2.25450 2.26292 Alpha virt. eigenvalues -- 2.26814 2.28025 2.28230 2.28930 2.29265 Alpha virt. eigenvalues -- 2.30256 2.30994 2.31682 2.32327 2.33139 Alpha virt. eigenvalues -- 2.33226 2.33462 2.34383 2.34617 2.35146 Alpha virt. eigenvalues -- 2.35570 2.35862 2.36100 2.36978 2.37739 Alpha virt. eigenvalues -- 2.38254 2.38937 2.39419 2.39833 2.40255 Alpha virt. eigenvalues -- 2.40872 2.41593 2.41962 2.42878 2.43303 Alpha virt. eigenvalues -- 2.44367 2.44889 2.45431 2.45646 2.46301 Alpha virt. eigenvalues -- 2.47118 2.47376 2.47435 2.48087 2.48475 Alpha virt. eigenvalues -- 2.48803 2.49079 2.49534 2.49790 2.50129 Alpha virt. eigenvalues -- 2.50607 2.50803 2.51125 2.51529 2.51986 Alpha virt. eigenvalues -- 2.52383 2.52766 2.52877 2.53155 2.53721 Alpha virt. eigenvalues -- 2.54193 2.54751 2.55091 2.55638 2.55832 Alpha virt. eigenvalues -- 2.56525 2.57434 2.57810 2.58840 2.59045 Alpha virt. eigenvalues -- 2.59277 2.59881 2.60955 2.61629 2.61987 Alpha virt. eigenvalues -- 2.62214 2.62552 2.62887 2.63455 2.63642 Alpha virt. eigenvalues -- 2.64212 2.64709 2.65216 2.65397 2.65970 Alpha virt. eigenvalues -- 2.66544 2.66719 2.66994 2.67471 2.67570 Alpha virt. eigenvalues -- 2.68017 2.68527 2.68973 2.69162 2.69606 Alpha virt. eigenvalues -- 2.70460 2.70767 2.71053 2.71294 2.72147 Alpha virt. eigenvalues -- 2.72286 2.72407 2.72862 2.73467 2.73636 Alpha virt. eigenvalues -- 2.74278 2.74902 2.75488 2.75713 2.76097 Alpha virt. eigenvalues -- 2.76691 2.77496 2.78127 2.78885 2.79126 Alpha virt. eigenvalues -- 2.79688 2.80079 2.80388 2.81473 2.81686 Alpha virt. eigenvalues -- 2.81959 2.82586 2.83076 2.83623 2.83874 Alpha virt. eigenvalues -- 2.85550 2.86569 2.86576 2.87249 2.87804 Alpha virt. eigenvalues -- 2.88369 2.88503 2.89099 2.90638 2.90880 Alpha virt. eigenvalues -- 2.91321 2.92052 2.92475 2.92484 2.93295 Alpha virt. eigenvalues -- 2.93935 2.94689 2.94860 2.96084 2.96797 Alpha virt. eigenvalues -- 2.97258 2.97616 2.98294 2.98835 2.99753 Alpha virt. eigenvalues -- 3.00043 3.00191 3.00938 3.01558 3.02424 Alpha virt. eigenvalues -- 3.03524 3.04836 3.05402 3.05971 3.07528 Alpha virt. eigenvalues -- 3.08987 3.09658 3.11228 3.11990 3.13839 Alpha virt. eigenvalues -- 3.14417 3.15828 3.18168 3.19457 3.19915 Alpha virt. eigenvalues -- 3.20982 3.21968 3.22333 3.22914 3.25050 Alpha virt. eigenvalues -- 3.27555 3.28669 3.29417 3.30598 3.31409 Alpha virt. eigenvalues -- 3.31951 3.32732 3.34291 3.35221 3.36393 Alpha virt. eigenvalues -- 3.37573 3.38418 3.39635 3.39921 3.41867 Alpha virt. eigenvalues -- 3.42746 3.43840 3.44577 3.47799 3.48422 Alpha virt. eigenvalues -- 3.48979 3.49823 3.50546 3.50754 3.52155 Alpha virt. eigenvalues -- 3.52755 3.54942 3.58392 3.59788 3.61367 Alpha virt. eigenvalues -- 3.64671 3.67507 3.67648 3.69586 3.69902 Alpha virt. eigenvalues -- 3.70861 3.70904 3.71635 3.72278 3.72804 Alpha virt. eigenvalues -- 3.72933 3.73169 3.73675 3.74076 3.74395 Alpha virt. eigenvalues -- 3.75277 3.75408 3.76647 3.77100 3.77416 Alpha virt. eigenvalues -- 3.77687 3.77712 3.78153 3.78548 3.78621 Alpha virt. eigenvalues -- 3.79000 3.79278 3.79903 3.80334 3.82715 Alpha virt. eigenvalues -- 3.90153 3.91989 3.92854 3.99288 4.02687 Alpha virt. eigenvalues -- 4.03948 4.04269 4.05485 4.06082 4.07674 Alpha virt. eigenvalues -- 4.09917 4.11030 4.11733 4.13064 4.14544 Alpha virt. eigenvalues -- 4.15767 4.17552 4.24115 4.25231 4.25569 Alpha virt. eigenvalues -- 4.27250 4.27621 4.34335 4.38979 4.46850 Alpha virt. eigenvalues -- 4.56912 4.76727 4.79124 4.83173 4.84308 Alpha virt. eigenvalues -- 4.84836 5.01364 5.10225 5.20149 5.23644 Alpha virt. eigenvalues -- 5.26631 5.30800 5.39411 5.52444 5.81364 Alpha virt. eigenvalues -- 5.88777 5.90212 6.02670 6.03646 6.04135 Alpha virt. eigenvalues -- 6.04277 6.06408 6.16553 6.18004 7.42366 Alpha virt. eigenvalues -- 7.43805 14.36689 14.40189 14.41255 14.42596 Alpha virt. eigenvalues -- 14.45754 14.49678 23.64944 23.82539 23.83598 Alpha virt. eigenvalues -- 23.84222 23.86651 23.87891 23.88657 23.92602 Alpha virt. eigenvalues -- 23.92897 23.94158 23.94567 23.95179 23.96071 Alpha virt. eigenvalues -- 23.96410 23.96635 23.97115 23.97256 23.98179 Alpha virt. eigenvalues -- 23.98366 23.98807 23.98885 24.00368 24.02119 Alpha virt. eigenvalues -- 24.02724 24.04745 24.08307 24.17597 35.54285 Alpha virt. eigenvalues -- 35.61742 35.66616 49.97535 50.01462 50.08960 Alpha virt. eigenvalues -- 85.57154 94.93411 94.96752 95.12787 163.59653 Alpha virt. eigenvalues -- 163.61340 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -2.177296 2 H 0.121957 3 P 0.659177 4 P 1.248229 5 O -0.182242 6 O 0.142210 7 N 0.095446 8 H 0.130765 9 N -0.365736 10 C -0.384007 11 C -0.273699 12 H 0.114304 13 H 0.200391 14 C -0.337442 15 H 0.171035 16 H 0.164083 17 C -0.433600 18 H 0.163573 19 H 0.202812 20 C -0.445808 21 H 0.217443 22 H 0.200872 23 C -0.402250 24 H 0.193641 25 C -0.333096 26 H 0.165531 27 H 0.152630 28 H 0.151604 29 C -0.361445 30 H 0.166421 31 H 0.139097 32 H 0.161343 33 C -0.548172 34 H 0.094795 35 C 0.013260 36 H 0.138771 37 H 0.151485 38 H 0.164252 39 C -0.192335 40 H 0.168435 41 H 0.141429 42 H 0.172274 43 C -0.409669 44 H 0.188818 45 C -0.261236 46 H 0.143497 47 H 0.143991 48 H 0.164041 49 C -0.435244 50 H 0.163082 51 H 0.141300 52 H 0.170383 53 C -0.450692 54 H 0.163220 55 C -0.252559 56 H 0.166916 57 H 0.167372 58 H 0.172287 59 C -0.336265 60 H 0.161567 61 H 0.144860 62 H 0.149702 63 C -0.311810 64 H 0.034802 65 H 0.022441 66 O -0.374188 67 N -0.192246 68 C 0.115016 69 H 0.118802 70 C -0.413991 71 C 0.065145 72 H 0.181728 73 C -0.489677 74 H 0.185732 75 C -0.234147 76 H 0.183993 77 C -0.241537 78 H 0.186025 79 C 0.150315 80 H 0.152309 81 H 0.510913 82 C -0.314378 83 H 0.205429 84 H 0.187382 85 H 0.227902 86 C -0.179819 87 H 0.198703 88 H 0.172685 89 H 0.186963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -2.055339 3 P 0.659177 4 P 1.248229 5 O -0.182242 6 O 0.142210 7 N 0.226211 9 N 0.145177 10 C -0.384007 11 C 0.040996 14 C -0.002324 17 C -0.067215 20 C -0.027493 23 C -0.208609 25 C 0.136669 29 C 0.105416 33 C -0.453377 35 C 0.467768 39 C 0.289803 43 C -0.220851 45 C 0.190293 49 C 0.039522 53 C -0.287473 55 C 0.254015 59 C 0.119864 63 C -0.254567 66 O -0.374188 67 N -0.192246 68 C 0.233818 70 C -0.413991 71 C 0.246873 73 C -0.303945 75 C -0.050154 77 C -0.055512 79 C 0.302624 82 C 0.306336 86 C 0.378531 Electronic spatial extent (au): = 18143.5738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6909 Y= -1.1579 Z= 1.8619 Tot= 2.2988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -241.3555 YY= -239.7327 ZZ= -252.7420 XY= 16.2347 XZ= -17.7553 YZ= 20.0958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2546 YY= 4.8774 ZZ= -8.1319 XY= 16.2347 XZ= -17.7553 YZ= 20.0958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.8855 YYY= -6.9697 ZZZ= 21.6505 XYY= -3.6409 XXY= -11.2120 XXZ= 1.5398 XZZ= 13.8976 YZZ= -4.9372 YYZ= -36.5498 XYZ= 25.8054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14499.1369 YYYY= -6416.4758 ZZZZ= -3820.5310 XXXY= 273.7878 XXXZ= -272.1287 YYYX= -10.1992 YYYZ= 135.5474 ZZZX= -94.4067 ZZZY= 110.0204 XXYY= -3601.1894 XXZZ= -3040.9847 YYZZ= -1783.2841 XXYZ= 147.5769 YYXZ= -66.3723 ZZXY= 53.2019 N-N= 5.621110195499D+03 E-N=-1.653024706949D+04 KE= 2.196246621551D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 20 12:42:20 2017, MaxMem= 2097152000 cpu: 18.3 (Enter /global/apps/gaussian/09.d01/l9999.exe) 1\1\GINC-C4-13\SP\RM06\GenECP\C27H53Fe1N3O3P2\LLUISAS\20-Apr-2017\0\\# p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M0 6/genecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3LYP D3 singlet\\0,1\Fe,0,-1.334117,0.571515,-0.117654\H,0,-2.097574,1.647827, 0.630124\P,0,0.422029,1.938097,-0.098312\P,0,-3.063963,-0.739275,0.349 225\O,0,-2.433583,1.616925,-2.567803\O,0,-0.053396,-0.786566,-1.012837 \N,0,-0.590778,-0.09523,1.728359\H,0,0.008059,-0.887942,1.463415\N,0,1 .378172,-2.634749,-1.115764\C,0,-1.983523,1.183598,-1.576725\C,0,1.292 895,1.45011,1.461337\H,0,2.011954,0.672697,1.169459\H,0,1.857985,2.276 26,1.913575\C,0,0.277653,0.874239,2.425042\H,0,0.77779,0.385434,3.2787 48\H,0,-0.372739,1.660867,2.831527\C,0,-1.604782,-0.623737,2.663124\H, 0,-2.141081,0.23943,3.079759\H,0,-1.107999,-1.14184,3.498802\C,0,-2.55 961,-1.552478,1.939901\H,0,-3.41954,-1.813113,2.57122\H,0,-2.047787,-2 .490355,1.678036\C,0,0.231584,3.78584,0.046686\H,0,1.255624,4.191784,0 .038368\C,0,-0.431387,4.190806,1.357713\H,0,-0.527456,5.284332,1.39903 7\H,0,0.144497,3.881282,2.238257\H,0,-1.441434,3.766428,1.441288\C,0,- 0.547936,4.355479,-1.131828\H,0,-1.580597,3.9809,-1.130811\H,0,-0.1015 38,4.105605,-2.101655\H,0,-0.593135,5.450713,-1.060762\C,0,1.762578,1. 640504,-1.360064\H,0,2.060747,0.614653,-1.089505\C,0,1.243123,1.595023 ,-2.790449\H,0,0.870309,2.570221,-3.131659\H,0,0.437933,0.857512,-2.88 6515\H,0,2.056903,1.308042,-3.472441\C,0,2.966508,2.562633,-1.221171\H ,0,3.793741,2.190428,-1.842084\H,0,3.338884,2.62514,-0.189613\H,0,2.73 7829,3.582498,-1.561341\C,0,-4.72503,0.015566,0.742072\H,0,-5.3907,-0. 8351,0.955924\C,0,-4.6882,0.906057,1.978019\H,0,-3.988209,1.742665,1.8 47193\H,0,-4.406753,0.360088,2.886608\H,0,-5.686111,1.332046,2.150135\ C,0,-5.268772,0.793079,-0.449852\H,0,-6.277294,1.166814,-0.227143\H,0, -5.334129,0.18848,-1.362683\H,0,-4.63454,1.662782,-0.668282\C,0,-3.442 637,-2.21548,-0.736143\H,0,-2.574111,-2.861744,-0.534984\C,0,-4.699638 ,-2.985295,-0.35165\H,0,-5.611115,-2.422659,-0.594417\H,0,-4.72926,-3. 237804,0.716423\H,0,-4.744402,-3.928197,-0.913812\C,0,-3.423962,-1.875 119,-2.221147\H,0,-3.487395,-2.797134,-2.815791\H,0,-2.503692,-1.35015 2,-2.505089\H,0,-4.275782,-1.245142,-2.510074\C,0,-0.028475,-2.108402, -0.877403\H,0,-0.659691,-2.674353,-1.616159\H,0,-0.281242,-2.503724,0. 134633\O,0,1.287588,-2.413718,2.244278\N,0,2.880178,-1.692331,0.77768\ C,0,2.425168,-1.978414,2.001444\H,0,3.142542,-1.824445,2.83903\C,0,4.1 08891,-1.05327,0.598634\C,0,4.613227,-0.094265,1.496189\H,0,4.040227,0 .172859,2.383349\C,0,5.828694,0.53932,1.248424\H,0,6.199303,1.275697,1 .959743\C,0,6.5568,0.258841,0.093455\H,0,7.498826,0.766581,-0.101682\C ,0,6.055055,-0.676516,-0.812733\H,0,6.60963,-0.908021,-1.72049\C,0,4.8 51532,-1.326448,-0.562267\H,0,4.472032,-2.071142,-1.261663\H,0,2.10866 1,-2.113367,-0.244943\C,0,1.451771,-4.079379,-0.897193\H,0,1.111216,-4 .310492,0.118011\H,0,0.8274,-4.619787,-1.623132\H,0,2.490531,-4.414115 ,-1.004509\C,0,1.833019,-2.276726,-2.461196\H,0,1.152339,-2.700179,-3. 215783\H,0,1.841311,-1.188113,-2.561667\H,0,2.839944,-2.673195,-2.6329 97\\Version=EM64L-G09RevD.01\State=1-A\HF=-2256.3411173\RMSD=2.060e-09 \Dipole=-0.2718035,-0.455539,0.7325391\Quadrupole=2.419684,3.6261955,- 6.0458796,12.070119,-13.2006188,14.9407459\PG=C01 [X(C27H53Fe1N3O3P2)] \\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 15 hours 10 minutes 13.2 seconds. File lengths (MBytes): RWF= 1184 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 20 12:42:21 2017.