Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/344354/Gau-28212.inp" -scrdir="/global/work/lluisas/344354/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 28214. 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 6-Jun-2017 ****************************************** %LindaWorkers=cib43-7 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/H-iPr-Int30-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib43-7.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 Tue Jun 6 21:15:15 2017, MaxMem= 2097152000 cpu: 1.1 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -1.88775 -0.35547 0.25816 H -2.84341 -1.44215 -0.11887 P -0.48281 -1.99416 0.81201 P -3.2888 1.07691 -0.72838 O -3.21267 -0.32187 2.82187 O -0.62567 1.27132 0.74188 N -1.04657 -0.56717 -1.64576 H -0.2026 0.02723 -1.69113 N 2.61374 1.50672 1.06738 C -2.66927 -0.31917 1.78762 C 0.32647 -2.41125 -0.79721 H 1.27057 -1.84918 -0.82186 H 0.56658 -3.47877 -0.88427 C -0.56995 -1.94152 -1.92192 H -0.03326 -1.96076 -2.88572 H -1.45703 -2.58145 -2.02235 C -1.90489 -0.11146 -2.76304 H -2.66165 -0.88806 -2.93202 H -1.30037 -0.03092 -3.67939 C -2.55725 1.21212 -2.42461 H -3.29604 1.50278 -3.18321 H -1.79663 2.00696 -2.38519 C -1.08882 -3.63639 1.44379 H -0.1781 -4.24299 1.57397 C -1.98482 -4.32736 0.42244 H -2.29725 -5.30587 0.81092 H -1.48303 -4.50197 -0.53682 H -2.89398 -3.741 0.23104 C -1.81035 -3.5169 2.77933 H -2.74137 -2.9458 2.67052 H -1.20586 -3.03198 3.55493 H -2.0801 -4.51555 3.14797 C 0.98474 -1.50682 1.84977 H 1.46723 -0.78234 1.17234 C 0.60554 -0.77136 3.12875 H 0.10246 -1.42896 3.84941 H -0.05223 0.08337 2.92883 H 1.51105 -0.39209 3.62378 C 1.971 -2.63689 2.11517 H 2.89221 -2.22943 2.5555 H 2.25925 -3.17256 1.20031 H 1.56579 -3.36819 2.82816 C -5.07115 0.61523 -1.00502 H -5.52822 1.48452 -1.50236 C -5.22416 -0.59164 -1.9226 H -4.71612 -1.47571 -1.51244 H -4.84083 -0.40963 -2.93335 H -6.28951 -0.83979 -2.02058 C -5.78092 0.35966 0.31887 H -6.84662 0.16475 0.13981 H -5.71292 1.20333 1.01564 H -5.36384 -0.52418 0.81985 C -3.29476 2.85807 -0.16017 H -2.27942 3.18584 -0.43531 C -4.29238 3.73715 -0.90439 H -5.32567 3.51786 -0.60367 H -4.22435 3.62721 -1.99435 H -4.10428 4.79288 -0.66765 C -3.43181 3.01302 1.34944 H -3.32793 4.07216 1.62184 H -2.66015 2.45124 1.88735 H -4.41331 2.68191 1.71271 C 0.24334 1.96448 0.2244 H 0.50595 2.93494 0.67981 C 3.30674 2.69783 0.90672 C 3.62207 3.15481 -0.38444 H 3.36049 2.53579 -1.24281 C 4.2691 4.37428 -0.55764 H 4.51088 4.70767 -1.56551 C 4.61071 5.16577 0.53969 H 5.11802 6.11739 0.39802 C 4.29349 4.71573 1.82198 H 4.5535 5.31898 2.69028 C 3.64729 3.49783 2.00904 H 3.40322 3.15025 3.01298 H 0.71557 1.70851 -0.74537 H 2.65628 1.10063 1.99587 O 1.34657 0.75564 -2.66596 N 2.88985 -0.2449 -1.30194 C 2.35536 0.03065 -2.47923 H 2.85748 -0.40082 -3.38002 C 3.87583 -1.21921 -1.20902 C 3.84276 -2.43264 -1.92763 H 3.02362 -2.62056 -2.62228 C 4.82099 -3.40648 -1.73521 H 4.76882 -4.33446 -2.30326 C 5.84751 -3.2135 -0.81184 H 6.60338 -3.98062 -0.65746 C 5.88565 -2.02217 -0.08341 H 6.68051 -1.8536 0.6417 C 4.91831 -1.04322 -0.27716 H 4.95791 -0.1104 0.28641 H 2.71775 0.8292 0.29581 NAtoms= 93 NQM= 93 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 12 12 1 12 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 1 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 12 1 12 1 1 1 16 14 12 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 14.0030740 12.0000000 NucSpn= 1 0 1 0 1 1 1 0 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 0.0000000 0.0000000 2.0440000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 7.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 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 91 92 93 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jun 6 21:15:15 2017, MaxMem= 2097152000 cpu: 1.9 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C31H53FeN3O3P2 Framework group C1[X(C31H53FeN3O3P2)] Deg. of freedom 273 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 -1.887746 -0.355465 0.258164 2 1 0 -2.843414 -1.442147 -0.118865 3 15 0 -0.482810 -1.994160 0.812007 4 15 0 -3.288803 1.076908 -0.728382 5 8 0 -3.212665 -0.321871 2.821867 6 8 0 -0.625672 1.271318 0.741876 7 7 0 -1.046573 -0.567169 -1.645762 8 1 0 -0.202597 0.027228 -1.691131 9 7 0 2.613741 1.506715 1.067381 10 6 0 -2.669268 -0.319165 1.787617 11 6 0 0.326471 -2.411252 -0.797208 12 1 0 1.270565 -1.849181 -0.821864 13 1 0 0.566577 -3.478770 -0.884270 14 6 0 -0.569953 -1.941520 -1.921924 15 1 0 -0.033259 -1.960755 -2.885716 16 1 0 -1.457025 -2.581453 -2.022354 17 6 0 -1.904894 -0.111459 -2.763039 18 1 0 -2.661648 -0.888058 -2.932018 19 1 0 -1.300366 -0.030919 -3.679391 20 6 0 -2.557246 1.212119 -2.424605 21 1 0 -3.296036 1.502779 -3.183212 22 1 0 -1.796629 2.006958 -2.385194 23 6 0 -1.088825 -3.636389 1.443792 24 1 0 -0.178102 -4.242989 1.573972 25 6 0 -1.984821 -4.327356 0.422441 26 1 0 -2.297247 -5.305867 0.810924 27 1 0 -1.483031 -4.501969 -0.536817 28 1 0 -2.893982 -3.741000 0.231041 29 6 0 -1.810347 -3.516895 2.779328 30 1 0 -2.741372 -2.945803 2.670515 31 1 0 -1.205861 -3.031983 3.554933 32 1 0 -2.080096 -4.515546 3.147972 33 6 0 0.984741 -1.506818 1.849774 34 1 0 1.467233 -0.782340 1.172337 35 6 0 0.605541 -0.771357 3.128753 36 1 0 0.102459 -1.428963 3.849406 37 1 0 -0.052228 0.083371 2.928829 38 1 0 1.511053 -0.392085 3.623780 39 6 0 1.970996 -2.636893 2.115174 40 1 0 2.892210 -2.229430 2.555495 41 1 0 2.259250 -3.172564 1.200311 42 1 0 1.565788 -3.368190 2.828163 43 6 0 -5.071146 0.615231 -1.005020 44 1 0 -5.528218 1.484522 -1.502363 45 6 0 -5.224160 -0.591635 -1.922601 46 1 0 -4.716117 -1.475713 -1.512436 47 1 0 -4.840830 -0.409634 -2.933347 48 1 0 -6.289512 -0.839793 -2.020583 49 6 0 -5.780916 0.359659 0.318866 50 1 0 -6.846617 0.164751 0.139806 51 1 0 -5.712921 1.203331 1.015640 52 1 0 -5.363839 -0.524178 0.819853 53 6 0 -3.294758 2.858070 -0.160167 54 1 0 -2.279421 3.185843 -0.435310 55 6 0 -4.292378 3.737153 -0.904394 56 1 0 -5.325669 3.517856 -0.603670 57 1 0 -4.224347 3.627206 -1.994350 58 1 0 -4.104280 4.792878 -0.667647 59 6 0 -3.431811 3.013023 1.349444 60 1 0 -3.327932 4.072162 1.621839 61 1 0 -2.660145 2.451237 1.887350 62 1 0 -4.413315 2.681911 1.712707 63 6 0 0.243336 1.964479 0.224403 64 1 0 0.505954 2.934935 0.679811 65 6 0 3.306737 2.697826 0.906722 66 6 0 3.622071 3.154810 -0.384441 67 1 0 3.360485 2.535791 -1.242809 68 6 0 4.269097 4.374284 -0.557643 69 1 0 4.510875 4.707670 -1.565509 70 6 0 4.610708 5.165771 0.539690 71 1 0 5.118016 6.117387 0.398023 72 6 0 4.293494 4.715733 1.821979 73 1 0 4.553500 5.318975 2.690276 74 6 0 3.647292 3.497832 2.009039 75 1 0 3.403218 3.150253 3.012982 76 1 0 0.715570 1.708510 -0.745371 77 1 0 2.656283 1.100633 1.995867 78 8 0 1.346574 0.755639 -2.665958 79 7 0 2.889845 -0.244903 -1.301944 80 6 0 2.355355 0.030646 -2.479225 81 1 0 2.857484 -0.400822 -3.380024 82 6 0 3.875825 -1.219214 -1.209021 83 6 0 3.842762 -2.432640 -1.927631 84 1 0 3.023624 -2.620562 -2.622280 85 6 0 4.820990 -3.406478 -1.735214 86 1 0 4.768822 -4.334462 -2.303260 87 6 0 5.847507 -3.213497 -0.811835 88 1 0 6.603375 -3.980617 -0.657457 89 6 0 5.885645 -2.022168 -0.083413 90 1 0 6.680513 -1.853595 0.641702 91 6 0 4.918309 -1.043223 -0.277158 92 1 0 4.957913 -0.110399 0.286414 93 1 0 2.717749 0.829198 0.295806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1002617 0.0625886 0.0505311 Leave Link 202 at Tue Jun 6 21:15:18 2017, MaxMem= 2097152000 cpu: 12.1 (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 65 66 Centers: 68 70 72 74 80 82 83 85 87 89 Centers: 91 2 8 12 13 15 16 18 19 21 Centers: 22 24 26 27 28 30 31 32 34 36 Centers: 37 38 40 41 42 44 46 47 48 50 Centers: 51 52 54 56 57 58 60 61 62 64 Centers: 67 69 71 73 75 76 77 81 84 86 Centers: 88 90 92 93 5 6 78 3 4 7 Centers: 9 79 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 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 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 1 No pseudopotential on this center. 72 6 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 8 No pseudopotential on this center. 79 7 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1279 symmetry adapted cartesian basis functions of A symmetry. There are 1234 symmetry adapted basis functions of A symmetry. 1234 basis functions, 1916 primitive gaussians, 1279 cartesian basis functions 165 alpha electrons 165 beta electrons nuclear repulsion energy 6137.6582278532 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= 93 NActive= 93 NUniq= 93 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= 93. 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 = 93 GePol: Total number of spheres = 93 GePol: Number of exposed spheres = 92 ( 98.92%) GePol: Number of points = 6053 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.95D-10 GePol: Maximum weight of points = 0.19737 GePol: Number of points with low weight = 450 GePol: Fraction of low-weight points (<1% of avg) = 7.43% GePol: Cavity surface area = 644.430 Ang**2 GePol: Cavity volume = 693.228 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0111033857 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 6137.6471244675 Hartrees. Leave Link 301 at Tue Jun 6 21:15:23 2017, MaxMem= 2097152000 cpu: 42.1 (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= 112575 NPrTT= 373694 LenC2= 89715 LenP2D= 188356. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1234 RedAO= T EigKep= 1.10D-06 NBF= 1234 NBsUse= 1231 1.00D-06 EigRej= 8.52D-07 NBFU= 1231 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= 1157 1157 1157 1162 1174 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Tue Jun 6 21:15:35 2017, MaxMem= 2097152000 cpu: 111.5 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 6 21:15:40 2017, MaxMem= 2097152000 cpu: 11.8 (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= -2408.40132062364 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Jun 6 21:16:01 2017, MaxMem= 2097152000 cpu: 298.6 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4956105 IEndB= 4956105 NGot= 2097152000 MDV= 2093849656 LenX= 2093849656 LenY= 2092212536 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= 790000000 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= 109916427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 4923. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-14 for 3231 2543. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 4923. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-09 for 3594 3583. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 77. Iteration 2 A*A^-1 deviation from orthogonality is 1.09D-14 for 5394 284. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 1936. Iteration 2 A^-1*A deviation from orthogonality is 7.70D-16 for 2293 379. E= -2407.53822421497 DIIS: error= 1.75D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2407.53822421497 IErMin= 1 ErrMin= 1.75D-02 ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D+00 BMatP= 1.25D+00 IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.185 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.82D-02 MaxDP=9.52D+00 OVMax= 2.13D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.03D-03 CP: 9.00D-01 E= -2407.95575569766 Delta-E= -0.417531482688 Rises=F Damp=T DIIS: error= 1.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2407.95575569766 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 1.25D+00 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: -0.869D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.781D+00 0.178D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.26D-02 MaxDP=7.53D+00 DE=-4.18D-01 OVMax= 1.26D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.44D-03 CP: 5.16D-01 2.56D+00 E= -2408.56912329893 Delta-E= -0.613367601272 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2408.56912329893 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 3.24D-01 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: -0.643D+00 0.133D+01 0.309D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.117D+01 0.396D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.79D-03 MaxDP=3.19D+00 DE=-6.13D-01 OVMax= 1.57D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 4.73D-03 CP: 6.04D-01 1.89D+00 6.94D-01 E= -2408.31700479823 Delta-E= 0.252118500703 Rises=F Damp=F DIIS: error= 3.35D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2408.56912329893 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 3.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-01 BMatP= 2.09D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.672D+00 0.328D+00 Coeff: 0.000D+00 0.000D+00 0.672D+00 0.328D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.76D-03 MaxDP=1.46D+00 DE= 2.52D-01 OVMax= 1.16D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-03 CP: 5.55D-01 1.97D+00 5.59D-01 7.51D-01 E= -2408.62904376650 Delta-E= -0.312038968268 Rises=F Damp=F DIIS: error= 1.17D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2408.62904376650 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-02 BMatP= 2.09D-01 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.616D-01 0.152D+00 0.419D+00 0.191D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.420D+00 0.178D+00 0.402D+00 Coeff: -0.544D-01 0.134D+00 0.419D+00 0.190D+00 0.312D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=2.87D-01 DE=-3.12D-01 OVMax= 6.02D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-03 CP: 5.41D-01 1.95D+00 6.48D-01 6.56D-01 5.02D-01 E= -2408.68499602937 Delta-E= -0.055952262879 Rises=F Damp=F DIIS: error= 2.93D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2408.68499602937 IErMin= 6 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-03 BMatP= 8.15D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.197D-01-0.258D-01 0.142D+00 0.780D-02 0.184D+00 0.673D+00 Coeff-En: 0.000D+00 0.000D+00 0.393D-01 0.000D+00 0.000D+00 0.961D+00 Coeff: 0.192D-01-0.251D-01 0.139D+00 0.757D-02 0.178D+00 0.681D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=4.80D-01 DE=-5.60D-02 OVMax= 1.60D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.50D-04 CP: 5.24D-01 2.03D+00 6.64D-01 5.56D-01 6.08D-01 CP: 8.89D-01 E= -2408.68922888143 Delta-E= -0.004232852054 Rises=F Damp=F DIIS: error= 7.51D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2408.68922888143 IErMin= 7 ErrMin= 7.51D-04 ErrMax= 7.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-04 BMatP= 8.57D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03 Coeff-Com: 0.104D-01-0.171D-01 0.335D-01-0.601D-02 0.654D-01 0.400D+00 Coeff-Com: 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.180D+00 Coeff-En: 0.820D+00 Coeff: 0.103D-01-0.170D-01 0.333D-01-0.596D-02 0.649D-01 0.399D+00 Coeff: 0.516D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=9.15D-02 DE=-4.23D-03 OVMax= 4.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.52D-05 CP: 5.27D-01 2.03D+00 6.65D-01 5.79D-01 5.85D-01 CP: 8.99D-01 7.83D-01 E= -2408.68972946895 Delta-E= -0.000500587517 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2408.68972946895 IErMin= 8 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 8.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.213D-02-0.411D-02-0.167D-02-0.338D-02 0.114D-01 0.141D+00 Coeff-Com: 0.281D+00 0.574D+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: 0.213D-02-0.410D-02-0.167D-02-0.338D-02 0.113D-01 0.141D+00 Coeff: 0.280D+00 0.575D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=3.83D-02 DE=-5.01D-04 OVMax= 1.37D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.84D-05 CP: 5.28D-01 2.02D+00 6.65D-01 5.90D-01 5.81D-01 CP: 8.85D-01 7.64D-01 9.25D-01 E= -2408.68975441244 Delta-E= -0.000024943498 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2408.68975441244 IErMin= 9 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.513D-03-0.415D-02-0.165D-02-0.557D-03 0.335D-01 Coeff-Com: 0.940D-01 0.318D+00 0.562D+00 Coeff: 0.139D-03-0.513D-03-0.415D-02-0.165D-02-0.557D-03 0.335D-01 Coeff: 0.940D-01 0.318D+00 0.562D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.62D-03 DE=-2.49D-05 OVMax= 3.06D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.87D-01 7.75D-01 9.69D-01 1.12D+00 E= -2408.68975639055 Delta-E= -0.000001978106 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2408.68975639055 IErMin=10 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 3.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.210D-03-0.149D-02-0.827D-03-0.181D-02-0.578D-02 Coeff-Com: 0.282D-02 0.747D-01 0.299D+00 0.633D+00 Coeff: -0.128D-03 0.210D-03-0.149D-02-0.827D-03-0.181D-02-0.578D-02 Coeff: 0.282D-02 0.747D-01 0.299D+00 0.633D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.40D-03 DE=-1.98D-06 OVMax= 2.12D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.83D-01 9.91D-01 1.15D+00 9.76D-01 E= -2408.68975713631 Delta-E= -0.000000745764 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2408.68975713631 IErMin=11 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.835D-04 0.165D-03-0.307D-03-0.668D-03-0.960D-02 Coeff-Com: -0.161D-01-0.191D-01 0.616D-01 0.353D+00 0.631D+00 Coeff: -0.127D-04 0.835D-04 0.165D-03-0.307D-03-0.668D-03-0.960D-02 Coeff: -0.161D-01-0.191D-01 0.616D-01 0.353D+00 0.631D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=7.61D-04 DE=-7.46D-07 OVMax= 1.15D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.81D-01 CP: 8.88D-01 7.87D-01 9.95D-01 1.17D+00 9.84D-01 CP: 1.00D+00 E= -2408.68975727045 Delta-E= -0.000000134136 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2408.68975727045 IErMin=12 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04 0.734D-05 0.184D-03-0.462D-04-0.175D-03-0.431D-02 Coeff-Com: -0.801D-02-0.193D-01-0.120D-01 0.767D-01 0.310D+00 0.657D+00 Coeff: 0.112D-04 0.734D-05 0.184D-03-0.462D-04-0.175D-03-0.431D-02 Coeff: -0.801D-02-0.193D-01-0.120D-01 0.767D-01 0.310D+00 0.657D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=6.69D-04 DE=-1.34D-07 OVMax= 3.05D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.08D-07 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.81D-01 CP: 8.88D-01 7.87D-01 9.97D-01 1.18D+00 9.92D-01 CP: 9.96D-01 1.08D+00 E= -2408.68975727868 Delta-E= -0.000000008235 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2408.68975727868 IErMin=13 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 8.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-05-0.489D-05 0.791D-04 0.232D-05-0.205D-04-0.128D-02 Coeff-Com: -0.241D-02-0.801D-02-0.122D-01 0.387D-02 0.916D-01 0.343D+00 Coeff-Com: 0.585D+00 Coeff: 0.755D-05-0.489D-05 0.791D-04 0.232D-05-0.205D-04-0.128D-02 Coeff: -0.241D-02-0.801D-02-0.122D-01 0.387D-02 0.916D-01 0.343D+00 Coeff: 0.585D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=4.91D-05 DE=-8.23D-09 OVMax= 1.14D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.81D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.02D+00 1.08D+00 8.95D-01 E= -2408.68975728033 Delta-E= -0.000000001643 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2408.68975728033 IErMin=14 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-06-0.187D-05 0.928D-05 0.786D-05 0.153D-04 0.204D-04 Coeff-Com: 0.616D-04-0.121D-02-0.512D-02-0.112D-01-0.186D-02 0.886D-01 Coeff-Com: 0.360D+00 0.570D+00 Coeff: 0.881D-06-0.187D-05 0.928D-05 0.786D-05 0.153D-04 0.204D-04 Coeff: 0.616D-04-0.121D-02-0.512D-02-0.112D-01-0.186D-02 0.886D-01 Coeff: 0.360D+00 0.570D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=3.21D-05 DE=-1.64D-09 OVMax= 4.44D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.11D+00 9.13D-01 9.89D-01 E= -2408.68975728062 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2408.68975728062 IErMin=15 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.107D-05-0.558D-05 0.327D-05 0.141D-04 0.236D-03 Coeff-Com: 0.427D-03 0.553D-03-0.115D-02-0.688D-02-0.159D-01-0.302D-02 Coeff-Com: 0.112D+00 0.312D+00 0.602D+00 Coeff: -0.140D-05 0.107D-05-0.558D-05 0.327D-05 0.141D-04 0.236D-03 Coeff: 0.427D-03 0.553D-03-0.115D-02-0.688D-02-0.159D-01-0.302D-02 Coeff: 0.112D+00 0.312D+00 0.602D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=9.30D-06 DE=-2.93D-10 OVMax= 1.95D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.12D+00 9.39D-01 1.00D+00 1.10D+00 E= -2408.68975727943 Delta-E= 0.000000001184 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2408.68975728062 IErMin=16 ErrMin= 6.10D-08 ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 3.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.119D-05-0.469D-05 0.804D-07 0.301D-05 0.103D-03 Coeff-Com: 0.168D-03 0.422D-03 0.312D-03-0.990D-03-0.651D-02-0.152D-01 Coeff-Com: -0.921D-02 0.433D-01 0.263D+00 0.725D+00 Coeff: -0.107D-05 0.119D-05-0.469D-05 0.804D-07 0.301D-05 0.103D-03 Coeff: 0.168D-03 0.422D-03 0.312D-03-0.990D-03-0.651D-02-0.152D-01 Coeff: -0.921D-02 0.433D-01 0.263D+00 0.725D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=1.28D-05 DE= 1.18D-09 OVMax= 1.10D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.12D+00 9.45D-01 1.03D+00 1.16D+00 CP: 1.28D+00 E= -2408.68975728013 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -2408.68975728062 IErMin=17 ErrMin= 1.64D-08 ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-06 0.387D-06-0.161D-05-0.289D-06-0.144D-06 0.232D-04 Coeff-Com: 0.315D-04 0.143D-03 0.292D-03 0.297D-03-0.119D-02-0.691D-02 Coeff-Com: -0.181D-01-0.184D-01 0.448D-01 0.330D+00 0.669D+00 Coeff: -0.317D-06 0.387D-06-0.161D-05-0.289D-06-0.144D-06 0.232D-04 Coeff: 0.315D-04 0.143D-03 0.292D-03 0.297D-03-0.119D-02-0.691D-02 Coeff: -0.181D-01-0.184D-01 0.448D-01 0.330D+00 0.669D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.56D-06 DE=-6.98D-10 OVMax= 4.39D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.12D+00 9.46D-01 1.03D+00 1.19D+00 CP: 1.34D+00 1.22D+00 E= -2408.68975728039 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 7.28D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -2408.68975728062 IErMin=18 ErrMin= 7.28D-09 ErrMax= 7.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-14 BMatP= 5.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-07-0.547D-07-0.621D-07-0.107D-06-0.483D-06-0.486D-05 Coeff-Com: -0.991D-05 0.415D-05 0.866D-04 0.258D-03 0.467D-03-0.900D-03 Coeff-Com: -0.689D-02-0.152D-01-0.186D-01 0.468D-01 0.333D+00 0.661D+00 Coeff: 0.447D-07-0.547D-07-0.621D-07-0.107D-06-0.483D-06-0.486D-05 Coeff: -0.991D-05 0.415D-05 0.866D-04 0.258D-03 0.467D-03-0.900D-03 Coeff: -0.689D-02-0.152D-01-0.186D-01 0.468D-01 0.333D+00 0.661D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=6.17D-06 DE=-2.56D-10 OVMax= 1.92D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.12D+00 9.50D-01 1.02D+00 1.19D+00 CP: 1.39D+00 1.56D+00 1.95D+00 E= -2408.68975728014 Delta-E= 0.000000000246 Rises=F Damp=F DIIS: error= 6.30D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -2408.68975728062 IErMin=19 ErrMin= 6.30D-09 ErrMax= 6.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-14 BMatP= 9.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-07-0.767D-07 0.116D-06-0.683D-08-0.236D-06-0.484D-05 Coeff-Com: -0.815D-05-0.107D-04 0.158D-04 0.960D-04 0.340D-03 0.135D-03 Coeff-Com: -0.186D-02-0.595D-02-0.133D-01-0.589D-02 0.114D+00 0.338D+00 Coeff-Com: 0.574D+00 Coeff: 0.605D-07-0.767D-07 0.116D-06-0.683D-08-0.236D-06-0.484D-05 Coeff: -0.815D-05-0.107D-04 0.158D-04 0.960D-04 0.340D-03 0.135D-03 Coeff: -0.186D-02-0.595D-02-0.133D-01-0.589D-02 0.114D+00 0.338D+00 Coeff: 0.574D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=7.83D-06 DE= 2.46D-10 OVMax= 6.86D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 5.28D-01 2.02D+00 6.66D-01 5.90D-01 5.80D-01 CP: 8.88D-01 7.88D-01 9.98D-01 1.18D+00 1.00D+00 CP: 1.03D+00 1.12D+00 9.51D-01 1.02D+00 1.17D+00 CP: 1.40D+00 1.86D+00 3.00D+00 1.93D+00 E= -2408.68975728029 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -2408.68975728062 IErMin=19 ErrMin= 6.30D-09 ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-14 BMatP= 2.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.14D-14 Inversion failed. Reducing to 19 matrices. Coeff-Com: 0.444D-07 0.128D-06 0.272D-07-0.402D-06-0.684D-05-0.106D-04 Coeff-Com: -0.157D-04 0.998D-05 0.923D-04 0.397D-03 0.338D-03-0.145D-02 Coeff-Com: -0.586D-02-0.159D-01-0.176D-01 0.106D+00 0.396D+00 0.908D+00 Coeff-Com: -0.370D+00 Coeff: 0.444D-07 0.128D-06 0.272D-07-0.402D-06-0.684D-05-0.106D-04 Coeff: -0.157D-04 0.998D-05 0.923D-04 0.397D-03 0.338D-03-0.145D-02 Coeff: -0.586D-02-0.159D-01-0.176D-01 0.106D+00 0.396D+00 0.908D+00 Coeff: -0.370D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=7.31D-06 DE=-1.49D-10 OVMax= 9.71D-09 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2408.68975728200 Delta-E= -0.000000001708 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2408.68975728200 IErMin=18 ErrMin= 6.30D-09 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-12 BMatP= 2.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-07 0.128D-06 0.273D-07-0.401D-06-0.683D-05-0.106D-04 Coeff-Com: -0.157D-04 0.987D-05 0.919D-04 0.396D-03 0.339D-03-0.144D-02 Coeff-Com: -0.584D-02-0.159D-01-0.177D-01 0.105D+00 0.395D+00 0.907D+00 Coeff-Com: -0.369D+00 0.216D-02 Coeff: 0.444D-07 0.128D-06 0.273D-07-0.401D-06-0.683D-05-0.106D-04 Coeff: -0.157D-04 0.987D-05 0.919D-04 0.396D-03 0.339D-03-0.144D-02 Coeff: -0.584D-02-0.159D-01-0.177D-01 0.105D+00 0.395D+00 0.907D+00 Coeff: -0.369D+00 0.216D-02 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=2.92D-07 DE=-1.71D-09 OVMax= 2.33D-09 Error on total polarization charges = 0.07612 SCF Done: E(RM06) = -2408.68975728 A.U. after 21 cycles NFock= 21 Conv=0.18D-08 -V/T= 2.0258 KE= 2.348045254668D+03 PE=-1.791558646975D+04 EE= 7.021204333332D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.97 (included in total energy above) Leave Link 502 at Tue Jun 6 22:07:40 2017, MaxMem= 2097152000 cpu: 49448.4 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Jun 6 22:07:41 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.23518 -77.23287 -19.24255 -19.23386 -19.15177 Alpha occ. eigenvalues -- -14.41178 -14.37805 -14.33750 -10.32876 -10.31446 Alpha occ. eigenvalues -- -10.29923 -10.27608 -10.26716 -10.26699 -10.26321 Alpha occ. eigenvalues -- -10.24842 -10.24827 -10.24691 -10.24472 -10.24122 Alpha occ. eigenvalues -- -10.23658 -10.23565 -10.23326 -10.23295 -10.23227 Alpha occ. eigenvalues -- -10.22956 -10.22742 -10.22728 -10.22614 -10.22600 Alpha occ. eigenvalues -- -10.22585 -10.22536 -10.22497 -10.22481 -10.22445 Alpha occ. eigenvalues -- -10.22373 -10.22370 -10.22261 -10.22208 -6.66521 Alpha occ. eigenvalues -- -6.66291 -4.78382 -4.78327 -4.78142 -4.78099 Alpha occ. eigenvalues -- -4.78060 -4.77840 -3.47492 -2.26060 -2.24769 Alpha occ. eigenvalues -- -2.24013 -1.11076 -1.08659 -1.01808 -0.94644 Alpha occ. eigenvalues -- -0.92767 -0.90528 -0.84736 -0.84197 -0.82763 Alpha occ. eigenvalues -- -0.82309 -0.79716 -0.79567 -0.78930 -0.75373 Alpha occ. eigenvalues -- -0.74942 -0.74606 -0.73297 -0.73163 -0.69618 Alpha occ. eigenvalues -- -0.69465 -0.69415 -0.69260 -0.66903 -0.66221 Alpha occ. eigenvalues -- -0.64413 -0.62057 -0.61851 -0.61540 -0.60608 Alpha occ. eigenvalues -- -0.60422 -0.60123 -0.59579 -0.59430 -0.56148 Alpha occ. eigenvalues -- -0.55242 -0.54288 -0.53853 -0.52979 -0.52554 Alpha occ. eigenvalues -- -0.51211 -0.51003 -0.50377 -0.49832 -0.49476 Alpha occ. eigenvalues -- -0.48226 -0.48053 -0.47906 -0.47537 -0.46905 Alpha occ. eigenvalues -- -0.46474 -0.46328 -0.46170 -0.45706 -0.45255 Alpha occ. eigenvalues -- -0.44074 -0.44049 -0.43982 -0.43866 -0.43802 Alpha occ. eigenvalues -- -0.43534 -0.43505 -0.43138 -0.42865 -0.42447 Alpha occ. eigenvalues -- -0.42254 -0.42060 -0.41827 -0.41645 -0.41400 Alpha occ. eigenvalues -- -0.41257 -0.41078 -0.40609 -0.39655 -0.39447 Alpha occ. eigenvalues -- -0.39409 -0.39315 -0.39081 -0.38867 -0.37923 Alpha occ. eigenvalues -- -0.37580 -0.37186 -0.36941 -0.36445 -0.36368 Alpha occ. eigenvalues -- -0.36242 -0.35977 -0.35883 -0.35638 -0.35230 Alpha occ. eigenvalues -- -0.34980 -0.34723 -0.34644 -0.34591 -0.34494 Alpha occ. eigenvalues -- -0.33377 -0.32528 -0.32245 -0.31871 -0.31060 Alpha occ. eigenvalues -- -0.30938 -0.30535 -0.30153 -0.29697 -0.27920 Alpha occ. eigenvalues -- -0.26698 -0.26399 -0.26218 -0.25895 -0.24142 Alpha occ. eigenvalues -- -0.23324 -0.22279 -0.22117 -0.21209 -0.20940 Alpha virt. eigenvalues -- -0.03917 -0.03230 -0.03018 -0.02817 -0.02495 Alpha virt. eigenvalues -- -0.01914 -0.01725 -0.01541 -0.01372 -0.01305 Alpha virt. eigenvalues -- -0.00999 -0.00954 -0.00628 -0.00488 -0.00309 Alpha virt. eigenvalues -- -0.00155 -0.00133 0.00128 0.00273 0.00332 Alpha virt. eigenvalues -- 0.00756 0.00923 0.01011 0.01162 0.01590 Alpha virt. eigenvalues -- 0.01677 0.01901 0.02171 0.02475 0.02707 Alpha virt. eigenvalues -- 0.02787 0.03059 0.03123 0.03216 0.03440 Alpha virt. eigenvalues -- 0.03640 0.03799 0.04124 0.04244 0.04438 Alpha virt. eigenvalues -- 0.04656 0.04855 0.05185 0.05304 0.05498 Alpha virt. eigenvalues -- 0.05768 0.06095 0.06257 0.06442 0.06656 Alpha virt. eigenvalues -- 0.06786 0.06984 0.07135 0.07226 0.07535 Alpha virt. eigenvalues -- 0.07631 0.07800 0.08045 0.08416 0.08464 Alpha virt. eigenvalues -- 0.08507 0.08736 0.08887 0.08917 0.09059 Alpha virt. eigenvalues -- 0.09380 0.09411 0.09674 0.09967 0.10138 Alpha virt. eigenvalues -- 0.10217 0.10395 0.10536 0.10601 0.10848 Alpha virt. eigenvalues -- 0.10952 0.11055 0.11241 0.11378 0.11620 Alpha virt. eigenvalues -- 0.11812 0.11916 0.12152 0.12165 0.12250 Alpha virt. eigenvalues -- 0.12365 0.12621 0.12921 0.13044 0.13322 Alpha virt. eigenvalues -- 0.13482 0.13624 0.13747 0.13850 0.14038 Alpha virt. eigenvalues -- 0.14318 0.14499 0.14580 0.14701 0.14776 Alpha virt. eigenvalues -- 0.15099 0.15139 0.15289 0.15528 0.15694 Alpha virt. eigenvalues -- 0.15819 0.15918 0.16034 0.16211 0.16316 Alpha virt. eigenvalues -- 0.16524 0.16851 0.16885 0.16964 0.17216 Alpha virt. eigenvalues -- 0.17413 0.17463 0.17661 0.17748 0.17941 Alpha virt. eigenvalues -- 0.17958 0.18140 0.18262 0.18324 0.18386 Alpha virt. eigenvalues -- 0.18589 0.18748 0.19085 0.19159 0.19188 Alpha virt. eigenvalues -- 0.19245 0.19410 0.19515 0.19699 0.19864 Alpha virt. eigenvalues -- 0.20078 0.20153 0.20219 0.20447 0.20527 Alpha virt. eigenvalues -- 0.20732 0.20835 0.20906 0.20985 0.21113 Alpha virt. eigenvalues -- 0.21238 0.21398 0.21466 0.21607 0.21756 Alpha virt. eigenvalues -- 0.22005 0.22187 0.22366 0.22472 0.22614 Alpha virt. eigenvalues -- 0.22756 0.22896 0.23016 0.23131 0.23351 Alpha virt. eigenvalues -- 0.23510 0.23854 0.23890 0.24052 0.24218 Alpha virt. eigenvalues -- 0.24240 0.24445 0.24593 0.24726 0.24918 Alpha virt. eigenvalues -- 0.25245 0.25398 0.25418 0.25900 0.25988 Alpha virt. eigenvalues -- 0.26059 0.26241 0.26280 0.26630 0.26671 Alpha virt. eigenvalues -- 0.26906 0.27071 0.27180 0.27379 0.27528 Alpha virt. eigenvalues -- 0.27783 0.27997 0.28144 0.28378 0.28689 Alpha virt. eigenvalues -- 0.28894 0.29056 0.29370 0.29467 0.29587 Alpha virt. eigenvalues -- 0.29915 0.30117 0.30348 0.30435 0.30620 Alpha virt. eigenvalues -- 0.30734 0.31073 0.31418 0.31437 0.31654 Alpha virt. eigenvalues -- 0.31914 0.32000 0.32087 0.32374 0.32509 Alpha virt. eigenvalues -- 0.32638 0.33072 0.33292 0.33484 0.33673 Alpha virt. eigenvalues -- 0.34266 0.34371 0.34509 0.34890 0.35012 Alpha virt. eigenvalues -- 0.35456 0.35584 0.35687 0.35941 0.36319 Alpha virt. eigenvalues -- 0.36425 0.36766 0.36936 0.37800 0.38128 Alpha virt. eigenvalues -- 0.38292 0.38638 0.38848 0.39251 0.39441 Alpha virt. eigenvalues -- 0.39761 0.40050 0.40164 0.40776 0.41310 Alpha virt. eigenvalues -- 0.41422 0.41512 0.42164 0.42207 0.42430 Alpha virt. eigenvalues -- 0.42798 0.42870 0.43195 0.43433 0.44143 Alpha virt. eigenvalues -- 0.44230 0.44660 0.45051 0.45316 0.45834 Alpha virt. eigenvalues -- 0.45910 0.46296 0.46560 0.47060 0.47245 Alpha virt. eigenvalues -- 0.47386 0.47742 0.48592 0.48778 0.48919 Alpha virt. eigenvalues -- 0.49448 0.50003 0.50166 0.50537 0.51001 Alpha virt. eigenvalues -- 0.51431 0.51548 0.52094 0.52305 0.52420 Alpha virt. eigenvalues -- 0.52746 0.52898 0.53087 0.53616 0.53775 Alpha virt. eigenvalues -- 0.54193 0.54474 0.54630 0.54919 0.55118 Alpha virt. eigenvalues -- 0.55224 0.55639 0.55858 0.56039 0.56299 Alpha virt. eigenvalues -- 0.56502 0.56679 0.56984 0.57375 0.57626 Alpha virt. eigenvalues -- 0.57857 0.57934 0.58381 0.58572 0.58941 Alpha virt. eigenvalues -- 0.59307 0.59451 0.59744 0.60112 0.60360 Alpha virt. eigenvalues -- 0.60502 0.60741 0.61193 0.61398 0.61685 Alpha virt. eigenvalues -- 0.62080 0.62363 0.62540 0.62694 0.62905 Alpha virt. eigenvalues -- 0.63213 0.63493 0.63956 0.64268 0.64495 Alpha virt. eigenvalues -- 0.64837 0.64951 0.65232 0.65570 0.65746 Alpha virt. eigenvalues -- 0.66130 0.66562 0.66693 0.67180 0.67289 Alpha virt. eigenvalues -- 0.67644 0.67730 0.67889 0.68091 0.68418 Alpha virt. eigenvalues -- 0.68492 0.68661 0.69015 0.69305 0.69319 Alpha virt. eigenvalues -- 0.69693 0.69978 0.70103 0.70300 0.70701 Alpha virt. eigenvalues -- 0.70930 0.71194 0.71296 0.71453 0.71592 Alpha virt. eigenvalues -- 0.71777 0.72038 0.72440 0.72478 0.72797 Alpha virt. eigenvalues -- 0.72868 0.73262 0.73377 0.73775 0.73979 Alpha virt. eigenvalues -- 0.74231 0.74451 0.74636 0.74698 0.75173 Alpha virt. eigenvalues -- 0.75317 0.75664 0.75843 0.76114 0.76538 Alpha virt. eigenvalues -- 0.76617 0.76831 0.77105 0.77178 0.77783 Alpha virt. eigenvalues -- 0.77878 0.78047 0.78406 0.78622 0.78878 Alpha virt. eigenvalues -- 0.79247 0.79525 0.79676 0.80389 0.80624 Alpha virt. eigenvalues -- 0.80933 0.81038 0.81175 0.81351 0.81841 Alpha virt. eigenvalues -- 0.82040 0.82104 0.82256 0.82697 0.82906 Alpha virt. eigenvalues -- 0.83119 0.83459 0.83604 0.84165 0.84497 Alpha virt. eigenvalues -- 0.84820 0.85156 0.85263 0.85731 0.85978 Alpha virt. eigenvalues -- 0.86238 0.86602 0.87295 0.87443 0.87712 Alpha virt. eigenvalues -- 0.88154 0.88546 0.88799 0.89495 0.89819 Alpha virt. eigenvalues -- 0.90440 0.90807 0.91078 0.92177 0.92519 Alpha virt. eigenvalues -- 0.93123 0.93447 0.93760 0.94096 0.94471 Alpha virt. eigenvalues -- 0.94844 0.95424 0.96309 0.96606 0.96989 Alpha virt. eigenvalues -- 0.97457 0.98489 0.98836 0.99504 0.99543 Alpha virt. eigenvalues -- 1.00444 1.00726 1.01285 1.01669 1.02105 Alpha virt. eigenvalues -- 1.02312 1.02468 1.02758 1.03596 1.03937 Alpha virt. eigenvalues -- 1.04430 1.04710 1.05302 1.05517 1.06036 Alpha virt. eigenvalues -- 1.06395 1.06585 1.07091 1.07591 1.07971 Alpha virt. eigenvalues -- 1.08033 1.08339 1.08514 1.09325 1.09605 Alpha virt. eigenvalues -- 1.10207 1.10482 1.11188 1.11266 1.11563 Alpha virt. eigenvalues -- 1.12596 1.12992 1.13196 1.13948 1.14402 Alpha virt. eigenvalues -- 1.14573 1.15942 1.16429 1.16640 1.17051 Alpha virt. eigenvalues -- 1.17375 1.18369 1.18883 1.19308 1.20244 Alpha virt. eigenvalues -- 1.20956 1.21327 1.21652 1.22387 1.23265 Alpha virt. eigenvalues -- 1.23803 1.24192 1.24448 1.25808 1.26240 Alpha virt. eigenvalues -- 1.26915 1.27451 1.28032 1.28916 1.29036 Alpha virt. eigenvalues -- 1.29347 1.29885 1.30388 1.30994 1.31352 Alpha virt. eigenvalues -- 1.32132 1.32431 1.32954 1.33882 1.34873 Alpha virt. eigenvalues -- 1.35136 1.36878 1.37692 1.38009 1.38906 Alpha virt. eigenvalues -- 1.39122 1.40139 1.41291 1.41575 1.42266 Alpha virt. eigenvalues -- 1.42430 1.43116 1.43499 1.43876 1.44298 Alpha virt. eigenvalues -- 1.45388 1.45769 1.45951 1.46358 1.46893 Alpha virt. eigenvalues -- 1.47524 1.47980 1.48114 1.48488 1.48889 Alpha virt. eigenvalues -- 1.49272 1.49717 1.50133 1.50155 1.50544 Alpha virt. eigenvalues -- 1.50658 1.50972 1.51774 1.52190 1.52713 Alpha virt. eigenvalues -- 1.53059 1.53182 1.53635 1.54061 1.54594 Alpha virt. eigenvalues -- 1.54713 1.54936 1.55295 1.55520 1.55735 Alpha virt. eigenvalues -- 1.55894 1.56371 1.56644 1.57040 1.57183 Alpha virt. eigenvalues -- 1.57418 1.57575 1.57943 1.58524 1.58599 Alpha virt. eigenvalues -- 1.58770 1.59092 1.59367 1.59840 1.59925 Alpha virt. eigenvalues -- 1.60218 1.60737 1.61135 1.61336 1.62029 Alpha virt. eigenvalues -- 1.62131 1.62445 1.62955 1.63219 1.63369 Alpha virt. eigenvalues -- 1.63711 1.63998 1.64502 1.64655 1.64829 Alpha virt. eigenvalues -- 1.65063 1.65451 1.65971 1.66096 1.66576 Alpha virt. eigenvalues -- 1.66727 1.66981 1.67475 1.67746 1.67905 Alpha virt. eigenvalues -- 1.68331 1.68578 1.68810 1.69620 1.69706 Alpha virt. eigenvalues -- 1.70492 1.71145 1.71480 1.71694 1.71936 Alpha virt. eigenvalues -- 1.72670 1.73041 1.73288 1.73819 1.74046 Alpha virt. eigenvalues -- 1.74608 1.74794 1.75124 1.75435 1.75552 Alpha virt. eigenvalues -- 1.75865 1.76577 1.76925 1.77119 1.77458 Alpha virt. eigenvalues -- 1.77674 1.78458 1.78552 1.79466 1.79568 Alpha virt. eigenvalues -- 1.80009 1.80296 1.80412 1.80593 1.80612 Alpha virt. eigenvalues -- 1.81254 1.81819 1.82083 1.82436 1.82785 Alpha virt. eigenvalues -- 1.83070 1.83459 1.84159 1.84370 1.84921 Alpha virt. eigenvalues -- 1.85437 1.85711 1.86213 1.86769 1.86967 Alpha virt. eigenvalues -- 1.87209 1.87697 1.88002 1.88618 1.89094 Alpha virt. eigenvalues -- 1.89676 1.90102 1.90554 1.91324 1.91834 Alpha virt. eigenvalues -- 1.92507 1.92735 1.92881 1.93302 1.93786 Alpha virt. eigenvalues -- 1.94261 1.94385 1.94612 1.94866 1.94961 Alpha virt. eigenvalues -- 1.95138 1.95672 1.96276 1.96698 1.96990 Alpha virt. eigenvalues -- 1.97260 1.97415 1.97965 1.98501 1.99126 Alpha virt. eigenvalues -- 1.99304 1.99745 2.00190 2.00845 2.01125 Alpha virt. eigenvalues -- 2.01660 2.02031 2.02447 2.02656 2.03360 Alpha virt. eigenvalues -- 2.03871 2.03880 2.04605 2.05166 2.05624 Alpha virt. eigenvalues -- 2.06911 2.07518 2.07964 2.08569 2.08770 Alpha virt. eigenvalues -- 2.09313 2.09763 2.09938 2.10399 2.10731 Alpha virt. eigenvalues -- 2.11098 2.11846 2.12594 2.12698 2.13569 Alpha virt. eigenvalues -- 2.14069 2.14340 2.14515 2.14544 2.15928 Alpha virt. eigenvalues -- 2.16080 2.17274 2.19090 2.19429 2.19669 Alpha virt. eigenvalues -- 2.20396 2.21186 2.21406 2.21817 2.22697 Alpha virt. eigenvalues -- 2.24180 2.24496 2.25750 2.25918 2.26386 Alpha virt. eigenvalues -- 2.27108 2.28335 2.28740 2.29193 2.29418 Alpha virt. eigenvalues -- 2.30079 2.30322 2.31189 2.31393 2.32433 Alpha virt. eigenvalues -- 2.32525 2.33170 2.33295 2.33603 2.33851 Alpha virt. eigenvalues -- 2.34013 2.34394 2.34676 2.35520 2.35804 Alpha virt. eigenvalues -- 2.36333 2.37151 2.37659 2.38083 2.38290 Alpha virt. eigenvalues -- 2.38745 2.39049 2.39753 2.40723 2.41065 Alpha virt. eigenvalues -- 2.41517 2.42504 2.42844 2.44393 2.45336 Alpha virt. eigenvalues -- 2.45404 2.46326 2.46654 2.46937 2.47344 Alpha virt. eigenvalues -- 2.47730 2.48124 2.48214 2.48841 2.49424 Alpha virt. eigenvalues -- 2.49903 2.50142 2.50437 2.50692 2.50865 Alpha virt. eigenvalues -- 2.51252 2.51921 2.52648 2.52774 2.52990 Alpha virt. eigenvalues -- 2.53758 2.54362 2.54694 2.55489 2.55792 Alpha virt. eigenvalues -- 2.56146 2.56955 2.58344 2.58752 2.58860 Alpha virt. eigenvalues -- 2.58994 2.59538 2.60183 2.60442 2.60902 Alpha virt. eigenvalues -- 2.61665 2.62153 2.62414 2.62993 2.63590 Alpha virt. eigenvalues -- 2.63814 2.64192 2.64643 2.64829 2.65559 Alpha virt. eigenvalues -- 2.65595 2.66006 2.67025 2.67402 2.67739 Alpha virt. eigenvalues -- 2.67905 2.68451 2.68737 2.69050 2.69467 Alpha virt. eigenvalues -- 2.69693 2.69768 2.70000 2.70343 2.70782 Alpha virt. eigenvalues -- 2.71414 2.71558 2.72014 2.72478 2.72738 Alpha virt. eigenvalues -- 2.73259 2.73357 2.73872 2.74348 2.74777 Alpha virt. eigenvalues -- 2.74837 2.75182 2.75454 2.76096 2.76794 Alpha virt. eigenvalues -- 2.77181 2.77968 2.78329 2.79145 2.79290 Alpha virt. eigenvalues -- 2.79689 2.80118 2.80832 2.81159 2.81638 Alpha virt. eigenvalues -- 2.82354 2.83088 2.83547 2.84181 2.84791 Alpha virt. eigenvalues -- 2.85580 2.86206 2.86691 2.86830 2.86932 Alpha virt. eigenvalues -- 2.87161 2.87992 2.88104 2.88649 2.88949 Alpha virt. eigenvalues -- 2.89675 2.89899 2.90612 2.90812 2.91229 Alpha virt. eigenvalues -- 2.92064 2.92787 2.92972 2.93654 2.93956 Alpha virt. eigenvalues -- 2.94649 2.94955 2.95670 2.95976 2.96391 Alpha virt. eigenvalues -- 2.96858 2.97401 2.98226 2.98462 2.99130 Alpha virt. eigenvalues -- 2.99843 3.01005 3.01212 3.01777 3.02404 Alpha virt. eigenvalues -- 3.02677 3.03427 3.04048 3.05270 3.06454 Alpha virt. eigenvalues -- 3.07381 3.10226 3.10438 3.11353 3.12395 Alpha virt. eigenvalues -- 3.14053 3.14368 3.17516 3.18005 3.18683 Alpha virt. eigenvalues -- 3.19149 3.19396 3.20572 3.20996 3.22298 Alpha virt. eigenvalues -- 3.24302 3.26688 3.27304 3.29801 3.30160 Alpha virt. eigenvalues -- 3.31259 3.31605 3.32811 3.34463 3.35231 Alpha virt. eigenvalues -- 3.35636 3.36649 3.37152 3.37754 3.39351 Alpha virt. eigenvalues -- 3.39749 3.40735 3.41784 3.42893 3.43595 Alpha virt. eigenvalues -- 3.45551 3.45799 3.47336 3.47738 3.47963 Alpha virt. eigenvalues -- 3.48584 3.48913 3.50254 3.50997 3.51297 Alpha virt. eigenvalues -- 3.52241 3.53694 3.55694 3.56881 3.59725 Alpha virt. eigenvalues -- 3.63365 3.67029 3.67429 3.68273 3.68691 Alpha virt. eigenvalues -- 3.70368 3.70895 3.71382 3.72210 3.72834 Alpha virt. eigenvalues -- 3.73375 3.73617 3.73990 3.74606 3.75218 Alpha virt. eigenvalues -- 3.75899 3.76354 3.76885 3.77437 3.77660 Alpha virt. eigenvalues -- 3.77712 3.77939 3.78187 3.79041 3.79637 Alpha virt. eigenvalues -- 3.87888 3.90463 3.90889 3.91987 3.92575 Alpha virt. eigenvalues -- 3.99758 3.99986 4.01298 4.02292 4.03227 Alpha virt. eigenvalues -- 4.03724 4.04830 4.06188 4.07656 4.09179 Alpha virt. eigenvalues -- 4.11459 4.11889 4.12773 4.12995 4.13841 Alpha virt. eigenvalues -- 4.14113 4.15806 4.21115 4.21465 4.24469 Alpha virt. eigenvalues -- 4.24812 4.26027 4.26836 4.33248 4.35205 Alpha virt. eigenvalues -- 4.56207 4.59372 4.75542 4.80084 4.83017 Alpha virt. eigenvalues -- 4.83472 4.85770 5.06118 5.10004 5.18003 Alpha virt. eigenvalues -- 5.23968 5.26051 5.28943 5.33451 5.35443 Alpha virt. eigenvalues -- 5.79841 5.85527 5.89503 6.01222 6.01912 Alpha virt. eigenvalues -- 6.02410 6.02639 6.04390 6.14764 6.16963 Alpha virt. eigenvalues -- 7.41791 7.42221 14.35176 14.39015 14.39496 Alpha virt. eigenvalues -- 14.41867 14.43093 14.47288 23.64179 23.65159 Alpha virt. eigenvalues -- 23.82143 23.82609 23.83074 23.85458 23.87499 Alpha virt. eigenvalues -- 23.88355 23.92727 23.93064 23.94360 23.94905 Alpha virt. eigenvalues -- 23.95084 23.95366 23.96110 23.96353 23.96568 Alpha virt. eigenvalues -- 23.96948 23.97409 23.97873 23.98657 23.99185 Alpha virt. eigenvalues -- 23.99958 24.00155 24.02348 24.04552 24.04879 Alpha virt. eigenvalues -- 24.08491 24.08860 24.17837 24.17872 35.59928 Alpha virt. eigenvalues -- 35.66646 35.69926 49.96096 49.98331 50.02759 Alpha virt. eigenvalues -- 85.53332 94.90978 94.96250 95.10788 163.59098 Alpha virt. eigenvalues -- 163.59453 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.948106 2 H 0.157307 3 P 0.304072 4 P 1.275182 5 O -0.182963 6 O 0.120126 7 N 0.099158 8 H 0.154106 9 N -0.372213 10 C -0.265157 11 C -0.081129 12 H 0.165596 13 H 0.202226 14 C -0.450891 15 H 0.180003 16 H 0.169502 17 C -0.430142 18 H 0.160180 19 H 0.215051 20 C -0.465256 21 H 0.228125 22 H 0.228028 23 C -0.438182 24 H 0.206964 25 C -0.328551 26 H 0.171641 27 H 0.158712 28 H 0.160809 29 C -0.300782 30 H 0.159217 31 H 0.145345 32 H 0.167289 33 C -0.331558 34 H 0.102424 35 C -0.110124 36 H 0.158353 37 H 0.160621 38 H 0.170012 39 C -0.163954 40 H 0.178228 41 H 0.145644 42 H 0.172026 43 C -0.502798 44 H 0.199098 45 C -0.308948 46 H 0.150217 47 H 0.152525 48 H 0.169576 49 C -0.397096 50 H 0.168535 51 H 0.143693 52 H 0.171626 53 C -0.492867 54 H 0.187469 55 C -0.355495 56 H 0.170142 57 H 0.170779 58 H 0.177569 59 C -0.294921 60 H 0.167352 61 H 0.160234 62 H 0.149337 63 C 0.038974 64 H 0.192066 65 C -0.773374 66 C 0.721142 67 H 0.177373 68 C -0.553856 69 H 0.186372 70 C -0.052640 71 H 0.182975 72 C -0.529353 73 H 0.187444 74 C 0.101312 75 H 0.175312 76 H 0.158578 77 H 0.293037 78 O -0.378675 79 N -0.377543 80 C 0.116918 81 H 0.080732 82 C -0.157271 83 C -0.043086 84 H 0.170599 85 C -0.524448 86 H 0.180390 87 C -0.266278 88 H 0.179892 89 C -0.368288 90 H 0.180490 91 C 0.195963 92 H 0.184428 93 H 0.287849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.790800 3 P 0.304072 4 P 1.275182 5 O -0.182963 6 O 0.120126 7 N 0.253264 9 N 0.208673 10 C -0.265157 11 C 0.286693 14 C -0.101387 17 C -0.054911 20 C -0.009103 23 C -0.231219 25 C 0.162611 29 C 0.171068 33 C -0.229134 35 C 0.378862 39 C 0.331945 43 C -0.303700 45 C 0.163370 49 C 0.086758 53 C -0.305397 55 C 0.162995 59 C 0.182003 63 C 0.389618 65 C -0.773374 66 C 0.898515 68 C -0.367484 70 C 0.130336 72 C -0.341908 74 C 0.276623 78 O -0.378675 79 N -0.377543 80 C 0.197650 82 C -0.157271 83 C 0.127512 85 C -0.344058 87 C -0.086386 89 C -0.187798 91 C 0.380391 Electronic spatial extent (au): = 23423.9913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4805 Y= -1.6401 Z= -0.0701 Tot= 8.6379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -283.2046 YY= -255.7192 ZZ= -273.8919 XY= -10.4179 XZ= 31.8065 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2660 YY= 15.2194 ZZ= -2.9533 XY= -10.4179 XZ= 31.8065 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -299.3987 YYY= -38.9721 ZZZ= 11.9092 XYY= -56.5762 XXY= 37.0080 XXZ= -10.6401 XZZ= -21.4042 YZZ= -10.2345 YYZ= 3.9032 XYZ= 12.2282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18308.3912 YYYY= -9777.5716 ZZZZ= -4689.9586 XXXY= -241.7284 XXXZ= 493.1060 YYYX= 31.1228 YYYZ= -10.6624 ZZZX= 255.9237 ZZZY= 48.2645 XXYY= -4555.1288 XXZZ= -3847.9107 YYZZ= -2339.8616 XXYZ= -61.9341 YYXZ= -38.8564 ZZXY= 47.6556 N-N= 6.137647124468D+03 E-N=-1.791558646975D+04 KE= 2.348045254668D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 6 22:07:42 2017, MaxMem= 2097152000 cpu: 18.1 (Enter /global/apps/Gaussian/09.d01/l9999.exe) 1\1\GINC-C43-7\SP\RM06\GenECP\C31H53Fe1N3O3P2\ROOT\06-Jun-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 R B3LYP D3 sin glet\\0,1\Fe,0,-1.887746,-0.355465,0.258164\H,0,-2.843414,-1.442147,-0 .118865\P,0,-0.48281,-1.99416,0.812007\P,0,-3.288803,1.076908,-0.72838 2\O,0,-3.212665,-0.321871,2.821867\O,0,-0.625672,1.271318,0.741876\N,0 ,-1.046573,-0.567169,-1.645762\H,0,-0.202597,0.027228,-1.691131\N,0,2. 613741,1.506715,1.067381\C,0,-2.669268,-0.319165,1.787617\C,0,0.326471 ,-2.411252,-0.797208\H,0,1.270565,-1.849181,-0.821864\H,0,0.566577,-3. 47877,-0.88427\C,0,-0.569953,-1.94152,-1.921924\H,0,-0.033259,-1.96075 5,-2.885716\H,0,-1.457025,-2.581453,-2.022354\C,0,-1.904894,-0.111459, -2.763039\H,0,-2.661648,-0.888058,-2.932018\H,0,-1.300366,-0.030919,-3 .679391\C,0,-2.557246,1.212119,-2.424605\H,0,-3.296036,1.502779,-3.183 212\H,0,-1.796629,2.006958,-2.385194\C,0,-1.088825,-3.636389,1.443792\ H,0,-0.178102,-4.242989,1.573972\C,0,-1.984821,-4.327356,0.422441\H,0, -2.297247,-5.305867,0.810924\H,0,-1.483031,-4.501969,-0.536817\H,0,-2. 893982,-3.741,0.231041\C,0,-1.810347,-3.516895,2.779328\H,0,-2.741372, -2.945803,2.670515\H,0,-1.205861,-3.031983,3.554933\H,0,-2.080096,-4.5 15546,3.147972\C,0,0.984741,-1.506818,1.849774\H,0,1.467233,-0.78234,1 .172337\C,0,0.605541,-0.771357,3.128753\H,0,0.102459,-1.428963,3.84940 6\H,0,-0.052228,0.083371,2.928829\H,0,1.511053,-0.392085,3.62378\C,0,1 .970996,-2.636893,2.115174\H,0,2.89221,-2.22943,2.555495\H,0,2.25925,- 3.172564,1.200311\H,0,1.565788,-3.36819,2.828163\C,0,-5.071146,0.61523 1,-1.00502\H,0,-5.528218,1.484522,-1.502363\C,0,-5.22416,-0.591635,-1. 922601\H,0,-4.716117,-1.475713,-1.512436\H,0,-4.84083,-0.409634,-2.933 347\H,0,-6.289512,-0.839793,-2.020583\C,0,-5.780916,0.359659,0.318866\ H,0,-6.846617,0.164751,0.139806\H,0,-5.712921,1.203331,1.01564\H,0,-5. 363839,-0.524178,0.819853\C,0,-3.294758,2.85807,-0.160167\H,0,-2.27942 1,3.185843,-0.43531\C,0,-4.292378,3.737153,-0.904394\H,0,-5.325669,3.5 17856,-0.60367\H,0,-4.224347,3.627206,-1.99435\H,0,-4.10428,4.792878,- 0.667647\C,0,-3.431811,3.013023,1.349444\H,0,-3.327932,4.072162,1.6218 39\H,0,-2.660145,2.451237,1.88735\H,0,-4.413315,2.681911,1.712707\C,0, 0.243336,1.964479,0.224403\H,0,0.505954,2.934935,0.679811\C,0,3.306737 ,2.697826,0.906722\C,0,3.622071,3.15481,-0.384441\H,0,3.360485,2.53579 1,-1.242809\C,0,4.269097,4.374284,-0.557643\H,0,4.510875,4.70767,-1.56 5509\C,0,4.610708,5.165771,0.53969\H,0,5.118016,6.117387,0.398023\C,0, 4.293494,4.715733,1.821979\H,0,4.5535,5.318975,2.690276\C,0,3.647292,3 .497832,2.009039\H,0,3.403218,3.150253,3.012982\H,0,0.71557,1.70851,-0 .745371\H,0,2.656283,1.100633,1.995867\O,0,1.346574,0.755639,-2.665958 \N,0,2.889845,-0.244903,-1.301944\C,0,2.355355,0.030646,-2.479225\H,0, 2.857484,-0.400822,-3.380024\C,0,3.875825,-1.219214,-1.209021\C,0,3.84 2762,-2.43264,-1.927631\H,0,3.023624,-2.620562,-2.62228\C,0,4.82099,-3 .406478,-1.735214\H,0,4.768822,-4.334462,-2.30326\C,0,5.847507,-3.2134 97,-0.811835\H,0,6.603375,-3.980617,-0.657457\C,0,5.885645,-2.022168,- 0.083413\H,0,6.680513,-1.853595,0.641702\C,0,4.918309,-1.043223,-0.277 158\H,0,4.957913,-0.110399,0.286414\H,0,2.717749,0.829198,0.295806\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-2408.6897573\RMSD=1.829e-09\Dipol e=-3.3364768,-0.6452796,-0.0275808\Quadrupole=-9.1194985,11.3152176,-2 .1957191,-7.745471,23.6473674,0.9851812\PG=C01 [X(C31H53Fe1N3O3P2)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 13 hours 52 minutes 27.8 seconds. File lengths (MBytes): RWF= 1399 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 6 22:07:43 2017.