Entering Gaussian System, Link 0=g09 Initial command: /global/apps/gaussian/09.d01/l1.exe "/global/work/lluisas/4152162.stallo-adm.uit.no/Gau-54387.inp" -scrdir="/global/work/lluisas/4152162.stallo-adm.uit.no/" Entering Link 1 = /global/apps/gaussian/09.d01/l1.exe PID= 54388. 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 19-Apr-2017 ****************************************** %LindaWorkers=cib13-8 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/12/H-iPr-12-Int17-6-2-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib13-8.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 Wed Apr 19 13:02:44 2017, MaxMem= 2097152000 cpu: 1.5 (Enter /global/apps/gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -1.22806 0.55297 -0.16052 H -2.08235 1.70012 0.3576 P 0.49463 1.9551 -0.13029 P -3.03137 -0.66236 0.31931 O -2.06142 1.20835 -2.84013 O 0.22031 -0.83468 -0.56581 N -0.66075 0.11258 1.80433 H -0.05028 -0.68114 1.56496 N 1.19334 -2.88729 -1.08303 C -1.71408 0.93207 -1.75458 C 1.2446 1.63734 1.53613 H 2.00133 0.85592 1.38225 H 1.75577 2.51778 1.94808 C 0.16172 1.13801 2.47056 H 0.59948 0.72871 3.39727 H -0.51238 1.95626 2.76098 C -1.72015 -0.36079 2.71238 H -2.27879 0.52409 3.04562 H -1.2713 -0.82198 3.60675 C -2.63779 -1.33659 2.00329 H -3.53735 -1.54041 2.59931 H -2.12391 -2.29711 1.84795 C 0.24865 3.80046 -0.177 H 1.25856 4.2402 -0.16825 C -0.50391 4.30983 1.04659 H -0.64336 5.39669 0.96757 H 0.0312 4.11719 1.98454 H -1.5012 3.85395 1.11997 C -0.47387 4.21913 -1.45148 H -1.49298 3.80893 -1.47013 H 0.03796 3.88543 -2.36217 H -0.55519 5.31351 -1.4984 C 1.93573 1.58149 -1.25224 H 2.2332 0.59306 -0.86875 C 1.53507 1.38956 -2.70811 H 1.17674 2.31919 -3.17089 H 0.75076 0.62928 -2.80142 H 2.40675 1.05557 -3.29006 C 3.10306 2.54951 -1.1117 H 3.98502 2.14758 -1.63064 H 3.39062 2.72339 -0.06591 H 2.87784 3.52481 -1.56628 C -4.65618 0.23523 0.55189 H -5.4041 -0.55178 0.73343 C -4.65598 1.16602 1.75848 H -3.88089 1.93976 1.66758 H -4.50421 0.63402 2.70532 H -5.62615 1.67708 1.82567 C -5.04045 1.00765 -0.70439 H -6.03016 1.46684 -0.576 H -5.08441 0.37575 -1.59938 H -4.32189 1.8157 -0.8987 C -3.49133 -2.22697 -0.60411 H -2.61026 -2.85931 -0.41282 C -4.71942 -2.94878 -0.0622 H -5.64563 -2.41425 -0.31304 H -4.6908 -3.08795 1.02599 H -4.79351 -3.94601 -0.51741 C -3.60095 -2.03085 -2.11141 H -3.66564 -3.0079 -2.61012 H -2.73548 -1.50192 -2.52688 H -4.50419 -1.46997 -2.38625 C -0.04646 -2.13626 -0.77698 H -0.7583 -2.31416 -1.63343 H -0.4891 -2.66045 0.10871 O 1.23009 -2.20941 2.64435 N 2.81867 -1.68838 1.09982 C 2.34344 -1.7746 2.3594 H 3.04854 -1.42672 3.1392 C 4.03398 -1.09467 0.71925 C 4.64047 -0.0751 1.46327 H 4.17605 0.29747 2.37422 C 5.83498 0.48943 1.02114 H 6.29776 1.27924 1.60958 C 6.42222 0.07303 -0.17171 H 7.3478 0.52784 -0.51701 C 5.80473 -0.92711 -0.92286 H 6.24866 -1.26236 -1.85797 C 4.62462 -1.5133 -0.47884 H 4.1482 -2.30751 -1.05173 H 2.21985 -2.08542 0.34263 C 1.70561 -2.49306 -2.38368 H 0.97719 -2.70958 -3.19266 H 1.91106 -1.41694 -2.39018 H 2.63321 -3.03415 -2.61184 C 0.9555 -4.31662 -1.03527 H 0.17164 -4.63799 -1.7519 H 1.87584 -4.86138 -1.27989 H 0.63998 -4.61394 -0.02683 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 Wed Apr 19 13:02:44 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 -1.228056 0.552967 -0.160518 2 1 0 -2.082346 1.700121 0.357599 3 15 0 0.494626 1.955099 -0.130294 4 15 0 -3.031374 -0.662361 0.319314 5 8 0 -2.061418 1.208349 -2.840129 6 8 0 0.220311 -0.834683 -0.565805 7 7 0 -0.660746 0.112584 1.804331 8 1 0 -0.050281 -0.681142 1.564956 9 7 0 1.193335 -2.887294 -1.083033 10 6 0 -1.714075 0.932066 -1.754581 11 6 0 1.244604 1.637335 1.536129 12 1 0 2.001325 0.855917 1.382251 13 1 0 1.755765 2.517781 1.948079 14 6 0 0.161720 1.138012 2.470561 15 1 0 0.599480 0.728714 3.397267 16 1 0 -0.512378 1.956264 2.760980 17 6 0 -1.720153 -0.360792 2.712377 18 1 0 -2.278785 0.524094 3.045622 19 1 0 -1.271299 -0.821980 3.606752 20 6 0 -2.637790 -1.336593 2.003289 21 1 0 -3.537351 -1.540406 2.599306 22 1 0 -2.123906 -2.297106 1.847953 23 6 0 0.248652 3.800460 -0.176998 24 1 0 1.258557 4.240198 -0.168247 25 6 0 -0.503911 4.309827 1.046591 26 1 0 -0.643363 5.396688 0.967573 27 1 0 0.031198 4.117186 1.984540 28 1 0 -1.501202 3.853952 1.119966 29 6 0 -0.473869 4.219133 -1.451482 30 1 0 -1.492979 3.808930 -1.470125 31 1 0 0.037961 3.885431 -2.362165 32 1 0 -0.555191 5.313508 -1.498398 33 6 0 1.935725 1.581494 -1.252240 34 1 0 2.233199 0.593061 -0.868745 35 6 0 1.535068 1.389562 -2.708114 36 1 0 1.176741 2.319191 -3.170887 37 1 0 0.750761 0.629282 -2.801416 38 1 0 2.406746 1.055573 -3.290055 39 6 0 3.103064 2.549506 -1.111696 40 1 0 3.985016 2.147582 -1.630641 41 1 0 3.390621 2.723391 -0.065906 42 1 0 2.877837 3.524807 -1.566276 43 6 0 -4.656180 0.235232 0.551893 44 1 0 -5.404096 -0.551777 0.733427 45 6 0 -4.655982 1.166020 1.758477 46 1 0 -3.880888 1.939756 1.667577 47 1 0 -4.504214 0.634017 2.705319 48 1 0 -5.626146 1.677076 1.825665 49 6 0 -5.040454 1.007652 -0.704390 50 1 0 -6.030160 1.466838 -0.575997 51 1 0 -5.084414 0.375749 -1.599380 52 1 0 -4.321887 1.815702 -0.898697 53 6 0 -3.491328 -2.226968 -0.604111 54 1 0 -2.610261 -2.859305 -0.412819 55 6 0 -4.719418 -2.948778 -0.062204 56 1 0 -5.645627 -2.414253 -0.313037 57 1 0 -4.690798 -3.087950 1.025987 58 1 0 -4.793507 -3.946010 -0.517413 59 6 0 -3.600951 -2.030852 -2.111406 60 1 0 -3.665637 -3.007901 -2.610119 61 1 0 -2.735484 -1.501923 -2.526883 62 1 0 -4.504188 -1.469973 -2.386252 63 6 0 -0.046456 -2.136264 -0.776977 64 1 0 -0.758300 -2.314159 -1.633431 65 1 0 -0.489097 -2.660454 0.108714 66 8 0 1.230091 -2.209412 2.644345 67 7 0 2.818670 -1.688381 1.099816 68 6 0 2.343438 -1.774604 2.359396 69 1 0 3.048543 -1.426716 3.139198 70 6 0 4.033976 -1.094667 0.719252 71 6 0 4.640466 -0.075097 1.463267 72 1 0 4.176047 0.297472 2.374218 73 6 0 5.834975 0.489431 1.021140 74 1 0 6.297763 1.279237 1.609579 75 6 0 6.422216 0.073034 -0.171714 76 1 0 7.347797 0.527837 -0.517014 77 6 0 5.804729 -0.927113 -0.922864 78 1 0 6.248664 -1.262360 -1.857971 79 6 0 4.624624 -1.513304 -0.478840 80 1 0 4.148204 -2.307515 -1.051730 81 1 0 2.219845 -2.085422 0.342632 82 6 0 1.705608 -2.493057 -2.383680 83 1 0 0.977193 -2.709584 -3.192656 84 1 0 1.911064 -1.416940 -2.390176 85 1 0 2.633211 -3.034149 -2.611843 86 6 0 0.955498 -4.316618 -1.035269 87 1 0 0.171640 -4.637987 -1.751902 88 1 0 1.875838 -4.861381 -1.279892 89 1 0 0.639980 -4.613940 -0.026826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1408755 0.0792058 0.0683073 Leave Link 202 at Wed Apr 19 13:02:44 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 5619.1421824473 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 = 5649 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20171 GePol: Number of points with low weight = 402 GePol: Fraction of low-weight points (<1% of avg) = 7.12% GePol: Cavity surface area = 595.642 Ang**2 GePol: Cavity volume = 641.770 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0099876503 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 5619.1321947971 Hartrees. Leave Link 301 at Wed Apr 19 13:02:44 2017, MaxMem= 2097152000 cpu: 2.9 (Enter /global/apps/gaussian/09.d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 101475 NPrTT= 330072 LenC2= 84588 LenP2D= 177192. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1146 RedAO= T EigKep= 1.37D-06 NBF= 1146 NBsUse= 1144 1.00D-06 EigRej= 8.91D-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= 1115 1115 1116 1116 1116 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Wed Apr 19 13:02:49 2017, MaxMem= 2097152000 cpu: 78.3 (Enter /global/apps/gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 19 13:02:50 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= -2256.08441277317 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Apr 19 13:03:07 2017, MaxMem= 2097152000 cpu: 277.5 (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= 95733603. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 4412. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-14 for 3204 1994. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 2367. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-10 for 3210 3204. Iteration 2 A*A^-1 deviation from unit magnitude is 1.38D-14 for 2367. Iteration 2 A*A^-1 deviation from orthogonality is 1.28D-14 for 4273 352. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 914. Iteration 2 A^-1*A deviation from orthogonality is 8.13D-16 for 1860 377. E= -2255.22594684575 DIIS: error= 1.74D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2255.22594684575 IErMin= 1 ErrMin= 1.74D-02 ErrMax= 1.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D+00 BMatP= 1.22D+00 IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 GapD= 0.180 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.27D-01 MaxDP=3.09D+01 OVMax= 4.19D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.18D-02 CP: 9.86D-01 E= -2255.62175336976 Delta-E= -0.395806524007 Rises=F Damp=T DIIS: error= 8.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2255.62175336976 IErMin= 2 ErrMin= 8.99D-03 ErrMax= 8.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-01 BMatP= 1.22D+00 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.99D-02 Coeff-Com: -0.766D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.697D+00 0.170D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.47D-02 MaxDP=1.13D+01 DE=-3.96D-01 OVMax= 2.33D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-02 CP: 5.97D-01 1.47D-01 E= -2256.17269675101 Delta-E= -0.550943381253 Rises=F Damp=F DIIS: error= 1.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2256.17269675101 IErMin= 2 ErrMin= 8.99D-03 ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-01 BMatP= 3.12D-01 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: -0.552D+00 0.121D+01 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D+00 0.103D+01 0.437D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.24D-03 MaxDP=1.66D+00 DE=-5.51D-01 OVMax= 2.25D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.95D-03 CP: 5.61D-01 1.76D-01 1.03D+00 E= -2255.82590668888 Delta-E= 0.346790062131 Rises=F Damp=F DIIS: error= 3.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2256.17269675101 IErMin= 2 ErrMin= 8.99D-03 ErrMax= 3.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D+00 BMatP= 3.03D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.684D+00 0.316D+00 Coeff: 0.000D+00 0.000D+00 0.684D+00 0.316D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.59D-03 MaxDP=1.90D+00 DE= 3.47D-01 OVMax= 2.21D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.58D-03 CP: 6.40D-01 1.52D-01 7.42D-01 3.28D-01 E= -2256.01736843225 Delta-E= -0.191461743367 Rises=F Damp=F DIIS: error= 2.04D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -2256.17269675101 IErMin= 2 ErrMin= 8.99D-03 ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-01 BMatP= 3.03D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.482D+00 0.288D+00 0.230D+00 Coeff: 0.000D+00 0.000D+00 0.482D+00 0.288D+00 0.230D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.30D-03 MaxDP=9.28D-01 DE=-1.91D-01 OVMax= 1.03D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-03 CP: 5.90D-01 1.31D-01 7.97D-01 3.02D-01 4.11D-01 E= -2256.34359968282 Delta-E= -0.326231250573 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2256.34359968282 IErMin= 6 ErrMin= 2.00D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-03 BMatP= 3.03D-01 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: -0.489D-02 0.583D-02 0.146D+00 0.446D-01-0.146D-01 0.823D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.479D-02 0.572D-02 0.143D+00 0.437D-01-0.143D-01 0.827D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=2.74D-01 DE=-3.26D-01 OVMax= 1.23D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.03D-04 CP: 5.73D-01 1.34D-01 8.35D-01 3.00D-01 3.32D-01 CP: 9.75D-01 E= -2256.34698199329 Delta-E= -0.003382310469 Rises=F Damp=F DIIS: error= 8.85D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2256.34698199329 IErMin= 7 ErrMin= 8.85D-04 ErrMax= 8.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 5.54D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03 Coeff-Com: -0.325D-02 0.137D-02 0.696D-01 0.510D-02-0.212D-01 0.518D+00 Coeff-Com: 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.678D-01 Coeff-En: 0.932D+00 Coeff: -0.322D-02 0.135D-02 0.690D-01 0.506D-02-0.210D-01 0.514D+00 Coeff: 0.435D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=9.08D-02 DE=-3.38D-03 OVMax= 5.29D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 5.77D-01 1.35D-01 8.33D-01 2.88D-01 3.35D-01 CP: 9.95D-01 7.25D-01 E= -2256.34779500463 Delta-E= -0.000813011338 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2256.34779500463 IErMin= 8 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: -0.127D-02 0.755D-03 0.228D-01-0.570D-02-0.956D-02 0.190D+00 Coeff-Com: 0.242D+00 0.561D+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: -0.126D-02 0.752D-03 0.227D-01-0.567D-02-0.952D-02 0.189D+00 Coeff: 0.241D+00 0.563D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=3.41D-02 DE=-8.13D-04 OVMax= 1.83D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.01D-05 CP: 5.79D-01 1.34D-01 8.30D-01 2.81D-01 3.39D-01 CP: 9.94D-01 7.17D-01 9.62D-01 E= -2256.34785991025 Delta-E= -0.000064905624 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2256.34785991025 IErMin= 9 ErrMin= 8.40D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 9.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.603D-03 0.224D-02-0.334D-02-0.192D-02 0.266D-01 Coeff-Com: 0.682D-01 0.291D+00 0.617D+00 Coeff: -0.356D-03 0.603D-03 0.224D-02-0.334D-02-0.192D-02 0.266D-01 Coeff: 0.682D-01 0.291D+00 0.617D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=8.20D-03 DE=-6.49D-05 OVMax= 5.44D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 5.79D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.95D-01 7.44D-01 9.79D-01 9.29D-01 E= -2256.34786334011 Delta-E= -0.000003429859 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2256.34786334011 IErMin=10 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 5.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03-0.192D-03-0.327D-02-0.299D-03-0.124D-04-0.147D-01 Coeff-Com: -0.452D-03 0.487D-01 0.261D+00 0.709D+00 Coeff: 0.165D-03-0.192D-03-0.327D-02-0.299D-03-0.124D-04-0.147D-01 Coeff: -0.452D-03 0.487D-01 0.261D+00 0.709D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.15D-03 DE=-3.43D-06 OVMax= 4.05D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.74D-06 CP: 5.78D-01 1.34D-01 8.30D-01 2.79D-01 3.39D-01 CP: 9.96D-01 7.51D-01 1.00D+00 9.68D-01 8.87D-01 E= -2256.34786503378 Delta-E= -0.000001693665 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2256.34786503378 IErMin=11 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.169D-03-0.232D-02 0.357D-03 0.122D-03-0.117D-01 Coeff-Com: -0.869D-02-0.129D-01 0.502D-01 0.365D+00 0.620D+00 Coeff: 0.118D-03-0.169D-03-0.232D-02 0.357D-03 0.122D-03-0.117D-01 Coeff: -0.869D-02-0.129D-01 0.502D-01 0.365D+00 0.620D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.12D-03 DE=-1.69D-06 OVMax= 1.51D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 5.78D-01 1.34D-01 8.30D-01 2.79D-01 3.39D-01 CP: 9.96D-01 7.54D-01 1.00D+00 9.55D-01 9.53D-01 CP: 1.09D+00 E= -2256.34786524465 Delta-E= -0.000000210873 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2256.34786524465 IErMin=12 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-05 0.148D-04-0.430D-03 0.136D-03-0.339D-04-0.197D-02 Coeff-Com: -0.272D-02-0.118D-01-0.268D-01 0.219D-01 0.270D+00 0.751D+00 Coeff: -0.862D-05 0.148D-04-0.430D-03 0.136D-03-0.339D-04-0.197D-02 Coeff: -0.272D-02-0.118D-01-0.268D-01 0.219D-01 0.270D+00 0.751D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=7.87D-04 DE=-2.11D-07 OVMax= 4.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 5.78D-01 1.34D-01 8.30D-01 2.79D-01 3.39D-01 CP: 9.96D-01 7.54D-01 1.00D+00 9.58D-01 9.75D-01 CP: 1.16D+00 1.13D+00 E= -2256.34786525799 Delta-E= -0.000000013341 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2256.34786525799 IErMin=13 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.281D-04 0.447D-04 0.169D-04-0.319D-04 0.291D-03 Coeff-Com: -0.345D-03-0.373D-02-0.176D-01-0.307D-01 0.576D-01 0.360D+00 Coeff-Com: 0.634D+00 Coeff: -0.173D-04 0.281D-04 0.447D-04 0.169D-04-0.319D-04 0.291D-03 Coeff: -0.345D-03-0.373D-02-0.176D-01-0.307D-01 0.576D-01 0.360D+00 Coeff: 0.634D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=7.73D-05 DE=-1.33D-08 OVMax= 1.58D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.55D-01 9.79D-01 CP: 1.19D+00 1.14D+00 9.89D-01 E= -2256.34786526033 Delta-E= -0.000000002339 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2256.34786526033 IErMin=14 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-05 0.109D-04 0.598D-04-0.806D-05-0.116D-04 0.315D-03 Coeff-Com: 0.130D-03-0.285D-03-0.462D-02-0.149D-01-0.813D-05 0.856D-01 Coeff-Com: 0.283D+00 0.651D+00 Coeff: -0.654D-05 0.109D-04 0.598D-04-0.806D-05-0.116D-04 0.315D-03 Coeff: 0.130D-03-0.285D-03-0.462D-02-0.149D-01-0.813D-05 0.856D-01 Coeff: 0.283D+00 0.651D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.99D-05 DE=-2.34D-09 OVMax= 5.35D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.54D-01 9.79D-01 CP: 1.19D+00 1.16D+00 1.02D+00 1.10D+00 E= -2256.34786526070 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2256.34786526070 IErMin=15 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.222D-05 0.226D-04-0.553D-05 0.278D-06 0.103D-03 Coeff-Com: 0.102D-03 0.371D-03 0.307D-03-0.271D-02-0.800D-02-0.120D-01 Coeff-Com: 0.390D-01 0.289D+00 0.694D+00 Coeff: -0.109D-05 0.222D-05 0.226D-04-0.553D-05 0.278D-06 0.103D-03 Coeff: 0.102D-03 0.371D-03 0.307D-03-0.271D-02-0.800D-02-0.120D-01 Coeff: 0.390D-01 0.289D+00 0.694D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=9.30D-06 DE=-3.69D-10 OVMax= 3.55D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.54D-01 9.78D-01 CP: 1.19D+00 1.16D+00 1.04D+00 1.14D+00 1.21D+00 E= -2256.34786526071 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2256.34786526071 IErMin=16 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-06-0.154D-05 0.422D-06-0.174D-05 0.323D-05-0.940D-05 Coeff-Com: 0.290D-04 0.267D-03 0.122D-02 0.162D-02-0.494D-02-0.274D-01 Coeff-Com: -0.394D-01 0.341D-01 0.456D+00 0.579D+00 Coeff: 0.967D-06-0.154D-05 0.422D-06-0.174D-05 0.323D-05-0.940D-05 Coeff: 0.290D-04 0.267D-03 0.122D-02 0.162D-02-0.494D-02-0.274D-01 Coeff: -0.394D-01 0.341D-01 0.456D+00 0.579D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=1.06D-05 DE=-1.18D-11 OVMax= 1.94D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.54D-01 9.78D-01 CP: 1.19D+00 1.16D+00 1.05D+00 1.17D+00 1.27D+00 CP: 1.24D+00 E= -2256.34786526133 Delta-E= -0.000000000614 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2256.34786526133 IErMin=17 ErrMin= 8.75D-08 ErrMax= 8.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-06-0.980D-06-0.323D-05 0.257D-06 0.136D-05-0.187D-04 Coeff-Com: -0.210D-05 0.453D-04 0.452D-03 0.115D-02-0.615D-03-0.975D-02 Coeff-Com: -0.240D-01-0.380D-01 0.780D-01 0.271D+00 0.722D+00 Coeff: 0.547D-06-0.980D-06-0.323D-05 0.257D-06 0.136D-05-0.187D-04 Coeff: -0.210D-05 0.453D-04 0.452D-03 0.115D-02-0.615D-03-0.975D-02 Coeff: -0.240D-01-0.380D-01 0.780D-01 0.271D+00 0.722D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.29D-06 DE=-6.14D-10 OVMax= 1.01D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.54D-01 9.78D-01 CP: 1.19D+00 1.16D+00 1.06D+00 1.17D+00 1.33D+00 CP: 1.31D+00 1.23D+00 E= -2256.34786526133 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -2256.34786526133 IErMin=18 ErrMin= 1.01D-08 ErrMax= 1.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-06-0.246D-06-0.136D-05 0.383D-06 0.204D-06-0.664D-05 Coeff-Com: -0.620D-05-0.251D-04 0.457D-05 0.263D-03 0.490D-03-0.177D-03 Coeff-Com: -0.459D-02-0.218D-01-0.337D-01 0.339D-01 0.329D+00 0.696D+00 Coeff: 0.120D-06-0.246D-06-0.136D-05 0.383D-06 0.204D-06-0.664D-05 Coeff: -0.620D-05-0.251D-04 0.457D-05 0.263D-03 0.490D-03-0.177D-03 Coeff: -0.459D-02-0.218D-01-0.337D-01 0.339D-01 0.329D+00 0.696D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=3.28D-06 DE= 9.09D-13 OVMax= 4.34D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.54D-01 9.78D-01 CP: 1.19D+00 1.16D+00 1.05D+00 1.17D+00 1.34D+00 CP: 1.38D+00 1.32D+00 1.13D+00 E= -2256.34786526090 Delta-E= 0.000000000427 Rises=F Damp=F DIIS: error= 7.43D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -2256.34786526133 IErMin=19 ErrMin= 7.43D-09 ErrMax= 7.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 2.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-07 0.452D-07-0.566D-07 0.941D-07-0.951D-07 0.103D-06 Coeff-Com: -0.286D-05-0.206D-04-0.767D-04-0.635D-04 0.361D-03 0.159D-02 Coeff-Com: 0.185D-02-0.480D-02-0.304D-01-0.308D-01 0.445D-01 0.350D+00 Coeff-Com: 0.668D+00 Coeff: -0.286D-07 0.452D-07-0.566D-07 0.941D-07-0.951D-07 0.103D-06 Coeff: -0.286D-05-0.206D-04-0.767D-04-0.635D-04 0.361D-03 0.159D-02 Coeff: 0.185D-02-0.480D-02-0.304D-01-0.308D-01 0.445D-01 0.350D+00 Coeff: 0.668D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=6.80D-06 DE= 4.27D-10 OVMax= 1.69D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 5.78D-01 1.34D-01 8.30D-01 2.78D-01 3.39D-01 CP: 9.96D-01 7.54D-01 9.99D-01 9.54D-01 9.78D-01 CP: 1.19D+00 1.16D+00 1.05D+00 1.17D+00 1.33D+00 CP: 1.35D+00 1.42D+00 1.86D+00 1.20D+00 E= -2256.34786526015 Delta-E= 0.000000000752 Rises=F Damp=F DIIS: error= 9.95D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -2256.34786526133 IErMin=19 ErrMin= 7.43D-09 ErrMax= 9.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 6.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-07 0.338D-07 0.483D-07 0.346D-07-0.634D-07 0.460D-06 Coeff-Com: -0.160D-05-0.119D-04-0.488D-04-0.569D-04 0.204D-03 0.102D-02 Coeff-Com: 0.149D-02-0.180D-02-0.172D-01-0.225D-01 0.582D-02 0.179D+00 Coeff-Com: 0.438D+00 0.416D+00 Coeff: -0.202D-07 0.338D-07 0.483D-07 0.346D-07-0.634D-07 0.460D-06 Coeff: -0.160D-05-0.119D-04-0.488D-04-0.569D-04 0.204D-03 0.102D-02 Coeff: 0.149D-02-0.180D-02-0.172D-01-0.225D-01 0.582D-02 0.179D+00 Coeff: 0.438D+00 0.416D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=4.59D-06 DE= 7.52D-10 OVMax= 3.60D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2256.34786526163 Delta-E= -0.000000001481 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2256.34786526163 IErMin=18 ErrMin= 7.43D-09 ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-08 0.131D-07 0.340D-07-0.493D-07 0.272D-06-0.160D-05 Coeff-Com: -0.109D-04-0.433D-04-0.473D-04 0.188D-03 0.917D-03 0.132D-02 Coeff-Com: -0.169D-02-0.157D-01-0.208D-01 0.428D-02 0.164D+00 0.411D+00 Coeff-Com: 0.405D+00 0.516D-01 Coeff: -0.368D-08 0.131D-07 0.340D-07-0.493D-07 0.272D-06-0.160D-05 Coeff: -0.109D-04-0.433D-04-0.473D-04 0.188D-03 0.917D-03 0.132D-02 Coeff: -0.169D-02-0.157D-01-0.208D-01 0.428D-02 0.164D+00 0.411D+00 Coeff: 0.405D+00 0.516D-01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.91D-06 DE=-1.48D-09 OVMax= 5.21D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 E= -2256.34786526163 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2256.34786526163 IErMin=17 ErrMin= 7.43D-09 ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.65D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.52D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.53D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.55D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.56D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.196D-05-0.102D-04 0.134D-05 0.954D-04 0.348D-03 0.414D-03 Coeff-Com: -0.157D-02-0.935D-02-0.125D-01 0.435D-02 0.115D+00 0.318D+00 Coeff-Com: 0.468D+00-0.131D+01 0.143D+01 Coeff: -0.196D-05-0.102D-04 0.134D-05 0.954D-04 0.348D-03 0.414D-03 Coeff: -0.157D-02-0.935D-02-0.125D-01 0.435D-02 0.115D+00 0.318D+00 Coeff: 0.468D+00-0.131D+01 0.143D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=5.32D-06 DE=-1.82D-12 OVMax= 1.09D-08 Cycle 23 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 2.34D+00 E= -2256.34786526127 Delta-E= 0.000000000354 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 23 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2256.34786526163 IErMin=12 ErrMin= 7.43D-09 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.58D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.352D-05 0.238D-05 0.505D-04 0.208D-03 0.403D-03-0.482D-03 Coeff-Com: -0.617D-02-0.116D-01-0.809D-02 0.750D-01 0.271D+00 0.550D+00 Coeff-Com: -0.115D+01 0.734D+00 0.542D+00 Coeff: -0.352D-05 0.238D-05 0.505D-04 0.208D-03 0.403D-03-0.482D-03 Coeff: -0.617D-02-0.116D-01-0.809D-02 0.750D-01 0.271D+00 0.550D+00 Coeff: -0.115D+01 0.734D+00 0.542D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.72D-06 DE= 3.54D-10 OVMax= 1.16D-08 Cycle 24 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 2.90D+00 1.53D+00 E= -2256.34786526139 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 24 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2256.34786526163 IErMin=11 ErrMin= 7.43D-09 ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.54D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.747D-05 0.371D-04 0.131D-03 0.267D-03-0.545D-03-0.531D-02 Coeff-Com: -0.102D-01-0.709D-02 0.692D-01 0.259D+00 0.581D+00-0.815D+00 Coeff-Com: 0.366D+00 0.340D+00 0.222D+00 Coeff: 0.747D-05 0.371D-04 0.131D-03 0.267D-03-0.545D-03-0.531D-02 Coeff: -0.102D-01-0.709D-02 0.692D-01 0.259D+00 0.581D+00-0.815D+00 Coeff: 0.366D+00 0.340D+00 0.222D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=1.44D-06 DE=-1.11D-10 OVMax= 3.57D-09 Cycle 25 Pass 1 IDiag 1: RMSU= 5.66D-09 CP: 1.00D+00 2.63D+00 1.67D+00 1.31D+00 E= -2256.34786526197 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 25 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2256.34786526197 IErMin=10 ErrMin= 7.43D-09 ErrMax= 3.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.31D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.318D-04 0.138D-03 0.316D-03-0.335D-03-0.483D-02-0.100D-01 Coeff-Com: -0.903D-02 0.602D-01 0.243D+00 0.594D+00-0.806D+00 0.199D+00 Coeff-Com: 0.517D+00 0.447D+00-0.230D+00 Coeff: 0.318D-04 0.138D-03 0.316D-03-0.335D-03-0.483D-02-0.100D-01 Coeff: -0.903D-02 0.602D-01 0.243D+00 0.594D+00-0.806D+00 0.199D+00 Coeff: 0.517D+00 0.447D+00-0.230D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.49D-09 MaxDP=7.54D-07 DE=-5.84D-10 OVMax= 3.24D-09 Error on total polarization charges = 0.07134 SCF Done: E(RM06) = -2256.34786526 A.U. after 25 cycles NFock= 25 Conv=0.65D-08 -V/T= 2.0274 KE= 2.196217595696D+03 PE=-1.652632397422D+04 EE= 6.454626318461D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.27 (included in total energy above) Leave Link 502 at Wed Apr 19 14:02:24 2017, MaxMem= 2097152000 cpu: 56679.3 (Enter /global/apps/gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Apr 19 14:02:24 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 -- -77.22676 -77.22392 -19.22586 -19.18499 -19.11773 Alpha occ. eigenvalues -- -14.40972 -14.40141 -14.36884 -10.33823 -10.29803 Alpha occ. eigenvalues -- -10.28938 -10.27157 -10.26390 -10.26183 -10.24467 Alpha occ. eigenvalues -- -10.24408 -10.24309 -10.24184 -10.24083 -10.24057 Alpha occ. eigenvalues -- -10.24029 -10.24001 -10.23798 -10.23779 -10.23420 Alpha occ. eigenvalues -- -10.23412 -10.23354 -10.22311 -10.22128 -10.22099 Alpha occ. eigenvalues -- -10.22052 -10.21979 -10.21898 -10.21878 -10.21382 Alpha occ. eigenvalues -- -6.65604 -6.65379 -4.77479 -4.77421 -4.77249 Alpha occ. eigenvalues -- -4.77186 -4.77131 -4.76907 -3.45929 -2.24725 Alpha occ. eigenvalues -- -2.23167 -2.22215 -1.09315 -1.06154 -0.97399 Alpha occ. eigenvalues -- -0.95580 -0.93922 -0.90336 -0.86448 -0.82072 Alpha occ. eigenvalues -- -0.81629 -0.79095 -0.78896 -0.78391 -0.76518 Alpha occ. eigenvalues -- -0.75688 -0.74038 -0.70329 -0.69172 -0.69016 Alpha occ. eigenvalues -- -0.68835 -0.68691 -0.66432 -0.66092 -0.65717 Alpha occ. eigenvalues -- -0.65440 -0.62640 -0.61122 -0.60180 -0.59756 Alpha occ. eigenvalues -- -0.59061 -0.58737 -0.57167 -0.55670 -0.54952 Alpha occ. eigenvalues -- -0.53282 -0.53164 -0.50473 -0.50071 -0.49771 Alpha occ. eigenvalues -- -0.49387 -0.47845 -0.47678 -0.47340 -0.47084 Alpha occ. eigenvalues -- -0.46858 -0.46189 -0.46064 -0.45701 -0.45545 Alpha occ. eigenvalues -- -0.45279 -0.44815 -0.44481 -0.43808 -0.43351 Alpha occ. eigenvalues -- -0.43240 -0.42980 -0.42537 -0.42520 -0.42484 Alpha occ. eigenvalues -- -0.42253 -0.41608 -0.41291 -0.40999 -0.40785 Alpha occ. eigenvalues -- -0.40590 -0.40310 -0.40168 -0.39863 -0.39187 Alpha occ. eigenvalues -- -0.39028 -0.38734 -0.38663 -0.38554 -0.38261 Alpha occ. eigenvalues -- -0.37622 -0.37363 -0.36622 -0.36593 -0.36317 Alpha occ. eigenvalues -- -0.35975 -0.35742 -0.35635 -0.35534 -0.35319 Alpha occ. eigenvalues -- -0.34849 -0.34574 -0.34367 -0.34212 -0.33935 Alpha occ. eigenvalues -- -0.32544 -0.31991 -0.31209 -0.31125 -0.30075 Alpha occ. eigenvalues -- -0.29812 -0.29464 -0.28137 -0.27811 -0.27212 Alpha occ. eigenvalues -- -0.25132 -0.24425 -0.24043 -0.23705 -0.22721 Alpha occ. eigenvalues -- -0.21885 -0.19354 -0.18808 Alpha virt. eigenvalues -- -0.03161 -0.02845 -0.02703 -0.02525 -0.02458 Alpha virt. eigenvalues -- -0.01831 -0.01500 -0.01423 -0.01313 -0.00989 Alpha virt. eigenvalues -- -0.00838 -0.00303 0.00020 0.00199 0.00329 Alpha virt. eigenvalues -- 0.00682 0.00800 0.00992 0.01196 0.01369 Alpha virt. eigenvalues -- 0.01639 0.01864 0.02111 0.02296 0.02582 Alpha virt. eigenvalues -- 0.02828 0.03193 0.03293 0.03375 0.03589 Alpha virt. eigenvalues -- 0.03761 0.04086 0.04297 0.04378 0.04508 Alpha virt. eigenvalues -- 0.04768 0.04813 0.05213 0.05466 0.05724 Alpha virt. eigenvalues -- 0.06174 0.06295 0.06469 0.06746 0.06851 Alpha virt. eigenvalues -- 0.07057 0.07190 0.07401 0.07809 0.07936 Alpha virt. eigenvalues -- 0.08072 0.08337 0.08590 0.08676 0.08772 Alpha virt. eigenvalues -- 0.08987 0.09136 0.09172 0.09483 0.09707 Alpha virt. eigenvalues -- 0.09797 0.10001 0.10346 0.10517 0.10557 Alpha virt. eigenvalues -- 0.10722 0.10887 0.11057 0.11114 0.11370 Alpha virt. eigenvalues -- 0.11469 0.11675 0.11768 0.12038 0.12231 Alpha virt. eigenvalues -- 0.12348 0.12381 0.12792 0.13032 0.13079 Alpha virt. eigenvalues -- 0.13294 0.13434 0.13628 0.13871 0.13981 Alpha virt. eigenvalues -- 0.14110 0.14481 0.14686 0.14747 0.15056 Alpha virt. eigenvalues -- 0.15196 0.15286 0.15404 0.15656 0.15916 Alpha virt. eigenvalues -- 0.16019 0.16080 0.16308 0.16365 0.16598 Alpha virt. eigenvalues -- 0.16712 0.16876 0.17032 0.17296 0.17471 Alpha virt. eigenvalues -- 0.17519 0.17740 0.17842 0.18039 0.18208 Alpha virt. eigenvalues -- 0.18307 0.18501 0.18508 0.18712 0.18857 Alpha virt. eigenvalues -- 0.18919 0.19234 0.19290 0.19331 0.19648 Alpha virt. eigenvalues -- 0.19775 0.19864 0.19944 0.20150 0.20312 Alpha virt. eigenvalues -- 0.20377 0.20663 0.20856 0.20886 0.21234 Alpha virt. eigenvalues -- 0.21383 0.21544 0.21645 0.21784 0.21997 Alpha virt. eigenvalues -- 0.22107 0.22322 0.22359 0.22510 0.22711 Alpha virt. eigenvalues -- 0.22827 0.22998 0.23092 0.23227 0.23370 Alpha virt. eigenvalues -- 0.23441 0.23651 0.23851 0.24086 0.24127 Alpha virt. eigenvalues -- 0.24423 0.24658 0.24809 0.25068 0.25095 Alpha virt. eigenvalues -- 0.25375 0.25488 0.25669 0.25879 0.26206 Alpha virt. eigenvalues -- 0.26416 0.26490 0.26595 0.26879 0.27163 Alpha virt. eigenvalues -- 0.27327 0.27435 0.27739 0.27945 0.28137 Alpha virt. eigenvalues -- 0.28354 0.28548 0.28619 0.28954 0.29201 Alpha virt. eigenvalues -- 0.29464 0.29595 0.29862 0.30173 0.30278 Alpha virt. eigenvalues -- 0.30436 0.30691 0.31032 0.31195 0.31438 Alpha virt. eigenvalues -- 0.31525 0.31774 0.31872 0.31982 0.32417 Alpha virt. eigenvalues -- 0.32476 0.32658 0.33053 0.33146 0.33456 Alpha virt. eigenvalues -- 0.33782 0.34089 0.34184 0.34386 0.34669 Alpha virt. eigenvalues -- 0.35011 0.35077 0.35299 0.35685 0.35916 Alpha virt. eigenvalues -- 0.36271 0.36517 0.36655 0.36972 0.37219 Alpha virt. eigenvalues -- 0.38068 0.38622 0.38801 0.38955 0.39343 Alpha virt. eigenvalues -- 0.39471 0.39854 0.40261 0.40638 0.41131 Alpha virt. eigenvalues -- 0.41607 0.41996 0.42046 0.42245 0.42488 Alpha virt. eigenvalues -- 0.43250 0.43395 0.44137 0.44571 0.44825 Alpha virt. eigenvalues -- 0.44894 0.45294 0.45587 0.45831 0.46024 Alpha virt. eigenvalues -- 0.46253 0.46437 0.46918 0.47239 0.47795 Alpha virt. eigenvalues -- 0.48332 0.48552 0.48963 0.49215 0.49591 Alpha virt. eigenvalues -- 0.49906 0.50355 0.50748 0.51512 0.51883 Alpha virt. eigenvalues -- 0.52000 0.52293 0.52538 0.53018 0.53501 Alpha virt. eigenvalues -- 0.53535 0.53759 0.53989 0.54540 0.54824 Alpha virt. eigenvalues -- 0.55222 0.55301 0.55631 0.55781 0.55927 Alpha virt. eigenvalues -- 0.56384 0.56862 0.57205 0.57480 0.57768 Alpha virt. eigenvalues -- 0.57968 0.58308 0.58515 0.58962 0.59214 Alpha virt. eigenvalues -- 0.59583 0.59664 0.60020 0.60323 0.60522 Alpha virt. eigenvalues -- 0.60779 0.61292 0.61634 0.62180 0.62447 Alpha virt. eigenvalues -- 0.62669 0.62885 0.63124 0.63202 0.63691 Alpha virt. eigenvalues -- 0.63782 0.64431 0.64460 0.64590 0.65180 Alpha virt. eigenvalues -- 0.65384 0.65507 0.65772 0.66069 0.66368 Alpha virt. eigenvalues -- 0.66507 0.66647 0.67176 0.67389 0.67670 Alpha virt. eigenvalues -- 0.67911 0.68152 0.68547 0.68980 0.69047 Alpha virt. eigenvalues -- 0.69090 0.69322 0.69698 0.70146 0.70333 Alpha virt. eigenvalues -- 0.70373 0.70715 0.71320 0.71402 0.71640 Alpha virt. eigenvalues -- 0.71697 0.72245 0.72338 0.72795 0.72930 Alpha virt. eigenvalues -- 0.73302 0.73483 0.73618 0.73964 0.74164 Alpha virt. eigenvalues -- 0.74477 0.74702 0.74934 0.74989 0.75298 Alpha virt. eigenvalues -- 0.75538 0.75585 0.75891 0.76103 0.76555 Alpha virt. eigenvalues -- 0.76824 0.77353 0.77557 0.77624 0.78040 Alpha virt. eigenvalues -- 0.78233 0.78406 0.79041 0.79170 0.79353 Alpha virt. eigenvalues -- 0.79617 0.79650 0.80105 0.80378 0.80576 Alpha virt. eigenvalues -- 0.81179 0.81379 0.81754 0.82082 0.82328 Alpha virt. eigenvalues -- 0.82646 0.82879 0.83025 0.83684 0.83812 Alpha virt. eigenvalues -- 0.84265 0.84798 0.85013 0.85541 0.86269 Alpha virt. eigenvalues -- 0.86620 0.86727 0.87083 0.87575 0.87919 Alpha virt. eigenvalues -- 0.87979 0.88243 0.88552 0.88921 0.89969 Alpha virt. eigenvalues -- 0.90312 0.90807 0.91579 0.91768 0.92122 Alpha virt. eigenvalues -- 0.92666 0.92912 0.93728 0.94525 0.94873 Alpha virt. eigenvalues -- 0.96164 0.96191 0.97050 0.97371 0.97531 Alpha virt. eigenvalues -- 0.98219 0.98478 0.99237 0.99546 0.99704 Alpha virt. eigenvalues -- 1.01334 1.01764 1.01919 1.02426 1.02808 Alpha virt. eigenvalues -- 1.03534 1.04255 1.04550 1.04632 1.05332 Alpha virt. eigenvalues -- 1.05486 1.05681 1.06269 1.06848 1.07385 Alpha virt. eigenvalues -- 1.07421 1.07832 1.08571 1.09615 1.09850 Alpha virt. eigenvalues -- 1.10629 1.10679 1.11723 1.12064 1.12588 Alpha virt. eigenvalues -- 1.13412 1.13724 1.14138 1.14572 1.14951 Alpha virt. eigenvalues -- 1.15567 1.16805 1.17006 1.17693 1.18225 Alpha virt. eigenvalues -- 1.18643 1.18998 1.20646 1.21416 1.21934 Alpha virt. eigenvalues -- 1.22529 1.22923 1.23584 1.24990 1.25413 Alpha virt. eigenvalues -- 1.25867 1.26026 1.27245 1.27819 1.28961 Alpha virt. eigenvalues -- 1.29898 1.30796 1.31050 1.31256 1.31561 Alpha virt. eigenvalues -- 1.32403 1.32958 1.33081 1.34004 1.34191 Alpha virt. eigenvalues -- 1.35758 1.36980 1.37365 1.38237 1.39040 Alpha virt. eigenvalues -- 1.39465 1.40011 1.40419 1.40786 1.42075 Alpha virt. eigenvalues -- 1.42533 1.42838 1.43306 1.44084 1.44788 Alpha virt. eigenvalues -- 1.45016 1.45407 1.45950 1.46195 1.46572 Alpha virt. eigenvalues -- 1.47135 1.47714 1.47938 1.47987 1.48876 Alpha virt. eigenvalues -- 1.49230 1.49791 1.50082 1.50123 1.50558 Alpha virt. eigenvalues -- 1.50700 1.51201 1.51544 1.51861 1.52266 Alpha virt. eigenvalues -- 1.52753 1.53074 1.53377 1.54312 1.54481 Alpha virt. eigenvalues -- 1.54699 1.54943 1.55509 1.55674 1.56093 Alpha virt. eigenvalues -- 1.56320 1.56370 1.57043 1.57524 1.57939 Alpha virt. eigenvalues -- 1.58070 1.58191 1.58821 1.58903 1.59366 Alpha virt. eigenvalues -- 1.59697 1.60159 1.60303 1.60907 1.61325 Alpha virt. eigenvalues -- 1.61918 1.61993 1.62001 1.62605 1.62783 Alpha virt. eigenvalues -- 1.63277 1.63656 1.63959 1.64265 1.64466 Alpha virt. eigenvalues -- 1.64665 1.64947 1.65063 1.65657 1.65970 Alpha virt. eigenvalues -- 1.66269 1.66750 1.66986 1.67263 1.67745 Alpha virt. eigenvalues -- 1.68121 1.68353 1.68560 1.68806 1.69088 Alpha virt. eigenvalues -- 1.69397 1.69505 1.69692 1.70413 1.71009 Alpha virt. eigenvalues -- 1.71130 1.71849 1.72270 1.72499 1.72803 Alpha virt. eigenvalues -- 1.73107 1.73506 1.74227 1.74814 1.75122 Alpha virt. eigenvalues -- 1.75289 1.75524 1.76032 1.76231 1.76533 Alpha virt. eigenvalues -- 1.77145 1.77579 1.77880 1.78698 1.79143 Alpha virt. eigenvalues -- 1.79742 1.79789 1.80269 1.80473 1.80894 Alpha virt. eigenvalues -- 1.81372 1.81552 1.81650 1.82229 1.82463 Alpha virt. eigenvalues -- 1.83014 1.83295 1.83820 1.84417 1.84532 Alpha virt. eigenvalues -- 1.84938 1.84995 1.85577 1.86293 1.86752 Alpha virt. eigenvalues -- 1.86942 1.87962 1.88286 1.88626 1.88814 Alpha virt. eigenvalues -- 1.89554 1.90389 1.90812 1.91146 1.91750 Alpha virt. eigenvalues -- 1.92058 1.92633 1.92848 1.93378 1.94037 Alpha virt. eigenvalues -- 1.94230 1.94707 1.95247 1.95602 1.95902 Alpha virt. eigenvalues -- 1.96351 1.96750 1.96933 1.97294 1.97821 Alpha virt. eigenvalues -- 1.98298 1.99293 1.99575 2.00360 2.00655 Alpha virt. eigenvalues -- 2.01252 2.01826 2.02376 2.02946 2.03659 Alpha virt. eigenvalues -- 2.03990 2.04548 2.04754 2.05490 2.06009 Alpha virt. eigenvalues -- 2.06987 2.07269 2.07455 2.08509 2.09050 Alpha virt. eigenvalues -- 2.09538 2.09931 2.10247 2.11187 2.11568 Alpha virt. eigenvalues -- 2.11946 2.12247 2.12667 2.13466 2.13987 Alpha virt. eigenvalues -- 2.14155 2.15027 2.15767 2.16069 2.17346 Alpha virt. eigenvalues -- 2.17629 2.18225 2.18653 2.18966 2.20331 Alpha virt. eigenvalues -- 2.20533 2.21116 2.21337 2.21893 2.22483 Alpha virt. eigenvalues -- 2.23528 2.24030 2.24431 2.25378 2.25895 Alpha virt. eigenvalues -- 2.26409 2.27509 2.27898 2.28282 2.29029 Alpha virt. eigenvalues -- 2.30187 2.30527 2.31040 2.31895 2.32742 Alpha virt. eigenvalues -- 2.33367 2.33569 2.33765 2.34265 2.35578 Alpha virt. eigenvalues -- 2.35790 2.35942 2.36379 2.37494 2.38012 Alpha virt. eigenvalues -- 2.38687 2.39398 2.39523 2.39925 2.40311 Alpha virt. eigenvalues -- 2.41111 2.41826 2.42352 2.42677 2.43111 Alpha virt. eigenvalues -- 2.44884 2.45306 2.45764 2.46268 2.46748 Alpha virt. eigenvalues -- 2.47102 2.47387 2.47671 2.48255 2.48685 Alpha virt. eigenvalues -- 2.48719 2.49015 2.49696 2.49950 2.50258 Alpha virt. eigenvalues -- 2.50714 2.50895 2.51113 2.51324 2.51640 Alpha virt. eigenvalues -- 2.52294 2.52454 2.52749 2.53054 2.53626 Alpha virt. eigenvalues -- 2.54029 2.54172 2.55264 2.55658 2.56239 Alpha virt. eigenvalues -- 2.56620 2.56972 2.57541 2.58270 2.58905 Alpha virt. eigenvalues -- 2.59038 2.59824 2.61103 2.61512 2.62278 Alpha virt. eigenvalues -- 2.62356 2.62584 2.63253 2.63416 2.63773 Alpha virt. eigenvalues -- 2.64079 2.65204 2.65322 2.65705 2.65902 Alpha virt. eigenvalues -- 2.66692 2.66867 2.67522 2.67622 2.67957 Alpha virt. eigenvalues -- 2.68086 2.68509 2.68896 2.69234 2.69959 Alpha virt. eigenvalues -- 2.70093 2.70557 2.71101 2.71643 2.72207 Alpha virt. eigenvalues -- 2.72582 2.72701 2.72931 2.73431 2.74415 Alpha virt. eigenvalues -- 2.74647 2.74943 2.75715 2.75752 2.76119 Alpha virt. eigenvalues -- 2.76898 2.77237 2.77614 2.78887 2.79094 Alpha virt. eigenvalues -- 2.79322 2.80006 2.80583 2.81103 2.81812 Alpha virt. eigenvalues -- 2.82402 2.82739 2.83042 2.84213 2.84305 Alpha virt. eigenvalues -- 2.85426 2.86108 2.86396 2.87613 2.87843 Alpha virt. eigenvalues -- 2.88041 2.88313 2.89090 2.89541 2.90750 Alpha virt. eigenvalues -- 2.91188 2.91903 2.92117 2.92947 2.93598 Alpha virt. eigenvalues -- 2.93902 2.94612 2.94764 2.95883 2.96631 Alpha virt. eigenvalues -- 2.96912 2.97101 2.97976 2.98958 2.99478 Alpha virt. eigenvalues -- 3.00106 3.00936 3.01158 3.01976 3.02648 Alpha virt. eigenvalues -- 3.03141 3.04933 3.05197 3.06109 3.07021 Alpha virt. eigenvalues -- 3.08176 3.10661 3.10742 3.11782 3.12139 Alpha virt. eigenvalues -- 3.13660 3.15810 3.17593 3.18384 3.18555 Alpha virt. eigenvalues -- 3.19962 3.20943 3.21810 3.24220 3.25136 Alpha virt. eigenvalues -- 3.27106 3.28064 3.28789 3.29954 3.30448 Alpha virt. eigenvalues -- 3.30987 3.32216 3.33017 3.34731 3.35991 Alpha virt. eigenvalues -- 3.36161 3.37858 3.39089 3.39403 3.40723 Alpha virt. eigenvalues -- 3.42049 3.43665 3.44628 3.47068 3.47775 Alpha virt. eigenvalues -- 3.49041 3.49393 3.50377 3.50552 3.52352 Alpha virt. eigenvalues -- 3.52652 3.55256 3.58775 3.60842 3.63242 Alpha virt. eigenvalues -- 3.64609 3.66397 3.67272 3.68865 3.69569 Alpha virt. eigenvalues -- 3.70419 3.71436 3.71816 3.72570 3.72970 Alpha virt. eigenvalues -- 3.73280 3.73880 3.74168 3.74395 3.74795 Alpha virt. eigenvalues -- 3.75373 3.76659 3.76979 3.77229 3.77588 Alpha virt. eigenvalues -- 3.78007 3.78258 3.78608 3.78805 3.78876 Alpha virt. eigenvalues -- 3.79347 3.79495 3.79727 3.80424 3.82317 Alpha virt. eigenvalues -- 3.88460 3.91360 3.92805 3.97917 4.02924 Alpha virt. eigenvalues -- 4.03542 4.03945 4.04762 4.05426 4.05735 Alpha virt. eigenvalues -- 4.09409 4.11088 4.12040 4.12363 4.12856 Alpha virt. eigenvalues -- 4.15456 4.16963 4.24118 4.24990 4.25244 Alpha virt. eigenvalues -- 4.26597 4.27404 4.33363 4.37780 4.43432 Alpha virt. eigenvalues -- 4.56768 4.78151 4.82405 4.85360 4.86024 Alpha virt. eigenvalues -- 4.89016 4.90447 5.06908 5.19973 5.21104 Alpha virt. eigenvalues -- 5.25819 5.26941 5.40882 5.54305 5.82785 Alpha virt. eigenvalues -- 5.86976 5.89203 6.03106 6.03855 6.04285 Alpha virt. eigenvalues -- 6.04779 6.06959 6.16318 6.18250 7.42177 Alpha virt. eigenvalues -- 7.44655 14.36467 14.39733 14.41494 14.42794 Alpha virt. eigenvalues -- 14.44943 14.48482 23.63783 23.82729 23.84104 Alpha virt. eigenvalues -- 23.84131 23.86963 23.87740 23.88803 23.92665 Alpha virt. eigenvalues -- 23.93385 23.93751 23.94355 23.94406 23.95167 Alpha virt. eigenvalues -- 23.95299 23.96462 23.96816 23.97358 23.97799 Alpha virt. eigenvalues -- 23.98175 23.99045 23.99409 24.00129 24.01811 Alpha virt. eigenvalues -- 24.02593 24.04871 24.07709 24.17269 35.57502 Alpha virt. eigenvalues -- 35.61888 35.64862 49.98500 49.99887 50.09861 Alpha virt. eigenvalues -- 85.56515 94.94286 94.96031 95.12907 163.59361 Alpha virt. eigenvalues -- 163.61851 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -2.062245 2 H 0.111370 3 P 0.546935 4 P 1.131337 5 O -0.197843 6 O 0.071336 7 N 0.080087 8 H 0.116213 9 N -0.149660 10 C -0.211329 11 C -0.402625 12 H 0.102528 13 H 0.205398 14 C -0.329181 15 H 0.172574 16 H 0.168723 17 C -0.513958 18 H 0.162811 19 H 0.202716 20 C -0.341170 21 H 0.212945 22 H 0.202823 23 C -0.511373 24 H 0.191260 25 C -0.294648 26 H 0.165225 27 H 0.150810 28 H 0.150046 29 C -0.249731 30 H 0.170845 31 H 0.140392 32 H 0.161787 33 C -0.476491 34 H 0.129802 35 C 0.022280 36 H 0.138867 37 H 0.136555 38 H 0.169059 39 C -0.155463 40 H 0.165013 41 H 0.137162 42 H 0.172966 43 C -0.467730 44 H 0.180943 45 C -0.238132 46 H 0.137769 47 H 0.142768 48 H 0.163385 49 C -0.339315 50 H 0.161617 51 H 0.134865 52 H 0.172976 53 C -0.507136 54 H 0.171976 55 C -0.284282 56 H 0.164443 57 H 0.166771 58 H 0.174815 59 C -0.327179 60 H 0.164632 61 H 0.148912 62 H 0.157302 63 C -0.383824 64 H 0.016973 65 H -0.016727 66 O -0.339850 67 N 0.063728 68 C 0.120630 69 H 0.160375 70 C -0.560249 71 C 0.045546 72 H 0.193929 73 C -0.478137 74 H 0.193235 75 C -0.241866 76 H 0.190268 77 C -0.253189 78 H 0.192738 79 C 0.223233 80 H 0.171201 81 H 0.355590 82 C -0.156965 83 H 0.142068 84 H 0.135423 85 H 0.154381 86 C -0.289971 87 H 0.140482 88 H 0.171124 89 H 0.176302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.950875 3 P 0.546935 4 P 1.131337 5 O -0.197843 6 O 0.071336 7 N 0.196300 9 N -0.149660 10 C -0.211329 11 C -0.094698 14 C 0.012116 17 C -0.148432 20 C 0.074599 23 C -0.320113 25 C 0.171434 29 C 0.223292 33 C -0.346689 35 C 0.466761 39 C 0.319679 43 C -0.286787 45 C 0.205789 49 C 0.130143 53 C -0.335159 55 C 0.221748 59 C 0.143667 63 C -0.383578 66 O -0.339850 67 N 0.419318 68 C 0.281005 70 C -0.560249 71 C 0.239475 73 C -0.284902 75 C -0.051597 77 C -0.060451 79 C 0.394434 82 C 0.274906 86 C 0.197938 Electronic spatial extent (au): = 18002.3521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3360 Y= 1.3211 Z= 4.0754 Tot= 4.4877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.2868 YY= -244.8169 ZZ= -255.4747 XY= 15.0649 XZ= -11.7941 YZ= 14.8550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9060 YY= -2.6241 ZZ= -13.2819 XY= 15.0649 XZ= -11.7941 YZ= 14.8550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.5036 YYY= 24.1587 ZZZ= 44.9676 XYY= -6.7215 XXY= -5.2423 XXZ= 14.5474 XZZ= 22.6860 YZZ= 7.9740 YYZ= -21.5766 XYZ= 17.9273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13638.0568 YYYY= -6668.2601 ZZZZ= -3996.4525 XXXY= 233.3896 XXXZ= -200.5568 YYYX= 18.1164 YYYZ= 53.1243 ZZZX= -61.1439 ZZZY= 86.5605 XXYY= -3526.8114 XXZZ= -2944.4041 YYZZ= -1843.5174 XXYZ= 113.6128 YYXZ= -33.5335 ZZXY= 40.2028 N-N= 5.619132194797D+03 E-N=-1.652632397422D+04 KE= 2.196217595696D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 19 14:02:26 2017, MaxMem= 2097152000 cpu: 17.7 (Enter /global/apps/gaussian/09.d01/l9999.exe) 1\1\GINC-C13-8\SP\RM06\GenECP\C27H53Fe1N3O3P2\LLUISAS\19-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,-1.228056,0.552967,-0.160518\H,0,-2.082346,1.700121, 0.357599\P,0,0.494626,1.955099,-0.130294\P,0,-3.031374,-0.662361,0.319 314\O,0,-2.061418,1.208349,-2.840129\O,0,0.220311,-0.834683,-0.565805\ N,0,-0.660746,0.112584,1.804331\H,0,-0.050281,-0.681142,1.564956\N,0,1 .193335,-2.887294,-1.083033\C,0,-1.714075,0.932066,-1.754581\C,0,1.244 604,1.637335,1.536129\H,0,2.001325,0.855917,1.382251\H,0,1.755765,2.51 7781,1.948079\C,0,0.16172,1.138012,2.470561\H,0,0.59948,0.728714,3.397 267\H,0,-0.512378,1.956264,2.76098\C,0,-1.720153,-0.360792,2.712377\H, 0,-2.278785,0.524094,3.045622\H,0,-1.271299,-0.82198,3.606752\C,0,-2.6 3779,-1.336593,2.003289\H,0,-3.537351,-1.540406,2.599306\H,0,-2.123906 ,-2.297106,1.847953\C,0,0.248652,3.80046,-0.176998\H,0,1.258557,4.2401 98,-0.168247\C,0,-0.503911,4.309827,1.046591\H,0,-0.643363,5.396688,0. 967573\H,0,0.031198,4.117186,1.98454\H,0,-1.501202,3.853952,1.119966\C ,0,-0.473869,4.219133,-1.451482\H,0,-1.492979,3.80893,-1.470125\H,0,0. 037961,3.885431,-2.362165\H,0,-0.555191,5.313508,-1.498398\C,0,1.93572 5,1.581494,-1.25224\H,0,2.233199,0.593061,-0.868745\C,0,1.535068,1.389 562,-2.708114\H,0,1.176741,2.319191,-3.170887\H,0,0.750761,0.629282,-2 .801416\H,0,2.406746,1.055573,-3.290055\C,0,3.103064,2.549506,-1.11169 6\H,0,3.985016,2.147582,-1.630641\H,0,3.390621,2.723391,-0.065906\H,0, 2.877837,3.524807,-1.566276\C,0,-4.65618,0.235232,0.551893\H,0,-5.4040 96,-0.551777,0.733427\C,0,-4.655982,1.16602,1.758477\H,0,-3.880888,1.9 39756,1.667577\H,0,-4.504214,0.634017,2.705319\H,0,-5.626146,1.677076, 1.825665\C,0,-5.040454,1.007652,-0.70439\H,0,-6.03016,1.466838,-0.5759 97\H,0,-5.084414,0.375749,-1.59938\H,0,-4.321887,1.815702,-0.898697\C, 0,-3.491328,-2.226968,-0.604111\H,0,-2.610261,-2.859305,-0.412819\C,0, -4.719418,-2.948778,-0.062204\H,0,-5.645627,-2.414253,-0.313037\H,0,-4 .690798,-3.08795,1.025987\H,0,-4.793507,-3.94601,-0.517413\C,0,-3.6009 51,-2.030852,-2.111406\H,0,-3.665637,-3.007901,-2.610119\H,0,-2.735484 ,-1.501923,-2.526883\H,0,-4.504188,-1.469973,-2.386252\C,0,-0.046456,- 2.136264,-0.776977\H,0,-0.7583,-2.314159,-1.633431\H,0,-0.489097,-2.66 0454,0.108714\O,0,1.230091,-2.209412,2.644345\N,0,2.81867,-1.688381,1. 099816\C,0,2.343438,-1.774604,2.359396\H,0,3.048543,-1.426716,3.139198 \C,0,4.033976,-1.094667,0.719252\C,0,4.640466,-0.075097,1.463267\H,0,4 .176047,0.297472,2.374218\C,0,5.834975,0.489431,1.02114\H,0,6.297763,1 .279237,1.609579\C,0,6.422216,0.073034,-0.171714\H,0,7.347797,0.527837 ,-0.517014\C,0,5.804729,-0.927113,-0.922864\H,0,6.248664,-1.26236,-1.8 57971\C,0,4.624624,-1.513304,-0.47884\H,0,4.148204,-2.307515,-1.05173\ H,0,2.219845,-2.085422,0.342632\C,0,1.705608,-2.493057,-2.38368\H,0,0. 977193,-2.709584,-3.192656\H,0,1.911064,-1.41694,-2.390176\H,0,2.63321 1,-3.034149,-2.611843\C,0,0.955498,-4.316618,-1.035269\H,0,0.17164,-4. 637987,-1.751902\H,0,1.875838,-4.861381,-1.279892\H,0,0.63998,-4.61394 ,-0.026826\\Version=EM64L-G09RevD.01\State=1-A\HF=-2256.3478653\RMSD=6 .493e-09\Dipole=0.5256066,0.5197671,1.6034042\Quadrupole=11.825696,-1. 9509269,-9.8747691,11.2003714,-8.7685978,11.0443612\PG=C01 [X(C27H53Fe 1N3O3P2)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 15 hours 51 minutes 5.0 seconds. File lengths (MBytes): RWF= 1213 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 19 14:02:26 2017.