Entering Gaussian System, Link 0=g09 Initial command: /cluster/software/VERSIONS/gaussian-g09d01/l1.exe "/work/jobs/19928208.d/Gau-32029.inp" -scrdir="/work/jobs/19928208.d/" Entering Link 1 = /cluster/software/VERSIONS/gaussian-g09d01/l1.exe PID= 32030. 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: ES64L-G09RevD.01 24-Apr-2013 31-Jan-2018 ****************************************** %chk=/usit/abel/u1/lluisas/Hydrogenation/Amide/H-iPr-12-Int54-TS-tz.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=48GB ---------------------------------------------------------------------- #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 Jan 31 16:25:17 2018, MaxMem= 6442450944 cpu: 2.5 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -0.14482 -0.28971 -0.07642 H -0.35801 -1.75342 -0.00305 P -2.34086 -0.11089 0.14629 P 2.01657 -0.77496 0.11803 O -0.20861 -0.54697 -2.95499 O 0.05617 2.39845 1.82526 N -0.10699 -0.07646 1.92166 H -0.01042 1.12939 1.96547 N 1.41967 3.09128 0.02077 C -0.17968 -0.41889 -1.7903 C -2.5538 0.15289 1.96508 H -2.59632 1.23858 2.12643 H -3.48694 -0.28062 2.34777 C -1.33436 -0.42478 2.65593 H -1.26884 -0.0451 3.69097 H -1.40923 -1.52301 2.72613 C 1.04383 -0.61978 2.65987 H 0.88431 -1.6963 2.83343 H 1.10167 -0.14434 3.655 C 2.33081 -0.38938 1.89649 H 3.16764 -0.96017 2.31984 H 2.60031 0.67688 1.92639 C -3.41106 -1.58404 -0.24515 H -4.44458 -1.25813 -0.04962 C -3.10448 -2.76554 0.6675 H -3.76178 -3.6072 0.41031 H -3.26625 -2.53729 1.72775 H -2.06692 -3.10718 0.54416 C -3.28029 -1.99814 -1.70527 H -2.26331 -2.35458 -1.92018 H -3.50582 -1.184 -2.40444 H -3.9717 -2.82294 -1.92413 C -3.20998 1.38343 -0.56376 H -2.7865 2.19007 0.05789 C -2.8409 1.68408 -2.01003 H -3.22358 0.92375 -2.7034 H -1.75579 1.7525 -2.15239 H -3.27784 2.64611 -2.31068 C -4.7206 1.36835 -0.36519 H -5.14043 2.35049 -0.62052 H -5.0083 1.14559 0.67036 H -5.20423 0.63027 -1.01953 C 2.51661 -2.55518 -0.13674 H 3.61853 -2.55936 -0.14152 C 2.0379 -3.45646 0.9956 H 0.94202 -3.43349 1.08729 H 2.47086 -3.18625 1.96572 H 2.3264 -4.49529 0.78535 C 2.00681 -3.08681 -1.47277 H 2.38235 -4.10598 -1.63586 H 2.31871 -2.47793 -2.32874 H 0.90866 -3.13091 -1.47831 C 3.33277 0.24236 -0.72542 H 3.00768 1.26376 -0.46436 C 4.73473 0.01977 -0.16847 H 5.10523 -0.99115 -0.38698 H 4.7937 0.17811 0.91453 H 5.434 0.72514 -0.63833 C 3.33371 0.1036 -2.24289 H 3.96075 0.88881 -2.68717 H 2.33286 0.19323 -2.6813 H 3.75638 -0.86054 -2.55766 C 0.14321 2.55297 0.5084 H -0.69225 3.1733 0.07806 H 0.03607 1.5542 -0.08116 C 1.3904 3.22292 -1.42165 H 0.62359 3.94837 -1.76591 H 2.36595 3.5639 -1.79103 H 1.16895 2.25321 -1.88904 C 1.69067 4.37547 0.64076 H 2.66368 4.75345 0.30301 H 0.91997 5.13266 0.38168 H 1.71134 4.26689 1.7289 NAtoms= 73 NQM= 73 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 12 1 1 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 0 1 1 0 1 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= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 71 72 73 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Jan 31 16:25:17 2018, MaxMem= 6442450944 cpu: 2.3 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l202.exe) Stoichiometry C20H46FeN2O2P2 Framework group C1[X(C20H46FeN2O2P2)] Deg. of freedom 213 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 -0.144818 -0.289712 -0.076423 2 1 0 -0.358008 -1.753418 -0.003050 3 15 0 -2.340857 -0.110886 0.146294 4 15 0 2.016568 -0.774956 0.118034 5 8 0 -0.208608 -0.546967 -2.954994 6 8 0 0.056174 2.398445 1.825255 7 7 0 -0.106985 -0.076457 1.921659 8 1 0 -0.010424 1.129387 1.965466 9 7 0 1.419670 3.091284 0.020774 10 6 0 -0.179684 -0.418888 -1.790297 11 6 0 -2.553802 0.152894 1.965078 12 1 0 -2.596317 1.238581 2.126430 13 1 0 -3.486940 -0.280624 2.347772 14 6 0 -1.334355 -0.424781 2.655929 15 1 0 -1.268842 -0.045104 3.690971 16 1 0 -1.409228 -1.523007 2.726127 17 6 0 1.043833 -0.619777 2.659866 18 1 0 0.884306 -1.696303 2.833429 19 1 0 1.101671 -0.144344 3.654998 20 6 0 2.330806 -0.389382 1.896485 21 1 0 3.167636 -0.960167 2.319842 22 1 0 2.600309 0.676883 1.926389 23 6 0 -3.411059 -1.584039 -0.245150 24 1 0 -4.444577 -1.258130 -0.049619 25 6 0 -3.104478 -2.765541 0.667495 26 1 0 -3.761775 -3.607204 0.410307 27 1 0 -3.266248 -2.537289 1.727753 28 1 0 -2.066923 -3.107179 0.544159 29 6 0 -3.280285 -1.998137 -1.705268 30 1 0 -2.263311 -2.354577 -1.920178 31 1 0 -3.505819 -1.183996 -2.404438 32 1 0 -3.971700 -2.822938 -1.924131 33 6 0 -3.209981 1.383426 -0.563758 34 1 0 -2.786495 2.190072 0.057886 35 6 0 -2.840901 1.684084 -2.010034 36 1 0 -3.223583 0.923753 -2.703403 37 1 0 -1.755790 1.752503 -2.152388 38 1 0 -3.277839 2.646108 -2.310681 39 6 0 -4.720595 1.368350 -0.365185 40 1 0 -5.140433 2.350488 -0.620520 41 1 0 -5.008300 1.145588 0.670357 42 1 0 -5.204235 0.630265 -1.019530 43 6 0 2.516605 -2.555183 -0.136740 44 1 0 3.618533 -2.559357 -0.141519 45 6 0 2.037898 -3.456462 0.995601 46 1 0 0.942020 -3.433493 1.087285 47 1 0 2.470860 -3.186246 1.965719 48 1 0 2.326396 -4.495289 0.785347 49 6 0 2.006808 -3.086812 -1.472768 50 1 0 2.382352 -4.105976 -1.635863 51 1 0 2.318714 -2.477926 -2.328738 52 1 0 0.908656 -3.130909 -1.478309 53 6 0 3.332767 0.242355 -0.725423 54 1 0 3.007678 1.263761 -0.464356 55 6 0 4.734732 0.019768 -0.168473 56 1 0 5.105231 -0.991150 -0.386983 57 1 0 4.793699 0.178107 0.914531 58 1 0 5.434001 0.725137 -0.638325 59 6 0 3.333706 0.103597 -2.242886 60 1 0 3.960754 0.888813 -2.687167 61 1 0 2.332862 0.193233 -2.681295 62 1 0 3.756379 -0.860542 -2.557658 63 6 0 0.143207 2.552972 0.508395 64 1 0 -0.692253 3.173297 0.078059 65 1 0 0.036067 1.554199 -0.081164 66 6 0 1.390396 3.222921 -1.421650 67 1 0 0.623587 3.948366 -1.765910 68 1 0 2.365950 3.563902 -1.791030 69 1 0 1.168945 2.253205 -1.889042 70 6 0 1.690668 4.375474 0.640755 71 1 0 2.663682 4.753452 0.303014 72 1 0 0.919967 5.132656 0.381682 73 1 0 1.711337 4.266887 1.728897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2024273 0.1448170 0.1224423 Leave Link 202 at Wed Jan 31 16:25:17 2018, MaxMem= 6442450944 cpu: 0.1 (Enter /cluster/software/VERSIONS/gaussian-g09d01/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 66 70 Centers: 2 8 12 13 15 16 18 19 21 22 Centers: 24 26 27 28 30 31 32 34 36 37 Centers: 38 40 41 42 44 46 47 48 50 51 Centers: 52 54 56 57 58 60 61 62 64 65 Centers: 67 68 69 71 72 73 5 6 3 4 Centers: 7 9 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 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 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 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 938 symmetry adapted cartesian basis functions of A symmetry. There are 906 symmetry adapted basis functions of A symmetry. 906 basis functions, 1392 primitive gaussians, 938 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3868.9375094454 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= 73 NActive= 73 NUniq= 73 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= 73. 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 = 73 GePol: Total number of spheres = 73 GePol: Number of exposed spheres = 72 ( 98.63%) GePol: Number of points = 4617 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20173 GePol: Number of points with low weight = 363 GePol: Fraction of low-weight points (<1% of avg) = 7.86% GePol: Cavity surface area = 488.062 Ang**2 GePol: Cavity volume = 509.334 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0081056385 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 3868.9294038069 Hartrees. Leave Link 301 at Wed Jan 31 16:25:18 2018, MaxMem= 6442450944 cpu: 3.4 (Enter /cluster/software/VERSIONS/gaussian-g09d01/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= 67896 NPrTT= 213501 LenC2= 59549 LenP2D= 125034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 906 RedAO= T EigKep= 1.83D-06 NBF= 906 NBsUse= 905 1.00D-06 EigRej= 6.87D-07 NBFU= 905 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= 919 920 920 920 920 MxSgAt= 73 MxSgA2= 73. Leave Link 302 at Wed Jan 31 16:25:21 2018, MaxMem= 6442450944 cpu: 52.1 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jan 31 16:25:21 2018, MaxMem= 6442450944 cpu: 3.2 (Enter /cluster/software/VERSIONS/gaussian-g09d01/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= -1855.35366440363 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Jan 31 16:25:33 2018, MaxMem= 6442450944 cpu: 185.8 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2680138 IEndB= 2680138 NGot= 6442450944 MDV= 6440668229 LenX= 6440668229 LenY= 6439787447 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= 890000000 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= 63950067. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 2823 248. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 861. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-10 for 2906 2311. Iteration 2 A*A^-1 deviation from unit magnitude is 1.34D-14 for 540. Iteration 2 A*A^-1 deviation from orthogonality is 1.46D-14 for 2312 861. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 265. Iteration 2 A^-1*A deviation from orthogonality is 1.31D-15 for 4616 613. E= -1854.61155399723 DIIS: error= 2.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1854.61155399723 IErMin= 1 ErrMin= 2.22D-02 ErrMax= 2.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D+00 BMatP= 1.00D+00 IDIUse=3 WtCom= 7.78D-01 WtEn= 2.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 GapD= 0.175 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.22D-02 MaxDP=1.43D+01 OVMax= 2.17D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.69D-03 CP: 8.53D-01 E= -1854.94547202838 Delta-E= -0.333918031152 Rises=F Damp=T DIIS: error= 1.52D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1854.94547202838 IErMin= 2 ErrMin= 1.52D-02 ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-01 BMatP= 1.00D+00 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: -0.867D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.735D+00 0.173D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.91D-02 MaxDP=1.06D+01 DE=-3.34D-01 OVMax= 1.53D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.96D-03 CP: 4.32D-01 2.39D+00 E= -1855.50223273445 Delta-E= -0.556760706064 Rises=F Damp=F DIIS: error= 6.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1855.50223273445 IErMin= 3 ErrMin= 6.23D-03 ErrMax= 6.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 2.62D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.23D-02 Coeff-Com: -0.325D+00 0.710D+00 0.616D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.305D+00 0.665D+00 0.640D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.82D-03 MaxDP=2.27D+00 DE=-5.57D-01 OVMax= 6.72D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-03 CP: 5.21D-01 2.02D+00 7.32D-01 E= -1855.48035278112 Delta-E= 0.021879953320 Rises=F Damp=F DIIS: error= 9.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1855.50223273445 IErMin= 3 ErrMin= 6.23D-03 ErrMax= 9.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-02 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.17D-02 WtEn= 9.08D-01 Coeff-Com: -0.210D+00 0.473D+00 0.526D+00 0.211D+00 Coeff-En: 0.000D+00 0.000D+00 0.629D+00 0.371D+00 Coeff: -0.193D-01 0.434D-01 0.620D+00 0.356D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.28D-03 MaxDP=1.61D+00 DE= 2.19D-02 OVMax= 1.02D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-03 CP: 4.62D-01 2.20D+00 7.33D-01 5.95D-01 E= -1855.42799585032 Delta-E= 0.052356930808 Rises=F Damp=F DIIS: error= 1.76D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1855.50223273445 IErMin= 3 ErrMin= 6.23D-03 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-01 BMatP= 2.92D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 7 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.415D+00 0.184D+00 Coeff: 0.000D+00 0.000D+00 0.401D+00 0.415D+00 0.184D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.88D-03 MaxDP=5.48D-01 DE= 5.24D-02 OVMax= 6.30D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.56D-04 CP: 4.83D-01 2.02D+00 7.20D-01 7.11D-01 5.25D-01 E= -1855.52493282758 Delta-E= -0.096936977258 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1855.52493282758 IErMin= 6 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-03 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: -0.647D-02 0.120D-01 0.122D+00 0.191D+00 0.806D-02 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.940D-01 0.000D+00 0.906D+00 Coeff: -0.632D-02 0.117D-01 0.119D+00 0.188D+00 0.787D-02 0.679D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.64D-04 MaxDP=1.57D-01 DE=-9.69D-02 OVMax= 8.55D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 4.76D-01 2.06D+00 7.38D-01 6.99D-01 4.62D-01 CP: 9.39D-01 E= -1855.52690420459 Delta-E= -0.001971377013 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1855.52690420459 IErMin= 7 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.99D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.828D-03-0.502D-03 0.287D-01 0.650D-01-0.109D-01 0.342D+00 Coeff-Com: 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.827D-03-0.501D-03 0.286D-01 0.649D-01-0.109D-01 0.342D+00 Coeff: 0.577D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=3.36D-02 DE=-1.97D-03 OVMax= 1.26D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.12D-05 CP: 4.77D-01 2.05D+00 7.38D-01 7.11D-01 4.59D-01 CP: 9.39D-01 8.89D-01 E= -1855.52693662849 Delta-E= -0.000032423901 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1855.52693662849 IErMin= 8 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.288D-03-0.445D-03-0.292D-02 0.838D-02-0.949D-02 0.800D-01 Coeff-Com: 0.285D+00 0.640D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.973D-01 0.903D+00 Coeff: -0.288D-03-0.444D-03-0.292D-02 0.837D-02-0.948D-02 0.799D-01 Coeff: 0.285D+00 0.640D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=2.00D-02 DE=-3.24D-05 OVMax= 8.53D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.34D-01 8.97D-01 1.03D+00 E= -1855.52694493747 Delta-E= -0.000008308985 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1855.52694493747 IErMin= 9 ErrMin= 5.26D-05 ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-04-0.188D-03-0.526D-02-0.334D-02-0.355D-02 0.436D-02 Coeff-Com: 0.943D-01 0.366D+00 0.548D+00 Coeff: -0.465D-04-0.188D-03-0.526D-02-0.334D-02-0.355D-02 0.436D-02 Coeff: 0.943D-01 0.366D+00 0.548D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=3.16D-03 DE=-8.31D-06 OVMax= 2.53D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.29D-06 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.36D-01 9.25D-01 1.07D+00 9.06D-01 E= -1855.52694582658 Delta-E= -0.000000889106 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1855.52694582658 IErMin=10 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.186D-03-0.253D-02-0.348D-02 0.426D-04-0.111D-01 Coeff-Com: 0.595D-02 0.962D-01 0.308D+00 0.607D+00 Coeff: 0.101D-03-0.186D-03-0.253D-02-0.348D-02 0.426D-04-0.111D-01 Coeff: 0.595D-02 0.962D-01 0.308D+00 0.607D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=9.65D-04 DE=-8.89D-07 OVMax= 1.05D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.53D-01 CP: 9.37D-01 9.36D-01 1.10D+00 9.49D-01 1.05D+00 E= -1855.52694600050 Delta-E= -0.000000173919 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1855.52694600050 IErMin=11 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-04-0.991D-04-0.731D-03-0.153D-02 0.605D-03-0.679D-02 Coeff-Com: -0.985D-02-0.466D-03 0.891D-01 0.313D+00 0.617D+00 Coeff: 0.734D-04-0.991D-04-0.731D-03-0.153D-02 0.605D-03-0.679D-02 Coeff: -0.985D-02-0.466D-03 0.891D-01 0.313D+00 0.617D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.88D-04 DE=-1.74D-07 OVMax= 3.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.84D-07 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.53D-01 CP: 9.38D-01 9.37D-01 1.10D+00 9.80D-01 1.02D+00 CP: 1.02D+00 E= -1855.52694601848 Delta-E= -0.000000017984 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1855.52694601848 IErMin=12 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04-0.185D-04-0.172D-04-0.251D-03 0.284D-03-0.171D-02 Coeff-Com: -0.574D-02-0.148D-01-0.220D-02 0.605D-01 0.291D+00 0.673D+00 Coeff: 0.188D-04-0.185D-04-0.172D-04-0.251D-03 0.284D-03-0.171D-02 Coeff: -0.574D-02-0.148D-01-0.220D-02 0.605D-01 0.291D+00 0.673D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=4.77D-04 DE=-1.80D-08 OVMax= 2.09D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.87D-01 1.03D+00 CP: 1.07D+00 1.18D+00 E= -1855.52694602059 Delta-E= -0.000000002106 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1855.52694602059 IErMin=13 ErrMin= 5.96D-07 ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-06 0.473D-05 0.672D-04 0.420D-04 0.627D-04-0.426D-04 Coeff-Com: -0.158D-02-0.669D-02-0.107D-01-0.746D-02 0.581D-01 0.309D+00 Coeff-Com: 0.659D+00 Coeff: -0.747D-06 0.473D-05 0.672D-04 0.420D-04 0.627D-04-0.426D-04 Coeff: -0.158D-02-0.669D-02-0.107D-01-0.746D-02 0.581D-01 0.309D+00 Coeff: 0.659D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.55D-05 DE=-2.11D-09 OVMax= 5.56D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.90D-01 1.04D+00 CP: 1.12D+00 1.22D+00 8.62D-01 E= -1855.52694602048 Delta-E= 0.000000000110 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1855.52694602059 IErMin=14 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-05 0.764D-05 0.297D-04 0.609D-04-0.247D-04 0.304D-03 Coeff-Com: 0.333D-03-0.415D-03-0.445D-02-0.138D-01-0.177D-01 0.545D-01 Coeff-Com: 0.366D+00 0.615D+00 Coeff: -0.509D-05 0.764D-05 0.297D-04 0.609D-04-0.247D-04 0.304D-03 Coeff: 0.333D-03-0.415D-03-0.445D-02-0.138D-01-0.177D-01 0.545D-01 Coeff: 0.366D+00 0.615D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=5.00D-05 DE= 1.10D-10 OVMax= 3.01D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.89D-01 1.04D+00 CP: 1.12D+00 1.25D+00 9.17D-01 1.02D+00 E= -1855.52694602067 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1855.52694602067 IErMin=15 ErrMin= 9.40D-08 ErrMax= 9.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-12 BMatP= 5.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05 0.374D-05 0.893D-05 0.268D-04-0.198D-04 0.163D-03 Coeff-Com: 0.327D-03 0.483D-03-0.128D-02-0.702D-02-0.162D-01-0.614D-02 Coeff-Com: 0.116D+00 0.329D+00 0.584D+00 Coeff: -0.275D-05 0.374D-05 0.893D-05 0.268D-04-0.198D-04 0.163D-03 Coeff: 0.327D-03 0.483D-03-0.128D-02-0.702D-02-0.162D-01-0.614D-02 Coeff: 0.116D+00 0.329D+00 0.584D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=2.61D-06 DE=-1.90D-10 OVMax= 6.87D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.90D-01 1.03D+00 CP: 1.12D+00 1.25D+00 9.41D-01 1.03D+00 9.60D-01 E= -1855.52694602109 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.52694602109 IErMin=16 ErrMin= 2.18D-08 ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 7.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-06 0.991D-06-0.715D-06 0.340D-05-0.681D-05 0.369D-04 Coeff-Com: 0.130D-03 0.379D-03 0.853D-04-0.155D-02-0.580D-02-0.112D-01 Coeff-Com: 0.245D-02 0.709D-01 0.275D+00 0.669D+00 Coeff: -0.782D-06 0.991D-06-0.715D-06 0.340D-05-0.681D-05 0.369D-04 Coeff: 0.130D-03 0.379D-03 0.853D-04-0.155D-02-0.580D-02-0.112D-01 Coeff: 0.245D-02 0.709D-01 0.275D+00 0.669D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=6.20D-06 DE=-4.20D-10 OVMax= 3.70D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.89D-01 1.03D+00 CP: 1.12D+00 1.26D+00 9.38D-01 1.04D+00 1.00D+00 CP: 8.36D-01 E= -1855.52694602043 Delta-E= 0.000000000665 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1855.52694602109 IErMin=17 ErrMin= 8.91D-09 ErrMax= 8.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 8.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-07-0.159D-06-0.110D-05-0.189D-05 0.299D-06-0.632D-05 Coeff-Com: 0.703D-05 0.749D-04 0.157D-03 0.224D-03-0.140D-03-0.275D-02 Coeff-Com: -0.135D-01-0.166D-01 0.142D-01 0.219D+00 0.799D+00 Coeff: 0.875D-07-0.159D-06-0.110D-05-0.189D-05 0.299D-06-0.632D-05 Coeff: 0.703D-05 0.749D-04 0.157D-03 0.224D-03-0.140D-03-0.275D-02 Coeff: -0.135D-01-0.166D-01 0.142D-01 0.219D+00 0.799D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=8.54D-09 MaxDP=3.05D-06 DE= 6.65D-10 OVMax= 1.22D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 3.98D-09 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.90D-01 1.03D+00 CP: 1.12D+00 1.26D+00 9.39D-01 1.05D+00 1.02D+00 CP: 9.26D-01 1.11D+00 E= -1855.52694602052 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 2.15D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1855.52694602109 IErMin=18 ErrMin= 2.15D-09 ErrMax= 2.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-15 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-06-0.155D-06-0.378D-06-0.948D-06 0.610D-06-0.509D-05 Coeff-Com: -0.619D-05 0.144D-05 0.480D-04 0.179D-03 0.335D-03-0.222D-03 Coeff-Com: -0.527D-02-0.111D-01-0.147D-01 0.400D-01 0.337D+00 0.654D+00 Coeff: 0.104D-06-0.155D-06-0.378D-06-0.948D-06 0.610D-06-0.509D-05 Coeff: -0.619D-05 0.144D-05 0.480D-04 0.179D-03 0.335D-03-0.222D-03 Coeff: -0.527D-02-0.111D-01-0.147D-01 0.400D-01 0.337D+00 0.654D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=4.36D-06 DE=-9.19D-11 OVMax= 3.66D-08 Cycle 19 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.90D-01 1.03D+00 CP: 1.13D+00 1.26D+00 9.40D-01 1.05D+00 1.04D+00 CP: 9.19D-01 1.37D+00 7.20D-01 E= -1855.52694602086 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 5.27D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -1855.52694602109 IErMin=18 ErrMin= 2.15D-09 ErrMax= 5.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-15 BMatP= 6.31D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.03D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.31D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.43D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.55D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.321D-07 0.581D-07 0.164D-05 0.497D-05 0.179D-05-0.479D-05 Coeff-Com: -0.308D-04-0.108D-03-0.772D-03-0.152D-02-0.374D-02 0.660D-02 Coeff-Com: 0.975D-01 0.374D+00 0.528D+00 Coeff: -0.321D-07 0.581D-07 0.164D-05 0.497D-05 0.179D-05-0.479D-05 Coeff: -0.308D-04-0.108D-03-0.772D-03-0.152D-02-0.374D-02 0.660D-02 Coeff: 0.975D-01 0.374D+00 0.528D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=9.52D-09 MaxDP=2.34D-06 DE=-3.47D-10 OVMax= 1.00D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 6.93D-09 CP: 4.77D-01 2.05D+00 7.38D-01 7.17D-01 4.52D-01 CP: 9.38D-01 9.38D-01 1.11D+00 9.90D-01 1.03D+00 CP: 1.13D+00 1.26D+00 9.37D-01 1.05D+00 1.05D+00 CP: 9.19D-01 1.58D+00 1.99D+00 1.07D+00 E= -1855.52694602074 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 3.91D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -1855.52694602109 IErMin=14 ErrMin= 2.15D-09 ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-15 BMatP= 2.51D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.976D-08 0.113D-05 0.345D-05-0.141D-05-0.118D-04-0.422D-04 Coeff-Com: -0.113D-03-0.662D-03-0.120D-02-0.278D-02 0.741D-02 0.904D-01 Coeff-Com: 0.343D+00 0.470D+00 0.942D-01 Coeff: 0.976D-08 0.113D-05 0.345D-05-0.141D-05-0.118D-04-0.422D-04 Coeff: -0.113D-03-0.662D-03-0.120D-02-0.278D-02 0.741D-02 0.904D-01 Coeff: 0.343D+00 0.470D+00 0.942D-01 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.08D-06 DE= 1.27D-10 OVMax= 1.37D-09 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1855.52694602203 Delta-E= -0.000000001297 Rises=F Damp=F DIIS: error= 5.98D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.52694602203 IErMin=13 ErrMin= 2.15D-09 ErrMax= 5.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-14 BMatP= 2.48D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.56D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.106D-05 0.325D-05-0.160D-05-0.118D-04-0.406D-04-0.104D-03 Coeff-Com: -0.615D-03-0.114D-02-0.280D-02 0.653D-02 0.857D-01 0.334D+00 Coeff-Com: 0.458D+00 0.102D+00 0.190D-01 Coeff: 0.106D-05 0.325D-05-0.160D-05-0.118D-04-0.406D-04-0.104D-03 Coeff: -0.615D-03-0.114D-02-0.280D-02 0.653D-02 0.857D-01 0.334D+00 Coeff: 0.458D+00 0.102D+00 0.190D-01 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=1.46D-06 DE=-1.30D-09 OVMax= 1.09D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 2.95D-09 CP: 1.00D+00 E= -1855.52694602214 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 5.84D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.52694602214 IErMin=12 ErrMin= 2.15D-09 ErrMax= 5.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-14 BMatP= 2.48D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.71D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.322D-06-0.704D-05-0.168D-04-0.237D-04 0.971D-05-0.226D-03 Coeff-Com: -0.705D-03-0.302D-02 0.179D-02 0.678D-01 0.322D+00 0.470D+00 Coeff-Com: 0.111D+00-0.619D+00 0.651D+00 Coeff: -0.322D-06-0.704D-05-0.168D-04-0.237D-04 0.971D-05-0.226D-03 Coeff: -0.705D-03-0.302D-02 0.179D-02 0.678D-01 0.322D+00 0.470D+00 Coeff: 0.111D+00-0.619D+00 0.651D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=8.13D-07 DE=-1.06D-10 OVMax= 1.68D-09 Error on total polarization charges = 0.06710 SCF Done: E(RM06) = -1855.52694602 A.U. after 22 cycles NFock= 22 Conv=0.30D-08 -V/T= 2.0326 KE= 1.797026980614D+03 PE=-1.209013524626D+04 EE= 4.568651915813D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.09 (included in total energy above) Leave Link 502 at Wed Jan 31 16:54:46 2018, MaxMem= 6442450944 cpu: 27944.9 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Jan 31 16:54:47 2018, MaxMem= 6442450944 cpu: 0.0 (Enter /cluster/software/VERSIONS/gaussian-g09d01/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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23092 -77.22951 -19.23385 -19.13807 -14.37266 Alpha occ. eigenvalues -- -14.36828 -10.30691 -10.29682 -10.25594 -10.25477 Alpha occ. eigenvalues -- -10.24504 -10.24470 -10.24432 -10.24212 -10.23943 Alpha occ. eigenvalues -- -10.23755 -10.23211 -10.23146 -10.22545 -10.22372 Alpha occ. eigenvalues -- -10.22357 -10.22311 -10.22264 -10.22192 -10.22190 Alpha occ. eigenvalues -- -10.22101 -6.66082 -6.65929 -4.77934 -4.77893 Alpha occ. eigenvalues -- -4.77785 -4.77743 -4.77629 -4.77474 -3.47129 Alpha occ. eigenvalues -- -2.25635 -2.24157 -2.23782 -1.10138 -1.00366 Alpha occ. eigenvalues -- -0.91945 -0.90729 -0.82366 -0.81948 -0.79489 Alpha occ. eigenvalues -- -0.79298 -0.78077 -0.73516 -0.70423 -0.69445 Alpha occ. eigenvalues -- -0.69325 -0.69212 -0.68931 -0.67020 -0.66233 Alpha occ. eigenvalues -- -0.65284 -0.60037 -0.59932 -0.59323 -0.59103 Alpha occ. eigenvalues -- -0.57938 -0.55225 -0.53617 -0.53457 -0.50600 Alpha occ. eigenvalues -- -0.49077 -0.48588 -0.47858 -0.47623 -0.47351 Alpha occ. eigenvalues -- -0.46744 -0.45931 -0.45875 -0.45422 -0.45264 Alpha occ. eigenvalues -- -0.44255 -0.43798 -0.43424 -0.43148 -0.43014 Alpha occ. eigenvalues -- -0.42704 -0.41870 -0.41640 -0.41509 -0.40948 Alpha occ. eigenvalues -- -0.40891 -0.40782 -0.40503 -0.39498 -0.39355 Alpha occ. eigenvalues -- -0.39101 -0.38830 -0.38788 -0.38477 -0.37133 Alpha occ. eigenvalues -- -0.36990 -0.36142 -0.35892 -0.35846 -0.35720 Alpha occ. eigenvalues -- -0.35609 -0.35507 -0.35277 -0.35032 -0.34651 Alpha occ. eigenvalues -- -0.34499 -0.34016 -0.32665 -0.31660 -0.31225 Alpha occ. eigenvalues -- -0.30668 -0.30260 -0.29370 -0.28300 -0.25627 Alpha occ. eigenvalues -- -0.25477 -0.23964 -0.22643 -0.22357 -0.21485 Alpha occ. eigenvalues -- -0.21333 Alpha virt. eigenvalues -- -0.03928 -0.02916 -0.02746 -0.02634 -0.02406 Alpha virt. eigenvalues -- -0.01106 -0.01040 -0.00959 -0.00545 -0.00419 Alpha virt. eigenvalues -- 0.00308 0.00445 0.00840 0.00937 0.01272 Alpha virt. eigenvalues -- 0.01517 0.01678 0.01882 0.02590 0.02910 Alpha virt. eigenvalues -- 0.02979 0.03327 0.03521 0.03694 0.03757 Alpha virt. eigenvalues -- 0.03991 0.04160 0.04483 0.04714 0.04894 Alpha virt. eigenvalues -- 0.05197 0.05778 0.06030 0.06576 0.06678 Alpha virt. eigenvalues -- 0.06807 0.06995 0.07277 0.07418 0.07505 Alpha virt. eigenvalues -- 0.07774 0.07892 0.08059 0.08330 0.08634 Alpha virt. eigenvalues -- 0.08644 0.08969 0.09232 0.09455 0.09696 Alpha virt. eigenvalues -- 0.09822 0.10120 0.10271 0.10614 0.10792 Alpha virt. eigenvalues -- 0.11040 0.11107 0.11338 0.11514 0.11746 Alpha virt. eigenvalues -- 0.11817 0.12170 0.12298 0.12634 0.12652 Alpha virt. eigenvalues -- 0.12995 0.13151 0.13341 0.13522 0.14012 Alpha virt. eigenvalues -- 0.14255 0.14492 0.14792 0.14897 0.15049 Alpha virt. eigenvalues -- 0.15379 0.15600 0.15675 0.15949 0.16087 Alpha virt. eigenvalues -- 0.16470 0.16671 0.17107 0.17346 0.17637 Alpha virt. eigenvalues -- 0.17786 0.17976 0.18072 0.18189 0.18371 Alpha virt. eigenvalues -- 0.18570 0.18813 0.18961 0.19143 0.19374 Alpha virt. eigenvalues -- 0.19626 0.19717 0.19943 0.20251 0.20255 Alpha virt. eigenvalues -- 0.20484 0.20719 0.20833 0.21140 0.21225 Alpha virt. eigenvalues -- 0.21344 0.21730 0.21837 0.21953 0.22052 Alpha virt. eigenvalues -- 0.22340 0.22555 0.22689 0.22743 0.22801 Alpha virt. eigenvalues -- 0.23211 0.23447 0.23555 0.23743 0.23886 Alpha virt. eigenvalues -- 0.24299 0.24676 0.24814 0.24891 0.25017 Alpha virt. eigenvalues -- 0.25267 0.25584 0.25755 0.25892 0.26096 Alpha virt. eigenvalues -- 0.26276 0.26806 0.27125 0.27310 0.27612 Alpha virt. eigenvalues -- 0.27752 0.28003 0.28207 0.28268 0.28507 Alpha virt. eigenvalues -- 0.28915 0.29075 0.29342 0.29551 0.29769 Alpha virt. eigenvalues -- 0.30253 0.30381 0.30604 0.31074 0.31378 Alpha virt. eigenvalues -- 0.31566 0.31873 0.32127 0.32521 0.32658 Alpha virt. eigenvalues -- 0.33090 0.33499 0.33892 0.34013 0.34390 Alpha virt. eigenvalues -- 0.34813 0.35236 0.35815 0.36099 0.36690 Alpha virt. eigenvalues -- 0.36832 0.37092 0.37756 0.37850 0.38639 Alpha virt. eigenvalues -- 0.38919 0.39086 0.39776 0.40563 0.40645 Alpha virt. eigenvalues -- 0.41602 0.41878 0.42282 0.42889 0.42965 Alpha virt. eigenvalues -- 0.43220 0.43601 0.43829 0.44269 0.44534 Alpha virt. eigenvalues -- 0.44664 0.45174 0.46232 0.46522 0.47222 Alpha virt. eigenvalues -- 0.47282 0.47751 0.48613 0.48841 0.49124 Alpha virt. eigenvalues -- 0.49638 0.50461 0.51042 0.51462 0.51813 Alpha virt. eigenvalues -- 0.52571 0.53045 0.53403 0.53559 0.53902 Alpha virt. eigenvalues -- 0.54152 0.54293 0.54980 0.55255 0.56030 Alpha virt. eigenvalues -- 0.56094 0.56534 0.57158 0.57408 0.57636 Alpha virt. eigenvalues -- 0.57877 0.58240 0.58590 0.58858 0.59328 Alpha virt. eigenvalues -- 0.59456 0.59722 0.60334 0.60537 0.60939 Alpha virt. eigenvalues -- 0.61104 0.61366 0.61752 0.62373 0.63021 Alpha virt. eigenvalues -- 0.63047 0.63480 0.63679 0.64098 0.64800 Alpha virt. eigenvalues -- 0.65198 0.65448 0.66079 0.66121 0.66275 Alpha virt. eigenvalues -- 0.66987 0.67223 0.67544 0.67945 0.68213 Alpha virt. eigenvalues -- 0.68457 0.68559 0.69084 0.69189 0.69464 Alpha virt. eigenvalues -- 0.69798 0.70238 0.70729 0.70966 0.71569 Alpha virt. eigenvalues -- 0.71723 0.72074 0.72267 0.72438 0.72799 Alpha virt. eigenvalues -- 0.73090 0.73449 0.73570 0.74007 0.74328 Alpha virt. eigenvalues -- 0.74795 0.74955 0.75410 0.75680 0.76013 Alpha virt. eigenvalues -- 0.76796 0.76923 0.77255 0.77484 0.77647 Alpha virt. eigenvalues -- 0.77811 0.78136 0.78665 0.78784 0.79258 Alpha virt. eigenvalues -- 0.79822 0.79971 0.80384 0.80828 0.81452 Alpha virt. eigenvalues -- 0.81931 0.82237 0.83063 0.83299 0.83476 Alpha virt. eigenvalues -- 0.84371 0.84407 0.85460 0.85504 0.86371 Alpha virt. eigenvalues -- 0.86694 0.86852 0.88223 0.88940 0.89365 Alpha virt. eigenvalues -- 0.89505 0.89827 0.90667 0.91958 0.93151 Alpha virt. eigenvalues -- 0.93720 0.94151 0.95236 0.95508 0.96442 Alpha virt. eigenvalues -- 0.97067 0.97446 0.97745 0.98488 0.99635 Alpha virt. eigenvalues -- 1.00058 1.00912 1.01254 1.01756 1.02724 Alpha virt. eigenvalues -- 1.03290 1.03857 1.04274 1.04848 1.05239 Alpha virt. eigenvalues -- 1.06271 1.06890 1.07486 1.08568 1.08856 Alpha virt. eigenvalues -- 1.10485 1.10633 1.11422 1.11854 1.12368 Alpha virt. eigenvalues -- 1.13501 1.14912 1.16278 1.16823 1.17240 Alpha virt. eigenvalues -- 1.18502 1.19007 1.20489 1.20831 1.21316 Alpha virt. eigenvalues -- 1.23165 1.23945 1.24921 1.25273 1.25929 Alpha virt. eigenvalues -- 1.26646 1.28149 1.28764 1.29763 1.30263 Alpha virt. eigenvalues -- 1.30983 1.31492 1.32171 1.34102 1.35228 Alpha virt. eigenvalues -- 1.35278 1.36897 1.36984 1.37695 1.38762 Alpha virt. eigenvalues -- 1.39616 1.40528 1.41046 1.41816 1.42062 Alpha virt. eigenvalues -- 1.42311 1.42934 1.43651 1.44437 1.45000 Alpha virt. eigenvalues -- 1.45676 1.45963 1.46466 1.47112 1.47448 Alpha virt. eigenvalues -- 1.47855 1.48404 1.49288 1.49438 1.49638 Alpha virt. eigenvalues -- 1.49764 1.50539 1.50757 1.51135 1.51685 Alpha virt. eigenvalues -- 1.52260 1.52554 1.53114 1.53226 1.54120 Alpha virt. eigenvalues -- 1.54582 1.55094 1.55230 1.56271 1.56725 Alpha virt. eigenvalues -- 1.57161 1.57463 1.58226 1.58499 1.58715 Alpha virt. eigenvalues -- 1.59195 1.59213 1.59702 1.59902 1.60240 Alpha virt. eigenvalues -- 1.61382 1.61751 1.62107 1.62720 1.62885 Alpha virt. eigenvalues -- 1.63100 1.63509 1.63759 1.63934 1.64363 Alpha virt. eigenvalues -- 1.64782 1.64884 1.65495 1.65560 1.66004 Alpha virt. eigenvalues -- 1.66838 1.67611 1.67790 1.68118 1.68561 Alpha virt. eigenvalues -- 1.68937 1.69298 1.69664 1.70412 1.70890 Alpha virt. eigenvalues -- 1.71270 1.71470 1.71853 1.72029 1.72751 Alpha virt. eigenvalues -- 1.73056 1.73834 1.74523 1.74690 1.75424 Alpha virt. eigenvalues -- 1.75647 1.76149 1.76850 1.77436 1.77623 Alpha virt. eigenvalues -- 1.78322 1.78578 1.79037 1.79319 1.80184 Alpha virt. eigenvalues -- 1.80357 1.80715 1.80933 1.81417 1.81851 Alpha virt. eigenvalues -- 1.82569 1.83289 1.83518 1.84240 1.85208 Alpha virt. eigenvalues -- 1.85638 1.85976 1.86844 1.87042 1.87475 Alpha virt. eigenvalues -- 1.88693 1.89230 1.90765 1.90857 1.91391 Alpha virt. eigenvalues -- 1.91938 1.92550 1.93457 1.94367 1.94887 Alpha virt. eigenvalues -- 1.95462 1.96411 1.96557 1.97082 1.97711 Alpha virt. eigenvalues -- 1.98222 1.99304 2.00284 2.00587 2.01231 Alpha virt. eigenvalues -- 2.01480 2.02320 2.03739 2.04383 2.04725 Alpha virt. eigenvalues -- 2.05386 2.06466 2.06626 2.07740 2.08795 Alpha virt. eigenvalues -- 2.09111 2.09566 2.09655 2.10729 2.10926 Alpha virt. eigenvalues -- 2.11680 2.12555 2.13066 2.13918 2.14504 Alpha virt. eigenvalues -- 2.14546 2.15463 2.16049 2.17391 2.18531 Alpha virt. eigenvalues -- 2.19152 2.19536 2.20173 2.20633 2.21212 Alpha virt. eigenvalues -- 2.21577 2.22600 2.23065 2.24201 2.25061 Alpha virt. eigenvalues -- 2.25726 2.26177 2.26696 2.27999 2.28608 Alpha virt. eigenvalues -- 2.29327 2.30339 2.30539 2.31846 2.32556 Alpha virt. eigenvalues -- 2.33262 2.33644 2.33874 2.34439 2.35001 Alpha virt. eigenvalues -- 2.36957 2.37621 2.37677 2.38720 2.39035 Alpha virt. eigenvalues -- 2.40433 2.40590 2.41894 2.42668 2.42794 Alpha virt. eigenvalues -- 2.44386 2.44543 2.45688 2.46517 2.46788 Alpha virt. eigenvalues -- 2.47042 2.47246 2.47475 2.48011 2.48199 Alpha virt. eigenvalues -- 2.48538 2.49209 2.49460 2.49709 2.49759 Alpha virt. eigenvalues -- 2.50406 2.50616 2.50899 2.51124 2.51580 Alpha virt. eigenvalues -- 2.52067 2.52574 2.53229 2.53426 2.53690 Alpha virt. eigenvalues -- 2.54609 2.55220 2.56074 2.57166 2.58138 Alpha virt. eigenvalues -- 2.58350 2.58615 2.59130 2.59881 2.60279 Alpha virt. eigenvalues -- 2.61007 2.61442 2.61536 2.62194 2.62781 Alpha virt. eigenvalues -- 2.63451 2.63908 2.64679 2.65090 2.65631 Alpha virt. eigenvalues -- 2.65727 2.66546 2.66746 2.66844 2.67706 Alpha virt. eigenvalues -- 2.68213 2.68538 2.69476 2.69870 2.70421 Alpha virt. eigenvalues -- 2.70673 2.70945 2.71726 2.72463 2.73433 Alpha virt. eigenvalues -- 2.73747 2.74802 2.75045 2.76028 2.77068 Alpha virt. eigenvalues -- 2.78560 2.78783 2.79478 2.79671 2.80982 Alpha virt. eigenvalues -- 2.81449 2.82507 2.83024 2.84597 2.85129 Alpha virt. eigenvalues -- 2.86158 2.86709 2.87375 2.88400 2.88989 Alpha virt. eigenvalues -- 2.89613 2.90459 2.90830 2.91395 2.92353 Alpha virt. eigenvalues -- 2.92602 2.93981 2.94540 2.95381 2.95695 Alpha virt. eigenvalues -- 2.96534 2.97789 2.98609 3.00992 3.01343 Alpha virt. eigenvalues -- 3.01790 3.02741 3.03595 3.05673 3.07511 Alpha virt. eigenvalues -- 3.08458 3.12495 3.14023 3.15066 3.16673 Alpha virt. eigenvalues -- 3.17134 3.19250 3.19601 3.20761 3.22871 Alpha virt. eigenvalues -- 3.25940 3.26339 3.27499 3.28798 3.29467 Alpha virt. eigenvalues -- 3.30376 3.33509 3.35224 3.35483 3.38478 Alpha virt. eigenvalues -- 3.40497 3.41810 3.43404 3.44060 3.48209 Alpha virt. eigenvalues -- 3.48926 3.49457 3.50516 3.56640 3.59471 Alpha virt. eigenvalues -- 3.65434 3.65746 3.66335 3.67118 3.69700 Alpha virt. eigenvalues -- 3.70337 3.70848 3.71215 3.72005 3.72461 Alpha virt. eigenvalues -- 3.72735 3.73090 3.73466 3.73930 3.74106 Alpha virt. eigenvalues -- 3.74759 3.75649 3.76569 3.76836 3.77148 Alpha virt. eigenvalues -- 3.77183 3.77519 3.77801 3.78081 3.78389 Alpha virt. eigenvalues -- 3.78658 3.79278 3.79438 3.79923 3.82814 Alpha virt. eigenvalues -- 3.91917 4.01773 4.03098 4.03701 4.04339 Alpha virt. eigenvalues -- 4.05158 4.06354 4.10291 4.14057 4.16772 Alpha virt. eigenvalues -- 4.17379 4.24317 4.24696 4.26185 4.26316 Alpha virt. eigenvalues -- 4.33987 4.36806 4.38839 4.54874 4.74302 Alpha virt. eigenvalues -- 4.85147 4.85437 4.89002 5.20622 5.25047 Alpha virt. eigenvalues -- 5.26983 5.57984 5.81876 5.84331 6.01784 Alpha virt. eigenvalues -- 6.02415 6.03306 6.03507 6.05061 6.14918 Alpha virt. eigenvalues -- 6.15737 7.40808 7.41509 14.35097 14.36304 Alpha virt. eigenvalues -- 14.38913 14.41476 14.42354 14.45288 23.81784 Alpha virt. eigenvalues -- 23.82505 23.82891 23.84565 23.85673 23.87619 Alpha virt. eigenvalues -- 23.88321 23.92333 23.92960 23.93805 23.94227 Alpha virt. eigenvalues -- 23.95590 23.95764 23.96326 23.96713 23.97590 Alpha virt. eigenvalues -- 23.97650 23.98960 23.99746 24.00123 35.57161 Alpha virt. eigenvalues -- 35.61953 49.98140 50.02967 85.57200 94.91926 Alpha virt. eigenvalues -- 94.97336 95.11665 163.57511 163.58183 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.763441 2 H 0.129281 3 P 1.389098 4 P 1.639525 5 O -0.226229 6 O -0.426902 7 N -0.479109 8 H 0.477984 9 N -0.008363 10 C -0.373825 11 C -0.511145 12 H 0.222126 13 H 0.212576 14 C -0.263850 15 H 0.186125 16 H 0.154121 17 C -0.382068 18 H 0.153311 19 H 0.190974 20 C -0.273357 21 H 0.205706 22 H 0.213026 23 C -0.376794 24 H 0.195169 25 C -0.317818 26 H 0.168345 27 H 0.147239 28 H 0.145680 29 C -0.389747 30 H 0.170778 31 H 0.142324 32 H 0.166732 33 C -0.386290 34 H 0.175898 35 C -0.426663 36 H 0.152548 37 H 0.147479 38 H 0.171409 39 C -0.333782 40 H 0.175254 41 H 0.168311 42 H 0.168936 43 C -0.466683 44 H 0.174471 45 C -0.305945 46 H 0.147844 47 H 0.150705 48 H 0.168743 49 C -0.284016 50 H 0.164813 51 H 0.140867 52 H 0.164851 53 C -0.844102 54 H 0.212857 55 C -0.384881 56 H 0.159446 57 H 0.173052 58 H 0.172435 59 C -0.396127 60 H 0.173523 61 H 0.133632 62 H 0.160319 63 C -0.782256 64 H 0.080804 65 H 0.207627 66 C -0.261285 67 H 0.128686 68 H 0.174766 69 H 0.111399 70 C -0.289028 71 H 0.165541 72 H 0.131648 73 H 0.185723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.634160 3 P 1.389098 4 P 1.639525 5 O -0.226229 6 O -0.426902 7 N -0.001125 9 N -0.008363 10 C -0.373825 11 C -0.076443 14 C 0.076395 17 C -0.037783 20 C 0.145375 23 C -0.181624 25 C 0.143446 29 C 0.090087 33 C -0.210392 35 C 0.044773 39 C 0.178719 43 C -0.292212 45 C 0.161348 49 C 0.186515 53 C -0.631245 55 C 0.120051 59 C 0.071348 63 C -0.493825 66 C 0.153565 70 C 0.193884 Electronic spatial extent (au): = 10938.4485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9309 Y= -3.7154 Z= 1.0797 Tot= 3.9795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.9472 YY= -201.8904 ZZ= -208.8422 XY= -3.0933 XZ= -1.8986 YZ= -13.1231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.9461 YY= -7.9972 ZZ= -14.9489 XY= -3.0933 XZ= -1.8986 YZ= -13.1231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9898 YYY= -27.2650 ZZZ= 41.0995 XYY= 7.5582 XXY= -11.8577 XXZ= -0.8260 XZZ= 1.5822 YZZ= -14.6946 YYZ= -28.2392 XYZ= -2.9937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7275.2861 YYYY= -4790.9117 ZZZZ= -2957.9538 XXXY= 15.3542 XXXZ= -10.5352 YYYX= 4.1422 YYYZ= -45.0833 ZZZX= -6.6188 ZZZY= -50.8124 XXYY= -1945.3945 XXZZ= -1681.1451 YYZZ= -1332.5821 XXYZ= -11.9517 YYXZ= 0.1086 ZZXY= 4.6686 N-N= 3.868929403807D+03 E-N=-1.209013524611D+04 KE= 1.797026980614D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jan 31 16:54:49 2018, MaxMem= 6442450944 cpu: 25.6 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l9999.exe) 1\1\GINC-COMPUTE-5-3\SP\RM06\GenECP\C20H46Fe1N2O2P2\LLUISAS\31-Jan-201 8\0\\#p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFur an) M06/genecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3L YP D3 singlet\\0,1\Fe,0,-0.144818,-0.289712,-0.076423\H,0,-0.358008,-1 .753418,-0.00305\P,0,-2.340857,-0.110886,0.146294\P,0,2.016568,-0.7749 56,0.118034\O,0,-0.208608,-0.546967,-2.954994\O,0,0.056174,2.398445,1. 825255\N,0,-0.106985,-0.076457,1.921659\H,0,-0.010424,1.129387,1.96546 6\N,0,1.41967,3.091284,0.020774\C,0,-0.179684,-0.418888,-1.790297\C,0, -2.553802,0.152894,1.965078\H,0,-2.596317,1.238581,2.12643\H,0,-3.4869 4,-0.280624,2.347772\C,0,-1.334355,-0.424781,2.655929\H,0,-1.268842,-0 .045104,3.690971\H,0,-1.409228,-1.523007,2.726127\C,0,1.043833,-0.6197 77,2.659866\H,0,0.884306,-1.696303,2.833429\H,0,1.101671,-0.144344,3.6 54998\C,0,2.330806,-0.389382,1.896485\H,0,3.167636,-0.960167,2.319842\ H,0,2.600309,0.676883,1.926389\C,0,-3.411059,-1.584039,-0.24515\H,0,-4 .444577,-1.25813,-0.049619\C,0,-3.104478,-2.765541,0.667495\H,0,-3.761 775,-3.607204,0.410307\H,0,-3.266248,-2.537289,1.727753\H,0,-2.066923, -3.107179,0.544159\C,0,-3.280285,-1.998137,-1.705268\H,0,-2.263311,-2. 354577,-1.920178\H,0,-3.505819,-1.183996,-2.404438\H,0,-3.9717,-2.8229 38,-1.924131\C,0,-3.209981,1.383426,-0.563758\H,0,-2.786495,2.190072,0 .057886\C,0,-2.840901,1.684084,-2.010034\H,0,-3.223583,0.923753,-2.703 403\H,0,-1.75579,1.752503,-2.152388\H,0,-3.277839,2.646108,-2.310681\C ,0,-4.720595,1.36835,-0.365185\H,0,-5.140433,2.350488,-0.62052\H,0,-5. 0083,1.145588,0.670357\H,0,-5.204235,0.630265,-1.01953\C,0,2.516605,-2 .555183,-0.13674\H,0,3.618533,-2.559357,-0.141519\C,0,2.037898,-3.4564 62,0.995601\H,0,0.94202,-3.433493,1.087285\H,0,2.47086,-3.186246,1.965 719\H,0,2.326396,-4.495289,0.785347\C,0,2.006808,-3.086812,-1.472768\H ,0,2.382352,-4.105976,-1.635863\H,0,2.318714,-2.477926,-2.328738\H,0,0 .908656,-3.130909,-1.478309\C,0,3.332767,0.242355,-0.725423\H,0,3.0076 78,1.263761,-0.464356\C,0,4.734732,0.019768,-0.168473\H,0,5.105231,-0. 99115,-0.386983\H,0,4.793699,0.178107,0.914531\H,0,5.434001,0.725137,- 0.638325\C,0,3.333706,0.103597,-2.242886\H,0,3.960754,0.888813,-2.6871 67\H,0,2.332862,0.193233,-2.681295\H,0,3.756379,-0.860542,-2.557658\C, 0,0.143207,2.552972,0.508395\H,0,-0.692253,3.173297,0.078059\H,0,0.036 067,1.554199,-0.081164\C,0,1.390396,3.222921,-1.42165\H,0,0.623587,3.9 48366,-1.76591\H,0,2.36595,3.563902,-1.79103\H,0,1.168945,2.253205,-1. 889042\C,0,1.690668,4.375474,0.640755\H,0,2.663682,4.753452,0.303014\H ,0,0.919967,5.132656,0.381682\H,0,1.711337,4.266887,1.728897\\Version= ES64L-G09RevD.01\State=1-A\HF=-1855.526946\RMSD=3.015e-09\Dipole=-0.36 62528,-1.4617344,0.4248033\Quadrupole=17.059848,-5.9456963,-11.1141517 ,-2.2998283,-1.4115899,-9.7567275\PG=C01 [X(C20H46Fe1N2O2P2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 7 hours 50 minutes 23.6 seconds. File lengths (MBytes): RWF= 828 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 31 16:54:49 2018.