Entering Gaussian System, Link 0=g09 Initial command: /cluster/software/VERSIONS/gaussian-g09d01/l1.exe "/work/jobs/19944208.d/Gau-30531.inp" -scrdir="/work/jobs/19944208.d/" Entering Link 1 = /cluster/software/VERSIONS/gaussian-g09d01/l1.exe PID= 30532. 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 1-Feb-2018 ****************************************** %chk=/usit/abel/u1/lluisas/Hydrogenation/Amide/H-iPr-12-Int58-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 Thu Feb 1 23:01:22 2018, MaxMem= 6442450944 cpu: 2.7 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -0.18731 -0.34315 -0.08295 H -0.43876 -1.84329 0.05053 P -2.36798 -0.06627 0.15467 P 1.97157 -0.80789 0.09087 O -0.25391 -0.51031 -2.96212 O -0.01127 2.56486 1.75208 N -0.14879 -0.18075 1.97441 H -0.06797 0.85591 2.07007 N 1.45612 2.99916 -0.00841 C -0.22554 -0.4352 -1.79118 C -2.57819 0.0955 1.99104 H -2.56927 1.16969 2.22225 H -3.53259 -0.31457 2.34508 C -1.39609 -0.57963 2.65566 H -1.34216 -0.31156 3.72369 H -1.4755 -1.67392 2.593 C 1.0164 -0.78238 2.65029 H 0.85102 -1.86693 2.70164 H 1.07972 -0.41071 3.68584 C 2.28094 -0.46173 1.88282 H 3.15121 -0.99795 2.28344 H 2.49198 0.61706 1.94986 C -3.55584 -1.42394 -0.31916 H -4.55896 -1.0254 -0.10086 C -3.35202 -2.68237 0.51559 H -4.07433 -3.44938 0.2048 H -3.50078 -2.50957 1.58839 H -2.34499 -3.097 0.37146 C -3.45733 -1.7557 -1.80273 H -2.46942 -2.17103 -2.04359 H -3.62262 -0.88573 -2.44964 H -4.20741 -2.51248 -2.06935 C -3.14468 1.52281 -0.44971 H -2.6522 2.26189 0.20418 C -2.78153 1.8728 -1.8868 H -3.23344 1.18021 -2.6089 H -1.69704 1.86554 -2.04961 H -3.15001 2.87944 -2.12792 C -4.64853 1.60964 -0.22051 H -4.99622 2.63453 -0.40783 H -4.93735 1.34725 0.80549 H -5.1985 0.95171 -0.90712 C 2.56822 -2.55172 -0.21707 H 3.66785 -2.48848 -0.26157 C 2.18355 -3.5103 0.9035 H 1.0916 -3.5681 1.01637 H 2.61734 -3.23261 1.87141 H 2.54061 -4.52063 0.6621 C 2.03928 -3.07837 -1.54746 H 2.44506 -4.08064 -1.74093 H 2.30318 -2.44355 -2.40028 H 0.94393 -3.15867 -1.51915 C 3.24196 0.28246 -0.72902 H 2.81959 1.27981 -0.52596 C 4.63074 0.20297 -0.10572 H 5.07666 -0.79534 -0.21881 H 4.63387 0.45663 0.96084 H 5.30163 0.91307 -0.6097 C 3.32022 0.08738 -2.2382 H 3.92327 0.88964 -2.68539 H 2.33603 0.10545 -2.72141 H 3.81143 -0.86102 -2.49648 C 0.18405 2.58516 0.49143 H -0.6332 2.97786 -0.16366 H 0.09313 1.31677 -0.0439 C 1.49233 3.33306 -1.40669 H 2.53141 3.36525 -1.76224 H 0.96698 2.56032 -1.98817 H 1.02666 4.31114 -1.63276 C 2.34956 3.73186 0.85061 H 2.2201 4.82732 0.76291 H 2.16223 3.44958 1.89022 H 3.39756 3.49765 0.60334 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 Thu Feb 1 23:01:22 2018, MaxMem= 6442450944 cpu: 3.8 (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 -0.187314 -0.343149 -0.082949 2 1 0 -0.438757 -1.843285 0.050531 3 15 0 -2.367980 -0.066274 0.154670 4 15 0 1.971569 -0.807889 0.090869 5 8 0 -0.253912 -0.510308 -2.962116 6 8 0 -0.011267 2.564860 1.752081 7 7 0 -0.148787 -0.180748 1.974410 8 1 0 -0.067972 0.855910 2.070074 9 7 0 1.456120 2.999162 -0.008410 10 6 0 -0.225538 -0.435198 -1.791181 11 6 0 -2.578187 0.095495 1.991038 12 1 0 -2.569267 1.169694 2.222250 13 1 0 -3.532590 -0.314570 2.345075 14 6 0 -1.396085 -0.579628 2.655660 15 1 0 -1.342162 -0.311559 3.723688 16 1 0 -1.475503 -1.673919 2.592997 17 6 0 1.016396 -0.782377 2.650290 18 1 0 0.851024 -1.866932 2.701643 19 1 0 1.079717 -0.410710 3.685837 20 6 0 2.280941 -0.461729 1.882817 21 1 0 3.151212 -0.997952 2.283435 22 1 0 2.491975 0.617061 1.949858 23 6 0 -3.555838 -1.423939 -0.319164 24 1 0 -4.558955 -1.025400 -0.100860 25 6 0 -3.352017 -2.682369 0.515593 26 1 0 -4.074331 -3.449378 0.204801 27 1 0 -3.500779 -2.509572 1.588394 28 1 0 -2.344987 -3.096996 0.371464 29 6 0 -3.457333 -1.755704 -1.802728 30 1 0 -2.469424 -2.171029 -2.043591 31 1 0 -3.622621 -0.885730 -2.449636 32 1 0 -4.207405 -2.512485 -2.069353 33 6 0 -3.144681 1.522812 -0.449707 34 1 0 -2.652197 2.261895 0.204183 35 6 0 -2.781531 1.872795 -1.886801 36 1 0 -3.233444 1.180212 -2.608904 37 1 0 -1.697041 1.865539 -2.049609 38 1 0 -3.150009 2.879437 -2.127918 39 6 0 -4.648533 1.609637 -0.220514 40 1 0 -4.996223 2.634526 -0.407831 41 1 0 -4.937348 1.347248 0.805494 42 1 0 -5.198505 0.951706 -0.907116 43 6 0 2.568220 -2.551719 -0.217065 44 1 0 3.667850 -2.488481 -0.261569 45 6 0 2.183552 -3.510296 0.903497 46 1 0 1.091595 -3.568098 1.016373 47 1 0 2.617344 -3.232613 1.871406 48 1 0 2.540612 -4.520629 0.662099 49 6 0 2.039281 -3.078375 -1.547461 50 1 0 2.445057 -4.080642 -1.740931 51 1 0 2.303179 -2.443551 -2.400277 52 1 0 0.943932 -3.158666 -1.519150 53 6 0 3.241964 0.282465 -0.729016 54 1 0 2.819585 1.279814 -0.525957 55 6 0 4.630738 0.202966 -0.105721 56 1 0 5.076656 -0.795336 -0.218807 57 1 0 4.633865 0.456632 0.960844 58 1 0 5.301632 0.913072 -0.609703 59 6 0 3.320224 0.087382 -2.238199 60 1 0 3.923270 0.889645 -2.685386 61 1 0 2.336029 0.105445 -2.721414 62 1 0 3.811433 -0.861021 -2.496478 63 6 0 0.184054 2.585163 0.491433 64 1 0 -0.633204 2.977856 -0.163662 65 1 0 0.093128 1.316768 -0.043896 66 6 0 1.492333 3.333062 -1.406686 67 1 0 2.531405 3.365245 -1.762241 68 1 0 0.966983 2.560320 -1.988172 69 1 0 1.026664 4.311137 -1.632764 70 6 0 2.349557 3.731864 0.850609 71 1 0 2.220103 4.827322 0.762913 72 1 0 2.162231 3.449580 1.890224 73 1 0 3.397562 3.497647 0.603340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2069227 0.1419524 0.1217752 Leave Link 202 at Thu Feb 1 23:01:22 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 3863.7360587433 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 = 4593 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20359 GePol: Number of points with low weight = 354 GePol: Fraction of low-weight points (<1% of avg) = 7.71% GePol: Cavity surface area = 490.528 Ang**2 GePol: Cavity volume = 511.242 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0079193962 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 3863.7281393472 Hartrees. Leave Link 301 at Thu Feb 1 23:01:22 2018, MaxMem= 6442450944 cpu: 3.0 (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= 59536 LenP2D= 125030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 906 RedAO= T EigKep= 2.05D-06 NBF= 906 NBsUse= 905 1.00D-06 EigRej= 7.74D-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= 928 928 928 928 928 MxSgAt= 73 MxSgA2= 73. Leave Link 302 at Thu Feb 1 23:01:25 2018, MaxMem= 6442450944 cpu: 45.9 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 1 23:01:26 2018, MaxMem= 6442450944 cpu: 2.9 (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= -1855.36071756370 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Feb 1 23:01:37 2018, MaxMem= 6442450944 cpu: 175.5 (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= 900000000 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= 63286947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 4577. Iteration 1 A*A^-1 deviation from orthogonality is 5.56D-15 for 4577 2252. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 4559. Iteration 1 A^-1*A deviation from orthogonality is 6.58D-11 for 2672 2251. E= -1854.60599650236 DIIS: error= 1.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1854.60599650236 IErMin= 1 ErrMin= 1.89D-02 ErrMax= 1.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D+00 BMatP= 1.00D+00 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 GapD= 0.197 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.41D-02 MaxDP=1.82D+01 OVMax= 2.09D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-03 CP: 8.52D-01 E= -1854.93371212674 Delta-E= -0.327715624382 Rises=F Damp=T DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1854.93371212674 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-01 BMatP= 1.00D+00 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.723D+00 0.172D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.641D+00 0.164D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.86D-02 MaxDP=7.33D+00 DE=-3.28D-01 OVMax= 2.61D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.12D-03 CP: 6.04D-01 1.50D+00 E= -1854.55215350875 Delta-E= 0.381558617988 Rises=F Damp=F DIIS: error= 6.71D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1854.93371212674 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 6.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D+00 BMatP= 2.92D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.673D+00 0.327D+00 Coeff: 0.000D+00 0.673D+00 0.327D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.65D+00 MaxDP=3.51D+02 DE= 3.82D-01 OVMax= 9.98D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D+00 CP: 1.92D+00 3.00D+00 3.00D+00 E= -1848.03672972740 Delta-E= 6.515423781350 Rises=F Damp=F DIIS: error= 9.78D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -1854.93371212674 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 9.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D+00 BMatP= 2.92D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 1 forward-backward iterations Coeff-En: 0.434D-01 0.000D+00 0.736D+00 0.220D+00 Coeff: 0.434D-01 0.000D+00 0.736D+00 0.220D+00 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=1.65D+00 MaxDP=3.54D+02 DE= 6.52D+00 OVMax= 9.98D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.07D-03 CP: 5.46D-01 2.13D+00 6.92D-01 -2.00D-04 E= -1854.67466078856 Delta-E= -6.637931061156 Rises=F Damp=F DIIS: error= 4.56D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -1854.93371212674 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 2.92D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.480D+00 0.000D+00 0.520D+00 Coeff: 0.000D+00 0.000D+00 0.480D+00 0.000D+00 0.520D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.51D-03 MaxDP=1.75D+00 DE=-6.64D+00 OVMax= 1.86D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-03 CP: 4.82D-01 1.73D+00 7.74D-01 -8.64D-05 2.96D-01 E= -1855.51653609228 Delta-E= -0.841875303729 Rises=F Damp=F DIIS: error= 3.48D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1855.51653609228 IErMin= 6 ErrMin= 3.48D-03 ErrMax= 3.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 2.92D-01 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02 Coeff-Com: -0.120D+00 0.233D+00 0.933D-01-0.202D-01 0.106D+00 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D+00 0.225D+00 0.901D-01-0.195D-01 0.102D+00 0.718D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=4.55D-01 DE=-8.42D-01 OVMax= 2.98D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.82D-04 CP: 4.94D-01 1.88D+00 8.39D-01 -5.17D-05 3.86D-01 CP: 5.29D-01 E= -1855.51332356423 Delta-E= 0.003212528054 Rises=F Damp=F DIIS: error= 9.16D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1855.51653609228 IErMin= 6 ErrMin= 3.48D-03 ErrMax= 9.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02 Coeff-Com: -0.217D-01 0.531D-01 0.277D-01-0.391D-02-0.327D-01 0.399D+00 Coeff-Com: 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.577D+00 Coeff-En: 0.423D+00 Coeff: -0.209D-01 0.512D-01 0.267D-01-0.378D-02-0.316D-01 0.405D+00 Coeff: 0.573D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=3.38D-01 DE= 3.21D-03 OVMax= 2.13D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.47D-04 CP: 5.05D-01 1.72D+00 8.24D-01 -5.94D-05 3.07D-01 CP: 5.88D-01 7.68D-01 E= -1855.52611141454 Delta-E= -0.012787850312 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1855.52611141454 IErMin= 8 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-04 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: 0.474D-02-0.150D-02 0.800D-02 0.514D-04-0.266D-01 0.212D+00 Coeff-Com: 0.336D+00 0.467D+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: 0.465D-02-0.147D-02 0.785D-02 0.505D-04-0.261D-01 0.208D+00 Coeff: 0.330D+00 0.477D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=1.48D-01 DE=-1.28D-02 OVMax= 5.24D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.81D-05 CP: 5.00D-01 1.72D+00 8.18D-01 -6.53D-05 3.02D-01 CP: 6.48D-01 7.34D-01 8.30D-01 E= -1855.52671434579 Delta-E= -0.000602931245 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1855.52671434579 IErMin= 9 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-05 BMatP= 8.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.439D-02-0.474D-02 0.229D-02 0.702D-03-0.114D-01 0.920D-01 Coeff-Com: 0.138D+00 0.269D+00 0.510D+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 0.000D+00 0.100D+01 Coeff: 0.437D-02-0.472D-02 0.228D-02 0.700D-03-0.113D-01 0.916D-01 Coeff: 0.137D+00 0.268D+00 0.512D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=5.76D-02 DE=-6.03D-04 OVMax= 1.30D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.48D-05 CP: 4.99D-01 1.72D+00 8.18D-01 -6.58D-05 2.98D-01 CP: 6.63D-01 7.52D-01 7.85D-01 9.40D-01 E= -1855.52675950683 Delta-E= -0.000045161048 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1855.52675950683 IErMin=10 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 6.59D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.218D-02-0.369D-02-0.941D-03 0.469D-03-0.179D-02 0.229D-01 Coeff-Com: 0.258D-01 0.700D-01 0.257D+00 0.628D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D-02-0.368D-02-0.939D-03 0.468D-03-0.178D-02 0.228D-01 Coeff: 0.258D-01 0.699D-01 0.257D+00 0.629D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=4.09D-03 DE=-4.52D-05 OVMax= 5.91D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 4.99D-01 1.72D+00 8.19D-01 -6.52D-05 2.96D-01 CP: 6.62D-01 7.63D-01 7.91D-01 1.04D+00 9.48D-01 E= -1855.52676530246 Delta-E= -0.000005795629 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1855.52676530246 IErMin=11 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.179D-03-0.229D-03-0.160D-02 0.120D-03 0.123D-02-0.511D-03 Coeff-Com: -0.541D-02-0.110D-01 0.202D-01 0.218D+00 0.779D+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 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.179D-03-0.229D-03-0.160D-02 0.120D-03 0.123D-02-0.511D-03 Coeff: -0.541D-02-0.110D-01 0.202D-01 0.218D+00 0.779D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.51D-03 DE=-5.80D-06 OVMax= 5.67D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 9.19D-06 CP: 4.99D-01 1.72D+00 8.19D-01 -6.45D-05 2.95D-01 CP: 6.62D-01 7.66D-01 7.90D-01 1.06D+00 1.00D+00 CP: 1.07D+00 E= -1855.52676915855 Delta-E= -0.000003856082 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1855.52676915855 IErMin=12 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.637D-03-0.964D-03 0.309D-04 0.100D-02-0.128D-02 Coeff-Com: -0.338D-02-0.133D-01-0.288D-01-0.182D-01 0.378D+00 0.687D+00 Coeff: -0.546D-03 0.637D-03-0.964D-03 0.309D-04 0.100D-02-0.128D-02 Coeff: -0.338D-02-0.133D-01-0.288D-01-0.182D-01 0.378D+00 0.687D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=3.16D-03 DE=-3.86D-06 OVMax= 2.66D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.68D-01 7.90D-01 1.07D+00 1.02D+00 CP: 1.30D+00 9.73D-01 E= -1855.52677079080 Delta-E= -0.000001632254 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1855.52677079080 IErMin=13 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03 0.286D-03-0.321D-03 0.227D-05 0.367D-03 0.101D-02 Coeff-Com: 0.108D-02-0.357D-02-0.206D-01-0.710D-01 0.418D-01 0.391D+00 Coeff-Com: 0.660D+00 Coeff: -0.215D-03 0.286D-03-0.321D-03 0.227D-05 0.367D-03 0.101D-02 Coeff: 0.108D-02-0.357D-02-0.206D-01-0.710D-01 0.418D-01 0.391D+00 Coeff: 0.660D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=1.55D-03 DE=-1.63D-06 OVMax= 1.58D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.02D+00 CP: 1.31D+00 9.81D-01 8.66D-01 E= -1855.52677119531 Delta-E= -0.000000404511 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1855.52677119531 IErMin=14 ErrMin= 7.38D-06 ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 8.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04 0.595D-04-0.578D-04 0.515D-06 0.568D-04 0.716D-03 Coeff-Com: 0.955D-03-0.152D-03-0.502D-02-0.243D-01-0.199D-01 0.752D-01 Coeff-Com: 0.250D+00 0.722D+00 Coeff: -0.396D-04 0.595D-04-0.578D-04 0.515D-06 0.568D-04 0.716D-03 Coeff: 0.955D-03-0.152D-03-0.502D-02-0.243D-01-0.199D-01 0.752D-01 Coeff: 0.250D+00 0.722D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=5.90D-04 DE=-4.05D-07 OVMax= 3.26D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.03D+00 CP: 1.32D+00 9.94D-01 8.66D-01 9.94D-01 E= -1855.52677120884 Delta-E= -0.000000013534 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1855.52677120884 IErMin=15 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-06 0.248D-05-0.229D-05-0.173D-06-0.446D-05 0.267D-03 Coeff-Com: 0.367D-03 0.175D-03-0.655D-03-0.524D-02-0.134D-01-0.410D-03 Coeff-Com: 0.608D-01 0.381D+00 0.577D+00 Coeff: -0.810D-06 0.248D-05-0.229D-05-0.173D-06-0.446D-05 0.267D-03 Coeff: 0.367D-03 0.175D-03-0.655D-03-0.524D-02-0.134D-01-0.410D-03 Coeff: 0.608D-01 0.381D+00 0.577D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=5.67D-05 DE=-1.35D-08 OVMax= 5.35D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.03D+00 CP: 1.31D+00 9.93D-01 8.51D-01 1.01D+00 9.31D-01 E= -1855.52677120960 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.52677120960 IErMin=16 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-06 0.165D-05 0.208D-05 0.122D-06-0.563D-05 0.556D-04 Coeff-Com: 0.812D-04 0.601D-04 0.728D-04-0.370D-03-0.375D-02-0.505D-02 Coeff-Com: 0.941D-02 0.117D+00 0.276D+00 0.606D+00 Coeff: -0.595D-06 0.165D-05 0.208D-05 0.122D-06-0.563D-05 0.556D-04 Coeff: 0.812D-04 0.601D-04 0.728D-04-0.370D-03-0.375D-02-0.505D-02 Coeff: 0.941D-02 0.117D+00 0.276D+00 0.606D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=2.50D-05 DE=-7.60D-10 OVMax= 1.91D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.03D+00 CP: 1.32D+00 9.91D-01 8.58D-01 1.03D+00 9.45D-01 CP: 8.67D-01 E= -1855.52677120969 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1855.52677120969 IErMin=17 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 7.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-06 0.123D-05 0.141D-05 0.743D-07-0.252D-05-0.186D-05 Coeff-Com: 0.981D-06 0.140D-04 0.108D-03 0.351D-03-0.544D-03-0.257D-02 Coeff-Com: -0.148D-02 0.186D-01 0.776D-01 0.301D+00 0.607D+00 Coeff: -0.671D-06 0.123D-05 0.141D-05 0.743D-07-0.252D-05-0.186D-05 Coeff: 0.981D-06 0.140D-04 0.108D-03 0.351D-03-0.544D-03-0.257D-02 Coeff: -0.148D-02 0.186D-01 0.776D-01 0.301D+00 0.607D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.91D-06 DE=-9.00D-11 OVMax= 4.95D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.03D+00 CP: 1.31D+00 9.91D-01 8.60D-01 1.03D+00 9.50D-01 CP: 8.96D-01 1.02D+00 E= -1855.52677120970 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1855.52677120970 IErMin=18 ErrMin= 1.31D-08 ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-07 0.965D-07 0.576D-06 0.839D-09-0.357D-06-0.917D-05 Coeff-Com: -0.119D-04 0.177D-05 0.400D-04 0.193D-03 0.185D-03-0.515D-03 Coeff-Com: -0.215D-02-0.101D-01-0.117D-01 0.216D-01 0.207D+00 0.796D+00 Coeff: -0.596D-07 0.965D-07 0.576D-06 0.839D-09-0.357D-06-0.917D-05 Coeff: -0.119D-04 0.177D-05 0.400D-04 0.193D-03 0.185D-03-0.515D-03 Coeff: -0.215D-02-0.101D-01-0.117D-01 0.216D-01 0.207D+00 0.796D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.70D-06 DE=-7.28D-12 OVMax= 3.50D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 5.71D-09 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.03D+00 CP: 1.31D+00 9.91D-01 8.58D-01 1.03D+00 9.57D-01 CP: 9.25D-01 1.09D+00 9.84D-01 E= -1855.52677120946 Delta-E= 0.000000000246 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1855.52677120970 IErMin=18 ErrMin= 1.31D-08 ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 4.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-07-0.127D-06 0.132D-06 0.892D-09 0.166D-07-0.284D-05 Coeff-Com: -0.373D-05 0.553D-06 0.478D-05 0.326D-04 0.732D-04 0.612D-04 Coeff-Com: -0.445D-03-0.474D-02-0.108D-01-0.211D-01 0.641D-02 0.263D+00 Coeff-Com: 0.768D+00 Coeff: 0.938D-07-0.127D-06 0.132D-06 0.892D-09 0.166D-07-0.284D-05 Coeff: -0.373D-05 0.553D-06 0.478D-05 0.326D-04 0.732D-04 0.612D-04 Coeff: -0.445D-03-0.474D-02-0.108D-01-0.211D-01 0.641D-02 0.263D+00 Coeff: 0.768D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.92D-09 MaxDP=1.24D-06 DE= 2.46D-10 OVMax= 1.05D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 6.86D-09 CP: 4.98D-01 1.72D+00 8.19D-01 -6.42D-05 2.95D-01 CP: 6.63D-01 7.69D-01 7.89D-01 1.08D+00 1.03D+00 CP: 1.31D+00 9.91D-01 8.59D-01 1.03D+00 9.59D-01 CP: 9.36D-01 1.12D+00 1.09D+00 7.56D-01 E= -1855.52677120993 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 5.98D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1855.52677120993 IErMin=20 ErrMin= 5.98D-09 ErrMax= 5.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-14 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-07-0.754D-07-0.923D-08-0.217D-08 0.522D-07-0.581D-06 Coeff-Com: -0.762D-06-0.830D-07-0.962D-06 0.230D-05 0.309D-04 0.969D-04 Coeff-Com: -0.471D-05-0.142D-02-0.424D-02-0.125D-01-0.182D-01 0.501D-01 Coeff-Com: 0.404D+00 0.582D+00 Coeff: 0.512D-07-0.754D-07-0.923D-08-0.217D-08 0.522D-07-0.581D-06 Coeff: -0.762D-06-0.830D-07-0.962D-06 0.230D-05 0.309D-04 0.969D-04 Coeff: -0.471D-05-0.142D-02-0.424D-02-0.125D-01-0.182D-01 0.501D-01 Coeff: 0.404D+00 0.582D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.38D-06 DE=-4.77D-10 OVMax= 4.42D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1855.52677121133 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 5.38D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1855.52677121133 IErMin=20 ErrMin= 5.38D-09 ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-14 BMatP= 2.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-07-0.779D-07-0.126D-07 0.460D-07-0.536D-06-0.697D-06 Coeff-Com: 0.120D-08-0.615D-06 0.283D-05 0.304D-04 0.941D-04-0.234D-05 Coeff-Com: -0.135D-02-0.406D-02-0.120D-01-0.178D-01 0.473D-01 0.391D+00 Coeff-Com: 0.567D+00 0.295D-01 Coeff: 0.529D-07-0.779D-07-0.126D-07 0.460D-07-0.536D-06-0.697D-06 Coeff: 0.120D-08-0.615D-06 0.283D-05 0.304D-04 0.941D-04-0.234D-05 Coeff: -0.135D-02-0.406D-02-0.120D-01-0.178D-01 0.473D-01 0.391D+00 Coeff: 0.567D+00 0.295D-01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=1.15D-06 DE=-1.40D-09 OVMax= 3.90D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 4.92D-09 CP: 1.00D+00 E= -1855.52677121138 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 5.22D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1855.52677121138 IErMin=20 ErrMin= 5.22D-09 ErrMax= 5.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-14 BMatP= 2.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.24D-17 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.25D-17 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.59D-17 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.63D-17 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.67D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.537D-06-0.678D-07 0.724D-06 0.141D-04 0.705D-04 0.457D-04 Coeff-Com: -0.710D-03-0.243D-02-0.766D-02-0.125D-01 0.405D-01 0.359D+00 Coeff-Com: 0.579D+00-0.233D+00 0.277D+00 Coeff: 0.537D-06-0.678D-07 0.724D-06 0.141D-04 0.705D-04 0.457D-04 Coeff: -0.710D-03-0.243D-02-0.766D-02-0.125D-01 0.405D-01 0.359D+00 Coeff: 0.579D+00-0.233D+00 0.277D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.37D-09 MaxDP=3.70D-07 DE=-4.82D-11 OVMax= 8.80D-09 Error on total polarization charges = 0.06621 SCF Done: E(RM06) = -1855.52677121 A.U. after 22 cycles NFock= 22 Conv=0.24D-08 -V/T= 2.0326 KE= 1.796923985217D+03 PE=-1.207980806947D+04 EE= 4.563629173690D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.97 (included in total energy above) Leave Link 502 at Thu Feb 1 23:28:38 2018, MaxMem= 6442450944 cpu: 25838.5 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Feb 1 23:28:38 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 -- -77.22874 -77.22818 -19.22810 -19.13702 -14.40082 Alpha occ. eigenvalues -- -14.37098 -10.31342 -10.30222 -10.26289 -10.26289 Alpha occ. eigenvalues -- -10.24704 -10.24349 -10.24223 -10.24208 -10.24198 Alpha occ. eigenvalues -- -10.23685 -10.23538 -10.23369 -10.22423 -10.22287 Alpha occ. eigenvalues -- -10.22246 -10.22122 -10.22119 -10.22098 -10.22023 Alpha occ. eigenvalues -- -10.21866 -6.65828 -6.65769 -4.77696 -4.77641 Alpha occ. eigenvalues -- -4.77637 -4.77579 -4.77368 -4.77304 -3.46532 Alpha occ. eigenvalues -- -2.25112 -2.23686 -2.22962 -1.09547 -1.00983 Alpha occ. eigenvalues -- -0.93891 -0.91709 -0.82277 -0.81846 -0.79263 Alpha occ. eigenvalues -- -0.79159 -0.78553 -0.74070 -0.71378 -0.69348 Alpha occ. eigenvalues -- -0.69258 -0.69003 -0.68784 -0.67405 -0.66379 Alpha occ. eigenvalues -- -0.65766 -0.61185 -0.60319 -0.59163 -0.59031 Alpha occ. eigenvalues -- -0.56671 -0.55120 -0.53511 -0.53366 -0.50118 Alpha occ. eigenvalues -- -0.49684 -0.49146 -0.48399 -0.47483 -0.47117 Alpha occ. eigenvalues -- -0.46885 -0.45965 -0.45785 -0.45686 -0.45251 Alpha occ. eigenvalues -- -0.44543 -0.43581 -0.43349 -0.42815 -0.42691 Alpha occ. eigenvalues -- -0.42425 -0.41878 -0.41549 -0.41357 -0.41109 Alpha occ. eigenvalues -- -0.40829 -0.40699 -0.40308 -0.39785 -0.39297 Alpha occ. eigenvalues -- -0.39144 -0.38706 -0.38663 -0.38614 -0.38087 Alpha occ. eigenvalues -- -0.37331 -0.36762 -0.36568 -0.36098 -0.35813 Alpha occ. eigenvalues -- -0.35669 -0.35480 -0.35336 -0.34902 -0.34790 Alpha occ. eigenvalues -- -0.34592 -0.34321 -0.32592 -0.31592 -0.31349 Alpha occ. eigenvalues -- -0.30385 -0.30058 -0.29664 -0.27937 -0.25389 Alpha occ. eigenvalues -- -0.25290 -0.24242 -0.22278 -0.21524 -0.20721 Alpha occ. eigenvalues -- -0.20428 Alpha virt. eigenvalues -- -0.03142 -0.02902 -0.02737 -0.02601 -0.02114 Alpha virt. eigenvalues -- -0.01099 -0.01027 -0.01001 -0.00595 -0.00502 Alpha virt. eigenvalues -- 0.00348 0.00534 0.00801 0.00880 0.01171 Alpha virt. eigenvalues -- 0.01568 0.01861 0.01970 0.02702 0.02958 Alpha virt. eigenvalues -- 0.03090 0.03321 0.03458 0.03720 0.03897 Alpha virt. eigenvalues -- 0.04049 0.04218 0.04384 0.04798 0.05027 Alpha virt. eigenvalues -- 0.05089 0.05749 0.06034 0.06240 0.06596 Alpha virt. eigenvalues -- 0.07005 0.07076 0.07133 0.07332 0.07504 Alpha virt. eigenvalues -- 0.07652 0.07929 0.08294 0.08497 0.08596 Alpha virt. eigenvalues -- 0.08755 0.08998 0.09250 0.09319 0.09848 Alpha virt. eigenvalues -- 0.09931 0.10093 0.10188 0.10351 0.10700 Alpha virt. eigenvalues -- 0.10784 0.11117 0.11372 0.11484 0.11628 Alpha virt. eigenvalues -- 0.11722 0.12108 0.12325 0.12560 0.12629 Alpha virt. eigenvalues -- 0.12930 0.13380 0.13577 0.13814 0.14224 Alpha virt. eigenvalues -- 0.14263 0.14662 0.14897 0.14945 0.15041 Alpha virt. eigenvalues -- 0.15182 0.15517 0.15644 0.15970 0.16022 Alpha virt. eigenvalues -- 0.16257 0.16512 0.16996 0.17114 0.17338 Alpha virt. eigenvalues -- 0.17485 0.17785 0.18010 0.18135 0.18276 Alpha virt. eigenvalues -- 0.18482 0.18632 0.18938 0.19018 0.19333 Alpha virt. eigenvalues -- 0.19427 0.19504 0.19762 0.19907 0.20034 Alpha virt. eigenvalues -- 0.20279 0.20429 0.20696 0.21009 0.21194 Alpha virt. eigenvalues -- 0.21271 0.21431 0.21674 0.21839 0.22102 Alpha virt. eigenvalues -- 0.22127 0.22271 0.22372 0.22631 0.22884 Alpha virt. eigenvalues -- 0.23050 0.23328 0.23450 0.23791 0.24038 Alpha virt. eigenvalues -- 0.24277 0.24530 0.24759 0.25015 0.25241 Alpha virt. eigenvalues -- 0.25259 0.25456 0.25653 0.25708 0.25882 Alpha virt. eigenvalues -- 0.26407 0.26520 0.26858 0.27024 0.27244 Alpha virt. eigenvalues -- 0.27816 0.27973 0.28136 0.28535 0.28589 Alpha virt. eigenvalues -- 0.28708 0.29010 0.29652 0.29835 0.30049 Alpha virt. eigenvalues -- 0.30312 0.30497 0.30653 0.31089 0.31229 Alpha virt. eigenvalues -- 0.31564 0.31796 0.31969 0.32370 0.32761 Alpha virt. eigenvalues -- 0.33191 0.33373 0.33699 0.33958 0.34538 Alpha virt. eigenvalues -- 0.34980 0.35388 0.35593 0.36285 0.36402 Alpha virt. eigenvalues -- 0.37260 0.37657 0.37759 0.38168 0.38442 Alpha virt. eigenvalues -- 0.38998 0.39665 0.40414 0.40552 0.40976 Alpha virt. eigenvalues -- 0.41350 0.41934 0.42328 0.42805 0.43263 Alpha virt. eigenvalues -- 0.43518 0.43966 0.44381 0.44453 0.44775 Alpha virt. eigenvalues -- 0.45455 0.46119 0.46147 0.46684 0.47282 Alpha virt. eigenvalues -- 0.47430 0.47790 0.48202 0.48897 0.49227 Alpha virt. eigenvalues -- 0.49685 0.49873 0.50303 0.51155 0.51744 Alpha virt. eigenvalues -- 0.52080 0.52365 0.53084 0.53413 0.53478 Alpha virt. eigenvalues -- 0.53848 0.54216 0.54869 0.55466 0.55730 Alpha virt. eigenvalues -- 0.56342 0.56812 0.57080 0.57406 0.57665 Alpha virt. eigenvalues -- 0.58033 0.58287 0.58812 0.59130 0.59306 Alpha virt. eigenvalues -- 0.59561 0.59889 0.60385 0.60532 0.61053 Alpha virt. eigenvalues -- 0.61326 0.61572 0.61930 0.62368 0.63000 Alpha virt. eigenvalues -- 0.63066 0.63587 0.63797 0.64321 0.64650 Alpha virt. eigenvalues -- 0.65209 0.65417 0.65771 0.66283 0.66727 Alpha virt. eigenvalues -- 0.67195 0.67247 0.67623 0.67853 0.68255 Alpha virt. eigenvalues -- 0.68784 0.69001 0.69071 0.69536 0.69577 Alpha virt. eigenvalues -- 0.69836 0.70035 0.70742 0.71060 0.71442 Alpha virt. eigenvalues -- 0.71553 0.71814 0.72129 0.72246 0.72563 Alpha virt. eigenvalues -- 0.73098 0.73283 0.73714 0.73837 0.74188 Alpha virt. eigenvalues -- 0.74439 0.74784 0.75098 0.75528 0.75857 Alpha virt. eigenvalues -- 0.76455 0.76971 0.77064 0.77103 0.77364 Alpha virt. eigenvalues -- 0.78142 0.78276 0.78481 0.78602 0.79207 Alpha virt. eigenvalues -- 0.79297 0.80064 0.80430 0.80786 0.80812 Alpha virt. eigenvalues -- 0.82155 0.82478 0.82635 0.82851 0.83480 Alpha virt. eigenvalues -- 0.83707 0.84191 0.84891 0.85606 0.85996 Alpha virt. eigenvalues -- 0.86416 0.87350 0.87857 0.88378 0.89052 Alpha virt. eigenvalues -- 0.89593 0.89980 0.90294 0.91085 0.93014 Alpha virt. eigenvalues -- 0.93746 0.94607 0.94978 0.95633 0.96308 Alpha virt. eigenvalues -- 0.97065 0.97320 0.98233 0.99100 0.99507 Alpha virt. eigenvalues -- 1.00182 1.00583 1.01195 1.02000 1.02664 Alpha virt. eigenvalues -- 1.03523 1.03623 1.04302 1.04530 1.05299 Alpha virt. eigenvalues -- 1.06028 1.06696 1.07986 1.08586 1.08687 Alpha virt. eigenvalues -- 1.10492 1.10806 1.11387 1.12180 1.12966 Alpha virt. eigenvalues -- 1.13974 1.15944 1.16420 1.17277 1.17528 Alpha virt. eigenvalues -- 1.18202 1.19255 1.20558 1.21628 1.22095 Alpha virt. eigenvalues -- 1.23362 1.23836 1.24533 1.25309 1.25930 Alpha virt. eigenvalues -- 1.26421 1.27288 1.28975 1.29675 1.30505 Alpha virt. eigenvalues -- 1.31299 1.31986 1.32998 1.33486 1.34341 Alpha virt. eigenvalues -- 1.35068 1.35642 1.36872 1.37039 1.38502 Alpha virt. eigenvalues -- 1.39486 1.40052 1.41056 1.41495 1.42020 Alpha virt. eigenvalues -- 1.43000 1.43256 1.43737 1.44746 1.45020 Alpha virt. eigenvalues -- 1.45668 1.46334 1.46783 1.47106 1.47444 Alpha virt. eigenvalues -- 1.47651 1.48581 1.48965 1.49367 1.49611 Alpha virt. eigenvalues -- 1.50260 1.50373 1.50766 1.51231 1.51638 Alpha virt. eigenvalues -- 1.52083 1.52220 1.52537 1.53021 1.53890 Alpha virt. eigenvalues -- 1.54395 1.54741 1.55335 1.55764 1.56493 Alpha virt. eigenvalues -- 1.56568 1.57364 1.57663 1.58320 1.58794 Alpha virt. eigenvalues -- 1.59444 1.59711 1.59997 1.60307 1.60481 Alpha virt. eigenvalues -- 1.60929 1.61262 1.61315 1.61710 1.62076 Alpha virt. eigenvalues -- 1.62524 1.63041 1.63729 1.64007 1.64404 Alpha virt. eigenvalues -- 1.64662 1.64961 1.65308 1.65654 1.65979 Alpha virt. eigenvalues -- 1.66891 1.67192 1.67528 1.67714 1.68905 Alpha virt. eigenvalues -- 1.69126 1.69318 1.69769 1.70137 1.70284 Alpha virt. eigenvalues -- 1.70857 1.71328 1.71722 1.72118 1.72216 Alpha virt. eigenvalues -- 1.72965 1.73217 1.73630 1.74491 1.74793 Alpha virt. eigenvalues -- 1.75046 1.75887 1.76328 1.76662 1.77155 Alpha virt. eigenvalues -- 1.78033 1.78982 1.79238 1.79438 1.79628 Alpha virt. eigenvalues -- 1.79939 1.80331 1.80973 1.81072 1.81702 Alpha virt. eigenvalues -- 1.82284 1.83255 1.83315 1.83873 1.84466 Alpha virt. eigenvalues -- 1.84850 1.85428 1.86189 1.86921 1.87383 Alpha virt. eigenvalues -- 1.87795 1.89047 1.89741 1.90362 1.90879 Alpha virt. eigenvalues -- 1.91678 1.92261 1.93027 1.94028 1.94997 Alpha virt. eigenvalues -- 1.95228 1.95727 1.96212 1.96798 1.97182 Alpha virt. eigenvalues -- 1.98190 1.99101 1.99924 2.00640 2.00810 Alpha virt. eigenvalues -- 2.02553 2.03252 2.03683 2.04506 2.05135 Alpha virt. eigenvalues -- 2.06132 2.06341 2.07238 2.08034 2.08440 Alpha virt. eigenvalues -- 2.09214 2.09361 2.10040 2.10597 2.11599 Alpha virt. eigenvalues -- 2.11850 2.12217 2.12545 2.13604 2.14265 Alpha virt. eigenvalues -- 2.14285 2.15891 2.16991 2.17126 2.17504 Alpha virt. eigenvalues -- 2.18284 2.19027 2.19589 2.20623 2.21670 Alpha virt. eigenvalues -- 2.21895 2.22300 2.22883 2.23709 2.24190 Alpha virt. eigenvalues -- 2.24672 2.26392 2.27178 2.27556 2.28686 Alpha virt. eigenvalues -- 2.29293 2.29979 2.31272 2.31901 2.32375 Alpha virt. eigenvalues -- 2.32975 2.33211 2.33870 2.34423 2.34525 Alpha virt. eigenvalues -- 2.36959 2.37705 2.38809 2.39103 2.39881 Alpha virt. eigenvalues -- 2.40509 2.40997 2.41767 2.42538 2.43016 Alpha virt. eigenvalues -- 2.43683 2.44401 2.44703 2.45521 2.46394 Alpha virt. eigenvalues -- 2.46680 2.47009 2.47584 2.47684 2.48156 Alpha virt. eigenvalues -- 2.48344 2.48972 2.49360 2.49913 2.50352 Alpha virt. eigenvalues -- 2.50519 2.50848 2.51071 2.51597 2.51695 Alpha virt. eigenvalues -- 2.52229 2.52498 2.52516 2.53030 2.53415 Alpha virt. eigenvalues -- 2.53623 2.54061 2.55195 2.56412 2.57220 Alpha virt. eigenvalues -- 2.58078 2.59020 2.59369 2.59689 2.60105 Alpha virt. eigenvalues -- 2.60502 2.61156 2.61561 2.61644 2.62510 Alpha virt. eigenvalues -- 2.62805 2.63146 2.64118 2.64562 2.65134 Alpha virt. eigenvalues -- 2.65786 2.66157 2.66756 2.66943 2.67728 Alpha virt. eigenvalues -- 2.68001 2.69060 2.69406 2.69614 2.70342 Alpha virt. eigenvalues -- 2.71173 2.71315 2.71858 2.72511 2.73020 Alpha virt. eigenvalues -- 2.73792 2.74419 2.75626 2.76896 2.77490 Alpha virt. eigenvalues -- 2.78509 2.79185 2.79539 2.80566 2.80888 Alpha virt. eigenvalues -- 2.81106 2.82151 2.83311 2.83932 2.85035 Alpha virt. eigenvalues -- 2.85715 2.86456 2.86983 2.88145 2.88821 Alpha virt. eigenvalues -- 2.89351 2.90087 2.90467 2.91797 2.92790 Alpha virt. eigenvalues -- 2.93300 2.93765 2.94266 2.94938 2.95803 Alpha virt. eigenvalues -- 2.96894 2.97448 2.98505 2.98666 2.99984 Alpha virt. eigenvalues -- 3.00923 3.01604 3.02872 3.03486 3.04929 Alpha virt. eigenvalues -- 3.08019 3.10952 3.12444 3.15449 3.16404 Alpha virt. eigenvalues -- 3.17205 3.18530 3.19939 3.21145 3.22119 Alpha virt. eigenvalues -- 3.23916 3.25324 3.27405 3.27817 3.29504 Alpha virt. eigenvalues -- 3.30658 3.31167 3.32626 3.35746 3.38154 Alpha virt. eigenvalues -- 3.38950 3.40260 3.43116 3.43988 3.44774 Alpha virt. eigenvalues -- 3.48274 3.48796 3.49768 3.50461 3.57109 Alpha virt. eigenvalues -- 3.60701 3.62271 3.62601 3.66662 3.67420 Alpha virt. eigenvalues -- 3.69095 3.69521 3.70419 3.71164 3.71337 Alpha virt. eigenvalues -- 3.72651 3.72701 3.73228 3.73637 3.73967 Alpha virt. eigenvalues -- 3.74451 3.75056 3.75724 3.76540 3.77007 Alpha virt. eigenvalues -- 3.77239 3.77519 3.77872 3.77977 3.78084 Alpha virt. eigenvalues -- 3.78503 3.78882 3.79247 3.80794 3.86149 Alpha virt. eigenvalues -- 3.91395 4.02100 4.03478 4.03627 4.04684 Alpha virt. eigenvalues -- 4.06252 4.06805 4.09840 4.13965 4.14611 Alpha virt. eigenvalues -- 4.16470 4.24355 4.24819 4.26291 4.26464 Alpha virt. eigenvalues -- 4.27876 4.33199 4.36385 4.54684 4.79919 Alpha virt. eigenvalues -- 4.84303 4.92447 4.93064 5.20562 5.25468 Alpha virt. eigenvalues -- 5.28422 5.35073 5.82139 5.87265 6.02410 Alpha virt. eigenvalues -- 6.03173 6.03678 6.03968 6.05744 6.13826 Alpha virt. eigenvalues -- 6.16619 7.41100 7.42199 14.35330 14.36840 Alpha virt. eigenvalues -- 14.38597 14.40885 14.43326 14.46015 23.81916 Alpha virt. eigenvalues -- 23.82905 23.83521 23.84783 23.85470 23.87466 Alpha virt. eigenvalues -- 23.88638 23.91958 23.92680 23.94213 23.94666 Alpha virt. eigenvalues -- 23.95777 23.96205 23.96546 23.96783 23.97341 Alpha virt. eigenvalues -- 23.98403 23.99071 23.99966 24.00325 35.57057 Alpha virt. eigenvalues -- 35.60579 49.98307 50.03948 85.57818 94.91767 Alpha virt. eigenvalues -- 94.94508 95.12563 163.57632 163.59046 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.887665 2 H 0.078088 3 P 1.298144 4 P 1.984621 5 O -0.225306 6 O -0.435312 7 N -0.191435 8 H 0.326842 9 N 0.075264 10 C -0.507834 11 C -0.394210 12 H 0.218980 13 H 0.210783 14 C -0.350183 15 H 0.192354 16 H 0.171067 17 C -0.499980 18 H 0.167597 19 H 0.199453 20 C -0.229243 21 H 0.204704 22 H 0.199318 23 C -0.335053 24 H 0.187472 25 C -0.383210 26 H 0.165869 27 H 0.144585 28 H 0.149745 29 C -0.446506 30 H 0.167221 31 H 0.138183 32 H 0.164044 33 C -0.322478 34 H 0.166356 35 C -0.423931 36 H 0.150181 37 H 0.145487 38 H 0.169109 39 C -0.349476 40 H 0.173839 41 H 0.166869 42 H 0.165418 43 C -0.392744 44 H 0.170090 45 C -0.300714 46 H 0.153955 47 H 0.148437 48 H 0.167626 49 C -0.332137 50 H 0.160823 51 H 0.140791 52 H 0.168124 53 C -1.184004 54 H 0.209466 55 C -0.377116 56 H 0.161826 57 H 0.169634 58 H 0.172026 59 C -0.450060 60 H 0.170507 61 H 0.145359 62 H 0.162049 63 C -0.675605 64 H 0.075467 65 H 0.295366 66 C -0.282761 67 H 0.169226 68 H 0.155501 69 H 0.154292 70 C -0.244039 71 H 0.141464 72 H 0.191788 73 H 0.155590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.809577 3 P 1.298144 4 P 1.984621 5 O -0.225306 6 O -0.435312 7 N 0.135407 9 N 0.075264 10 C -0.507834 11 C 0.035554 14 C 0.013239 17 C -0.132930 20 C 0.174779 23 C -0.147581 25 C 0.076989 29 C 0.022942 33 C -0.156122 35 C 0.040845 39 C 0.156650 43 C -0.222654 45 C 0.169304 49 C 0.137600 53 C -0.974538 55 C 0.126371 59 C 0.027855 63 C -0.304773 66 C 0.196259 70 C 0.244803 Electronic spatial extent (au): = 10967.4819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2229 Y= -2.5703 Z= 2.6954 Tot= 3.7311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.9494 YY= -203.0072 ZZ= -205.3610 XY= -1.5268 XZ= -1.3849 YZ= -14.2562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.1565 YY= -9.9014 ZZ= -12.2552 XY= -1.5268 XZ= -1.3849 YZ= -14.2562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.0385 YYY= -19.2160 ZZZ= 56.2818 XYY= 11.9435 XXY= -6.5109 XXZ= 4.1658 XZZ= 2.2528 YZZ= -16.0670 YYZ= -30.0865 XYZ= -0.0100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7535.7136 YYYY= -4628.7073 ZZZZ= -2905.9957 XXXY= 18.7831 XXXZ= -9.4864 YYYX= -10.6625 YYYZ= -70.8399 ZZZX= -11.9949 ZZZY= -61.3482 XXYY= -1965.5791 XXZZ= -1716.3494 YYZZ= -1297.9584 XXYZ= -3.3680 YYXZ= 5.0014 ZZXY= 9.4346 N-N= 3.863728139347D+03 E-N=-1.207980807053D+04 KE= 1.796923985217D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Feb 1 23:28:40 2018, MaxMem= 6442450944 cpu: 14.5 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l9999.exe) 1\1\GINC-COMPUTE-31-5\SP\RM06\GenECP\C20H46Fe1N2O2P2\LLUISAS\01-Feb-20 18\0\\#p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFu ran) M06/genecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3 LYP D3 singlet\\0,1\Fe,0,-0.187314,-0.343149,-0.082949\H,0,-0.438757,- 1.843285,0.050531\P,0,-2.36798,-0.066274,0.15467\P,0,1.971569,-0.80788 9,0.090869\O,0,-0.253912,-0.510308,-2.962116\O,0,-0.011267,2.56486,1.7 52081\N,0,-0.148787,-0.180748,1.97441\H,0,-0.067972,0.85591,2.070074\N ,0,1.456121,2.999162,-0.00841\C,0,-0.225538,-0.435198,-1.791181\C,0,-2 .578187,0.095495,1.991038\H,0,-2.569267,1.169694,2.22225\H,0,-3.53259, -0.314569,2.345075\C,0,-1.396085,-0.579628,2.65566\H,0,-1.342162,-0.31 1559,3.723688\H,0,-1.475503,-1.673919,2.592997\C,0,1.016396,-0.782377, 2.65029\H,0,0.851024,-1.866932,2.701643\H,0,1.079717,-0.41071,3.685837 \C,0,2.280941,-0.461729,1.882817\H,0,3.151212,-0.997952,2.283435\H,0,2 .491975,0.617061,1.949858\C,0,-3.555838,-1.423938,-0.319164\H,0,-4.558 955,-1.025399,-0.10086\C,0,-3.352017,-2.682369,0.515593\H,0,-4.074331, -3.449377,0.204801\H,0,-3.500779,-2.509571,1.588394\H,0,-2.344987,-3.0 96996,0.371464\C,0,-3.457333,-1.755703,-1.802728\H,0,-2.469424,-2.1710 29,-2.043591\H,0,-3.622621,-0.885729,-2.449636\H,0,-4.207405,-2.512484 ,-2.069353\C,0,-3.144681,1.522812,-0.449707\H,0,-2.652197,2.261895,0.2 04183\C,0,-2.781531,1.872795,-1.886801\H,0,-3.233444,1.180212,-2.60890 4\H,0,-1.697041,1.865539,-2.049609\H,0,-3.150009,2.879437,-2.127918\C, 0,-4.648533,1.609638,-0.220514\H,0,-4.996223,2.634527,-0.407831\H,0,-4 .937348,1.347249,0.805494\H,0,-5.198505,0.951707,-0.907116\C,0,2.56822 ,-2.551719,-0.217065\H,0,3.66785,-2.488482,-0.261569\C,0,2.183552,-3.5 10296,0.903497\H,0,1.091595,-3.568098,1.016373\H,0,2.617344,-3.232613, 1.871406\H,0,2.540611,-4.520629,0.662099\C,0,2.039281,-3.078375,-1.547 461\H,0,2.445056,-4.080642,-1.740931\H,0,2.303179,-2.443551,-2.400277\ H,0,0.943932,-3.158666,-1.51915\C,0,3.241964,0.282464,-0.729016\H,0,2. 819585,1.279814,-0.525957\C,0,4.630738,0.202965,-0.105721\H,0,5.076656 ,-0.795337,-0.218807\H,0,4.633865,0.456631,0.960844\H,0,5.301632,0.913 071,-0.609703\C,0,3.320224,0.087381,-2.238199\H,0,3.92327,0.889644,-2. 685386\H,0,2.336029,0.105445,-2.721414\H,0,3.811433,-0.861022,-2.49647 8\C,0,0.184054,2.585163,0.491433\H,0,-0.633203,2.977856,-0.163662\H,0, 0.093128,1.316768,-0.043896\C,0,1.492334,3.333062,-1.406686\H,0,2.5314 06,3.365245,-1.762241\H,0,0.966983,2.56032,-1.988172\H,0,1.026665,4.31 1137,-1.632764\C,0,2.349558,3.731864,0.850609\H,0,2.220104,4.827322,0. 762913\H,0,2.162232,3.44958,1.890224\H,0,3.397563,3.497646,0.60334\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-1855.5267712\RMSD=2.366e-09\Dipol e=0.0876796,-1.01122,1.0604459\Quadrupole=16.4728308,-7.3614246,-9.111 4062,-1.1351582,-1.0296413,-10.5991371\PG=C01 [X(C20H46Fe1N2O2P2)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 7 hours 14 minutes 51.6 seconds. File lengths (MBytes): RWF= 825 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 1 23:28:40 2018.