Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/657616/Gau-7084.inp" -scrdir="/global/work/lluisas/657616/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 7085. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %LindaWorkers=cib5-15 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/H-iPr-Int52-2-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib5-15.ibnet'" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/genecp scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Nov 29 10:35:04 2017, MaxMem= 2097152000 cpu: 1.7 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -0.06375 -0.19361 -0.08819 H -0.151 -1.68892 0.20297 P -2.2687 -0.11886 0.14044 P 2.13894 -0.40025 0.12538 O -0.10183 -0.85577 -2.89418 N -0.02478 0.08833 1.98423 C -0.08708 -0.57241 -1.75615 C -2.46327 0.33247 1.92832 H -2.4593 1.43131 1.98171 H -3.41446 -0.01484 2.35288 C -1.27769 -0.22947 2.68733 H -1.24555 0.16753 3.71527 H -1.34713 -1.3236 2.76378 C 1.12245 -0.5397 2.66115 H 0.96347 -1.62748 2.64911 H 1.15719 -0.22319 3.71706 C 2.40654 -0.16628 1.94664 H 3.26193 -0.74266 2.32216 H 2.62129 0.89958 2.10481 C -3.31286 -1.65134 -0.06552 H -4.35584 -1.32675 0.07393 C -3.00251 -2.71194 0.98387 H -3.61316 -3.60491 0.7928 H -3.22578 -2.37812 2.0042 H -1.94787 -3.01781 0.94252 C -3.14873 -2.23863 -1.46211 H -2.11912 -2.58909 -1.61536 H -3.38047 -1.52335 -2.26002 H -3.8153 -3.10233 -1.58873 C -3.21507 1.25439 -0.70156 H -2.74625 2.14004 -0.24524 C -2.97301 1.33281 -2.20369 H -3.43941 0.49663 -2.74066 H -1.90589 1.33682 -2.45278 H -3.41414 2.25614 -2.60368 C -4.70607 1.27326 -0.38883 H -5.15134 2.21008 -0.7508 H -4.91774 1.20369 0.68581 H -5.23358 0.45217 -0.89342 C 3.00451 -2.01335 -0.23718 H 4.06991 -1.82631 -0.02952 C 2.53358 -3.13709 0.67813 H 1.46139 -3.33559 0.54533 H 2.71465 -2.92783 1.7393 H 3.07477 -4.0609 0.43206 C 2.83965 -2.4274 -1.69408 H 3.16703 -1.65648 -2.40176 H 1.78944 -2.6603 -1.91448 C 3.23107 0.9371 -0.58827 H 2.89179 1.8154 -0.01596 C 4.71753 0.73276 -0.32387 H 5.1264 -0.08536 -0.93261 H 4.93517 0.51239 0.72932 H 5.27381 1.6418 -0.59041 C 2.96724 1.22407 -2.06081 H 3.52093 2.12205 -2.36829 H 1.90415 1.40486 -2.25646 H 3.29752 0.40213 -2.7095 H 0.13208 1.11292 2.01604 H 3.42751 -3.33301 -1.89623 C 0.49558 2.85353 0.40762 N 0.02769 1.86226 -0.34385 O 0.7067 2.7807 1.64885 N 0.83699 4.06151 -0.22379 H 0.38993 4.26304 -1.11001 H 0.85143 4.85358 0.40684 H -0.05398 2.14631 -1.31579 NAtoms= 67 NQM= 67 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 14 12 12 1 1 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 2 0 0 1 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.4037610 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 7.0000000 6.0000000 6.0000000 1.0000000 1.0000000 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 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 1 1 12 1 1 12 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 1 1 1 0 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 1 1 12 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 IAtWgt= 12 14 16 14 1 1 1 AtmWgt= 12.0000000 14.0030740 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 0 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 7.0000000 8.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Nov 29 10:35:04 2017, MaxMem= 2097152000 cpu: 1.5 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C18H41FeN3O2P2 Framework group C1[X(C18H41FeN3O2P2)] Deg. of freedom 195 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 -0.063749 -0.193611 -0.088191 2 1 0 -0.151003 -1.688921 0.202974 3 15 0 -2.268698 -0.118857 0.140443 4 15 0 2.138940 -0.400253 0.125377 5 8 0 -0.101834 -0.855769 -2.894181 6 7 0 -0.024781 0.088327 1.984234 7 6 0 -0.087078 -0.572413 -1.756154 8 6 0 -2.463267 0.332473 1.928316 9 1 0 -2.459300 1.431310 1.981712 10 1 0 -3.414462 -0.014840 2.352875 11 6 0 -1.277693 -0.229465 2.687326 12 1 0 -1.245552 0.167529 3.715274 13 1 0 -1.347132 -1.323599 2.763778 14 6 0 1.122450 -0.539696 2.661149 15 1 0 0.963467 -1.627479 2.649106 16 1 0 1.157185 -0.223186 3.717063 17 6 0 2.406539 -0.166283 1.946641 18 1 0 3.261926 -0.742657 2.322164 19 1 0 2.621292 0.899580 2.104813 20 6 0 -3.312861 -1.651342 -0.065524 21 1 0 -4.355840 -1.326751 0.073925 22 6 0 -3.002512 -2.711935 0.983871 23 1 0 -3.613161 -3.604909 0.792801 24 1 0 -3.225778 -2.378115 2.004198 25 1 0 -1.947868 -3.017814 0.942515 26 6 0 -3.148731 -2.238630 -1.462106 27 1 0 -2.119121 -2.589086 -1.615356 28 1 0 -3.380466 -1.523352 -2.260019 29 1 0 -3.815298 -3.102331 -1.588725 30 6 0 -3.215068 1.254389 -0.701563 31 1 0 -2.746250 2.140035 -0.245236 32 6 0 -2.973010 1.332812 -2.203686 33 1 0 -3.439411 0.496633 -2.740661 34 1 0 -1.905894 1.336820 -2.452783 35 1 0 -3.414141 2.256136 -2.603680 36 6 0 -4.706070 1.273261 -0.388832 37 1 0 -5.151342 2.210084 -0.750799 38 1 0 -4.917744 1.203685 0.685809 39 1 0 -5.233581 0.452166 -0.893422 40 6 0 3.004510 -2.013345 -0.237182 41 1 0 4.069911 -1.826313 -0.029515 42 6 0 2.533578 -3.137095 0.678126 43 1 0 1.461387 -3.335592 0.545333 44 1 0 2.714654 -2.927833 1.739298 45 1 0 3.074769 -4.060904 0.432063 46 6 0 2.839652 -2.427397 -1.694079 47 1 0 3.167028 -1.656477 -2.401757 48 1 0 1.789443 -2.660296 -1.914480 49 6 0 3.231070 0.937099 -0.588267 50 1 0 2.891785 1.815400 -0.015958 51 6 0 4.717528 0.732763 -0.323865 52 1 0 5.126403 -0.085359 -0.932608 53 1 0 4.935174 0.512392 0.729322 54 1 0 5.273810 1.641804 -0.590411 55 6 0 2.967244 1.224073 -2.060810 56 1 0 3.520930 2.122052 -2.368287 57 1 0 1.904153 1.404862 -2.256456 58 1 0 3.297516 0.402131 -2.709502 59 1 0 0.132077 1.112922 2.016039 60 1 0 3.427508 -3.333010 -1.896229 61 6 0 0.495577 2.853532 0.407624 62 7 0 0.027691 1.862258 -0.343849 63 8 0 0.706702 2.780698 1.648851 64 7 0 0.836990 4.061508 -0.223788 65 1 0 0.389929 4.263045 -1.110012 66 1 0 0.851428 4.853582 0.406836 67 1 0 -0.053980 2.146306 -1.315787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2378986 0.1476281 0.1334577 Leave Link 202 at Wed Nov 29 10:35:04 2017, MaxMem= 2097152000 cpu: 0.1 (Enter /global/apps/Gaussian/09.d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 1 1.00 Exponent= 6.4220000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8260000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.1350000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0210000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.6300000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.9480000000D+01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.3890000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.7950000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.4000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.2000000000D-02 Coefficients= 1.0000000000D+00 D 3 1.00 Exponent= 3.7080000000D+01 Coefficients= 3.2900000000D-02 Exponent= 1.0100000000D+01 Coefficients= 1.7874180000D-01 Exponent= 3.2200000000D+00 Coefficients= 4.4876570000D-01 D 1 1.00 Exponent= 9.6280000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.2620000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 2.4620000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 7 8 11 14 17 20 22 26 30 32 Centers: 36 40 42 46 49 51 55 61 2 9 Centers: 10 12 13 15 16 18 19 21 23 24 Centers: 25 27 28 29 31 33 34 35 37 38 Centers: 39 41 43 44 45 47 48 50 52 53 Centers: 54 56 57 58 59 60 65 66 67 5 Centers: 63 3 4 6 62 64 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 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 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 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 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 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 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 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 7 No pseudopotential on this center. 63 8 No pseudopotential on this center. 64 7 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 885 symmetry adapted cartesian basis functions of A symmetry. There are 854 symmetry adapted basis functions of A symmetry. 854 basis functions, 1316 primitive gaussians, 885 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3630.2639701493 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= 67 NActive= 67 NUniq= 67 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= 67. 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 = 67 GePol: Total number of spheres = 67 GePol: Number of exposed spheres = 65 ( 97.01%) GePol: Number of points = 4262 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20201 GePol: Number of points with low weight = 299 GePol: Fraction of low-weight points (<1% of avg) = 7.02% GePol: Cavity surface area = 457.586 Ang**2 GePol: Cavity volume = 485.377 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0068493773 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 3630.2571207721 Hartrees. Leave Link 301 at Wed Nov 29 10:35:04 2017, MaxMem= 2097152000 cpu: 2.0 (Enter /global/apps/Gaussian/09.d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58653 NPrTT= 186335 LenC2= 51692 LenP2D= 109636. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 854 RedAO= T EigKep= 2.17D-06 NBF= 854 NBsUse= 853 1.00D-06 EigRej= 7.26D-07 NBFU= 853 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= 868 868 868 868 868 MxSgAt= 67 MxSgA2= 67. Leave Link 302 at Wed Nov 29 10:35:07 2017, MaxMem= 2097152000 cpu: 43.8 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 29 10:35:07 2017, MaxMem= 2097152000 cpu: 2.5 (Enter /global/apps/Gaussian/09.d01/l401.exe) ExpMin= 2.20D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -1830.99340483714 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Nov 29 10:35:18 2017, MaxMem= 2097152000 cpu: 164.2 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2389025 IEndB= 2389025 NGot= 2097152000 MDV= 2095563726 LenX= 2095563726 LenY= 2094779616 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= 910000000 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= 54493932. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 1.23D-14 for 3206 1939. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-10 for 2984 2961. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1843. Iteration 2 A*A^-1 deviation from orthogonality is 1.12D-14 for 2742 970. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 119. Iteration 2 A^-1*A deviation from orthogonality is 9.22D-16 for 1920 623. E= -1830.26507206003 DIIS: error= 2.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1830.26507206003 IErMin= 1 ErrMin= 2.18D-02 ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 1.04D+00 IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.184 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.31D-02 MaxDP=9.01D+00 OVMax= 2.14D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.97D-03 CP: 8.83D-01 E= -1830.59859312699 Delta-E= -0.333521066963 Rises=F Damp=T DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1830.59859312699 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-01 BMatP= 1.04D+00 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.853D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.764D+00 0.176D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.04D-02 MaxDP=6.56D+00 DE=-3.34D-01 OVMax= 1.39D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.73D-03 CP: 5.13D-01 1.51D+00 E= -1831.12360139060 Delta-E= -0.525008263609 Rises=F Damp=F DIIS: error= 1.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1831.12360139060 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 2.68D-01 IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 Coeff-Com: -0.520D+00 0.113D+01 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.442D+00 0.959D+00 0.483D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.69D-03 MaxDP=7.93D-01 DE=-5.25D-01 OVMax= 1.73D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.34D-03 CP: 4.70D-01 1.92D+00 9.35D-01 E= -1830.84591723784 Delta-E= 0.277684152756 Rises=F Damp=F DIIS: error= 5.29D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1831.12360139060 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-01 BMatP= 1.17D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.766D+00 0.234D+00 Coeff: 0.000D+00 0.000D+00 0.766D+00 0.234D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=6.91D-03 MaxDP=1.74D+00 DE= 2.78D-01 OVMax= 1.18D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-03 CP: 5.68D-01 1.63D+00 6.44D-01 1.19D-01 E= -1831.14905626046 Delta-E= -0.303139022622 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1831.14905626046 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 1.17D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.328D-01 0.955D-01 0.458D+00 0.118D+00 0.361D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.315D-01 0.568D+00 Coeff: -0.293D-01 0.853D-01 0.452D+00 0.109D+00 0.383D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.30D-03 MaxDP=7.14D-01 DE=-3.03D-01 OVMax= 4.54D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.92D-04 CP: 5.36D-01 1.48D+00 7.43D-01 8.45D-02 6.36D-01 E= -1831.17613469766 Delta-E= -0.027078437194 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1831.17613469766 IErMin= 6 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-04 BMatP= 4.28D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.111D-01-0.124D-01 0.146D+00 0.304D-01 0.206D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D-01-0.122D-01 0.144D+00 0.298D-01 0.202D+00 0.626D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=9.44D-02 DE=-2.71D-02 OVMax= 6.36D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-04 CP: 5.31D-01 1.52D+00 7.42D-01 9.15D-02 6.42D-01 CP: 9.32D-01 E= -1831.17675088357 Delta-E= -0.000616185916 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1831.17675088357 IErMin= 7 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 9.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.789D-02-0.128D-01 0.398D-01 0.402D-02 0.830D-01 0.371D+00 Coeff-Com: 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.861D-01 Coeff-En: 0.914D+00 Coeff: 0.787D-02-0.127D-01 0.397D-01 0.401D-02 0.827D-01 0.370D+00 Coeff: 0.509D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.63D-05 MaxDP=9.25D-03 DE=-6.16D-04 OVMax= 2.68D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.05D-05 CP: 5.31D-01 1.52D+00 7.45D-01 9.23D-02 6.46D-01 CP: 9.03D-01 8.45D-01 E= -1831.17684523178 Delta-E= -0.000094348201 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1831.17684523178 IErMin= 8 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: 0.219D-02-0.371D-02 0.642D-02-0.391D-02 0.215D-01 0.119D+00 Coeff-Com: 0.261D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.116D-01 0.988D+00 Coeff: 0.219D-02-0.370D-02 0.640D-02-0.390D-02 0.214D-01 0.119D+00 Coeff: 0.260D+00 0.599D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=3.19D-02 DE=-9.43D-05 OVMax= 1.23D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.77D-05 CP: 5.33D-01 1.51D+00 7.45D-01 8.42D-02 6.50D-01 CP: 8.78D-01 8.04D-01 9.42D-01 E= -1831.17686452633 Delta-E= -0.000019294554 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1831.17686452633 IErMin= 9 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.251D-03-0.229D-02-0.235D-02 0.347D-03 0.156D-01 Coeff-Com: 0.689D-01 0.318D+00 0.602D+00 Coeff: 0.111D-03-0.251D-03-0.229D-02-0.235D-02 0.347D-03 0.156D-01 Coeff: 0.689D-01 0.318D+00 0.602D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.82D-03 DE=-1.93D-05 OVMax= 2.57D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.71D-06 CP: 5.33D-01 1.51D+00 7.46D-01 8.40D-02 6.50D-01 CP: 8.73D-01 8.18D-01 1.03D+00 9.50D-01 E= -1831.17686562313 Delta-E= -0.000001096801 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1831.17686562313 IErMin= 9 ErrMin= 3.22D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.282D-03-0.310D-02-0.535D-04-0.421D-02-0.131D-01 Coeff-Com: -0.145D-01 0.429D-01 0.253D+00 0.739D+00 Coeff: -0.227D-03 0.282D-03-0.310D-02-0.535D-04-0.421D-02-0.131D-01 Coeff: -0.145D-01 0.429D-01 0.253D+00 0.739D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.35D-06 MaxDP=1.03D-03 DE=-1.10D-06 OVMax= 1.45D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 5.33D-01 1.51D+00 7.46D-01 8.39D-02 6.50D-01 CP: 8.74D-01 8.31D-01 1.07D+00 9.89D-01 1.13D+00 E= -1831.17686596170 Delta-E= -0.000000338569 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1831.17686596170 IErMin=11 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 5.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.164D-03-0.178D-02 0.239D-03-0.263D-02-0.905D-02 Coeff-Com: -0.152D-01-0.703D-02 0.867D-01 0.422D+00 0.526D+00 Coeff: -0.130D-03 0.164D-03-0.178D-02 0.239D-03-0.263D-02-0.905D-02 Coeff: -0.152D-01-0.703D-02 0.867D-01 0.422D+00 0.526D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.62D-04 DE=-3.39D-07 OVMax= 4.71D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.69D-07 CP: 5.33D-01 1.51D+00 7.46D-01 8.37D-02 6.50D-01 CP: 8.74D-01 8.33D-01 1.07D+00 9.94D-01 1.13D+00 CP: 1.10D+00 E= -1831.17686599540 Delta-E= -0.000000033696 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1831.17686599540 IErMin=12 ErrMin= 5.94D-06 ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.281D-04-0.459D-03 0.113D-03-0.680D-03-0.239D-02 Coeff-Com: -0.509D-02-0.113D-01-0.113D-02 0.746D-01 0.301D+00 0.645D+00 Coeff: -0.246D-04 0.281D-04-0.459D-03 0.113D-03-0.680D-03-0.239D-02 Coeff: -0.509D-02-0.113D-01-0.113D-02 0.746D-01 0.301D+00 0.645D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.33D-04 DE=-3.37D-08 OVMax= 2.56D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.97D-01 1.12D+00 CP: 1.19D+00 1.27D+00 E= -1831.17686599988 Delta-E= -0.000000004483 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1831.17686599988 IErMin=13 ErrMin= 5.92D-07 ErrMax= 5.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-05-0.438D-06 0.518D-05 0.553D-05 0.260D-04 0.150D-03 Coeff-Com: 0.352D-04-0.255D-02-0.894D-02-0.239D-01 0.468D-01 0.261D+00 Coeff-Com: 0.727D+00 Coeff: 0.169D-05-0.438D-06 0.518D-05 0.553D-05 0.260D-04 0.150D-03 Coeff: 0.352D-04-0.255D-02-0.894D-02-0.239D-01 0.468D-01 0.261D+00 Coeff: 0.727D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=2.37D-05 DE=-4.48D-09 OVMax= 7.84D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.96D-01 1.13D+00 CP: 1.22D+00 1.25D+00 8.90D-01 E= -1831.17686600029 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1831.17686600029 IErMin=14 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-05-0.256D-05 0.544D-04-0.131D-04 0.927D-04 0.358D-03 Coeff-Com: 0.644D-03 0.314D-03-0.375D-02-0.198D-01-0.111D-01 0.452D-01 Coeff-Com: 0.323D+00 0.665D+00 Coeff: 0.293D-05-0.256D-05 0.544D-04-0.131D-04 0.927D-04 0.358D-03 Coeff: 0.644D-03 0.314D-03-0.375D-02-0.198D-01-0.111D-01 0.452D-01 Coeff: 0.323D+00 0.665D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.08D-05 DE=-4.11D-10 OVMax= 3.40D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.96D-01 1.13D+00 CP: 1.23D+00 1.25D+00 9.75D-01 1.04D+00 E= -1831.17686600049 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1831.17686600049 IErMin=15 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-07 0.451D-06 0.162D-04-0.457D-05 0.257D-04 0.957D-04 Coeff-Com: 0.182D-03 0.307D-03-0.444D-03-0.422D-02-0.763D-02-0.981D-02 Coeff-Com: 0.355D-01 0.211D+00 0.775D+00 Coeff: -0.590D-07 0.451D-06 0.162D-04-0.457D-05 0.257D-04 0.957D-04 Coeff: 0.182D-03 0.307D-03-0.444D-03-0.422D-02-0.763D-02-0.981D-02 Coeff: 0.355D-01 0.211D+00 0.775D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=6.90D-06 DE=-1.98D-10 OVMax= 1.58D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.95D-01 1.13D+00 CP: 1.22D+00 1.25D+00 9.73D-01 1.10D+00 9.21D-01 E= -1831.17686600031 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1831.17686600049 IErMin=16 ErrMin= 3.49D-08 ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-06 0.618D-06 0.181D-05-0.732D-07 0.134D-05 0.255D-05 Coeff-Com: 0.287D-05 0.797D-04 0.172D-03 0.285D-03-0.241D-02-0.101D-01 Coeff-Com: -0.241D-01 0.125D-01 0.355D+00 0.669D+00 Coeff: -0.448D-06 0.618D-06 0.181D-05-0.732D-07 0.134D-05 0.255D-05 Coeff: 0.287D-05 0.797D-04 0.172D-03 0.285D-03-0.241D-02-0.101D-01 Coeff: -0.241D-01 0.125D-01 0.355D+00 0.669D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.69D-06 DE= 1.73D-10 OVMax= 7.62D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.95D-01 1.13D+00 CP: 1.22D+00 1.25D+00 9.77D-01 1.12D+00 1.02D+00 CP: 1.01D+00 E= -1831.17686600040 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1831.17686600049 IErMin=17 ErrMin= 1.97D-08 ErrMax= 1.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 9.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-06 0.905D-07-0.157D-05 0.542D-06-0.298D-05-0.110D-04 Coeff-Com: -0.216D-04 0.104D-05 0.159D-03 0.793D-03 0.769D-04-0.298D-02 Coeff-Com: -0.166D-01-0.286D-01 0.407D-01 0.345D+00 0.661D+00 Coeff: -0.120D-06 0.905D-07-0.157D-05 0.542D-06-0.298D-05-0.110D-04 Coeff: -0.216D-04 0.104D-05 0.159D-03 0.793D-03 0.769D-04-0.298D-02 Coeff: -0.166D-01-0.286D-01 0.407D-01 0.345D+00 0.661D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=1.22D-06 DE=-8.28D-11 OVMax= 2.92D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 3.86D-09 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.95D-01 1.13D+00 CP: 1.22D+00 1.25D+00 9.76D-01 1.12D+00 1.03D+00 CP: 1.08D+00 9.89D-01 E= -1831.17686600050 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 5.65D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1831.17686600050 IErMin=18 ErrMin= 5.65D-09 ErrMax= 5.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-07-0.859D-07-0.817D-06 0.222D-06-0.140D-05-0.541D-05 Coeff-Com: -0.110D-04-0.151D-04 0.350D-04 0.290D-03 0.414D-03 0.250D-03 Coeff-Com: -0.326D-02-0.128D-01-0.332D-01 0.513D-01 0.270D+00 0.728D+00 Coeff: 0.418D-07-0.859D-07-0.817D-06 0.222D-06-0.140D-05-0.541D-05 Coeff: -0.110D-04-0.151D-04 0.350D-04 0.290D-03 0.414D-03 0.250D-03 Coeff: -0.326D-02-0.128D-01-0.332D-01 0.513D-01 0.270D+00 0.728D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=4.04D-06 DE=-1.07D-10 OVMax= 1.39D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 8.89D-09 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.95D-01 1.13D+00 CP: 1.22D+00 1.25D+00 9.76D-01 1.12D+00 1.03D+00 CP: 1.11D+00 1.18D+00 2.28D+00 E= -1831.17686600028 Delta-E= 0.000000000221 Rises=F Damp=F DIIS: error= 8.73D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1831.17686600050 IErMin=18 ErrMin= 5.65D-09 ErrMax= 8.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-15 BMatP= 2.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-07-0.627D-07-0.337D-06 0.741D-07-0.557D-06-0.235D-05 Coeff-Com: -0.474D-05-0.929D-05 0.716D-05 0.110D-03 0.262D-03 0.444D-03 Coeff-Com: -0.424D-03-0.525D-02-0.262D-01-0.422D-02 0.973D-01 0.471D+00 Coeff-Com: 0.467D+00 Coeff: 0.414D-07-0.627D-07-0.337D-06 0.741D-07-0.557D-06-0.235D-05 Coeff: -0.474D-05-0.929D-05 0.716D-05 0.110D-03 0.262D-03 0.444D-03 Coeff: -0.424D-03-0.525D-02-0.262D-01-0.422D-02 0.973D-01 0.471D+00 Coeff: 0.467D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=4.29D-06 DE= 2.21D-10 OVMax= 3.90D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 5.33D-01 1.51D+00 7.46D-01 8.36D-02 6.50D-01 CP: 8.75D-01 8.33D-01 1.07D+00 9.95D-01 1.13D+00 CP: 1.22D+00 1.25D+00 9.77D-01 1.12D+00 1.04D+00 CP: 1.13D+00 1.42D+00 3.00D+00 2.36D+00 E= -1831.17686600041 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -1831.17686600050 IErMin=18 ErrMin= 5.65D-09 ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 9.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.47D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.48D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.65D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.78D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.255D-06-0.117D-05-0.619D-05-0.635D-05 0.303D-04 0.174D-03 Coeff-Com: 0.437D-03 0.639D-03-0.182D-02-0.218D-01-0.232D-01 0.462D-01 Coeff-Com: 0.511D+00 0.959D+00-0.470D+00 Coeff: -0.255D-06-0.117D-05-0.619D-05-0.635D-05 0.303D-04 0.174D-03 Coeff: 0.437D-03 0.639D-03-0.182D-02-0.218D-01-0.232D-01 0.462D-01 Coeff: 0.511D+00 0.959D+00-0.470D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.86D-06 DE=-1.28D-10 OVMax= 7.40D-09 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1831.17686600077 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 4.67D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1831.17686600077 IErMin=16 ErrMin= 4.67D-09 ErrMax= 4.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-14 BMatP= 9.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.64D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.650D-06-0.549D-05-0.648D-05 0.279D-04 0.168D-03 0.426D-03 Coeff-Com: 0.591D-03-0.192D-02-0.212D-01-0.213D-01 0.434D-01 0.470D+00 Coeff-Com: 0.886D+00-0.432D+00 0.762D-01 Coeff: -0.650D-06-0.549D-05-0.648D-05 0.279D-04 0.168D-03 0.426D-03 Coeff: 0.591D-03-0.192D-02-0.212D-01-0.213D-01 0.434D-01 0.470D+00 Coeff: 0.886D+00-0.432D+00 0.762D-01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.49D-06 DE=-3.59D-10 OVMax= 3.81D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 8.47D-09 CP: 1.00D+00 E= -1831.17686600088 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 3.97D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1831.17686600088 IErMin=16 ErrMin= 3.97D-09 ErrMax= 3.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-14 BMatP= 9.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.377D-05-0.419D-05 0.253D-04 0.144D-03 0.365D-03 0.641D-03 Coeff-Com: -0.121D-02-0.177D-01-0.213D-01 0.268D-01 0.381D+00 0.725D+00 Coeff-Com: -0.258D+00-0.106D+01 0.122D+01 Coeff: -0.377D-05-0.419D-05 0.253D-04 0.144D-03 0.365D-03 0.641D-03 Coeff: -0.121D-02-0.177D-01-0.213D-01 0.268D-01 0.381D+00 0.725D+00 Coeff: -0.258D+00-0.106D+01 0.122D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.84D-06 DE=-1.12D-10 OVMax= 9.29D-09 Cycle 23 Pass 1 IDiag 1: RMSU= 5.22D-09 CP: 1.00D+00 1.88D+00 E= -1831.17686600123 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 5.20D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1831.17686600123 IErMin=15 ErrMin= 3.97D-09 ErrMax= 5.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 9.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.45D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.357D-05 0.231D-04 0.253D-04-0.204D-04-0.109D-03-0.698D-03 Coeff-Com: -0.641D-02-0.422D-02 0.235D-01 0.223D+00 0.396D+00 0.124D-01 Coeff-Com: -0.258D+01 0.187D+01 0.107D+01 Coeff: 0.357D-05 0.231D-04 0.253D-04-0.204D-04-0.109D-03-0.698D-03 Coeff: -0.641D-02-0.422D-02 0.235D-01 0.223D+00 0.396D+00 0.124D-01 Coeff: -0.258D+01 0.187D+01 0.107D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=6.46D-06 DE=-3.50D-10 OVMax= 1.25D-08 Cycle 24 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 3.00D+00 2.27D+00 E= -1831.17686600094 Delta-E= 0.000000000292 Rises=F Damp=F DIIS: error= 3.41D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1831.17686600123 IErMin=16 ErrMin= 3.41D-09 ErrMax= 3.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-14 BMatP= 9.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.77D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.139D-04 0.321D-04 0.360D-04 0.266D-04-0.513D-03-0.523D-02 Coeff-Com: -0.372D-02 0.175D-01 0.161D+00 0.281D+00 0.747D-01-0.246D+01 Coeff-Com: 0.149D+01 0.942D+00 0.499D+00 Coeff: 0.139D-04 0.321D-04 0.360D-04 0.266D-04-0.513D-03-0.523D-02 Coeff: -0.372D-02 0.175D-01 0.161D+00 0.281D+00 0.747D-01-0.246D+01 Coeff: 0.149D+01 0.942D+00 0.499D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=3.14D-06 DE= 2.92D-10 OVMax= 8.63D-09 Cycle 25 Pass 1 IDiag 1: RMSU= 6.63D-09 CP: 1.00D+00 3.00D+00 2.84D+00 2.05D+00 E= -1831.17686600096 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.76D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -1831.17686600123 IErMin=15 ErrMin= 3.41D-09 ErrMax= 4.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 9.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.75D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.434D-04 0.114D-03 0.287D-03-0.212D-03-0.503D-02-0.427D-02 Coeff-Com: 0.131D-01 0.141D+00 0.251D+00 0.974D-01-0.250D+01 0.156D+01 Coeff-Com: 0.901D+00 0.384D+00 0.157D+00 Coeff: 0.434D-04 0.114D-03 0.287D-03-0.212D-03-0.503D-02-0.427D-02 Coeff: 0.131D-01 0.141D+00 0.251D+00 0.974D-01-0.250D+01 0.156D+01 Coeff: 0.901D+00 0.384D+00 0.157D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=8.30D-07 DE=-1.55D-11 OVMax= 2.42D-09 Error on total polarization charges = 0.06099 SCF Done: E(RM06) = -1831.17686600 A.U. after 25 cycles NFock= 25 Conv=0.42D-08 -V/T= 2.0329 KE= 1.772838194428D+03 PE=-1.155934512706D+04 EE= 4.325072945864D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.30 (included in total energy above) Leave Link 502 at Wed Nov 29 11:03:00 2017, MaxMem= 2097152000 cpu: 26471.9 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Nov 29 11:03:00 2017, MaxMem= 2097152000 cpu: 0.0 (Enter /global/apps/Gaussian/09.d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22676 -77.22550 -19.22947 -19.13878 -14.39438 Alpha occ. eigenvalues -- -14.37016 -14.33377 -10.32270 -10.30180 -10.26147 Alpha occ. eigenvalues -- -10.26042 -10.24150 -10.24099 -10.24074 -10.23883 Alpha occ. eigenvalues -- -10.23463 -10.23103 -10.22417 -10.22228 -10.22131 Alpha occ. eigenvalues -- -10.22123 -10.22042 -10.22036 -10.22003 -10.21831 Alpha occ. eigenvalues -- -6.65641 -6.65513 -4.77508 -4.77456 -4.77377 Alpha occ. eigenvalues -- -4.77327 -4.77171 -4.77047 -3.46149 -2.24924 Alpha occ. eigenvalues -- -2.23384 -2.22449 -1.09688 -1.02495 -0.93583 Alpha occ. eigenvalues -- -0.89534 -0.83617 -0.82171 -0.81715 -0.79245 Alpha occ. eigenvalues -- -0.79070 -0.78364 -0.73879 -0.69323 -0.69099 Alpha occ. eigenvalues -- -0.68962 -0.68867 -0.66298 -0.65528 -0.60983 Alpha occ. eigenvalues -- -0.60086 -0.59099 -0.58955 -0.56072 -0.55143 Alpha occ. eigenvalues -- -0.53388 -0.53251 -0.51125 -0.49698 -0.49647 Alpha occ. eigenvalues -- -0.49242 -0.47634 -0.47214 -0.46535 -0.45872 Alpha occ. eigenvalues -- -0.45797 -0.45446 -0.44754 -0.43338 -0.43298 Alpha occ. eigenvalues -- -0.42775 -0.42725 -0.42356 -0.41817 -0.41696 Alpha occ. eigenvalues -- -0.41153 -0.40963 -0.40824 -0.40593 -0.40418 Alpha occ. eigenvalues -- -0.39969 -0.39258 -0.39079 -0.38742 -0.38545 Alpha occ. eigenvalues -- -0.37448 -0.37072 -0.36415 -0.35752 -0.35690 Alpha occ. eigenvalues -- -0.35568 -0.35310 -0.34757 -0.34533 -0.34341 Alpha occ. eigenvalues -- -0.34207 -0.33623 -0.32200 -0.31237 -0.30515 Alpha occ. eigenvalues -- -0.30261 -0.29884 -0.29290 -0.27385 -0.26547 Alpha occ. eigenvalues -- -0.25927 -0.25343 -0.24143 -0.22176 -0.20817 Alpha occ. eigenvalues -- -0.18637 Alpha virt. eigenvalues -- -0.03025 -0.02803 -0.02655 -0.02512 -0.01119 Alpha virt. eigenvalues -- -0.01027 -0.00869 -0.00456 -0.00397 0.00322 Alpha virt. eigenvalues -- 0.00370 0.00803 0.00955 0.01177 0.01478 Alpha virt. eigenvalues -- 0.01681 0.02271 0.02548 0.02973 0.03124 Alpha virt. eigenvalues -- 0.03189 0.03575 0.03829 0.03924 0.04033 Alpha virt. eigenvalues -- 0.04222 0.04424 0.04561 0.05351 0.05632 Alpha virt. eigenvalues -- 0.05807 0.05874 0.06318 0.06803 0.07076 Alpha virt. eigenvalues -- 0.07254 0.07463 0.07708 0.08024 0.08199 Alpha virt. eigenvalues -- 0.08405 0.08705 0.08765 0.09028 0.09202 Alpha virt. eigenvalues -- 0.09620 0.09644 0.09840 0.10092 0.10163 Alpha virt. eigenvalues -- 0.10290 0.10524 0.10739 0.10944 0.11153 Alpha virt. eigenvalues -- 0.11316 0.11726 0.12118 0.12282 0.12384 Alpha virt. eigenvalues -- 0.12444 0.12828 0.13272 0.13496 0.13714 Alpha virt. eigenvalues -- 0.13900 0.14130 0.14335 0.14646 0.14894 Alpha virt. eigenvalues -- 0.15003 0.15223 0.15450 0.15615 0.15689 Alpha virt. eigenvalues -- 0.16056 0.16655 0.16837 0.17097 0.17276 Alpha virt. eigenvalues -- 0.17480 0.17741 0.17903 0.18029 0.18168 Alpha virt. eigenvalues -- 0.18412 0.18631 0.18682 0.19079 0.19177 Alpha virt. eigenvalues -- 0.19243 0.19580 0.19830 0.20124 0.20377 Alpha virt. eigenvalues -- 0.20396 0.20519 0.20743 0.21025 0.21166 Alpha virt. eigenvalues -- 0.21530 0.21729 0.21864 0.21995 0.22111 Alpha virt. eigenvalues -- 0.22287 0.22552 0.22605 0.22805 0.23085 Alpha virt. eigenvalues -- 0.23207 0.23325 0.23584 0.23994 0.24117 Alpha virt. eigenvalues -- 0.24641 0.24987 0.25303 0.25398 0.25650 Alpha virt. eigenvalues -- 0.25976 0.26110 0.26305 0.26447 0.26747 Alpha virt. eigenvalues -- 0.27100 0.27681 0.27732 0.27887 0.28218 Alpha virt. eigenvalues -- 0.28415 0.28481 0.28795 0.29285 0.29512 Alpha virt. eigenvalues -- 0.29723 0.29881 0.30344 0.30714 0.30905 Alpha virt. eigenvalues -- 0.31187 0.31499 0.31879 0.32260 0.32619 Alpha virt. eigenvalues -- 0.32946 0.33005 0.33212 0.33561 0.33983 Alpha virt. eigenvalues -- 0.34590 0.34735 0.35199 0.35569 0.35896 Alpha virt. eigenvalues -- 0.36069 0.36485 0.37322 0.37644 0.37836 Alpha virt. eigenvalues -- 0.38837 0.39482 0.39991 0.40406 0.40637 Alpha virt. eigenvalues -- 0.41184 0.41854 0.41899 0.42990 0.43062 Alpha virt. eigenvalues -- 0.43239 0.43467 0.43994 0.44233 0.44632 Alpha virt. eigenvalues -- 0.45622 0.45995 0.46099 0.46427 0.47044 Alpha virt. eigenvalues -- 0.47657 0.48131 0.48352 0.48970 0.49588 Alpha virt. eigenvalues -- 0.49770 0.50695 0.50845 0.51487 0.52120 Alpha virt. eigenvalues -- 0.52489 0.53009 0.53306 0.53818 0.54094 Alpha virt. eigenvalues -- 0.54323 0.54963 0.55345 0.56280 0.56420 Alpha virt. eigenvalues -- 0.56852 0.56950 0.57304 0.57568 0.57948 Alpha virt. eigenvalues -- 0.59049 0.59210 0.59746 0.59820 0.60224 Alpha virt. eigenvalues -- 0.60820 0.61177 0.61915 0.62046 0.62603 Alpha virt. eigenvalues -- 0.62790 0.63307 0.63798 0.63979 0.64629 Alpha virt. eigenvalues -- 0.65143 0.65458 0.65727 0.65913 0.66986 Alpha virt. eigenvalues -- 0.67210 0.67741 0.67990 0.68152 0.68428 Alpha virt. eigenvalues -- 0.68790 0.69191 0.69371 0.69607 0.70351 Alpha virt. eigenvalues -- 0.70427 0.70652 0.70878 0.71405 0.71691 Alpha virt. eigenvalues -- 0.71974 0.72128 0.72757 0.73174 0.73540 Alpha virt. eigenvalues -- 0.73576 0.74126 0.74286 0.74617 0.75165 Alpha virt. eigenvalues -- 0.75315 0.75628 0.76029 0.76393 0.76541 Alpha virt. eigenvalues -- 0.76729 0.76936 0.77551 0.77662 0.78058 Alpha virt. eigenvalues -- 0.78643 0.79077 0.79541 0.79952 0.80138 Alpha virt. eigenvalues -- 0.80896 0.81317 0.81688 0.82071 0.82256 Alpha virt. eigenvalues -- 0.82712 0.83477 0.84005 0.84305 0.85195 Alpha virt. eigenvalues -- 0.85301 0.85562 0.85997 0.86781 0.87528 Alpha virt. eigenvalues -- 0.88249 0.88904 0.89775 0.89958 0.91072 Alpha virt. eigenvalues -- 0.91842 0.92806 0.93630 0.93944 0.95518 Alpha virt. eigenvalues -- 0.96028 0.96732 0.96932 0.98220 0.98449 Alpha virt. eigenvalues -- 0.99229 1.00398 1.00572 1.01964 1.02017 Alpha virt. eigenvalues -- 1.02453 1.03413 1.04075 1.04727 1.05545 Alpha virt. eigenvalues -- 1.05816 1.06586 1.06987 1.07962 1.08194 Alpha virt. eigenvalues -- 1.10144 1.10980 1.11512 1.11756 1.13042 Alpha virt. eigenvalues -- 1.13609 1.15366 1.15855 1.17031 1.17453 Alpha virt. eigenvalues -- 1.18534 1.18861 1.19531 1.20697 1.21232 Alpha virt. eigenvalues -- 1.22218 1.23469 1.24019 1.24847 1.26203 Alpha virt. eigenvalues -- 1.27627 1.28289 1.28728 1.29191 1.29951 Alpha virt. eigenvalues -- 1.30536 1.30955 1.32314 1.33240 1.34540 Alpha virt. eigenvalues -- 1.35456 1.35555 1.36099 1.37097 1.38311 Alpha virt. eigenvalues -- 1.38730 1.40625 1.40739 1.41392 1.41998 Alpha virt. eigenvalues -- 1.42950 1.43491 1.44352 1.44893 1.45577 Alpha virt. eigenvalues -- 1.46041 1.46439 1.46748 1.47933 1.48678 Alpha virt. eigenvalues -- 1.48986 1.49371 1.49631 1.49994 1.50265 Alpha virt. eigenvalues -- 1.51035 1.51070 1.52004 1.53023 1.53795 Alpha virt. eigenvalues -- 1.54525 1.54747 1.55325 1.55559 1.56527 Alpha virt. eigenvalues -- 1.57223 1.57460 1.58132 1.58279 1.58534 Alpha virt. eigenvalues -- 1.59094 1.59300 1.60179 1.60434 1.60927 Alpha virt. eigenvalues -- 1.61193 1.61792 1.62306 1.62660 1.62996 Alpha virt. eigenvalues -- 1.63239 1.63729 1.64007 1.64553 1.65073 Alpha virt. eigenvalues -- 1.65263 1.65494 1.65936 1.66155 1.66871 Alpha virt. eigenvalues -- 1.67216 1.67543 1.68095 1.68383 1.68953 Alpha virt. eigenvalues -- 1.69005 1.69699 1.70083 1.70618 1.71299 Alpha virt. eigenvalues -- 1.71440 1.71893 1.72444 1.72987 1.73628 Alpha virt. eigenvalues -- 1.74055 1.74431 1.74784 1.76164 1.76708 Alpha virt. eigenvalues -- 1.77056 1.77754 1.78305 1.79060 1.79674 Alpha virt. eigenvalues -- 1.80271 1.80310 1.80626 1.80982 1.81920 Alpha virt. eigenvalues -- 1.82426 1.82644 1.82822 1.83265 1.83672 Alpha virt. eigenvalues -- 1.84646 1.85459 1.86245 1.86547 1.86923 Alpha virt. eigenvalues -- 1.87114 1.88256 1.89375 1.90236 1.90649 Alpha virt. eigenvalues -- 1.91931 1.92651 1.93782 1.94546 1.95152 Alpha virt. eigenvalues -- 1.95985 1.96109 1.96750 1.97177 1.97985 Alpha virt. eigenvalues -- 1.98980 2.00388 2.01052 2.01749 2.02423 Alpha virt. eigenvalues -- 2.03338 2.03931 2.04561 2.05862 2.06995 Alpha virt. eigenvalues -- 2.07298 2.07596 2.08223 2.08519 2.09303 Alpha virt. eigenvalues -- 2.09674 2.10047 2.10642 2.11308 2.12006 Alpha virt. eigenvalues -- 2.12422 2.13658 2.14144 2.15050 2.15204 Alpha virt. eigenvalues -- 2.15980 2.17853 2.18975 2.19241 2.19819 Alpha virt. eigenvalues -- 2.20163 2.21913 2.22501 2.22742 2.23657 Alpha virt. eigenvalues -- 2.24036 2.25204 2.26087 2.27377 2.28259 Alpha virt. eigenvalues -- 2.29651 2.29761 2.31335 2.31922 2.33195 Alpha virt. eigenvalues -- 2.33770 2.33822 2.34220 2.34638 2.35211 Alpha virt. eigenvalues -- 2.36583 2.37596 2.38770 2.39254 2.40316 Alpha virt. eigenvalues -- 2.40936 2.41384 2.42182 2.42918 2.43990 Alpha virt. eigenvalues -- 2.44771 2.45922 2.46364 2.46659 2.47095 Alpha virt. eigenvalues -- 2.47470 2.47788 2.47915 2.48661 2.49501 Alpha virt. eigenvalues -- 2.49898 2.50064 2.50502 2.50578 2.50956 Alpha virt. eigenvalues -- 2.51223 2.51268 2.51685 2.51770 2.52888 Alpha virt. eigenvalues -- 2.53453 2.54405 2.54854 2.55743 2.57069 Alpha virt. eigenvalues -- 2.57528 2.58296 2.58481 2.58879 2.59428 Alpha virt. eigenvalues -- 2.60174 2.60875 2.61083 2.61384 2.61925 Alpha virt. eigenvalues -- 2.62519 2.63258 2.63959 2.64068 2.64921 Alpha virt. eigenvalues -- 2.65338 2.65612 2.66960 2.67087 2.67650 Alpha virt. eigenvalues -- 2.68466 2.68616 2.68978 2.69567 2.70152 Alpha virt. eigenvalues -- 2.70727 2.71523 2.72513 2.72560 2.73541 Alpha virt. eigenvalues -- 2.73789 2.74778 2.76801 2.77404 2.78111 Alpha virt. eigenvalues -- 2.79099 2.79513 2.80139 2.80688 2.81432 Alpha virt. eigenvalues -- 2.83654 2.84185 2.85246 2.86230 2.87413 Alpha virt. eigenvalues -- 2.87922 2.88833 2.89029 2.90002 2.90662 Alpha virt. eigenvalues -- 2.92152 2.92319 2.92525 2.93891 2.94144 Alpha virt. eigenvalues -- 2.94667 2.95181 2.96145 2.97435 2.98598 Alpha virt. eigenvalues -- 2.99920 3.00977 3.01171 3.01935 3.02423 Alpha virt. eigenvalues -- 3.04329 3.05335 3.05933 3.08904 3.09766 Alpha virt. eigenvalues -- 3.13745 3.14971 3.17173 3.18610 3.18677 Alpha virt. eigenvalues -- 3.20382 3.21392 3.22459 3.25622 3.26632 Alpha virt. eigenvalues -- 3.28916 3.29564 3.31897 3.32292 3.32875 Alpha virt. eigenvalues -- 3.35218 3.37243 3.37749 3.39901 3.41868 Alpha virt. eigenvalues -- 3.43581 3.43826 3.48137 3.48535 3.49289 Alpha virt. eigenvalues -- 3.51495 3.56977 3.62081 3.62403 3.67429 Alpha virt. eigenvalues -- 3.68708 3.69067 3.71064 3.71436 3.72466 Alpha virt. eigenvalues -- 3.73109 3.73504 3.74029 3.74063 3.74900 Alpha virt. eigenvalues -- 3.76210 3.76592 3.76868 3.76925 3.77340 Alpha virt. eigenvalues -- 3.77400 3.77624 3.78197 3.78674 3.78773 Alpha virt. eigenvalues -- 3.79284 3.91604 4.01774 4.01972 4.02930 Alpha virt. eigenvalues -- 4.03482 4.04813 4.05862 4.07498 4.09675 Alpha virt. eigenvalues -- 4.10880 4.14719 4.16706 4.19419 4.24630 Alpha virt. eigenvalues -- 4.24917 4.26301 4.27005 4.32645 4.34293 Alpha virt. eigenvalues -- 4.53443 4.60742 4.73545 4.75099 4.82566 Alpha virt. eigenvalues -- 4.85610 5.10834 5.19162 5.22486 5.25783 Alpha virt. eigenvalues -- 5.36981 5.80281 5.88790 6.02796 6.03282 Alpha virt. eigenvalues -- 6.03803 6.04000 6.05820 6.14475 6.16991 Alpha virt. eigenvalues -- 7.40281 7.41815 14.35643 14.35936 14.39608 Alpha virt. eigenvalues -- 14.40521 14.42780 14.46420 23.82085 23.82153 Alpha virt. eigenvalues -- 23.83269 23.83753 23.87288 23.87684 23.89969 Alpha virt. eigenvalues -- 23.92479 23.93290 23.94763 23.95188 23.96464 Alpha virt. eigenvalues -- 23.96636 23.97024 23.97113 23.98433 23.99769 Alpha virt. eigenvalues -- 23.99906 35.59238 35.62063 35.72836 49.96955 Alpha virt. eigenvalues -- 50.03345 85.59626 94.92306 94.94758 95.12412 Alpha virt. eigenvalues -- 163.56906 163.58730 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.612381 2 H 0.093295 3 P 1.012864 4 P 1.546233 5 O -0.216029 6 N -0.103344 7 C -0.492905 8 C -0.330108 9 H 0.212083 10 H 0.208524 11 C -0.346363 12 H 0.194320 13 H 0.154064 14 C -0.395115 15 H 0.158419 16 H 0.188202 17 C -0.350915 18 H 0.205459 19 H 0.220557 20 C -0.382515 21 H 0.183770 22 C -0.341778 23 H 0.164562 24 H 0.146502 25 H 0.149786 26 C -0.370006 27 H 0.169433 28 H 0.134206 29 H 0.162866 30 C -0.470244 31 H 0.190054 32 C -0.363906 33 H 0.151824 34 H 0.142359 35 H 0.165386 36 C -0.348388 37 H 0.172195 38 H 0.165138 39 H 0.163568 40 C -0.410528 41 H 0.186153 42 C -0.325507 43 H 0.152369 44 H 0.143666 45 H 0.164580 46 C -0.352924 47 H 0.134937 48 H 0.163350 49 C -0.616866 50 H 0.188102 51 C -0.401544 52 H 0.162854 53 H 0.166607 54 H 0.174256 55 C -0.384461 56 H 0.167010 57 H 0.131875 58 H 0.151126 59 H 0.282538 60 H 0.161975 61 C -0.056538 62 N -0.109696 63 O -0.495469 64 N -0.434297 65 H 0.283825 66 H 0.291987 67 H 0.148948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.519086 3 P 1.012864 4 P 1.546233 5 O -0.216029 6 N 0.179194 7 C -0.492905 8 C 0.090500 11 C 0.002021 14 C -0.048494 17 C 0.075100 20 C -0.198745 22 C 0.119071 26 C 0.096499 30 C -0.280191 32 C 0.095664 36 C 0.152512 40 C -0.224376 42 C 0.135108 46 C 0.107339 49 C -0.428763 51 C 0.102174 55 C 0.065550 61 C -0.056538 62 N 0.039253 63 O -0.495469 64 N 0.141515 Electronic spatial extent (au): = 10044.5140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0601 Y= -1.0301 Z= 2.0654 Tot= 3.0936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.1320 YY= -188.0399 ZZ= -193.6466 XY= -8.0210 XZ= -2.3430 YZ= -15.4620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4741 YY= -5.4337 ZZ= -11.0404 XY= -8.0210 XZ= -2.3430 YZ= -15.4620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4506 YYY= 49.9670 ZZZ= 48.1683 XYY= -17.3287 XXY= -17.9382 XXZ= 4.3791 XZZ= -6.4820 YZZ= 2.3927 YYZ= -35.3069 XYZ= -4.1000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7274.8024 YYYY= -3374.2278 ZZZZ= -2749.7226 XXXY= -13.7862 XXXZ= 2.3155 YYYX= -50.0296 YYYZ= -84.4888 ZZZX= -11.7443 ZZZY= -73.0142 XXYY= -1825.6978 XXZZ= -1656.0371 YYZZ= -1101.4888 XXYZ= 0.1068 YYXZ= -5.0298 ZZXY= -23.3128 N-N= 3.630257120772D+03 E-N=-1.155934512724D+04 KE= 1.772838194428D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 29 11:03:01 2017, MaxMem= 2097152000 cpu: 12.3 (Enter /global/apps/Gaussian/09.d01/l9999.exe) 1\1\GINC-C5-15\SP\RM06\GenECP\C18H41Fe1N3O2P2\ROOT\29-Nov-2017\0\\#p t emperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06/g enecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3LYP D3 sin glet\\0,1\Fe,0,-0.063749,-0.193611,-0.088191\H,0,-0.151003,-1.688921,0 .202974\P,0,-2.268698,-0.118857,0.140443\P,0,2.13894,-0.400253,0.12537 7\O,0,-0.101834,-0.855769,-2.894181\N,0,-0.024781,0.088327,1.984234\C, 0,-0.087078,-0.572413,-1.756154\C,0,-2.463267,0.332473,1.928316\H,0,-2 .4593,1.43131,1.981712\H,0,-3.414462,-0.01484,2.352875\C,0,-1.277693,- 0.229465,2.687326\H,0,-1.245552,0.167529,3.715274\H,0,-1.347132,-1.323 599,2.763778\C,0,1.12245,-0.539696,2.661149\H,0,0.963467,-1.627479,2.6 49106\H,0,1.157185,-0.223186,3.717063\C,0,2.406539,-0.166283,1.946641\ H,0,3.261926,-0.742657,2.322164\H,0,2.621292,0.89958,2.104813\C,0,-3.3 12861,-1.651342,-0.065524\H,0,-4.35584,-1.326751,0.073925\C,0,-3.00251 2,-2.711935,0.983871\H,0,-3.613161,-3.604909,0.792801\H,0,-3.225778,-2 .378115,2.004198\H,0,-1.947868,-3.017814,0.942515\C,0,-3.148731,-2.238 63,-1.462106\H,0,-2.119121,-2.589086,-1.615356\H,0,-3.380466,-1.523352 ,-2.260019\H,0,-3.815298,-3.102331,-1.588725\C,0,-3.215068,1.254389,-0 .701563\H,0,-2.74625,2.140035,-0.245236\C,0,-2.97301,1.332812,-2.20368 6\H,0,-3.439411,0.496633,-2.740661\H,0,-1.905894,1.33682,-2.452783\H,0 ,-3.414141,2.256136,-2.60368\C,0,-4.70607,1.273261,-0.388832\H,0,-5.15 1342,2.210084,-0.750799\H,0,-4.917744,1.203685,0.685809\H,0,-5.233581, 0.452166,-0.893422\C,0,3.00451,-2.013345,-0.237182\H,0,4.069911,-1.826 313,-0.029515\C,0,2.533578,-3.137095,0.678126\H,0,1.461387,-3.335592,0 .545333\H,0,2.714654,-2.927833,1.739298\H,0,3.074769,-4.060904,0.43206 3\C,0,2.839652,-2.427397,-1.694079\H,0,3.167028,-1.656477,-2.401757\H, 0,1.789443,-2.660296,-1.91448\C,0,3.23107,0.937099,-0.588267\H,0,2.891 785,1.8154,-0.015958\C,0,4.717528,0.732763,-0.323865\H,0,5.126403,-0.0 85359,-0.932608\H,0,4.935174,0.512392,0.729322\H,0,5.27381,1.641804,-0 .590411\C,0,2.967244,1.224073,-2.06081\H,0,3.52093,2.122052,-2.368287\ H,0,1.904153,1.404862,-2.256456\H,0,3.297516,0.402131,-2.709502\H,0,0. 132077,1.112922,2.016039\H,0,3.427508,-3.33301,-1.896229\C,0,0.495577, 2.853532,0.407624\N,0,0.027691,1.862258,-0.343849\O,0,0.706702,2.78069 8,1.648851\N,0,0.83699,4.061508,-0.223788\H,0,0.389929,4.263045,-1.110 012\H,0,0.851428,4.853582,0.406836\H,0,-0.05398,2.146306,-1.315787\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-1831.176866\RMSD=4.159e-09\Dipole =-0.8104947,-0.4052655,0.8125721\Quadrupole=12.2481211,-4.0398451,-8.2 082759,-5.9633895,-1.7419459,-11.495615\PG=C01 [X(C18H41Fe1N3O2P2)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 7 hours 25 minutes 0.9 seconds. File lengths (MBytes): RWF= 682 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 11:03:02 2017.