Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/496736/Gau-21158.inp" -scrdir="/global/work/lluisas/496736/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 21159. 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 17-Aug-2017 ****************************************** %LindaWorkers=cib23-7 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/H-iPr-Int40-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib23-7.ibnet'" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/genecp scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Aug 17 10:57:46 2017, MaxMem= 2097152000 cpu: 2.8 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0.40294 0.19142 -0.04661 H 1.0017 1.54982 -0.21699 P 2.56127 -0.3581 0.03054 P -1.44412 1.43632 0.1496 O 0.21002 0.06861 -2.92381 O -0.28489 -1.92815 2.78549 N 0.59418 0.47231 2.00152 H 0.26251 -0.46925 2.35551 N -0.35607 -1.91059 0.36376 C 0.28119 0.08549 -1.75425 C 2.92153 -0.32276 1.8473 H 2.74 -1.33696 2.23084 H 3.96799 -0.07003 2.06429 C 1.9679 0.66257 2.49705 H 1.98638 0.54725 3.59397 H 2.26942 1.69675 2.27531 C -0.29571 1.46521 2.62991 H 0.16803 2.45587 2.53226 H -0.37772 1.25246 3.70898 C -1.66634 1.45303 1.98381 H -2.28669 2.28743 2.33762 H -2.19045 0.51715 2.2309 C 3.81103 0.82327 -0.70196 H 4.78615 0.34041 -0.53493 C 3.83973 2.17809 -0.00523 H 4.60827 2.80807 -0.47333 H 4.08473 2.10611 1.06085 H 2.87913 2.70225 -0.10575 C 3.60085 1.0157 -2.19866 H 2.64356 1.51516 -2.39906 H 3.61334 0.07545 -2.76175 H 4.39599 1.65369 -2.60735 C 3.16949 -2.05795 -0.47062 H 2.67953 -2.69709 0.28117 C 2.67645 -2.50356 -1.84288 H 3.14088 -1.93176 -2.65605 H 1.58881 -2.40757 -1.95522 H 2.93154 -3.55949 -2.00425 C 4.6751 -2.25326 -0.34104 H 4.92111 -3.31878 -0.44438 H 5.06287 -1.91955 0.62987 H 5.22183 -1.7193 -1.12979 C -1.33315 3.23006 -0.3851 H -2.37915 3.57526 -0.42584 C -0.58291 4.12212 0.59597 H 0.46374 3.80481 0.70703 H -1.04527 4.15054 1.58944 H -0.56992 5.15188 0.21352 C -0.7146 3.37305 -1.77294 H -0.79183 4.41715 -2.10555 H -1.1932 2.74671 -2.5328 H 0.3519 3.11036 -1.75066 C -3.12664 0.93035 -0.48476 H -3.1462 -0.14694 -0.28931 C -4.2913 1.56121 0.26887 H -4.2917 2.65848 0.20104 H -4.30108 1.28597 1.33021 H -5.23822 1.20861 -0.16489 C -3.27563 1.13013 -1.98883 H -4.20401 0.65062 -2.3285 H -2.44939 0.68517 -2.55774 H -3.34539 2.1934 -2.25551 C 0.04861 -2.60168 1.70041 C -1.71258 -2.15516 0.01319 C -2.06652 -2.3559 -1.32711 H -1.29304 -2.32542 -2.09542 C -3.39205 -2.58483 -1.6832 H -3.64578 -2.73199 -2.7317 C -4.38957 -2.62767 -0.70821 H -5.42578 -2.80635 -0.98766 C -4.03604 -2.45325 0.6296 H -4.80039 -2.49705 1.40409 C -2.71213 -2.21807 0.99493 H -2.42463 -2.07586 2.0358 H 0.21801 -2.33909 -0.36324 H 1.14665 -2.75903 1.55266 H -0.41628 -3.61835 1.62404 NAtoms= 77 NQM= 77 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 12 12 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 1 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 IAtWgt= 12 1 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 1 AtZEff= 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 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Aug 17 10:57:46 2017, MaxMem= 2097152000 cpu: 1.6 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C24H46FeN2O2P2 Framework group C1[X(C24H46FeN2O2P2)] Deg. of freedom 225 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 0.402942 0.191422 -0.046607 2 1 0 1.001703 1.549815 -0.216985 3 15 0 2.561269 -0.358103 0.030540 4 15 0 -1.444118 1.436324 0.149597 5 8 0 0.210022 0.068606 -2.923805 6 8 0 -0.284886 -1.928147 2.785492 7 7 0 0.594181 0.472310 2.001524 8 1 0 0.262509 -0.469249 2.355514 9 7 0 -0.356070 -1.910588 0.363759 10 6 0 0.281185 0.085488 -1.754252 11 6 0 2.921530 -0.322764 1.847295 12 1 0 2.740000 -1.336956 2.230845 13 1 0 3.967989 -0.070029 2.064290 14 6 0 1.967904 0.662570 2.497048 15 1 0 1.986377 0.547249 3.593973 16 1 0 2.269419 1.696748 2.275314 17 6 0 -0.295705 1.465212 2.629913 18 1 0 0.168030 2.455873 2.532259 19 1 0 -0.377716 1.252455 3.708976 20 6 0 -1.666337 1.453032 1.983812 21 1 0 -2.286692 2.287432 2.337622 22 1 0 -2.190446 0.517154 2.230905 23 6 0 3.811028 0.823266 -0.701960 24 1 0 4.786149 0.340409 -0.534925 25 6 0 3.839734 2.178085 -0.005232 26 1 0 4.608274 2.808065 -0.473331 27 1 0 4.084726 2.106113 1.060850 28 1 0 2.879134 2.702250 -0.105749 29 6 0 3.600854 1.015701 -2.198659 30 1 0 2.643555 1.515161 -2.399064 31 1 0 3.613339 0.075447 -2.761753 32 1 0 4.395990 1.653690 -2.607348 33 6 0 3.169493 -2.057954 -0.470623 34 1 0 2.679525 -2.697087 0.281174 35 6 0 2.676454 -2.503562 -1.842884 36 1 0 3.140877 -1.931759 -2.656053 37 1 0 1.588808 -2.407568 -1.955223 38 1 0 2.931536 -3.559490 -2.004245 39 6 0 4.675097 -2.253264 -0.341035 40 1 0 4.921114 -3.318777 -0.444380 41 1 0 5.062871 -1.919554 0.629867 42 1 0 5.221834 -1.719299 -1.129790 43 6 0 -1.333154 3.230056 -0.385101 44 1 0 -2.379154 3.575262 -0.425836 45 6 0 -0.582911 4.122121 0.595968 46 1 0 0.463742 3.804813 0.707032 47 1 0 -1.045275 4.150537 1.589440 48 1 0 -0.569923 5.151883 0.213524 49 6 0 -0.714599 3.373052 -1.772941 50 1 0 -0.791829 4.417150 -2.105553 51 1 0 -1.193201 2.746712 -2.532804 52 1 0 0.351897 3.110363 -1.750660 53 6 0 -3.126640 0.930348 -0.484760 54 1 0 -3.146203 -0.146937 -0.289307 55 6 0 -4.291304 1.561206 0.268866 56 1 0 -4.291701 2.658480 0.201035 57 1 0 -4.301082 1.285971 1.330207 58 1 0 -5.238219 1.208605 -0.164887 59 6 0 -3.275626 1.130133 -1.988832 60 1 0 -4.204010 0.650615 -2.328502 61 1 0 -2.449390 0.685165 -2.557737 62 1 0 -3.345386 2.193401 -2.255512 63 6 0 0.048609 -2.601684 1.700413 64 6 0 -1.712578 -2.155157 0.013193 65 6 0 -2.066518 -2.355899 -1.327106 66 1 0 -1.293035 -2.325415 -2.095415 67 6 0 -3.392049 -2.584827 -1.683196 68 1 0 -3.645778 -2.731988 -2.731699 69 6 0 -4.389566 -2.627671 -0.708209 70 1 0 -5.425782 -2.806349 -0.987658 71 6 0 -4.036035 -2.453250 0.629604 72 1 0 -4.800387 -2.497046 1.404094 73 6 0 -2.712125 -2.218066 0.994927 74 1 0 -2.424629 -2.075859 2.035799 75 1 0 0.218005 -2.339091 -0.363243 76 1 0 1.146651 -2.759031 1.552663 77 1 0 -0.416283 -3.618351 1.624041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1753958 0.1197352 0.1023548 Leave Link 202 at Thu Aug 17 10:57:46 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: 10 11 14 17 20 23 25 29 33 35 Centers: 39 43 45 49 53 55 59 63 64 65 Centers: 67 69 71 73 2 8 12 13 15 16 Centers: 18 19 21 22 24 26 27 28 30 31 Centers: 32 34 36 37 38 40 41 42 44 46 Centers: 47 48 50 51 52 54 56 57 58 60 Centers: 61 62 66 68 70 72 74 75 76 77 Centers: 5 6 3 4 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 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1030 symmetry adapted cartesian basis functions of A symmetry. There are 994 symmetry adapted basis functions of A symmetry. 994 basis functions, 1536 primitive gaussians, 1030 cartesian basis functions 133 alpha electrons 133 beta electrons nuclear repulsion energy 4567.0167196455 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= 77 NActive= 77 NUniq= 77 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= 77. 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 = 77 GePol: Total number of spheres = 77 GePol: Number of exposed spheres = 75 ( 97.40%) GePol: Number of points = 4798 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20359 GePol: Number of points with low weight = 363 GePol: Fraction of low-weight points (<1% of avg) = 7.57% GePol: Cavity surface area = 503.982 Ang**2 GePol: Cavity volume = 551.050 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092841727 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 4567.0074354728 Hartrees. Leave Link 301 at Thu Aug 17 10:57:46 2017, MaxMem= 2097152000 cpu: 2.1 (Enter /global/apps/Gaussian/09.d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 77028 NPrTT= 248855 LenC2= 66827 LenP2D= 141981. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 994 RedAO= T EigKep= 1.60D-06 NBF= 994 NBsUse= 991 1.00D-06 EigRej= 8.69D-07 NBFU= 991 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= 1002 1005 1007 1008 1008 MxSgAt= 77 MxSgA2= 77. Leave Link 302 at Thu Aug 17 10:57:50 2017, MaxMem= 2097152000 cpu: 53.5 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 17 10:57:50 2017, MaxMem= 2097152000 cpu: 3.0 (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= -2007.70703909484 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Aug 17 10:58:03 2017, MaxMem= 2097152000 cpu: 203.7 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 3225450 IEndB= 3225450 NGot= 2097152000 MDV= 2095005121 LenX= 2095005121 LenY= 2093943191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 69062412. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 8.01D-15 for 2568 1133. Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-14 for 3818. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-10 for 2939 2898. Iteration 2 A*A^-1 deviation from unit magnitude is 1.33D-14 for 2121. Iteration 2 A*A^-1 deviation from orthogonality is 1.12D-14 for 2006 982. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 364. Iteration 2 A^-1*A deviation from orthogonality is 8.75D-16 for 2300 691. E= -2006.90343678508 DIIS: error= 2.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2006.90343678508 IErMin= 1 ErrMin= 2.05D-02 ErrMax= 2.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D+00 BMatP= 1.09D+00 IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.208 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.09D-02 MaxDP=1.19D+01 OVMax= 3.94D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-02 CP: 9.98D-01 E= -2007.25424392446 Delta-E= -0.350807139379 Rises=F Damp=T DIIS: error= 9.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2007.25424392446 IErMin= 2 ErrMin= 9.87D-03 ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-01 BMatP= 1.09D+00 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 Coeff-Com: -0.772D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.695D+00 0.170D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.63D-02 MaxDP=1.31D+01 DE=-3.51D-01 OVMax= 2.31D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.14D-01 3.58D-01 E= -2007.78389993487 Delta-E= -0.529656010411 Rises=F Damp=F DIIS: error= 2.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2007.78389993487 IErMin= 2 ErrMin= 9.87D-03 ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-01 BMatP= 2.72D-01 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: -0.544D+00 0.116D+01 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.429D+00 0.914D+00 0.515D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.27D-02 MaxDP=4.63D+00 DE=-5.30D-01 OVMax= 1.44D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 7.09D-03 CP: 6.70D-01 3.86D-01 7.68D-01 E= -2007.53857590078 Delta-E= 0.245324034090 Rises=F Damp=F DIIS: error= 3.26D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2007.78389993487 IErMin= 2 ErrMin= 9.87D-03 ErrMax= 3.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-01 BMatP= 1.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.696D+00 0.304D+00 Coeff: 0.000D+00 0.000D+00 0.696D+00 0.304D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=9.79D-03 MaxDP=1.52D+00 DE= 2.45D-01 OVMax= 1.86D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.81D-03 CP: 6.37D-01 7.58D-01 7.38D-01 8.30D-01 E= -2007.69189364743 Delta-E= -0.153317746647 Rises=F Damp=F DIIS: error= 2.44D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -2007.78389993487 IErMin= 2 ErrMin= 9.87D-03 ErrMax= 2.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-01 BMatP= 1.69D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.468D+00 0.282D+00 0.250D+00 Coeff: 0.000D+00 0.000D+00 0.468D+00 0.282D+00 0.250D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=9.38D-03 MaxDP=1.90D+00 DE=-1.53D-01 OVMax= 9.73D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-03 CP: 5.93D-01 3.74D-01 6.96D-01 5.00D-01 2.79D-01 E= -2007.89667413980 Delta-E= -0.204780492369 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2007.89667413980 IErMin= 6 ErrMin= 2.33D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 1.69D-01 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.693D-02-0.138D-01 0.135D+00 0.224D-01 0.273D-01 0.822D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.676D-02-0.135D-01 0.132D+00 0.219D-01 0.267D-01 0.826D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=5.73D-01 DE=-2.05D-01 OVMax= 1.25D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.13D-04 CP: 5.68D-01 3.75D-01 7.38D-01 4.45D-01 2.66D-01 CP: 8.46D-01 E= -2007.89842851063 Delta-E= -0.001754370829 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2007.89842851063 IErMin= 7 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-04 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: -0.337D-04-0.357D-02 0.314D-01 0.362D-02-0.146D-01 0.399D+00 Coeff-Com: 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.224D+00 Coeff-En: 0.776D+00 Coeff: -0.334D-04-0.353D-02 0.310D-01 0.358D-02-0.144D-01 0.397D+00 Coeff: 0.586D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.85D-04 MaxDP=1.07D-01 DE=-1.75D-03 OVMax= 4.14D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 5.73D-01 3.76D-01 7.39D-01 4.71D-01 2.53D-01 CP: 8.24D-01 8.32D-01 E= -2007.89893599849 Delta-E= -0.000507487865 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2007.89893599849 IErMin= 8 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 8.75D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.193D-02 0.215D-02 0.208D-02 0.137D-03-0.116D-01 0.115D+00 Coeff-Com: 0.270D+00 0.623D+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: -0.193D-02 0.214D-02 0.208D-02 0.137D-03-0.115D-01 0.115D+00 Coeff: 0.270D+00 0.624D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=7.46D-05 MaxDP=1.88D-02 DE=-5.07D-04 OVMax= 9.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.62D-05 CP: 5.73D-01 3.75D-01 7.37D-01 4.75D-01 2.51D-01 CP: 8.27D-01 8.37D-01 9.55D-01 E= -2007.89894822215 Delta-E= -0.000012223659 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2007.89894822215 IErMin= 9 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.729D-03-0.153D-02-0.936D-03-0.324D-02 0.144D-01 Coeff-Com: 0.628D-01 0.284D+00 0.644D+00 Coeff: -0.504D-03 0.729D-03-0.153D-02-0.936D-03-0.324D-02 0.144D-01 Coeff: 0.628D-01 0.284D+00 0.644D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=8.63D-03 DE=-1.22D-05 OVMax= 3.38D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 5.73D-01 3.74D-01 7.36D-01 4.72D-01 2.52D-01 CP: 8.35D-01 8.38D-01 9.45D-01 1.20D+00 E= -2007.89894989685 Delta-E= -0.000001674701 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2007.89894989685 IErMin=10 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.764D-04-0.105D-02-0.819D-03 0.289D-03-0.942D-02 Coeff-Com: -0.614D-02 0.576D-01 0.333D+00 0.626D+00 Coeff: 0.111D-03-0.764D-04-0.105D-02-0.819D-03 0.289D-03-0.942D-02 Coeff: -0.614D-02 0.576D-01 0.333D+00 0.626D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=3.12D-03 DE=-1.67D-06 OVMax= 1.67D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.09D-06 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.39D-01 9.32D-01 1.29D+00 1.18D+00 E= -2007.89895030095 Delta-E= -0.000000404098 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2007.89895030095 IErMin=11 ErrMin= 6.92D-06 ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.207D-03-0.396D-03-0.334D-03 0.663D-03-0.680D-02 Coeff-Com: -0.108D-01-0.146D-01 0.487D-01 0.273D+00 0.711D+00 Coeff: 0.156D-03-0.207D-03-0.396D-03-0.334D-03 0.663D-03-0.680D-02 Coeff: -0.108D-01-0.146D-01 0.487D-01 0.273D+00 0.711D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.35D-04 DE=-4.04D-07 OVMax= 8.10D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.39D-01 9.32D-01 1.33D+00 1.23D+00 CP: 1.09D+00 E= -2007.89895034415 Delta-E= -0.000000043199 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2007.89895034415 IErMin=12 ErrMin= 3.90D-06 ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 6.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.691D-04-0.127D-03-0.872D-04 0.287D-03-0.243D-02 Coeff-Com: -0.415D-02-0.137D-01-0.196D-01 0.487D-01 0.365D+00 0.627D+00 Coeff: 0.493D-04-0.691D-04-0.127D-03-0.872D-04 0.287D-03-0.243D-02 Coeff: -0.415D-02-0.137D-01-0.196D-01 0.487D-01 0.365D+00 0.627D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.27D-04 DE=-4.32D-08 OVMax= 2.48D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.10D+00 9.69D-01 E= -2007.89895034938 Delta-E= -0.000000005227 Rises=F Damp=F DIIS: error= 8.39D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2007.89895034938 IErMin=13 ErrMin= 8.39D-07 ErrMax= 8.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 7.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-05-0.681D-05-0.601D-05-0.803D-05 0.617D-04-0.315D-03 Coeff-Com: -0.540D-03-0.473D-02-0.158D-01-0.118D-01 0.863D-01 0.323D+00 Coeff-Com: 0.623D+00 Coeff: 0.443D-05-0.681D-05-0.601D-05-0.803D-05 0.617D-04-0.315D-03 Coeff: -0.540D-03-0.473D-02-0.158D-01-0.118D-01 0.863D-01 0.323D+00 Coeff: 0.623D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=8.05D-05 DE=-5.23D-09 OVMax= 9.91D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 9.93D-01 1.08D+00 E= -2007.89895035079 Delta-E= -0.000000001417 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2007.89895035079 IErMin=14 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-05 0.450D-05 0.908D-05 0.250D-05 0.746D-06 0.788D-04 Coeff-Com: 0.127D-03-0.102D-02-0.573D-02-0.102D-01 0.785D-02 0.103D+00 Coeff-Com: 0.337D+00 0.569D+00 Coeff: -0.320D-05 0.450D-05 0.908D-05 0.250D-05 0.746D-06 0.788D-04 Coeff: 0.127D-03-0.102D-02-0.573D-02-0.102D-01 0.785D-02 0.103D+00 Coeff: 0.337D+00 0.569D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=3.85D-05 DE=-1.42D-09 OVMax= 2.36D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 1.01D+00 1.08D+00 9.81D-01 E= -2007.89895035086 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2007.89895035086 IErMin=15 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-05 0.362D-05 0.888D-05 0.277D-05-0.105D-04 0.105D-03 Coeff-Com: 0.131D-03 0.209D-03-0.277D-03-0.350D-02-0.116D-01-0.483D-02 Coeff-Com: 0.662D-01 0.306D+00 0.648D+00 Coeff: -0.232D-05 0.362D-05 0.888D-05 0.277D-05-0.105D-04 0.105D-03 Coeff: 0.131D-03 0.209D-03-0.277D-03-0.350D-02-0.116D-01-0.483D-02 Coeff: 0.662D-01 0.306D+00 0.648D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=9.98D-06 DE=-6.37D-11 OVMax= 1.48D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 1.00D+00 1.09D+00 9.91D-01 1.35D+00 E= -2007.89895035079 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2007.89895035086 IErMin=16 ErrMin= 8.90D-08 ErrMax= 8.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-06 0.104D-05 0.387D-05 0.127D-05-0.603D-05 0.457D-04 Coeff-Com: 0.414D-04 0.245D-03 0.705D-03-0.369D-03-0.744D-02-0.184D-01 Coeff-Com: -0.143D-01 0.810D-01 0.367D+00 0.591D+00 Coeff: -0.622D-06 0.104D-05 0.387D-05 0.127D-05-0.603D-05 0.457D-04 Coeff: 0.414D-04 0.245D-03 0.705D-03-0.369D-03-0.744D-02-0.184D-01 Coeff: -0.143D-01 0.810D-01 0.367D+00 0.591D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=6.44D-06 DE= 6.46D-11 OVMax= 7.18D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 1.01D+00 1.08D+00 1.02D+00 1.42D+00 CP: 1.13D+00 E= -2007.89895035041 Delta-E= 0.000000000377 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -2007.89895035086 IErMin=17 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-13 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-06-0.214D-06 0.361D-06 0.241D-06-0.110D-05 0.570D-05 Coeff-Com: 0.157D-06 0.711D-04 0.333D-03 0.443D-03-0.103D-02-0.718D-02 Coeff-Com: -0.190D-01-0.272D-01 0.398D-01 0.282D+00 0.732D+00 Coeff: 0.137D-06-0.214D-06 0.361D-06 0.241D-06-0.110D-05 0.570D-05 Coeff: 0.157D-06 0.711D-04 0.333D-03 0.443D-03-0.103D-02-0.718D-02 Coeff: -0.190D-01-0.272D-01 0.398D-01 0.282D+00 0.732D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.91D-06 DE= 3.77D-10 OVMax= 4.34D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 1.01D+00 1.08D+00 1.02D+00 1.44D+00 CP: 1.14D+00 1.15D+00 E= -2007.89895035054 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 5.96D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -2007.89895035086 IErMin=18 ErrMin= 5.96D-09 ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-14 BMatP= 5.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-06-0.186D-06-0.344D-06 0.349D-07 0.256D-06-0.303D-05 Coeff-Com: -0.482D-05-0.498D-05 0.142D-04 0.174D-03 0.382D-03-0.341D-03 Coeff-Com: -0.442D-02-0.190D-01-0.293D-01 0.236D-01 0.267D+00 0.762D+00 Coeff: 0.106D-06-0.186D-06-0.344D-06 0.349D-07 0.256D-06-0.303D-05 Coeff: -0.482D-05-0.498D-05 0.142D-04 0.174D-03 0.382D-03-0.341D-03 Coeff: -0.442D-02-0.190D-01-0.293D-01 0.236D-01 0.267D+00 0.762D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.09D-06 DE=-1.30D-10 OVMax= 1.88D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 1.01D+00 1.08D+00 1.02D+00 1.44D+00 CP: 1.13D+00 1.29D+00 1.51D+00 E= -2007.89895035075 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 4.35D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -2007.89895035086 IErMin=19 ErrMin= 4.35D-09 ErrMax= 4.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 5.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-07-0.346D-07-0.319D-06-0.174D-07 0.243D-06-0.247D-05 Coeff-Com: -0.188D-05-0.768D-05-0.299D-04 0.538D-04 0.334D-03 0.832D-03 Coeff-Com: 0.198D-03-0.699D-02-0.229D-01-0.292D-01 0.404D-01 0.428D+00 Coeff-Com: 0.589D+00 Coeff: 0.167D-07-0.346D-07-0.319D-06-0.174D-07 0.243D-06-0.247D-05 Coeff: -0.188D-05-0.768D-05-0.299D-04 0.538D-04 0.334D-03 0.832D-03 Coeff: 0.198D-03-0.699D-02-0.229D-01-0.292D-01 0.404D-01 0.428D+00 Coeff: 0.589D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.25D-06 DE=-2.10D-10 OVMax= 5.86D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 8.76D-09 CP: 5.73D-01 3.74D-01 7.36D-01 4.71D-01 2.52D-01 CP: 8.38D-01 8.40D-01 9.31D-01 1.33D+00 1.23D+00 CP: 1.08D+00 1.00D+00 1.08D+00 1.02D+00 1.45D+00 CP: 1.15D+00 1.36D+00 2.04D+00 1.91D+00 E= -2007.89895035101 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 7.52D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2007.89895035101 IErMin=19 ErrMin= 4.35D-09 ErrMax= 7.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-15 BMatP= 1.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.97D-15 Inversion failed. Reducing to 19 matrices. Coeff-Com: -0.455D-08-0.245D-06-0.818D-08 0.180D-06-0.184D-05-0.121D-05 Coeff-Com: -0.550D-05-0.256D-04 0.354D-04 0.248D-03 0.689D-03 0.323D-03 Coeff-Com: -0.512D-02-0.178D-01-0.247D-01 0.253D-01 0.333D+00 0.486D+00 Coeff-Com: 0.203D+00 Coeff: -0.455D-08-0.245D-06-0.818D-08 0.180D-06-0.184D-05-0.121D-05 Coeff: -0.550D-05-0.256D-04 0.354D-04 0.248D-03 0.689D-03 0.323D-03 Coeff: -0.512D-02-0.178D-01-0.247D-01 0.253D-01 0.333D+00 0.486D+00 Coeff: 0.203D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.84D-06 DE=-2.55D-10 OVMax= 7.71D-09 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2007.89895035230 Delta-E= -0.000000001289 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2007.89895035230 IErMin=18 ErrMin= 4.35D-09 ErrMax= 1.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.85D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.01D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.82D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.529D-06 0.456D-05 0.214D-04 0.489D-04-0.623D-04-0.193D-03 Coeff-Com: -0.405D-03-0.150D-02-0.342D-02-0.601D-02 0.140D-01 0.192D+00 Coeff-Com: 0.362D+00 0.328D+00 0.115D+00 Coeff: -0.529D-06 0.456D-05 0.214D-04 0.489D-04-0.623D-04-0.193D-03 Coeff: -0.405D-03-0.150D-02-0.342D-02-0.601D-02 0.140D-01 0.192D+00 Coeff: 0.362D+00 0.328D+00 0.115D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=3.52D-06 DE=-1.29D-09 OVMax= 8.35D-09 Cycle 22 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 E= -2007.89895035173 Delta-E= 0.000000000567 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 22 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2007.89895035230 IErMin=13 ErrMin= 4.35D-09 ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.40D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.318D-06-0.890D-06 0.219D-04 0.356D-04 0.169D-03 0.146D-03 Coeff-Com: -0.227D-02-0.801D-02-0.142D-01 0.408D-02 0.172D+00 0.315D+00 Coeff-Com: 0.288D+00-0.105D+01 0.130D+01 Coeff: 0.318D-06-0.890D-06 0.219D-04 0.356D-04 0.169D-03 0.146D-03 Coeff: -0.227D-02-0.801D-02-0.142D-01 0.408D-02 0.172D+00 0.315D+00 Coeff: 0.288D+00-0.105D+01 0.130D+01 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=3.76D-06 DE= 5.67D-10 OVMax= 1.28D-08 Cycle 23 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 2.10D+00 E= -2007.89895035200 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 9.68D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -2007.89895035230 IErMin=12 ErrMin= 4.35D-09 ErrMax= 9.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.58D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.176D-05 0.206D-04 0.333D-04 0.163D-03 0.132D-03-0.229D-02 Coeff-Com: -0.802D-02-0.139D-01 0.613D-02 0.178D+00 0.320D+00 0.228D+00 Coeff-Com: -0.114D+01 0.117D+01 0.264D+00 Coeff: -0.176D-05 0.206D-04 0.333D-04 0.163D-03 0.132D-03-0.229D-02 Coeff: -0.802D-02-0.139D-01 0.613D-02 0.178D+00 0.320D+00 0.228D+00 Coeff: -0.114D+01 0.117D+01 0.264D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.84D-06 DE=-2.69D-10 OVMax= 1.90D-09 Cycle 24 Pass 1 IDiag 1: RMSU= 3.96D-09 CP: 1.00D+00 2.56D+00 1.38D+00 E= -2007.89895035200 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 9.05D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -2007.89895035230 IErMin=11 ErrMin= 4.35D-09 ErrMax= 9.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.40D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.230D-04 0.307D-04 0.142D-03 0.562D-04-0.250D-02-0.835D-02 Coeff-Com: -0.139D-01 0.760D-02 0.183D+00 0.324D+00 0.224D+00-0.120D+01 Coeff-Com: 0.122D+01 0.496D+00-0.238D+00 Coeff: 0.230D-04 0.307D-04 0.142D-03 0.562D-04-0.250D-02-0.835D-02 Coeff: -0.139D-01 0.760D-02 0.183D+00 0.324D+00 0.224D+00-0.120D+01 Coeff: 0.122D+01 0.496D+00-0.238D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=1.60D-06 DE= 4.55D-12 OVMax= 1.25D-09 Cycle 25 Pass 1 IDiag 1: RMSU= 3.44D-09 CP: 1.00D+00 2.52D+00 1.15D+00 9.01D-01 E= -2007.89895035190 Delta-E= 0.000000000092 Rises=F Damp=F DIIS: error= 9.20D-09 at cycle 25 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -2007.89895035230 IErMin=10 ErrMin= 4.35D-09 ErrMax= 9.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.24D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.504D-05 0.216D-03 0.410D-03-0.166D-02-0.757D-02-0.154D-01 Coeff-Com: -0.430D-03 0.165D+00 0.308D+00 0.228D+00-0.132D+01 0.108D+01 Coeff-Com: 0.105D+01-0.933D+00 0.448D+00 Coeff: 0.504D-05 0.216D-03 0.410D-03-0.166D-02-0.757D-02-0.154D-01 Coeff: -0.430D-03 0.165D+00 0.308D+00 0.228D+00-0.132D+01 0.108D+01 Coeff: 0.105D+01-0.933D+00 0.448D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.76D-06 DE= 9.19D-11 OVMax= 4.39D-09 Cycle 26 Pass 1 IDiag 1: RMSU= 5.20D-09 CP: 1.00D+00 2.89D+00 1.18D+00 3.72D-01 1.95D+00 E= -2007.89895035234 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 8.84D-09 at cycle 26 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2007.89895035234 IErMin= 9 ErrMin= 4.35D-09 ErrMax= 8.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.217D-03 0.423D-03-0.163D-02-0.767D-02-0.159D-01-0.170D-02 Coeff-Com: 0.164D+00 0.312D+00 0.244D+00-0.135D+01 0.111D+01 0.115D+01 Coeff-Com: -0.105D+01 0.650D+00-0.204D+00 Coeff: 0.217D-03 0.423D-03-0.163D-02-0.767D-02-0.159D-01-0.170D-02 Coeff: 0.164D+00 0.312D+00 0.244D+00-0.135D+01 0.111D+01 0.115D+01 Coeff: -0.105D+01 0.650D+00-0.204D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=1.50D-06 DE=-4.40D-10 OVMax= 1.13D-09 Cycle 27 Pass 1 IDiag 1: RMSU= 1.99D-09 CP: 1.00D+00 2.73D+00 1.11D+00 4.12D-01 1.42D+00 CP: 7.61D-01 E= -2007.89895035262 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 9.07D-09 at cycle 27 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2007.89895035262 IErMin= 8 ErrMin= 4.35D-09 ErrMax= 9.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.94D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.314D-03-0.875D-03-0.584D-02-0.164D-01-0.144D-01 0.125D+00 Coeff-Com: 0.290D+00 0.330D+00-0.133D+01 0.962D+00 0.139D+01-0.151D+01 Coeff-Com: 0.112D+01-0.107D+01 0.738D+00 Coeff: 0.314D-03-0.875D-03-0.584D-02-0.164D-01-0.144D-01 0.125D+00 Coeff: 0.290D+00 0.330D+00-0.133D+01 0.962D+00 0.139D+01-0.151D+01 Coeff: 0.112D+01-0.107D+01 0.738D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=1.15D-06 DE=-2.78D-10 OVMax= 7.96D-09 Cycle 28 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 1.00D+00 2.67D+00 4.83D-01 3.38D-01 1.90D+00 CP: 5.89D-01 1.18D+00 E= -2007.89895035230 Delta-E= 0.000000000325 Rises=F Damp=F DIIS: error= 9.37D-09 at cycle 28 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2007.89895035262 IErMin= 7 ErrMin= 4.35D-09 ErrMax= 9.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.82D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.179D-02-0.589D-02-0.114D-01 0.192D-02 0.137D+00 0.271D+00 Coeff-Com: 0.337D+00-0.130D+01 0.878D+00 0.124D+01-0.106D+01 0.902D+00 Coeff-Com: -0.145D+01 0.447D+00 0.618D+00 Coeff: -0.179D-02-0.589D-02-0.114D-01 0.192D-02 0.137D+00 0.271D+00 Coeff: 0.337D+00-0.130D+01 0.878D+00 0.124D+01-0.106D+01 0.902D+00 Coeff: -0.145D+01 0.447D+00 0.618D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=1.68D-06 DE= 3.25D-10 OVMax= 6.43D-09 Cycle 29 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 2.50D+00 3.24D-01 6.07D-01 2.26D+00 CP: 1.28D-02 1.40D+00 1.49D+00 E= -2007.89895035274 Delta-E= -0.000000000443 Rises=F Damp=F DIIS: error= 9.59D-09 at cycle 29 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2007.89895035274 IErMin= 6 ErrMin= 4.35D-09 ErrMax= 9.59D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-14 BMatP= 9.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.82D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.164D-02-0.560D-02-0.115D-01 0.133D+00 0.269D+00 0.349D+00 Coeff-Com: -0.128D+01 0.859D+00 0.118D+01-0.914D+00 0.781D+00-0.147D+01 Coeff-Com: 0.387D+00 0.571D+00 0.146D+00 Coeff: -0.164D-02-0.560D-02-0.115D-01 0.133D+00 0.269D+00 0.349D+00 Coeff: -0.128D+01 0.859D+00 0.118D+01-0.914D+00 0.781D+00-0.147D+01 Coeff: 0.387D+00 0.571D+00 0.146D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=4.25D-07 DE=-4.43D-10 OVMax= 7.95D-10 Error on total polarization charges = 0.06721 SCF Done: E(RM06) = -2007.89895035 A.U. after 29 cycles NFock= 29 Conv=0.27D-08 -V/T= 2.0303 KE= 1.948764188919D+03 PE=-1.383985261987D+04 EE= 5.316182045124D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.83 (included in total energy above) Leave Link 502 at Thu Aug 17 11:43:10 2017, MaxMem= 2097152000 cpu: 43189.0 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Aug 17 11:43:11 2017, MaxMem= 2097152000 cpu: 0.0 (Enter /global/apps/Gaussian/09.d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23293 -77.23110 -19.23606 -19.09797 -14.39384 Alpha occ. eigenvalues -- -14.38598 -10.30812 -10.27763 -10.27146 -10.26054 Alpha occ. eigenvalues -- -10.25905 -10.24587 -10.24527 -10.24419 -10.23769 Alpha occ. eigenvalues -- -10.23746 -10.23583 -10.23578 -10.23448 -10.23254 Alpha occ. eigenvalues -- -10.23075 -10.22639 -10.22621 -10.22517 -10.22432 Alpha occ. eigenvalues -- -10.22402 -10.22323 -10.22277 -10.22159 -10.22029 Alpha occ. eigenvalues -- -6.66234 -6.66041 -4.78093 -4.78053 -4.77904 Alpha occ. eigenvalues -- -4.77857 -4.77774 -4.77582 -3.46894 -2.25579 Alpha occ. eigenvalues -- -2.23977 -2.23374 -1.10344 -0.96913 -0.92915 Alpha occ. eigenvalues -- -0.91251 -0.84969 -0.82443 -0.82014 -0.79570 Alpha occ. eigenvalues -- -0.79200 -0.78386 -0.75414 -0.74070 -0.73750 Alpha occ. eigenvalues -- -0.69657 -0.69417 -0.69247 -0.68829 -0.66483 Alpha occ. eigenvalues -- -0.65614 -0.62709 -0.61587 -0.60796 -0.60323 Alpha occ. eigenvalues -- -0.59476 -0.59099 -0.58029 -0.55614 -0.53917 Alpha occ. eigenvalues -- -0.53530 -0.52753 -0.49926 -0.49636 -0.49138 Alpha occ. eigenvalues -- -0.48204 -0.47578 -0.46962 -0.46715 -0.46129 Alpha occ. eigenvalues -- -0.45740 -0.45561 -0.45147 -0.44297 -0.43842 Alpha occ. eigenvalues -- -0.43620 -0.43587 -0.43349 -0.43123 -0.42688 Alpha occ. eigenvalues -- -0.42339 -0.42108 -0.41712 -0.41295 -0.41229 Alpha occ. eigenvalues -- -0.41060 -0.40896 -0.40286 -0.39589 -0.39132 Alpha occ. eigenvalues -- -0.38961 -0.38827 -0.38691 -0.37515 -0.37218 Alpha occ. eigenvalues -- -0.36496 -0.36365 -0.36216 -0.36028 -0.35937 Alpha occ. eigenvalues -- -0.35737 -0.35369 -0.34935 -0.34759 -0.34678 Alpha occ. eigenvalues -- -0.34523 -0.34374 -0.33725 -0.32552 -0.31717 Alpha occ. eigenvalues -- -0.31404 -0.30553 -0.29942 -0.29464 -0.27630 Alpha occ. eigenvalues -- -0.26466 -0.26056 -0.24074 -0.22735 -0.22508 Alpha occ. eigenvalues -- -0.21080 -0.20272 -0.19963 Alpha virt. eigenvalues -- -0.03089 -0.02888 -0.02785 -0.02552 -0.01843 Alpha virt. eigenvalues -- -0.01403 -0.01255 -0.01213 -0.00869 -0.00594 Alpha virt. eigenvalues -- -0.00506 0.00145 0.00229 0.00440 0.00583 Alpha virt. eigenvalues -- 0.00716 0.00815 0.01166 0.01565 0.01867 Alpha virt. eigenvalues -- 0.02553 0.02576 0.02656 0.02984 0.03130 Alpha virt. eigenvalues -- 0.03299 0.03664 0.03785 0.04001 0.04335 Alpha virt. eigenvalues -- 0.04676 0.04755 0.05112 0.05289 0.05593 Alpha virt. eigenvalues -- 0.05887 0.06033 0.06298 0.06515 0.06691 Alpha virt. eigenvalues -- 0.07149 0.07393 0.07651 0.07816 0.08067 Alpha virt. eigenvalues -- 0.08238 0.08330 0.08503 0.08585 0.08834 Alpha virt. eigenvalues -- 0.08868 0.09329 0.09551 0.09692 0.09881 Alpha virt. eigenvalues -- 0.10006 0.10106 0.10600 0.10642 0.10971 Alpha virt. eigenvalues -- 0.11237 0.11369 0.11557 0.11664 0.11830 Alpha virt. eigenvalues -- 0.12119 0.12264 0.12363 0.12557 0.12911 Alpha virt. eigenvalues -- 0.12994 0.13097 0.13402 0.13572 0.13814 Alpha virt. eigenvalues -- 0.13906 0.14095 0.14354 0.14703 0.14957 Alpha virt. eigenvalues -- 0.15059 0.15256 0.15405 0.15521 0.15742 Alpha virt. eigenvalues -- 0.16184 0.16389 0.16516 0.16642 0.16777 Alpha virt. eigenvalues -- 0.16983 0.17167 0.17521 0.17678 0.17922 Alpha virt. eigenvalues -- 0.18000 0.18039 0.18285 0.18389 0.18481 Alpha virt. eigenvalues -- 0.18614 0.18674 0.18892 0.19350 0.19396 Alpha virt. eigenvalues -- 0.19547 0.19711 0.19924 0.20029 0.20157 Alpha virt. eigenvalues -- 0.20340 0.20609 0.20663 0.20908 0.21087 Alpha virt. eigenvalues -- 0.21156 0.21438 0.21779 0.21850 0.22072 Alpha virt. eigenvalues -- 0.22256 0.22553 0.22728 0.22980 0.23037 Alpha virt. eigenvalues -- 0.23182 0.23497 0.23753 0.23831 0.24118 Alpha virt. eigenvalues -- 0.24215 0.24329 0.24569 0.24714 0.24921 Alpha virt. eigenvalues -- 0.25265 0.25297 0.25383 0.25450 0.25850 Alpha virt. eigenvalues -- 0.25936 0.26152 0.26436 0.26761 0.27033 Alpha virt. eigenvalues -- 0.27150 0.27336 0.27552 0.27592 0.27761 Alpha virt. eigenvalues -- 0.28246 0.28634 0.28762 0.28997 0.29036 Alpha virt. eigenvalues -- 0.29311 0.29438 0.29658 0.29986 0.30231 Alpha virt. eigenvalues -- 0.30567 0.30781 0.30891 0.31190 0.31509 Alpha virt. eigenvalues -- 0.31847 0.32291 0.32414 0.32619 0.32908 Alpha virt. eigenvalues -- 0.33164 0.33255 0.33845 0.34125 0.34500 Alpha virt. eigenvalues -- 0.34748 0.35210 0.35405 0.35590 0.35709 Alpha virt. eigenvalues -- 0.36317 0.36701 0.37071 0.37790 0.37983 Alpha virt. eigenvalues -- 0.38098 0.38433 0.38849 0.39250 0.39916 Alpha virt. eigenvalues -- 0.40029 0.40495 0.40918 0.41286 0.41456 Alpha virt. eigenvalues -- 0.41931 0.42359 0.42953 0.43075 0.43657 Alpha virt. eigenvalues -- 0.44378 0.44692 0.44921 0.45636 0.46103 Alpha virt. eigenvalues -- 0.46311 0.46834 0.47190 0.47665 0.48432 Alpha virt. eigenvalues -- 0.48616 0.48905 0.49279 0.49552 0.50193 Alpha virt. eigenvalues -- 0.50613 0.51266 0.51387 0.52075 0.52768 Alpha virt. eigenvalues -- 0.52995 0.53196 0.53667 0.54201 0.54397 Alpha virt. eigenvalues -- 0.54457 0.54835 0.55317 0.55705 0.56315 Alpha virt. eigenvalues -- 0.56647 0.56858 0.57331 0.57619 0.57835 Alpha virt. eigenvalues -- 0.58420 0.58729 0.58972 0.59086 0.59488 Alpha virt. eigenvalues -- 0.60002 0.60323 0.60377 0.60772 0.61341 Alpha virt. eigenvalues -- 0.61459 0.61884 0.62012 0.62675 0.62830 Alpha virt. eigenvalues -- 0.62872 0.63170 0.63707 0.63886 0.64231 Alpha virt. eigenvalues -- 0.64490 0.64776 0.65255 0.65550 0.65756 Alpha virt. eigenvalues -- 0.66057 0.66315 0.66942 0.67251 0.67506 Alpha virt. eigenvalues -- 0.67768 0.67968 0.68495 0.68683 0.69076 Alpha virt. eigenvalues -- 0.69289 0.69423 0.69762 0.69956 0.70335 Alpha virt. eigenvalues -- 0.70351 0.70852 0.71116 0.71307 0.71428 Alpha virt. eigenvalues -- 0.71765 0.72034 0.72303 0.72445 0.72710 Alpha virt. eigenvalues -- 0.73128 0.73291 0.73642 0.73906 0.74079 Alpha virt. eigenvalues -- 0.74509 0.74872 0.75583 0.75824 0.75872 Alpha virt. eigenvalues -- 0.76220 0.76606 0.76912 0.76987 0.77451 Alpha virt. eigenvalues -- 0.77978 0.78411 0.78740 0.79044 0.79154 Alpha virt. eigenvalues -- 0.79505 0.79901 0.80299 0.80373 0.80627 Alpha virt. eigenvalues -- 0.81144 0.81283 0.81417 0.81917 0.82667 Alpha virt. eigenvalues -- 0.83125 0.83638 0.83983 0.84199 0.84423 Alpha virt. eigenvalues -- 0.85050 0.85610 0.86370 0.86789 0.86887 Alpha virt. eigenvalues -- 0.87237 0.87970 0.88543 0.88599 0.89094 Alpha virt. eigenvalues -- 0.89559 0.90202 0.90895 0.91285 0.91907 Alpha virt. eigenvalues -- 0.92322 0.92748 0.93326 0.94220 0.94514 Alpha virt. eigenvalues -- 0.95199 0.96014 0.96938 0.97268 0.97551 Alpha virt. eigenvalues -- 0.98006 0.98752 0.98983 1.00161 1.00816 Alpha virt. eigenvalues -- 1.01168 1.01514 1.02532 1.03170 1.03908 Alpha virt. eigenvalues -- 1.04052 1.05451 1.06110 1.06581 1.06967 Alpha virt. eigenvalues -- 1.07554 1.08146 1.08300 1.09140 1.10179 Alpha virt. eigenvalues -- 1.10412 1.10912 1.11620 1.12168 1.12314 Alpha virt. eigenvalues -- 1.13100 1.14344 1.14640 1.15082 1.15579 Alpha virt. eigenvalues -- 1.16113 1.17107 1.17772 1.18409 1.19101 Alpha virt. eigenvalues -- 1.20155 1.21025 1.22064 1.22817 1.24184 Alpha virt. eigenvalues -- 1.25295 1.25663 1.26954 1.28000 1.28464 Alpha virt. eigenvalues -- 1.28797 1.29111 1.29895 1.30478 1.31645 Alpha virt. eigenvalues -- 1.32151 1.32949 1.33866 1.34343 1.34654 Alpha virt. eigenvalues -- 1.35938 1.36759 1.37471 1.38585 1.39399 Alpha virt. eigenvalues -- 1.39491 1.41064 1.41475 1.42088 1.42573 Alpha virt. eigenvalues -- 1.42878 1.43947 1.44186 1.44826 1.45926 Alpha virt. eigenvalues -- 1.46672 1.47087 1.47498 1.47867 1.48138 Alpha virt. eigenvalues -- 1.48843 1.49345 1.49438 1.50104 1.50237 Alpha virt. eigenvalues -- 1.50934 1.50967 1.51607 1.51791 1.52075 Alpha virt. eigenvalues -- 1.52688 1.52819 1.53307 1.53863 1.54025 Alpha virt. eigenvalues -- 1.54983 1.55178 1.55775 1.56229 1.56344 Alpha virt. eigenvalues -- 1.57045 1.57206 1.57532 1.58070 1.58911 Alpha virt. eigenvalues -- 1.59085 1.59272 1.59716 1.60492 1.60620 Alpha virt. eigenvalues -- 1.61103 1.61646 1.62340 1.62398 1.62581 Alpha virt. eigenvalues -- 1.62950 1.63167 1.63342 1.63892 1.64135 Alpha virt. eigenvalues -- 1.64590 1.64721 1.65069 1.65449 1.65931 Alpha virt. eigenvalues -- 1.66130 1.66677 1.66951 1.67010 1.67663 Alpha virt. eigenvalues -- 1.67935 1.68249 1.69029 1.69510 1.69553 Alpha virt. eigenvalues -- 1.70542 1.70816 1.71179 1.71481 1.72359 Alpha virt. eigenvalues -- 1.72546 1.73025 1.73422 1.73723 1.74269 Alpha virt. eigenvalues -- 1.74658 1.75114 1.75833 1.76244 1.76414 Alpha virt. eigenvalues -- 1.76882 1.77219 1.77501 1.77901 1.78676 Alpha virt. eigenvalues -- 1.78913 1.79263 1.79633 1.79959 1.80697 Alpha virt. eigenvalues -- 1.81036 1.82106 1.82438 1.82714 1.82928 Alpha virt. eigenvalues -- 1.83491 1.83611 1.84096 1.84573 1.84992 Alpha virt. eigenvalues -- 1.86117 1.86529 1.86689 1.86936 1.87266 Alpha virt. eigenvalues -- 1.87837 1.88675 1.88976 1.90046 1.91424 Alpha virt. eigenvalues -- 1.92008 1.92262 1.93040 1.93620 1.94062 Alpha virt. eigenvalues -- 1.94542 1.94899 1.95104 1.95999 1.96146 Alpha virt. eigenvalues -- 1.96881 1.97301 1.97677 1.98266 1.98784 Alpha virt. eigenvalues -- 1.99437 2.00070 2.00878 2.01021 2.01745 Alpha virt. eigenvalues -- 2.02519 2.03031 2.03692 2.04270 2.05553 Alpha virt. eigenvalues -- 2.05806 2.06115 2.06775 2.07905 2.08039 Alpha virt. eigenvalues -- 2.08667 2.09329 2.09657 2.09874 2.10938 Alpha virt. eigenvalues -- 2.11320 2.11560 2.12699 2.13343 2.13747 Alpha virt. eigenvalues -- 2.14636 2.14736 2.16393 2.16696 2.17414 Alpha virt. eigenvalues -- 2.18319 2.18553 2.19321 2.20493 2.20694 Alpha virt. eigenvalues -- 2.21256 2.21583 2.23501 2.24663 2.25109 Alpha virt. eigenvalues -- 2.25280 2.26389 2.26907 2.27547 2.28001 Alpha virt. eigenvalues -- 2.28457 2.29144 2.29563 2.29946 2.31208 Alpha virt. eigenvalues -- 2.32360 2.32753 2.32968 2.33540 2.34018 Alpha virt. eigenvalues -- 2.34352 2.34611 2.35470 2.36805 2.37200 Alpha virt. eigenvalues -- 2.38038 2.38297 2.38857 2.39138 2.40079 Alpha virt. eigenvalues -- 2.40772 2.40909 2.41890 2.43244 2.44021 Alpha virt. eigenvalues -- 2.44530 2.45202 2.46184 2.46731 2.46999 Alpha virt. eigenvalues -- 2.47315 2.47764 2.47979 2.48208 2.48650 Alpha virt. eigenvalues -- 2.48760 2.50096 2.50292 2.50695 2.50767 Alpha virt. eigenvalues -- 2.51108 2.51393 2.51915 2.52315 2.52612 Alpha virt. eigenvalues -- 2.53005 2.53377 2.53963 2.54345 2.55538 Alpha virt. eigenvalues -- 2.56412 2.57113 2.57450 2.58426 2.58693 Alpha virt. eigenvalues -- 2.59906 2.60360 2.60884 2.61438 2.61923 Alpha virt. eigenvalues -- 2.62331 2.62388 2.62886 2.63843 2.64660 Alpha virt. eigenvalues -- 2.64900 2.65164 2.65656 2.66321 2.66568 Alpha virt. eigenvalues -- 2.66809 2.67433 2.68214 2.68897 2.69278 Alpha virt. eigenvalues -- 2.69990 2.70488 2.70599 2.70995 2.71613 Alpha virt. eigenvalues -- 2.72031 2.72808 2.73638 2.74394 2.74413 Alpha virt. eigenvalues -- 2.74977 2.75328 2.76027 2.76681 2.78026 Alpha virt. eigenvalues -- 2.78967 2.79343 2.80186 2.80752 2.82187 Alpha virt. eigenvalues -- 2.82327 2.83156 2.84035 2.84523 2.84773 Alpha virt. eigenvalues -- 2.86120 2.86428 2.87456 2.87676 2.88319 Alpha virt. eigenvalues -- 2.88365 2.88918 2.89424 2.89889 2.90745 Alpha virt. eigenvalues -- 2.91127 2.92126 2.92621 2.93465 2.93573 Alpha virt. eigenvalues -- 2.94258 2.94964 2.95854 2.97110 2.97867 Alpha virt. eigenvalues -- 2.98469 2.99263 3.00041 3.00650 3.00959 Alpha virt. eigenvalues -- 3.01788 3.02213 3.03572 3.03780 3.05217 Alpha virt. eigenvalues -- 3.06215 3.06547 3.08854 3.10748 3.13870 Alpha virt. eigenvalues -- 3.15739 3.16894 3.18463 3.19349 3.20389 Alpha virt. eigenvalues -- 3.21681 3.22726 3.23440 3.24576 3.25125 Alpha virt. eigenvalues -- 3.27084 3.28933 3.29776 3.30496 3.32242 Alpha virt. eigenvalues -- 3.34994 3.37035 3.37607 3.38674 3.39769 Alpha virt. eigenvalues -- 3.40236 3.40778 3.42589 3.43453 3.43546 Alpha virt. eigenvalues -- 3.45053 3.48007 3.48618 3.49945 3.50294 Alpha virt. eigenvalues -- 3.51208 3.52102 3.53067 3.57452 3.61907 Alpha virt. eigenvalues -- 3.64042 3.66808 3.67561 3.69613 3.71061 Alpha virt. eigenvalues -- 3.71322 3.72672 3.72825 3.73255 3.73677 Alpha virt. eigenvalues -- 3.74075 3.74814 3.76084 3.76561 3.76753 Alpha virt. eigenvalues -- 3.77064 3.77503 3.77755 3.77820 3.78223 Alpha virt. eigenvalues -- 3.78443 3.78940 3.79591 3.80179 3.90659 Alpha virt. eigenvalues -- 3.92212 3.93204 4.00012 4.03005 4.03439 Alpha virt. eigenvalues -- 4.04579 4.05045 4.06141 4.08313 4.11387 Alpha virt. eigenvalues -- 4.12600 4.13455 4.14473 4.16432 4.17065 Alpha virt. eigenvalues -- 4.24455 4.24796 4.26172 4.26890 4.29409 Alpha virt. eigenvalues -- 4.35678 4.48322 4.62495 4.69530 4.84248 Alpha virt. eigenvalues -- 4.85143 4.86201 4.96760 5.23065 5.25937 Alpha virt. eigenvalues -- 5.32043 5.38305 5.82442 5.82947 6.01843 Alpha virt. eigenvalues -- 6.02695 6.03278 6.03601 6.05028 6.15336 Alpha virt. eigenvalues -- 6.16748 7.43229 7.44249 14.36017 14.38547 Alpha virt. eigenvalues -- 14.39700 14.43342 14.45578 14.48536 23.68637 Alpha virt. eigenvalues -- 23.82128 23.83590 23.83927 23.85492 23.87108 Alpha virt. eigenvalues -- 23.88107 23.89095 23.92582 23.93823 23.95171 Alpha virt. eigenvalues -- 23.95861 23.96132 23.96660 23.97181 23.97880 Alpha virt. eigenvalues -- 23.98797 23.99063 23.99905 24.00479 24.01973 Alpha virt. eigenvalues -- 24.05743 24.08795 24.17948 35.63144 35.64386 Alpha virt. eigenvalues -- 49.99279 50.07578 85.54839 94.92806 94.98740 Alpha virt. eigenvalues -- 95.11977 163.60875 163.61495 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.586955 2 H 0.118200 3 P 1.045903 4 P 1.387150 5 O -0.171439 6 O -0.587711 7 N -0.236281 8 H 0.362691 9 N 0.465748 10 C -0.597669 11 C -0.384792 12 H 0.214851 13 H 0.213093 14 C -0.301777 15 H 0.198042 16 H 0.142434 17 C -0.521178 18 H 0.153190 19 H 0.202499 20 C -0.140061 21 H 0.202039 22 H 0.196109 23 C -0.540873 24 H 0.192023 25 C -0.228706 26 H 0.167057 27 H 0.146184 28 H 0.131872 29 C -0.389060 30 H 0.166768 31 H 0.138738 32 H 0.165478 33 C -0.483127 34 H 0.177296 35 C -0.299800 36 H 0.156059 37 H 0.142512 38 H 0.174553 39 C -0.411797 40 H 0.176452 41 H 0.168504 42 H 0.167776 43 C -0.608465 44 H 0.174087 45 C -0.213132 46 H 0.148330 47 H 0.151626 48 H 0.170074 49 C -0.241788 50 H 0.164816 51 H 0.147557 52 H 0.141073 53 C -0.870358 54 H 0.123395 55 C -0.269294 56 H 0.162259 57 H 0.167412 58 H 0.172700 59 C -0.188265 60 H 0.166802 61 H 0.130923 62 H 0.166526 63 C 0.192489 64 C -0.098443 65 C 0.050300 66 H 0.184080 67 C -0.554934 68 H 0.192519 69 C -0.306405 70 H 0.184127 71 C -0.528621 72 H 0.188423 73 C -0.051561 74 H 0.215963 75 H 0.128030 76 H 0.043418 77 H 0.072344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.468755 3 P 1.045903 4 P 1.387150 5 O -0.171439 6 O -0.587711 7 N 0.126410 9 N 0.593779 10 C -0.597669 11 C 0.043152 14 C 0.038699 17 C -0.165490 20 C 0.258087 23 C -0.348851 25 C 0.216406 29 C 0.081924 33 C -0.305832 35 C 0.173324 39 C 0.100934 43 C -0.434378 45 C 0.256897 49 C 0.211659 53 C -0.746963 55 C 0.233078 59 C 0.275985 63 C 0.308251 64 C -0.098443 65 C 0.234379 67 C -0.362415 69 C -0.122277 71 C -0.340198 73 C 0.164402 Electronic spatial extent (au): = 12776.8505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7128 Y= 5.2371 Z= -1.9274 Tot= 6.7028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.4944 YY= -219.5988 ZZ= -238.7314 XY= -11.3494 XZ= 3.7295 YZ= 19.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.1138 YY= -2.9906 ZZ= -22.1232 XY= -11.3494 XZ= 3.7295 YZ= 19.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.0906 YYY= 67.5242 ZZZ= -17.8150 XYY= 25.0722 XXY= -2.4940 XXZ= 0.6836 XZZ= 10.2531 YZZ= 47.4531 YYZ= -32.9368 XYZ= -7.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8666.9818 YYYY= -5488.7983 ZZZZ= -3518.1894 XXXY= 50.2173 XXXZ= 1.6882 YYYX= -212.5421 YYYZ= 59.9718 ZZZX= 48.0864 ZZZY= 197.9933 XXYY= -2381.4372 XXZZ= -1974.7464 YYZZ= -1513.5169 XXYZ= 11.8728 YYXZ= 4.8991 ZZXY= -0.1926 N-N= 4.567007435473D+03 E-N=-1.383985261983D+04 KE= 1.948764188919D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Aug 17 11:43:12 2017, MaxMem= 2097152000 cpu: 16.7 (Enter /global/apps/Gaussian/09.d01/l9999.exe) 1\1\GINC-C23-7\SP\RM06\GenECP\C24H46Fe1N2O2P2\ROOT\17-Aug-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,0,0.402942,0.191422,-0.046607\H,0,1.001703,1.549815,-0.21 6985\P,0,2.561269,-0.358103,0.03054\P,0,-1.444118,1.436324,0.149597\O, 0,0.210022,0.068606,-2.923805\O,0,-0.284886,-1.928147,2.785492\N,0,0.5 94181,0.47231,2.001524\H,0,0.262509,-0.469249,2.355514\N,0,-0.35607,-1 .910588,0.363759\C,0,0.281185,0.085488,-1.754252\C,0,2.92153,-0.322764 ,1.847295\H,0,2.74,-1.336956,2.230845\H,0,3.967989,-0.070029,2.06429\C ,0,1.967904,0.66257,2.497048\H,0,1.986377,0.547249,3.593973\H,0,2.2694 19,1.696748,2.275314\C,0,-0.295705,1.465212,2.629913\H,0,0.16803,2.455 873,2.532259\H,0,-0.377716,1.252455,3.708976\C,0,-1.666337,1.453032,1. 983812\H,0,-2.286692,2.287432,2.337622\H,0,-2.190446,0.517154,2.230905 \C,0,3.811028,0.823266,-0.70196\H,0,4.786149,0.340409,-0.534925\C,0,3. 839734,2.178085,-0.005232\H,0,4.608274,2.808065,-0.473331\H,0,4.084726 ,2.106113,1.06085\H,0,2.879134,2.70225,-0.105749\C,0,3.600854,1.015701 ,-2.198659\H,0,2.643555,1.515161,-2.399064\H,0,3.613339,0.075447,-2.76 1753\H,0,4.39599,1.65369,-2.607348\C,0,3.169493,-2.057954,-0.470623\H, 0,2.679525,-2.697087,0.281174\C,0,2.676454,-2.503562,-1.842884\H,0,3.1 40877,-1.931759,-2.656053\H,0,1.588808,-2.407568,-1.955223\H,0,2.93153 6,-3.55949,-2.004245\C,0,4.675097,-2.253264,-0.341035\H,0,4.921114,-3. 318777,-0.44438\H,0,5.062871,-1.919554,0.629867\H,0,5.221834,-1.719299 ,-1.12979\C,0,-1.333154,3.230056,-0.385101\H,0,-2.379154,3.575262,-0.4 25836\C,0,-0.582911,4.122121,0.595968\H,0,0.463742,3.804813,0.707032\H ,0,-1.045275,4.150537,1.58944\H,0,-0.569923,5.151883,0.213524\C,0,-0.7 14599,3.373052,-1.772941\H,0,-0.791829,4.41715,-2.105553\H,0,-1.193201 ,2.746712,-2.532804\H,0,0.351897,3.110363,-1.75066\C,0,-3.12664,0.9303 48,-0.48476\H,0,-3.146203,-0.146937,-0.289307\C,0,-4.291304,1.561206,0 .268866\H,0,-4.291701,2.65848,0.201035\H,0,-4.301082,1.285971,1.330207 \H,0,-5.238219,1.208605,-0.164887\C,0,-3.275626,1.130133,-1.988832\H,0 ,-4.20401,0.650615,-2.328502\H,0,-2.44939,0.685165,-2.557737\H,0,-3.34 5386,2.193401,-2.255512\C,0,0.048609,-2.601684,1.700413\C,0,-1.712578, -2.155157,0.013193\C,0,-2.066518,-2.355899,-1.327106\H,0,-1.293035,-2. 325415,-2.095415\C,0,-3.392049,-2.584827,-1.683196\H,0,-3.645778,-2.73 1988,-2.731699\C,0,-4.389566,-2.627671,-0.708209\H,0,-5.425782,-2.8063 49,-0.987658\C,0,-4.036035,-2.45325,0.629604\H,0,-4.800387,-2.497046,1 .404094\C,0,-2.712125,-2.218066,0.994927\H,0,-2.424629,-2.075859,2.035 799\H,0,0.218005,-2.339091,-0.363243\H,0,1.146651,-2.759031,1.552663\H ,0,-0.416283,-3.618351,1.624041\\Version=EM64L-G09RevD.01\State=1-A\HF =-2007.8989504\RMSD=2.679e-09\Dipole=1.4607088,2.060453,-0.7582893\Qua drupole=18.6714788,-2.2234312,-16.4480476,-8.4380245,2.7728012,14.1370 67\PG=C01 [X(C24H46Fe1N2O2P2)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 12 hours 4 minutes 33.5 seconds. File lengths (MBytes): RWF= 897 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 17 11:43:13 2017.