From 4a91f0974bccf6f05a2d13bbad6f6054688302c2 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 11 May 2021 03:33:53 -0400 Subject: [PATCH] support parse large forces in Gaussian fix #148 --- dpdata/gaussian/log.py | 2 +- tests/gaussian/largeforce.gaussianlog | 20857 ++++++++++++++++++++++++ tests/test_gaussian_log.py | 9 + 3 files changed, 20867 insertions(+), 1 deletion(-) create mode 100644 tests/gaussian/largeforce.gaussianlog diff --git a/dpdata/gaussian/log.py b/dpdata/gaussian/log.py index ff28e09e3..9c20977db 100644 --- a/dpdata/gaussian/log.py +++ b/dpdata/gaussian/log.py @@ -43,7 +43,7 @@ def to_system_data(file_name, md=False): flag = 0 else: s = line.split() - forces.append([float(x) for x in s[2:5]]) + forces.append([float(line[23:38]), float(line[38:53]), float(line[53:68])]) elif flag == 10: # atom_symbols and coords if line.startswith(" -------"): diff --git a/tests/gaussian/largeforce.gaussianlog b/tests/gaussian/largeforce.gaussianlog new file mode 100644 index 000000000..d9351b058 --- /dev/null +++ b/tests/gaussian/largeforce.gaussianlog @@ -0,0 +1,20857 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/App/g16.b01/g16/l1.exe "/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/Gau-23732.inp" -scrdir="/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/" + Entering Link 1 = /home/App/g16.b01/g16/l1.exe PID= 23733. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + 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 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 4-May-2021 + ****************************************** + %chk=83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk + %nproc=2 + Will use up to 2 processors via shared memory. + -------------------------------------------- + #pm6d3 geom=printinputorient scf(maxcyc=512) + -------------------------------------------- + 1/38=1,172=1/1; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=2,25=1,41=3900000,124=31/1,2,3; + 4/35=1/1; + 5/5=2,7=512,35=1,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue May 4 23:05:04 2021, MaxMem= 0 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l101.exe) + ----- + DPGEN + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C 13.1706 3.01189 5.15517 + C 12.1136 3.0273 4.22454 + C 11.3361 0.8687 6.25557 + C 9.68892 -3.3058 12.333 + C 10.9218 -2.3965 12.2848 + C 9.58198 -1.9103 10.48 + C 14.114 -0.7611 2.49876 + C 13.8768 0.25117 1.34225 + C 11.8534 -0.4935 2.15993 + C 9.64847 -1.7819 6.03896 + C 9.72969 -2.8678 4.96417 + C 11.8346 -2.363 5.77447 + C 16.5682 -0.0266 6.57782 + C 15.55 -0.294 5.52538 + C 17.6256 -0.2623 4.56216 + C 14.2847 6.28352 8.52646 + C 13.2725 5.89274 7.46009 + C 13.2794 4.31501 9.13597 + C 17.462 3.61043 5.24534 + C 16.2509 4.28143 5.80315 + C 18.1151 5.60261 6.24353 + C 8.5876 2.99169 10.8043 + C 8.38701 1.67361 10.0028 + C 8.01741 1.26163 12.2601 + C 11.6372 4.71952 12.4723 + C 12.3823 4.31935 13.7299 + C 11.6792 2.45129 12.7497 + C 16.5201 0.98596 10.517 + C 17.9558 0.5377 10.6617 + C 17.867 2.54657 9.62098 + C 13.3164 0.85258 8.4645 + C 13.6755 -0.6698 8.48476 + C 12.9745 0.01809 10.4885 + O 11.4171 1.27852 6.72062 + O 10.7228 -1.4418 11.157 + O 9.10458 -3.1808 10.9814 + O 12.4647 0.13143 0.96259 + O 12.8136 -1.4637 2.66744 + O 11.177 -3.1071 4.71208 + O 10.922 -1.6508 6.58252 + O 16.2038 -0.2387 4.2433 + O 17.7924 0.28735 5.83378 + O 12.9427 4.5029 7.77742 + O 14.2824 5.26973 9.54566 + O 16.7326 5.36721 6.67858 + O 18.6542 4.3673 5.71481 + O 7.90323 0.65448 10.9595 + O 8.16849 2.70673 12.1674 + O 11.8283 3.03498 14.0524 + O 11.1479 3.50574 11.9023 + O 18.787 1.62454 10.1999 + O 16.4737 2.20983 9.75965 + O 13.9061 -0.9101 9.89221 + O 12.739 1.20821 9.72889 + O 8.61548 3.79905 6.42657 + H 14.2585 2.88438 4.99016 + H 12.831 2.53269 5.99389 + H 11.8264 2.23742 3.38546 + H 11.2826 3.50593 4.71391 + H 9.05343 -2.9457 13.1756 + H 9.8154 -4.381 12.4923 + H 11.9192 -2.9427 12.14 + H 11.1569 -1.8015 13.2076 + H 9.82813 -2.1389 9.39287 + H 8.81331 -1.1001 10.4681 + H 14.4228 -0.226 3.39066 + H 14.8342 -1.5998 2.45639 + H 14.4402 0.04229 0.39173 + H 13.9868 1.32571 1.63799 + H 10.9649 -0.9654 1.73054 + H 11.4537 0.3006 2.83737 + H 8.80766 -2.0239 6.83175 + H 9.36638 -0.7722 5.77307 + H 9.27699 -2.6643 4.01132 + H 9.3661 -3.852 5.27825 + H 12.4689 -1.6575 5.18696 + H 12.4277 -2.9451 6.51559 + H 16.7299 -0.8742 7.27785 + H 16.3389 0.86096 7.18233 + H 14.7264 0.43886 5.40664 + H 15.1463 -1.3653 5.57071 + H 18.1241 0.43008 3.76596 + H 18.0108 -1.2924 4.37098 + H 13.9532 7.20382 9.03934 + H 15.3563 6.39122 8.23216 + H 13.553 5.79085 6.38027 + H 12.3224 6.49729 7.51849 + H 13.8207 3.3596 9.20544 + H 12.5181 4.45373 9.90246 + H 17.3606 3.548 4.13228 + H 17.6644 2.56261 5.56518 + H 15.6485 3.63105 6.46619 + H 15.6048 4.75324 4.98569 + H 18.6863 5.88726 7.15401 + H 18.2164 6.42071 5.52829 + H 8.0135 3.84232 10.3314 + H 9.67127 3.28342 10.7809 + H 9.26289 1.36657 9.38232 + H 7.59592 1.61073 9.18337 + H 8.89719 0.83212 12.8556 + H 7.11417 1.08472 12.943 + H 12.2538 5.20057 11.6805 + H 10.7463 5.38229 12.6936 + H 12.1707 4.90012 14.6843 + H 13.4605 4.30384 13.6366 + H 10.9777 1.6331 12.8232 + H 12.5855 2.06161 12.3489 + H 16.0673 1.17338 11.5057 + H 15.9037 0.1526 10.0384 + H 18.2242 -0.3868 10.1041 + H 18.2968 0.2057 11.6346 + H 18.0612 2.66764 8.49299 + H 18.0218 3.5596 10.1526 + H 12.5744 1.00365 7.67796 + H 14.0936 1.60043 8.15254 + H 14.6194 -1.0039 8.03616 + H 12.8785 -1.3001 8.06617 + H 13.4209 0.29807 11.4482 + H 12.006 -0.4992 10.7908 + H 10.5108 1.83729 9.20021 + S 2.25875 6.06581 6.15355 + S 4.14063 6.17315 5.97153 + S 4.95999 4.25573 6.26858 + S 6.86805 4.05188 6.87505 + S 8.7219 3.2999 6.45078 + S 8.75562 2.3685 7.58734 + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 126 NQM= 126 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= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 12 12 12 16 16 16 16 16 16 16 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 16 16 16 16 16 16 16 16 16 16 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 16 16 16 16 1 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 121 122 123 124 125 126 + IAtWgt= 32 32 32 32 32 32 + AtmWgt= 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 + NucSpn= 0 0 0 0 0 0 + AtZEff= -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 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 + Leave Link 101 at Tue May 4 23:05:04 2021, MaxMem= 100000000 cpu: 0.3 elap: 0.1 + (Enter /home/App/g16.b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 13.170600 3.011890 5.155170 + 2 6 0 12.113600 3.027300 4.224540 + 3 6 0 11.336100 0.868697 6.255570 + 4 6 0 9.688920 -3.305800 12.333000 + 5 6 0 10.921800 -2.396500 12.284800 + 6 6 0 9.581980 -1.910300 10.480000 + 7 6 0 14.114000 -0.761100 2.498760 + 8 6 0 13.876800 0.251166 1.342250 + 9 6 0 11.853400 -0.493500 2.159930 + 10 6 0 9.648470 -1.781900 6.038960 + 11 6 0 9.729690 -2.867800 4.964170 + 12 6 0 11.834600 -2.363000 5.774470 + 13 6 0 16.568200 -0.026600 6.577820 + 14 6 0 15.550000 -0.294000 5.525380 + 15 6 0 17.625600 -0.262300 4.562160 + 16 6 0 14.284700 6.283520 8.526460 + 17 6 0 13.272500 5.892740 7.460090 + 18 6 0 13.279400 4.315010 9.135970 + 19 6 0 17.462000 3.610430 5.245340 + 20 6 0 16.250900 4.281430 5.803150 + 21 6 0 18.115100 5.602610 6.243530 + 22 6 0 8.587600 2.991690 10.804300 + 23 6 0 8.387010 1.673610 10.002800 + 24 6 0 8.017410 1.261630 12.260100 + 25 6 0 11.637200 4.719520 12.472300 + 26 6 0 12.382300 4.319350 13.729900 + 27 6 0 11.679200 2.451290 12.749700 + 28 6 0 16.520100 0.985962 10.517000 + 29 6 0 17.955800 0.537701 10.661700 + 30 6 0 17.867000 2.546570 9.620980 + 31 6 0 13.316400 0.852580 8.464500 + 32 6 0 13.675500 -0.669800 8.484760 + 33 6 0 12.974500 0.018091 10.488500 + 34 8 0 11.417100 1.278520 6.720620 + 35 8 0 10.722800 -1.441800 11.157000 + 36 8 0 9.104580 -3.180800 10.981400 + 37 8 0 12.464700 0.131432 0.962589 + 38 8 0 12.813600 -1.463700 2.667440 + 39 8 0 11.177000 -3.107100 4.712080 + 40 8 0 10.922000 -1.650800 6.582520 + 41 8 0 16.203800 -0.238700 4.243300 + 42 8 0 17.792400 0.287349 5.833780 + 43 8 0 12.942700 4.502900 7.777420 + 44 8 0 14.282400 5.269730 9.545660 + 45 8 0 16.732600 5.367210 6.678580 + 46 8 0 18.654200 4.367300 5.714810 + 47 8 0 7.903230 0.654479 10.959500 + 48 8 0 8.168490 2.706730 12.167400 + 49 8 0 11.828300 3.034980 14.052400 + 50 8 0 11.147900 3.505740 11.902300 + 51 8 0 18.787000 1.624540 10.199900 + 52 8 0 16.473700 2.209830 9.759650 + 53 8 0 13.906100 -0.910100 9.892210 + 54 8 0 12.739000 1.208210 9.728890 + 55 8 0 8.615480 3.799050 6.426570 + 56 1 0 14.258500 2.884380 4.990160 + 57 1 0 12.831000 2.532690 5.993890 + 58 1 0 11.826400 2.237420 3.385460 + 59 1 0 11.282600 3.505930 4.713910 + 60 1 0 9.053430 -2.945700 13.175600 + 61 1 0 9.815400 -4.381000 12.492300 + 62 1 0 11.919200 -2.942700 12.140000 + 63 1 0 11.156900 -1.801500 13.207600 + 64 1 0 9.828130 -2.138900 9.392870 + 65 1 0 8.813310 -1.100100 10.468100 + 66 1 0 14.422800 -0.226000 3.390660 + 67 1 0 14.834200 -1.599800 2.456390 + 68 1 0 14.440200 0.042287 0.391728 + 69 1 0 13.986800 1.325710 1.637990 + 70 1 0 10.964900 -0.965400 1.730540 + 71 1 0 11.453700 0.300600 2.837370 + 72 1 0 8.807660 -2.023900 6.831750 + 73 1 0 9.366380 -0.772200 5.773070 + 74 1 0 9.276990 -2.664300 4.011320 + 75 1 0 9.366100 -3.852000 5.278250 + 76 1 0 12.468900 -1.657500 5.186960 + 77 1 0 12.427700 -2.945100 6.515590 + 78 1 0 16.729900 -0.874200 7.277850 + 79 1 0 16.338900 0.860955 7.182330 + 80 1 0 14.726400 0.438859 5.406640 + 81 1 0 15.146300 -1.365300 5.570710 + 82 1 0 18.124100 0.430080 3.765960 + 83 1 0 18.010800 -1.292400 4.370980 + 84 1 0 13.953200 7.203820 9.039340 + 85 1 0 15.356300 6.391220 8.232160 + 86 1 0 13.553000 5.790850 6.380270 + 87 1 0 12.322400 6.497290 7.518490 + 88 1 0 13.820700 3.359600 9.205440 + 89 1 0 12.518100 4.453730 9.902460 + 90 1 0 17.360600 3.548000 4.132280 + 91 1 0 17.664400 2.562610 5.565180 + 92 1 0 15.648500 3.631050 6.466190 + 93 1 0 15.604800 4.753240 4.985690 + 94 1 0 18.686300 5.887260 7.154010 + 95 1 0 18.216400 6.420710 5.528290 + 96 1 0 8.013500 3.842320 10.331400 + 97 1 0 9.671270 3.283420 10.780900 + 98 1 0 9.262890 1.366570 9.382320 + 99 1 0 7.595920 1.610730 9.183370 + 100 1 0 8.897190 0.832119 12.855600 + 101 1 0 7.114170 1.084720 12.943000 + 102 1 0 12.253800 5.200570 11.680500 + 103 1 0 10.746300 5.382290 12.693600 + 104 1 0 12.170700 4.900120 14.684300 + 105 1 0 13.460500 4.303840 13.636600 + 106 1 0 10.977700 1.633100 12.823200 + 107 1 0 12.585500 2.061610 12.348900 + 108 1 0 16.067300 1.173380 11.505700 + 109 1 0 15.903700 0.152602 10.038400 + 110 1 0 18.224200 -0.386800 10.104100 + 111 1 0 18.296800 0.205700 11.634600 + 112 1 0 18.061200 2.667640 8.492990 + 113 1 0 18.021800 3.559600 10.152600 + 114 1 0 12.574400 1.003650 7.677960 + 115 1 0 14.093600 1.600430 8.152540 + 116 1 0 14.619400 -1.003900 8.036160 + 117 1 0 12.878500 -1.300100 8.066170 + 118 1 0 13.420900 0.298069 11.448200 + 119 1 0 12.006000 -0.499200 10.790800 + 120 1 0 10.510800 1.837290 9.200210 + 121 16 0 2.258750 6.065810 6.153550 + 122 16 0 4.140630 6.173150 5.971530 + 123 16 0 4.959990 4.255730 6.268580 + 124 16 0 6.868050 4.051880 6.875050 + 125 16 0 8.721900 3.299900 6.450780 + 126 16 0 8.755620 2.368500 7.587340 + --------------------------------------------------------------------- + Stoichiometry C33H65O22S6(2) + Framework group C1[X(C33H65O22S6)] + Deg. of freedom 372 + 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 6 0 1.366977 -2.417388 -1.564198 + 2 6 0 0.421220 -3.451300 -1.422329 + 3 6 0 -0.097740 -1.585324 0.952113 + 4 6 0 -1.444945 4.145309 5.687054 + 5 6 0 -0.419866 4.255485 4.552939 + 6 6 0 -1.652786 2.339170 4.242363 + 7 6 0 3.292966 -5.087356 1.803859 + 8 6 0 2.968763 -6.227496 0.797164 + 9 6 0 1.066966 -5.648980 1.965822 + 10 6 0 -1.193052 -2.064333 3.866134 + 11 6 0 -0.794938 -3.160867 4.856118 + 12 6 0 1.080141 -2.120696 3.993461 + 13 6 0 5.153201 -0.753964 0.822761 + 14 6 0 4.313365 -1.914461 1.227464 + 15 6 0 6.422408 -2.656233 0.738971 + 16 6 0 1.480050 1.159157 -4.805482 + 17 6 0 0.672054 -0.018716 -4.281880 + 18 6 0 0.835544 1.594877 -2.648650 + 19 6 0 5.423816 -1.863785 -2.984788 + 20 6 0 4.055738 -1.411976 -3.375156 + 21 6 0 5.567869 -0.736971 -5.009941 + 22 6 0 -3.633383 2.723558 -0.345986 + 23 6 0 -3.489552 1.861739 0.941085 + 24 6 0 -3.981383 4.053569 1.537507 + 25 6 0 -1.162792 4.755177 -2.545164 + 26 6 0 -0.475237 6.068922 -2.231779 + 27 6 0 -0.694572 4.958994 -0.317427 + 28 6 0 4.530793 3.190929 0.051292 + 29 6 0 6.006842 3.468183 0.217189 + 30 6 0 5.617126 2.492011 -1.788241 + 31 6 0 1.627524 0.814775 0.698717 + 32 6 0 2.280205 0.820856 2.120327 + 33 6 0 1.269280 2.763344 1.690978 + 34 8 0 -0.144731 -1.100873 0.559830 + 35 8 0 -0.698024 3.145900 3.596678 + 36 8 0 -1.911803 2.745494 5.606656 + 37 8 0 1.651551 -6.754979 1.170284 + 38 8 0 2.149301 -5.077799 2.755216 + 39 8 0 0.688227 -3.269821 4.793904 + 40 8 0 -0.028770 -1.387873 3.517750 + 41 8 0 5.061318 -3.119458 0.976882 + 42 8 0 6.354750 -1.356419 0.236118 + 43 8 0 0.598273 0.215881 -2.839437 + 44 8 0 1.583996 2.137980 -3.757796 + 45 8 0 4.225498 -0.455403 -4.485779 + 46 8 0 6.390679 -1.248342 -3.934000 + 47 8 0 -3.848168 2.728455 2.084826 + 48 8 0 -4.114215 4.025643 0.087918 + 49 8 0 -0.789240 6.289018 -0.848490 + 50 8 0 -1.343294 4.097132 -1.291381 + 51 8 0 6.643864 3.131640 -1.034335 + 52 8 0 4.312552 2.474431 -1.178580 + 53 8 0 2.419853 2.235727 2.385801 + 54 8 0 0.873587 2.023907 0.531016 + 55 8 0 -3.353056 -1.598171 -1.376135 + 56 1 0 2.469040 -2.473191 -1.660930 + 57 1 0 1.052182 -1.634881 -0.983681 + 58 1 0 0.378533 -4.341670 -0.637556 + 59 1 0 -0.531232 -3.034682 -1.702322 + 60 1 0 -2.216483 4.929295 5.503781 + 61 1 0 -1.121700 4.280586 6.723703 + 62 1 0 0.675742 4.196332 4.884981 + 63 1 0 -0.396951 5.217137 3.973665 + 64 1 0 -1.264076 1.276259 4.359937 + 65 1 0 -2.563279 2.275088 3.598690 + 66 1 0 3.402658 -4.150813 1.267175 + 67 1 0 4.167028 -5.083194 2.482017 + 68 1 0 3.649981 -7.121135 0.840685 + 69 1 0 2.833177 -5.885996 -0.260759 + 70 1 0 0.335503 -6.183586 2.578729 + 71 1 0 0.454238 -4.990192 1.302616 + 72 1 0 -2.039715 -1.371345 4.309948 + 73 1 0 -1.644861 -2.323864 2.918359 + 74 1 0 -1.186875 -4.148042 4.694428 + 75 1 0 -0.982471 -2.919353 5.907781 + 76 1 0 1.613296 -2.615392 3.147141 + 77 1 0 1.704750 -1.342206 4.487105 + 78 1 0 5.414078 -0.069867 1.658566 + 79 1 0 4.694870 -0.146906 0.030815 + 80 1 0 3.374884 -2.093032 0.664556 + 81 1 0 4.129581 -1.947181 2.357891 + 82 1 0 6.845513 -3.372868 -0.079102 + 83 1 0 7.022134 -2.841082 1.662114 + 84 1 0 0.924182 1.665660 -5.614405 + 85 1 0 2.531431 0.981055 -5.136264 + 86 1 0 1.068234 -1.066547 -4.294711 + 87 1 0 -0.380911 -0.038596 -4.684931 + 88 1 0 1.547884 1.687789 -1.815236 + 89 1 0 -0.007214 2.282749 -2.594606 + 90 1 0 5.442818 -2.982829 -2.963346 + 91 1 0 5.800423 -1.560147 -1.981214 + 92 1 0 3.535519 -0.837044 -2.585012 + 93 1 0 3.408724 -2.275543 -3.754518 + 94 1 0 5.981777 0.236758 -5.351703 + 95 1 0 5.570814 -1.409979 -5.869109 + 96 1 0 -4.318556 2.222693 -1.091955 + 97 1 0 -2.632683 2.822186 -0.844850 + 98 1 0 -2.515225 1.325201 1.037264 + 99 1 0 -4.170866 0.963236 1.113559 + 100 1 0 -3.093918 4.722083 1.817876 + 101 1 0 -4.891538 4.633051 1.923915 + 102 1 0 -0.582674 4.048023 -3.179158 + 103 1 0 -2.185092 4.905312 -3.008092 + 104 1 0 -0.888099 7.015307 -2.708063 + 105 1 0 0.588181 6.087167 -2.432453 + 106 1 0 -1.222052 4.931990 0.624897 + 107 1 0 0.305141 4.641201 -0.134527 + 108 1 0 3.958110 4.133237 0.009197 + 109 1 0 4.141621 2.623391 0.962303 + 110 1 0 6.506248 2.910559 1.040175 + 111 1 0 6.313641 4.459415 0.527629 + 112 1 0 5.889126 1.394868 -2.005098 + 113 1 0 5.515192 3.070556 -2.782075 + 114 1 0 0.948190 -0.038761 0.653843 + 115 1 0 2.265475 0.610197 -0.202285 + 116 1 0 3.310000 0.461305 2.238892 + 117 1 0 1.668624 0.301122 2.871026 + 118 1 0 1.557753 3.772936 1.380831 + 119 1 0 0.399584 2.946287 2.403108 + 120 1 0 -1.375114 1.289067 0.322518 + 121 16 0 -9.979642 -2.450785 -2.367174 + 122 16 0 -8.148622 -2.433482 -2.850074 + 123 16 0 -6.994311 -2.117935 -1.116844 + 124 16 0 -5.150207 -1.324576 -1.257971 + 125 16 0 -3.151761 -1.579884 -0.906872 + 126 16 0 -3.040276 -0.477901 0.059366 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0313286 0.0209685 0.0191354 + Leave Link 202 at Tue May 4 23:05:04 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l301.exe) + Standard basis: VSTO-6G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 + EC= 5683.371555473 ECS= 32.013707159 EG= 1.394212152 + EHC= 85.293078298 EAt= -436.580545565 AtH= 17.106830160 + EPDDG= 0.000000000 ECC= 5802.072553082 EAtT= 453.687375725 + There are 345 symmetry adapted cartesian basis functions of A symmetry. + There are 339 symmetry adapted basis functions of A symmetry. + 339 basis functions, 2070 primitive gaussians, 345 cartesian basis functions + 183 alpha electrons 182 beta electrons + nuclear repulsion energy 6255.7599288065 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 + Integral buffers will be 131072 words long. + Regular integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D3 Dispersion energy= -0.0676929131 Hartrees. + Nuclear repulsion after empirical dispersion term = 6255.6922358934 Hartrees. + Leave Link 301 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l302.exe) + Do NDO integrals. + 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. + NBasis= 339 RedAO= F EigKep= 0.00D+00 NBF= 339 + NBsUse= 339 1.00D-04 EigRej= 0.00D+00 NBFU= 339 + Leave Link 302 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l401.exe) + Nonelectrostatic core Hamiltonian diagonalized for initial guess. + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.1 + (Enter /home/App/g16.b01/g16/l502.exe) + Keep J ints in memory in canonical form, NReq=2242629. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 2000 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 885 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Overlap will be assumed to be unity. + NGot= 100000000 LenX= 99303152 LenY= 99183686 + Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= 154.151479906404 + DIIS: error= 2.57D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 2.57D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.61D-02 MaxDP=1.00D+00 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= 321.191822287871 Delta-E= 167.040342381467 Rises=F Damp=T + DIIS: error= 2.63D-01 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 2.63D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.517D+00 0.483D+00 + Coeff-En: 0.750D+00 0.250D+00 + Coeff: 0.750D+00 0.250D+00 + RMSDP=2.39D-02 MaxDP=8.76D-01 DE= 1.67D+02 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= 509.315523330374 Delta-E= 188.123701042503 Rises=F Damp=F + DIIS: error= 3.37D-01 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 3.37D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D+01 BMatP= 3.94D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 4 forward-backward iterations + Coeff-En: 0.733D+00 0.132D+00 0.135D+00 + Coeff: 0.733D+00 0.132D+00 0.135D+00 + RMSDP=2.65D-02 MaxDP=1.00D+00 DE= 1.88D+02 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= 292.528863253760 Delta-E= -216.786660076614 Rises=F Damp=F + DIIS: error= 2.47D-01 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 154.151479906404 IErMin= 4 ErrMin= 2.47D-01 + ErrMax= 2.47D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D+01 BMatP= 3.94D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 2 forward-backward iterations + Coeff-En: 0.671D+00 0.000D+00 0.114D+00 0.215D+00 + Coeff: 0.671D+00 0.000D+00 0.114D+00 0.215D+00 + RMSDP=2.15D-02 MaxDP=1.00D+00 DE=-2.17D+02 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= 120.852549580980 Delta-E= -171.676313672780 Rises=F Damp=F + DIIS: error= 9.45D-02 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 9.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 5.46D-02 WtEn= 9.45D-01 + EnCoef did 3 forward-backward iterations + Coeff-Com: 0.272D+00 0.880D-01 0.372D-01 0.116D+00 0.487D+00 + Coeff-En: 0.323D+00 0.000D+00 0.000D+00 0.142D+00 0.536D+00 + Coeff: 0.320D+00 0.480D-02 0.203D-02 0.140D+00 0.533D+00 + RMSDP=2.86D-02 MaxDP=9.83D-01 DE=-1.72D+02 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= 441.338620221711 Delta-E= 320.486070640731 Rises=F Damp=F + DIIS: error= 4.17D-01 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 4.17D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.818D+00 0.182D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.818D+00 0.182D+00 + RMSDP=2.31D-02 MaxDP=9.22D-01 DE= 3.20D+02 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= 195.375871133710 Delta-E= -245.962749088001 Rises=F Damp=F + DIIS: error= 5.73D-01 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 5.73D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 7 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.730D+00 0.101D+00 + Coeff-En: 0.170D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.730D+00 0.101D+00 + Coeff: 0.170D+00 + RMSDP=1.95D-02 MaxDP=8.20D-01 DE=-2.46D+02 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= 179.814462672834 Delta-E= -15.561408460876 Rises=F Damp=F + DIIS: error= 1.71D-01 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 1.71D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 100 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.464D-02 0.616D+00 0.000D+00 + Coeff-En: 0.181D+00 0.199D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.464D-02 0.616D+00 0.000D+00 + Coeff: 0.181D+00 0.199D+00 + RMSDP=1.89D-02 MaxDP=9.93D-01 DE=-1.56D+01 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= 171.577958842905 Delta-E= -8.236503829929 Rises=F Damp=F + DIIS: error= 4.46D-01 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 4.46D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 100 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.323D-02 0.576D+00 0.000D+00 + Coeff-En: 0.150D+00 0.191D+00 0.801D-01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.323D-02 0.576D+00 0.000D+00 + Coeff: 0.150D+00 0.191D+00 0.801D-01 + RMSDP=1.40D-02 MaxDP=8.48D-01 DE=-8.24D+00 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= 95.9561155079018 Delta-E= -75.621843335003 Rises=F Damp=F + DIIS: error= 9.40D-02 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 9.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D+00 BMatP= 1.38D+01 + IDIUse=3 WtCom= 6.05D-02 WtEn= 9.40D-01 + EnCoef did 1 forward-backward iterations + Coeff-Com: 0.365D-01 0.399D-01 0.106D-01 0.139D-01 0.248D+00 0.840D-02 + Coeff-Com: 0.145D-01 0.603D-01 0.185D-01 0.549D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.251D-01 0.760D+00 + Coeff: 0.221D-02 0.242D-02 0.639D-03 0.843D-03 0.216D+00 0.508D-03 + Coeff: 0.875D-03 0.365D-02 0.247D-01 0.748D+00 + RMSDP=1.74D-02 MaxDP=1.00D+00 DE=-7.56D+01 OVMax= 0.00D+00 + + Cycle 11 Pass 1 IDiag 1: + E= 276.271640354108 Delta-E= 180.315524846206 Rises=F Damp=F + DIIS: error= 3.31D-01 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 3.31D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D+01 BMatP= 3.18D+00 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 12 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.808D+00 0.603D-01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.808D+00 0.603D-01 + RMSDP=1.33D-02 MaxDP=1.00D+00 DE= 1.80D+02 OVMax= 0.00D+00 + + Cycle 12 Pass 1 IDiag 1: + E= 101.035423766750 Delta-E= -175.236216587358 Rises=F Damp=F + DIIS: error= 1.48D-01 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 1.48D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D+00 BMatP= 3.18D+00 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.597D+00 0.000D+00 0.403D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.597D+00 0.000D+00 0.403D+00 + RMSDP=8.82D-03 MaxDP=6.65D-01 DE=-1.75D+02 OVMax= 0.00D+00 + + Cycle 13 Pass 1 IDiag 1: + E= 90.3189584249312 Delta-E= -10.716465341819 Rises=F Damp=F + DIIS: error= 5.80D-02 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= 90.3189584249312 IErMin=13 ErrMin= 5.80D-02 + ErrMax= 5.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 3.18D+00 + IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 + Coeff-Com: 0.322D-02 0.695D-02-0.183D-03 0.659D-02 0.311D-01 0.317D-02 + Coeff-Com: 0.754D-02 0.156D-01-0.517D-03 0.243D+00-0.309D-02 0.109D+00 + Coeff-Com: 0.578D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.757D-01 0.000D+00 0.000D+00 + Coeff-En: 0.924D+00 + Coeff: 0.135D-02 0.292D-02-0.770D-04 0.277D-02 0.130D-01 0.133D-02 + Coeff: 0.317D-02 0.654D-02-0.217D-03 0.146D+00-0.130D-02 0.458D-01 + Coeff: 0.779D+00 + RMSDP=7.54D-03 MaxDP=9.42D-01 DE=-1.07D+01 OVMax= 0.00D+00 + + Cycle 14 Pass 1 IDiag 1: + E= 91.5963211511762 Delta-E= 1.277362726245 Rises=F Damp=F + DIIS: error= 9.90D-02 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= 90.3189584249312 IErMin=13 ErrMin= 5.80D-02 + ErrMax= 9.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D+00 BMatP= 7.46D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.651D+00 0.349D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.651D+00 0.349D+00 + RMSDP=5.07D-03 MaxDP=7.45D-01 DE= 1.28D+00 OVMax= 0.00D+00 + + Cycle 15 Pass 1 IDiag 1: + E= 89.3764532065352 Delta-E= -2.219867944641 Rises=F Damp=F + DIIS: error= 2.55D-02 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= 89.3764532065352 IErMin=15 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 7.46D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: -0.258D-02 0.204D-02 0.269D-04 0.200D-02 0.447D-02 0.292D-03 + Coeff-Com: 0.102D-03 0.211D-02 0.109D-02 0.165D-01-0.372D-03 0.335D-01 + Coeff-Com: 0.168D+00-0.107D-01 0.783D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.192D-02 0.152D-02 0.200D-04 0.149D-02 0.333D-02 0.218D-03 + Coeff: 0.762D-04 0.157D-02 0.808D-03 0.123D-01-0.277D-03 0.250D-01 + Coeff: 0.125D+00-0.798D-02 0.839D+00 + RMSDP=1.68D-03 MaxDP=3.13D-01 DE=-2.22D+00 OVMax= 0.00D+00 + + Cycle 16 Pass 1 IDiag 1: + E= 89.2297503267027 Delta-E= -0.146702879832 Rises=F Damp=F + DIIS: error= 1.24D-02 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= 89.2297503267027 IErMin=16 ErrMin= 1.24D-02 + ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.06D-01 + IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 + Coeff-Com: -0.273D-02-0.441D-02 0.484D-03 0.692D-03-0.294D-02 0.933D-03 + Coeff-Com: -0.596D-03 0.851D-03 0.145D-02 0.705D-02 0.680D-03 0.573D-02 + Coeff-Com: 0.250D-01-0.523D-02-0.244D-01 0.997D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.239D-02-0.386D-02 0.423D-03 0.606D-03-0.257D-02 0.817D-03 + Coeff: -0.522D-03 0.745D-03 0.127D-02 0.618D-02 0.596D-03 0.501D-02 + Coeff: 0.219D-01-0.458D-02-0.213D-01 0.998D+00 + RMSDP=9.26D-04 MaxDP=1.38D-01 DE=-1.47D-01 OVMax= 0.00D+00 + + Cycle 17 Pass 1 IDiag 3: + E= 89.1864243718801 Delta-E= -0.043325954823 Rises=F Damp=F + DIIS: error= 1.19D-02 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= 89.1864243718801 IErMin=17 ErrMin= 1.19D-02 + ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 + Coeff-Com: -0.568D-03-0.133D-02 0.669D-03 0.392D-03-0.817D-03 0.240D-03 + Coeff-Com: -0.108D-02 0.140D-02 0.306D-03 0.502D-02 0.378D-03 0.448D-02 + Coeff-Com: 0.221D-01-0.271D-02-0.101D+00-0.194D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.501D-03-0.117D-02 0.590D-03 0.345D-03-0.720D-03 0.212D-03 + Coeff: -0.953D-03 0.124D-02 0.269D-03 0.442D-02 0.333D-03 0.395D-02 + Coeff: 0.195D-01-0.239D-02-0.889D-01-0.171D+00 0.123D+01 + Gap= 0.148 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=8.63D-04 MaxDP=8.58D-02 DE=-4.33D-02 OVMax= 2.00D-01 + + Cycle 18 Pass 1 IDiag 3: + E= 89.1614690948745 Delta-E= -0.024955277006 Rises=F Damp=F + DIIS: error= 4.66D-03 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= 89.1614690948745 IErMin=18 ErrMin= 4.66D-03 + ErrMax= 4.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 1.06D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02 + Coeff-Com: -0.101D-02-0.109D-02 0.405D-03 0.356D-03 0.586D-04 0.254D-03 + Coeff-Com: -0.680D-03 0.581D-03 0.331D-03-0.169D-02 0.199D-03 0.295D-02 + Coeff-Com: 0.880D-02-0.412D-02-0.855D-02 0.110D+00-0.489D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.966D-03-0.104D-02 0.386D-03 0.339D-03 0.559D-04 0.242D-03 + Coeff: -0.648D-03 0.554D-03 0.316D-03-0.161D-02 0.190D-03 0.281D-02 + Coeff: 0.839D-02-0.392D-02-0.815D-02 0.104D+00-0.466D+00 0.136D+01 + Gap= 0.185 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-04 MaxDP=3.40D-02 DE=-2.50D-02 OVMax= 8.40D-02 + + Cycle 19 Pass 1 IDiag 3: + E= 89.1543234323026 Delta-E= -0.007145662572 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= 89.1543234323026 IErMin=19 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 4.09D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.315D-03-0.359D-03 0.204D-03 0.165D-03-0.404D-03 0.819D-04 + Coeff-Com: -0.439D-03 0.445D-03 0.113D-04-0.543D-03 0.130D-03 0.103D-02 + Coeff-Com: 0.252D-02-0.314D-02-0.559D-02 0.101D-01 0.113D+00-0.606D+00 + Coeff-Com: 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.309D-03-0.351D-03 0.200D-03 0.162D-03-0.396D-03 0.803D-04 + Coeff: -0.430D-03 0.436D-03 0.111D-04-0.532D-03 0.128D-03 0.101D-02 + Coeff: 0.247D-02-0.308D-02-0.548D-02 0.993D-02 0.111D+00-0.594D+00 + Coeff: 0.148D+01 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=2.18D-02 DE=-7.15D-03 OVMax= 3.43D-02 + + Cycle 20 Pass 1 IDiag 3: + E= 89.1510785552282 Delta-E= -0.003244877074 Rises=F Damp=F + DIIS: error= 1.93D-03 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1510785552282 IErMin=20 ErrMin= 1.93D-03 + ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.913D-04-0.320D-03 0.134D-03 0.103D-03-0.434D-04 0.332D-04 + Coeff-Com: -0.219D-03 0.156D-03 0.857D-04-0.295D-03 0.610D-04 0.547D-03 + Coeff-Com: -0.903D-03-0.696D-03-0.174D-02-0.125D-01 0.377D-01-0.985D-01 + Coeff-Com: -0.281D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.895D-04-0.314D-03 0.131D-03 0.101D-03-0.426D-04 0.325D-04 + Coeff: -0.215D-03 0.153D-03 0.841D-04-0.289D-03 0.598D-04 0.536D-03 + Coeff: -0.885D-03-0.683D-03-0.171D-02-0.123D-01 0.370D-01-0.966D-01 + Coeff: -0.275D+00 0.135D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=2.62D-04 MaxDP=2.78D-02 DE=-3.24D-03 OVMax= 4.30D-02 + + Cycle 21 Pass 1 IDiag 3: + E= 89.1485127163778 Delta-E= -0.002565838850 Rises=F Damp=F + DIIS: error= 2.22D-03 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1485127163778 IErMin=19 ErrMin= 1.93D-03 + ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 6.44D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.154D-03-0.273D-03 0.102D-03-0.615D-05 0.316D-04-0.206D-03 + Coeff-Com: 0.157D-03 0.589D-04-0.214D-03 0.474D-04 0.496D-03-0.894D-03 + Coeff-Com: -0.691D-03-0.140D-02 0.183D-02 0.205D-01-0.551D-01-0.179D+00 + Coeff-Com: 0.719D+00 0.496D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.151D-03-0.267D-03 0.996D-04-0.603D-05 0.310D-04-0.202D-03 + Coeff: 0.154D-03 0.577D-04-0.210D-03 0.465D-04 0.486D-03-0.876D-03 + Coeff: -0.677D-03-0.137D-02 0.180D-02 0.201D-01-0.540D-01-0.176D+00 + Coeff: 0.705D+00 0.506D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=1.34D-02 DE=-2.57D-03 OVMax= 1.94D-02 + + Cycle 22 Pass 1 IDiag 3: + E= 89.1473792272564 Delta-E= -0.001133489121 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1473792272564 IErMin=18 ErrMin= 1.93D-03 + ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 5.44D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.141D-03-0.265D-03 0.960D-04-0.195D-04-0.183D-03 0.151D-03 + Coeff-Com: 0.522D-04-0.146D-03 0.446D-04 0.471D-03-0.707D-03-0.711D-03 + Coeff-Com: -0.392D-03 0.290D-02 0.963D-02-0.481D-01-0.139D+00 0.703D+00 + Coeff-Com: 0.274D-02 0.471D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.138D-03-0.260D-03 0.941D-04-0.191D-04-0.179D-03 0.148D-03 + Coeff: 0.512D-04-0.143D-03 0.438D-04 0.462D-03-0.694D-03-0.697D-03 + Coeff: -0.385D-03 0.284D-02 0.944D-02-0.471D-01-0.136D+00 0.689D+00 + Coeff: 0.269D-02 0.481D+00 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=5.23D-05 MaxDP=6.42D-03 DE=-1.13D-03 OVMax= 9.04D-03 + + Cycle 23 Pass 1 IDiag 3: + E= 89.1468497877440 Delta-E= -0.000529439512 Rises=F Damp=F + DIIS: error= 2.53D-03 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1468497877440 IErMin=17 ErrMin= 1.93D-03 + ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.141D-03 0.449D-04-0.205D-04-0.208D-03 0.203D-03 0.369D-04 + Coeff-Com: -0.927D-04 0.447D-04 0.432D-03-0.671D-03-0.873D-03 0.726D-03 + Coeff-Com: -0.171D-02 0.140D-01-0.534D-01-0.130D+00 0.687D+00 0.745D-02 + Coeff-Com: 0.422D+00 0.547D-01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.138D-03 0.440D-04-0.201D-04-0.204D-03 0.200D-03 0.362D-04 + Coeff: -0.909D-04 0.438D-04 0.424D-03-0.658D-03-0.856D-03 0.712D-03 + Coeff: -0.168D-02 0.137D-01-0.524D-01-0.127D+00 0.674D+00 0.731D-02 + Coeff: 0.414D+00 0.730D-01 + Gap= 0.198 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=1.21D-03 DE=-5.29D-04 OVMax= 1.62D-03 + + Cycle 24 Pass 1 IDiag 3: + E= 89.1467548725059 Delta-E= -0.000094915238 Rises=F Damp=F + DIIS: error= 2.55D-03 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1467548725059 IErMin=16 ErrMin= 1.93D-03 + ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.142D-03-0.790D-04-0.170D-03 0.147D-03 0.657D-04-0.211D-03 + Coeff-Com: 0.374D-04 0.476D-03-0.936D-03-0.471D-03-0.241D-02 0.447D-02 + Coeff-Com: 0.126D-01-0.527D-01-0.123D+00 0.680D+00 0.539D-01 0.354D+00 + Coeff-Com: -0.985D+00 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.139D-03-0.774D-04-0.166D-03 0.144D-03 0.644D-04-0.207D-03 + Coeff: 0.367D-04 0.467D-03-0.918D-03-0.461D-03-0.236D-02 0.438D-02 + Coeff: 0.124D-01-0.517D-01-0.121D+00 0.667D+00 0.529D-01 0.347D+00 + Coeff: -0.966D+00 0.106D+01 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=6.25D-04 DE=-9.49D-05 OVMax= 7.78D-04 + + Cycle 25 Pass 1 IDiag 3: + E= 89.1467260197123 Delta-E= -0.000028852794 Rises=F Damp=F + DIIS: error= 2.54D-03 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1467260197123 IErMin=15 ErrMin= 1.93D-03 + ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.154D-03-0.146D-03-0.183D-03 0.187D-03 0.690D-04-0.266D-03 + Coeff-Com: 0.374D-03-0.790D-03-0.582D-03-0.371D-02 0.101D-01 0.206D-02 + Coeff-Com: -0.239D-01-0.157D+00 0.706D+00-0.146D-02 0.346D+00-0.120D+01 + Coeff-Com: 0.517D+01-0.385D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.151D-03-0.143D-03-0.179D-03 0.183D-03 0.677D-04-0.261D-03 + Coeff: 0.367D-03-0.774D-03-0.571D-03-0.364D-02 0.990D-02 0.202D-02 + Coeff: -0.235D-01-0.154D+00 0.693D+00-0.143D-02 0.339D+00-0.118D+01 + Coeff: 0.507D+01-0.376D+01 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.11D-03 DE=-2.89D-05 OVMax= 1.73D-03 + + Cycle 26 Pass 1 IDiag 3: + E= 89.1467917305517 Delta-E= 0.000065710839 Rises=F Damp=F + DIIS: error= 2.51D-03 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= 89.1467260197123 IErMin=14 ErrMin= 1.93D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Large coefficients: NSaved= 20 BigCof= 10.20 CofMax= 10.00 Det=-2.23D-07 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 10.06 CofMax= 10.00 Det=-2.24D-07 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 10.07 CofMax= 10.00 Det=-2.24D-07 + Inversion failed. Reducing to 17 matrices. + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.273D-03-0.945D-04 0.288D-03-0.152D-02 0.196D-03-0.322D-02 + Coeff-Com: 0.124D-01 0.269D-02-0.564D-01-0.142D+00 0.891D+00-0.109D+00 + Coeff-Com: 0.192D+00-0.177D+01 0.136D+01-0.937D+01 0.999D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.273D-03-0.945D-04 0.288D-03-0.152D-02 0.196D-03-0.322D-02 + Coeff: 0.124D-01 0.269D-02-0.564D-01-0.142D+00 0.891D+00-0.109D+00 + Coeff: 0.192D+00-0.177D+01 0.136D+01-0.937D+01 0.999D+01 + Gap= 0.195 Goal= None Shift= 0.000 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.26D-04 MaxDP=1.52D-02 DE= 6.57D-05 OVMax= 2.31D-02 + + Cycle 27 Pass 1 IDiag 3: + E= 89.1478672678450 Delta-E= 0.001075537293 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 27 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= 89.1467260197123 IErMin=11 ErrMin= 1.93D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.303D-03-0.447D-03-0.315D-04-0.382D-02 0.118D-02-0.127D-03 + Coeff-Com: 0.807D-02 0.516D-02-0.516D-01 0.582D-01 0.212D+00 0.469D-01 + Coeff-Com: 0.842D-01-0.286D+00-0.294D+01-0.997D+00 0.882D+00 0.399D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.303D-03-0.447D-03-0.315D-04-0.382D-02 0.118D-02-0.127D-03 + Coeff: 0.807D-02 0.516D-02-0.516D-01 0.582D-01 0.212D+00 0.469D-01 + Coeff: 0.842D-01-0.286D+00-0.294D+01-0.997D+00 0.882D+00 0.399D+01 + Gap= 0.193 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=3.90D-04 MaxDP=4.42D-02 DE= 1.08D-03 OVMax= 7.39D-02 + + Cycle 28 Pass 1 IDiag 3: + E= 89.1502988018965 Delta-E= 0.002431534052 Rises=F Damp=F + DIIS: error= 1.36D-03 at cycle 28 NSaved= 19. + NSaved=19 IEnMin=16 EnMin= 89.1467260197123 IErMin=19 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 4.49D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.256D-05-0.131D-03 0.664D-04-0.256D-02 0.558D-03 0.271D-02 + Coeff-Com: 0.634D-02-0.344D-01 0.806D-01-0.113D+00 0.128D+00-0.749D-01 + Coeff-Com: 0.222D-01-0.439D+00 0.496D+01 0.411D+00-0.416D+01-0.168D+01 + Coeff-Com: 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.256D-05-0.131D-03 0.664D-04-0.256D-02 0.558D-03 0.271D-02 + Coeff: 0.634D-02-0.344D-01 0.806D-01-0.113D+00 0.128D+00-0.749D-01 + Coeff: 0.222D-01-0.439D+00 0.496D+01 0.411D+00-0.416D+01-0.168D+01 + Coeff: 0.190D+01 + Gap= 0.195 Goal= None Shift= 0.000 + Gap= 0.178 Goal= None Shift= 0.000 + RMSDP=1.92D-04 MaxDP=2.04D-02 DE= 2.43D-03 OVMax= 3.65D-02 + + Cycle 29 Pass 1 IDiag 3: + E= 89.1506812046910 Delta-E= 0.000382402794 Rises=F Damp=F + DIIS: error= 7.57D-04 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=16 EnMin= 89.1467260197123 IErMin=20 ErrMin= 7.57D-04 + ErrMax= 7.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 2.12D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.440D-04-0.249D-04 0.113D-04-0.601D-03-0.168D-03 0.293D-02 + Coeff-Com: -0.954D-02 0.923D-02-0.750D-03-0.245D-01 0.379D-01-0.117D+00 + Coeff-Com: 0.122D-01 0.521D-01-0.917D+00-0.374D+00 0.142D+01-0.169D+00 + Coeff-Com: -0.695D+00 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.440D-04-0.249D-04 0.113D-04-0.601D-03-0.168D-03 0.293D-02 + Coeff: -0.954D-02 0.923D-02-0.750D-03-0.245D-01 0.379D-01-0.117D+00 + Coeff: 0.122D-01 0.521D-01-0.917D+00-0.374D+00 0.142D+01-0.169D+00 + Coeff: -0.695D+00 0.177D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=1.52D-02 DE= 3.82D-04 OVMax= 3.07D-02 + + Cycle 30 Pass 1 IDiag 3: + E= 89.1506480882481 Delta-E= -0.000033116443 Rises=F Damp=F + DIIS: error= 4.26D-04 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=15 EnMin= 89.1467260197123 IErMin=20 ErrMin= 4.26D-04 + ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 9.26D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 + Coeff-Com: -0.125D-04 0.131D-04 0.810D-04-0.830D-04 0.143D-02-0.509D-02 + Coeff-Com: 0.481D-04 0.144D-01-0.229D-01 0.633D-01-0.152D+00-0.190D-01 + Coeff-Com: 0.598D-01-0.443D+00 0.126D+01-0.945D+00 0.271D+00-0.826D-01 + Coeff-Com: -0.496D+00 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.125D-04 0.131D-04 0.806D-04-0.827D-04 0.143D-02-0.507D-02 + Coeff: 0.479D-04 0.144D-01-0.228D-01 0.630D-01-0.151D+00-0.189D-01 + Coeff: 0.595D-01-0.442D+00 0.126D+01-0.941D+00 0.269D+00-0.822D-01 + Coeff: -0.494D+00 0.149D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.178 Goal= None Shift= 0.000 + RMSDP=8.39D-05 MaxDP=6.47D-03 DE=-3.31D-05 OVMax= 1.24D-02 + + Cycle 31 Pass 1 IDiag 3: + E= 89.1505004888440 Delta-E= -0.000147599404 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=14 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 4.21D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.108D-04 0.136D-03-0.277D-04 0.534D-03-0.332D-02 0.433D-02 + Coeff-Com: -0.256D-02 0.748D-02 0.137D-01-0.855D-01-0.678D-01 0.961D-01 + Coeff-Com: -0.106D+00 0.744D-01-0.378D-01 0.119D+00 0.178D-01-0.138D+00 + Coeff-Com: -0.245D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.107D-04 0.136D-03-0.276D-04 0.532D-03-0.331D-02 0.431D-02 + Coeff: -0.255D-02 0.745D-02 0.136D-01-0.853D-01-0.676D-01 0.958D-01 + Coeff: -0.106D+00 0.742D-01-0.377D-01 0.118D+00 0.178D-01-0.138D+00 + Coeff: -0.244D+00 0.135D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=6.84D-05 MaxDP=5.63D-03 DE=-1.48D-04 OVMax= 9.73D-03 + + Cycle 32 Pass 1 IDiag 3: + E= 89.1503830634038 Delta-E= -0.000117425440 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=13 EnMin= 89.1467260197123 IErMin=19 ErrMin= 3.29D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 2.33D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.248D-04 0.530D-04 0.195D-03-0.816D-03 0.524D-03-0.151D-03 + Coeff-Com: 0.293D-02 0.238D-01-0.749D-01-0.675D-01 0.811D-01 0.148D-01 + Coeff-Com: 0.906D-01-0.111D+00 0.412D-01 0.127D-01-0.739D-02-0.181D+00 + Coeff-Com: -0.103D-01 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.247D-04 0.528D-04 0.194D-03-0.813D-03 0.522D-03-0.151D-03 + Coeff: 0.292D-02 0.237D-01-0.746D-01-0.673D-01 0.808D-01 0.148D-01 + Coeff: 0.903D-01-0.110D+00 0.411D-01 0.127D-01-0.736D-02-0.180D+00 + Coeff: -0.103D-01 0.118D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=5.54D-05 MaxDP=4.63D-03 DE=-1.17D-04 OVMax= 8.53D-03 + + Cycle 33 Pass 1 IDiag 3: + E= 89.1502856289762 Delta-E= -0.000097434428 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1467260197123 IErMin=18 ErrMin= 3.29D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.87D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.112D-03 0.357D-03-0.103D-02 0.632D-03 0.763D-04 0.268D-02 + Coeff-Com: 0.226D-01-0.762D-01-0.670D-01 0.767D-01 0.693D-01 0.467D-01 + Coeff-Com: -0.101D+00 0.216D-01 0.737D-02 0.320D-02-0.121D+00 0.610D-01 + Coeff-Com: 0.204D+00 0.850D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.112D-03 0.356D-03-0.103D-02 0.630D-03 0.760D-04 0.267D-02 + Coeff: 0.225D-01-0.759D-01-0.668D-01 0.765D-01 0.691D-01 0.465D-01 + Coeff: -0.101D+00 0.215D-01 0.735D-02 0.319D-02-0.121D+00 0.608D-01 + Coeff: 0.204D+00 0.850D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.51D-05 MaxDP=2.86D-03 DE=-9.74D-05 OVMax= 5.69D-03 + + Cycle 34 Pass 1 IDiag 3: + E= 89.1502227712899 Delta-E= -0.000062857686 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=11 EnMin= 89.1467260197123 IErMin=17 ErrMin= 3.29D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.78D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.465D-03-0.793D-03-0.269D-03 0.127D-02 0.977D-03 0.225D-01 + Coeff-Com: -0.565D-01-0.609D-01 0.465D-01 0.123D+00-0.312D-02-0.878D-01 + Coeff-Com: 0.925D-02-0.957D-03 0.106D-01-0.683D-01 0.154D-01 0.140D+00 + Coeff-Com: 0.693D-02 0.902D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.464D-03-0.791D-03-0.269D-03 0.127D-02 0.974D-03 0.224D-01 + Coeff: -0.563D-01-0.607D-01 0.463D-01 0.122D+00-0.311D-02-0.875D-01 + Coeff: 0.922D-02-0.954D-03 0.106D-01-0.681D-01 0.154D-01 0.140D+00 + Coeff: 0.691D-02 0.902D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.15D-05 MaxDP=2.61D-03 DE=-6.29D-05 OVMax= 5.08D-03 + + Cycle 35 Pass 1 IDiag 3: + E= 89.1501671025662 Delta-E= -0.000055668724 Rises=F Damp=F + DIIS: error= 3.50D-04 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=10 EnMin= 89.1467260197123 IErMin=16 ErrMin= 3.29D-04 + ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.67D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.776D-03 0.634D-03 0.112D-02 0.464D-03 0.214D-01-0.514D-01 + Coeff-Com: -0.595D-01 0.303D-01 0.157D+00-0.159D-01-0.969D-01 0.990D-02 + Coeff-Com: -0.148D-02 0.673D-02-0.635D-01 0.212D-01 0.204D+00-0.979D-01 + Coeff-Com: 0.336D+00 0.599D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.773D-03 0.632D-03 0.111D-02 0.462D-03 0.214D-01-0.512D-01 + Coeff: -0.593D-01 0.302D-01 0.156D+00-0.159D-01-0.966D-01 0.986D-02 + Coeff: -0.147D-02 0.671D-02-0.632D-01 0.211D-01 0.204D+00-0.976D-01 + Coeff: 0.335D+00 0.600D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.27D-03 DE=-5.57D-05 OVMax= 2.61D-03 + + Cycle 36 Pass 1 IDiag 3: + E= 89.1501381536609 Delta-E= -0.000028948905 Rises=F Damp=F + DIIS: error= 3.49D-04 at cycle 36 NSaved= 20. + NSaved=20 IEnMin= 9 EnMin= 89.1467260197123 IErMin=15 ErrMin= 3.29D-04 + ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.65D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.309D-03 0.139D-02-0.139D-02 0.193D-01-0.287D-01-0.311D-01 + Coeff-Com: -0.785D-02 0.192D+00-0.603D-01-0.883D-01 0.294D-02-0.387D-02 + Coeff-Com: 0.409D-02-0.272D-01-0.409D-02 0.168D+00-0.127D+00 0.176D+00 + Coeff-Com: -0.127D+00 0.943D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.308D-03 0.138D-02-0.138D-02 0.192D-01-0.286D-01-0.310D-01 + Coeff: -0.782D-02 0.191D+00-0.601D-01-0.881D-01 0.293D-02-0.386D-02 + Coeff: 0.408D-02-0.271D-01-0.408D-02 0.167D+00-0.127D+00 0.176D+00 + Coeff: -0.126D+00 0.943D+00 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=1.90D-03 DE=-2.89D-05 OVMax= 3.72D-03 + + Cycle 37 Pass 1 IDiag 3: + E= 89.1500972120439 Delta-E= -0.000040941617 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 37 NSaved= 20. + NSaved=20 IEnMin= 8 EnMin= 89.1467260197123 IErMin=14 ErrMin= 3.29D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.336D-03-0.185D-02 0.234D-01-0.276D-01-0.303D-01-0.210D-01 + Coeff-Com: 0.166D+00-0.484D-01-0.623D-01-0.815D-02 0.262D-02 0.493D-02 + Coeff-Com: -0.759D-02-0.355D-01 0.659D-01-0.256D-01-0.222D-02 0.909D-01 + Coeff-Com: 0.297D+01-0.205D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.335D-03-0.184D-02 0.234D-01-0.275D-01-0.302D-01-0.210D-01 + Coeff: 0.165D+00-0.482D-01-0.621D-01-0.812D-02 0.261D-02 0.491D-02 + Coeff: -0.757D-02-0.354D-01 0.657D-01-0.255D-01-0.221D-02 0.906D-01 + Coeff: 0.296D+01-0.204D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.64D-05 MaxDP=2.87D-03 DE=-4.09D-05 OVMax= 5.80D-03 + + Cycle 38 Pass 1 IDiag 3: + E= 89.1501609042507 Delta-E= 0.000063692207 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 38 NSaved= 20. + NSaved=20 IEnMin= 7 EnMin= 89.1467260197123 IErMin=13 ErrMin= 3.29D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.236D-02 0.248D-01-0.284D-01-0.330D-01-0.257D-01 0.140D+00 + Coeff-Com: 0.427D-01-0.138D+00 0.167D-01-0.140D-01 0.179D-01-0.846D-02 + Coeff-Com: -0.249D-01 0.576D-01-0.602D-02 0.874D-01 0.127D-01 0.123D+01 + Coeff-Com: -0.202D+01 0.167D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.236D-02 0.248D-01-0.284D-01-0.330D-01-0.257D-01 0.140D+00 + Coeff: 0.427D-01-0.138D+00 0.167D-01-0.140D-01 0.179D-01-0.846D-02 + Coeff: -0.249D-01 0.576D-01-0.602D-02 0.874D-01 0.127D-01 0.123D+01 + Coeff: -0.202D+01 0.167D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.81D-05 MaxDP=2.11D-03 DE= 6.37D-05 OVMax= 4.53D-03 + + Cycle 39 Pass 1 IDiag 3: + E= 89.1502092379587 Delta-E= 0.000048333708 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 39 NSaved= 20. + NSaved=20 IEnMin= 6 EnMin= 89.1467260197123 IErMin=12 ErrMin= 3.29D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.55D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.194D-01-0.323D-01-0.343D-01-0.140D-02 0.186D+00 0.115D-01 + Coeff-Com: -0.142D+00-0.847D-02-0.746D-02 0.442D-03-0.408D-02-0.940D-03 + Coeff-Com: 0.570D-01 0.120D-01 0.580D-01 0.514D-01-0.652D-01-0.287D+00 + Coeff-Com: -0.157D+01 0.276D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.194D-01-0.323D-01-0.343D-01-0.140D-02 0.186D+00 0.115D-01 + Coeff: -0.142D+00-0.847D-02-0.746D-02 0.442D-03-0.408D-02-0.940D-03 + Coeff: 0.570D-01 0.120D-01 0.580D-01 0.514D-01-0.652D-01-0.287D+00 + Coeff: -0.157D+01 0.276D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.61D-05 MaxDP=2.53D-03 DE= 4.83D-05 OVMax= 5.61D-03 + + Cycle 40 Pass 1 IDiag 3: + E= 89.1502679527384 Delta-E= 0.000058714780 Rises=F Damp=F + DIIS: error= 3.26D-04 at cycle 40 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.26D-04 + ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.50D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.105D-01-0.337D-01 0.393D-04 0.911D-01 0.149D+00-0.205D+00 + Coeff-Com: -0.307D-02 0.108D-01-0.809D-02-0.121D-01-0.162D-02 0.102D+00 + Coeff-Com: -0.178D-01 0.105D+00 0.703D-02 0.789D+00-0.436D+00-0.106D+01 + Coeff-Com: -0.928D+00 0.246D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.105D-01-0.337D-01 0.393D-04 0.911D-01 0.149D+00-0.205D+00 + Coeff: -0.307D-02 0.108D-01-0.809D-02-0.121D-01-0.162D-02 0.102D+00 + Coeff: -0.178D-01 0.105D+00 0.703D-02 0.789D+00-0.436D+00-0.106D+01 + Coeff: -0.928D+00 0.246D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=5.16D-05 MaxDP=3.48D-03 DE= 5.87D-05 OVMax= 7.91D-03 + + Cycle 41 Pass 1 IDiag 3: + E= 89.1503479506719 Delta-E= 0.000079997933 Rises=F Damp=F + DIIS: error= 3.07D-04 at cycle 41 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.07D-04 + ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.656D-02-0.361D-01-0.687D-02 0.659D-01 0.214D+00-0.249D+00 + Coeff-Com: 0.774D-02 0.314D-02-0.153D-01 0.325D-02 0.925D-01-0.120D-01 + Coeff-Com: 0.919D-01 0.945D-02 0.748D+00-0.301D+00-0.692D+00-0.695D+00 + Coeff-Com: 0.457D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.656D-02-0.361D-01-0.687D-02 0.659D-01 0.214D+00-0.249D+00 + Coeff: 0.774D-02 0.314D-02-0.153D-01 0.325D-02 0.925D-01-0.120D-01 + Coeff: 0.919D-01 0.945D-02 0.748D+00-0.301D+00-0.692D+00-0.695D+00 + Coeff: 0.457D+00 0.132D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.72D-05 MaxDP=1.75D-03 DE= 8.00D-05 OVMax= 3.98D-03 + + Cycle 42 Pass 1 IDiag 3: + E= 89.1503845676789 Delta-E= 0.000036617007 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 42 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.38D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.378D-03-0.339D-01 0.351D-02 0.445D-01 0.339D+00-0.368D+00 + Coeff-Com: -0.150D-02 0.955D-02-0.113D-01 0.645D-01 0.828D-03 0.961D-01 + Coeff-Com: -0.279D-01 0.691D+00-0.961D+00-0.198D+00-0.723D-01-0.159D+00 + Coeff-Com: -0.210D+00 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.378D-03-0.339D-01 0.351D-02 0.445D-01 0.339D+00-0.368D+00 + Coeff: -0.150D-02 0.955D-02-0.113D-01 0.645D-01 0.828D-03 0.961D-01 + Coeff: -0.279D-01 0.691D+00-0.961D+00-0.198D+00-0.723D-01-0.159D+00 + Coeff: -0.210D+00 0.179D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=8.19D-05 MaxDP=5.43D-03 DE= 3.66D-05 OVMax= 1.26D-02 + + Cycle 43 Pass 1 IDiag 3: + E= 89.1504998049413 Delta-E= 0.000115237262 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 43 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.114D-02-0.340D-01 0.483D-02 0.235D-01 0.350D+00-0.365D+00 + Coeff-Com: 0.499D-02 0.666D-02 0.483D-01 0.324D-02 0.989D-01-0.333D-01 + Coeff-Com: 0.707D+00-0.711D+00-0.346D+00 0.686D-02-0.143D+00-0.350D+00 + Coeff-Com: 0.140D+01 0.326D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.114D-02-0.340D-01 0.483D-02 0.235D-01 0.350D+00-0.365D+00 + Coeff: 0.499D-02 0.666D-02 0.483D-01 0.324D-02 0.989D-01-0.333D-01 + Coeff: 0.707D+00-0.711D+00-0.346D+00 0.686D-02-0.143D+00-0.350D+00 + Coeff: 0.140D+01 0.326D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=7.12D-04 DE= 1.15D-04 OVMax= 1.55D-03 + + Cycle 44 Pass 1 IDiag 3: + E= 89.1504867943077 Delta-E= -0.000013010634 Rises=F Damp=F + DIIS: error= 2.79D-04 at cycle 44 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.69D-04 + ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: 0.169D-01-0.223D-02-0.149D-01 0.117D+00 0.191D+00-0.338D+00 + Coeff-Com: 0.256D-01 0.526D-03 0.631D-01 0.123D-01-0.170D-01-0.716D-01 + Coeff-Com: 0.480D+00-0.102D+01 0.945D-01-0.521D-02 0.377D+00-0.173D+00 + Coeff-Com: -0.183D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.168D-01-0.222D-02-0.148D-01 0.116D+00 0.191D+00-0.337D+00 + Coeff: 0.255D-01 0.524D-03 0.629D-01 0.123D-01-0.169D-01-0.714D-01 + Coeff: 0.479D+00-0.102D+01 0.942D-01-0.519D-02 0.376D+00-0.172D+00 + Coeff: -0.183D+00 0.145D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=7.38D-05 MaxDP=4.94D-03 DE=-1.30D-05 OVMax= 1.14D-02 + + Cycle 45 Pass 1 IDiag 3: + E= 89.1505790282863 Delta-E= 0.000092233979 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 45 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.18D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.162D-01-0.507D-02-0.109D-01 0.888D-01 0.224D+00-0.343D+00 + Coeff-Com: 0.263D-01-0.103D-03 0.542D-01 0.172D-01-0.780D-02-0.699D-01 + Coeff-Com: 0.554D+00-0.777D+00-0.919D-01 0.674D-01 0.290D+00-0.357D+00 + Coeff-Com: 0.114D+01 0.188D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.162D-01-0.507D-02-0.109D-01 0.888D-01 0.224D+00-0.343D+00 + Coeff: 0.263D-01-0.103D-03 0.542D-01 0.172D-01-0.780D-02-0.699D-01 + Coeff: 0.554D+00-0.777D+00-0.919D-01 0.674D-01 0.290D+00-0.357D+00 + Coeff: 0.114D+01 0.188D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=8.51D-04 DE= 9.22D-05 OVMax= 1.67D-03 + + Cycle 46 Pass 1 IDiag 1: + E= 89.1505638913468 Delta-E= -0.000015136940 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 46 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.54D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.20D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.968D-02-0.117D-01-0.372D-02 0.104D+00 0.199D+00-0.328D+00 + Coeff-Com: 0.316D-01-0.520D-02 0.452D-01-0.572D-02 0.914D-02-0.348D-01 + Coeff-Com: 0.362D+00-0.697D+00 0.108D-01 0.338D-01 0.429D+00-0.142D+00 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.966D-02-0.117D-01-0.371D-02 0.104D+00 0.198D+00-0.327D+00 + Coeff: 0.315D-01-0.519D-02 0.451D-01-0.571D-02 0.911D-02-0.347D-01 + Coeff: 0.361D+00-0.695D+00 0.108D-01 0.337D-01 0.428D+00-0.142D+00 + Coeff: -0.102D+00 0.110D+01 + RMSDP=1.30D-05 MaxDP=1.74D-03 DE=-1.51D-05 OVMax= 1.67D-03 + + Cycle 47 Pass 1 IDiag 3: + E= 89.1505682868965 Delta-E= 0.000004395550 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 47 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.63D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.990D-02-0.967D-02-0.459D-02 0.989D-01 0.177D+00-0.299D+00 + Coeff-Com: 0.274D-01-0.463D-02 0.460D-01 0.323D-02 0.140D-01-0.314D-01 + Coeff-Com: 0.370D+00-0.583D+00-0.962D-01 0.351D-01 0.398D+00-0.128D+00 + Coeff-Com: 0.605D+00 0.372D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: 0.990D-02-0.967D-02-0.459D-02 0.989D-01 0.177D+00-0.299D+00 + Coeff: 0.274D-01-0.463D-02 0.460D-01 0.323D-02 0.140D-01-0.314D-01 + Coeff: 0.370D+00-0.583D+00-0.962D-01 0.351D-01 0.398D+00-0.128D+00 + Coeff: 0.605D+00 0.372D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=5.16D-06 MaxDP=4.04D-04 DE= 4.40D-06 OVMax= 6.85D-04 + + Cycle 48 Pass 1 IDiag 3: + E= 89.1505605709872 Delta-E= -0.000007715909 Rises=F Damp=F + DIIS: error= 2.72D-04 at cycle 48 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.63D-04 + ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Large coefficients: NSaved= 20 BigCof= 12.52 CofMax= 10.00 Det=-6.08D-09 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 12.52 CofMax= 10.00 Det=-6.08D-09 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 12.19 CofMax= 10.00 Det=-6.43D-09 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 12.18 CofMax= 10.00 Det=-6.43D-09 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.17 CofMax= 10.00 Det=-6.57D-09 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 12.17 CofMax= 10.00 Det=-6.57D-09 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 12.14 CofMax= 10.00 Det=-6.71D-09 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 12.22 CofMax= 10.00 Det=-6.72D-09 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.75 CofMax= 10.00 Det=-7.20D-09 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.60 CofMax= 10.00 Det=-7.24D-09 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.39 CofMax= 10.00 Det=-7.34D-09 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.35 CofMax= 10.00 Det=-7.35D-09 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.35 CofMax= 10.00 Det=-7.36D-09 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.93 CofMax= 10.00 Det=-7.46D-09 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.91 CofMax= 10.00 Det=-7.50D-09 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 10.81 CofMax= 10.00 Det=-7.55D-09 + Coeff-Com: 0.108D+02-0.981D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.108D+02-0.978D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=3.29D-03 DE=-7.72D-06 OVMax= 4.04D-03 + + Cycle 49 Pass 1 IDiag 3: + E= 89.1506018850105 Delta-E= 0.000041314023 Rises=F Damp=F + DIIS: error= 2.45D-04 at cycle 49 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 3 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.568D+01-0.552D+01 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.568D+01-0.552D+01 0.840D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=1.14D-03 DE= 4.13D-05 OVMax= 2.02D-03 + + Cycle 50 Pass 1 IDiag 3: + E= 89.1505971373017 Delta-E= -0.000004747709 Rises=F Damp=F + DIIS: error= 2.39D-04 at cycle 50 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 4 ErrMin= 2.39D-04 + ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 + Coeff-Com: 0.523D+01-0.512D+01 0.434D+00 0.458D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.522D+01-0.511D+01 0.433D+00 0.459D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=7.03D-04 DE=-4.75D-06 OVMax= 1.19D-03 + + Cycle 51 Pass 1 IDiag 3: + E= 89.1505930023250 Delta-E= -0.000004134977 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 51 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 5 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: 0.436D+01-0.445D+01 0.417D+00 0.184D+01-0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.435D+01-0.444D+01 0.416D+00 0.183D+01-0.116D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=4.91D-04 DE=-4.13D-06 OVMax= 6.72D-04 + + Cycle 52 Pass 1 IDiag 3: + E= 89.1505981205528 Delta-E= 0.000005118228 Rises=F Damp=F + DIIS: error= 2.36D-04 at cycle 52 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 5 ErrMin= 2.35D-04 + ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.239D+01-0.291D+01 0.376D+00 0.252D+00-0.617D+01 0.707D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.239D+01-0.291D+01 0.376D+00 0.252D+00-0.617D+01 0.707D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.26D-05 MaxDP=2.00D-03 DE= 5.12D-06 OVMax= 2.82D-03 + + Cycle 53 Pass 1 IDiag 3: + E= 89.1506259601147 Delta-E= 0.000027839562 Rises=F Damp=F + DIIS: error= 2.33D-04 at cycle 53 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.129D+01 0.142D+01-0.524D+00-0.534D+00-0.142D+01 0.770D+00 + Coeff-Com: 0.258D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.129D+01 0.142D+01-0.524D+00-0.534D+00-0.142D+01 0.770D+00 + Coeff: 0.258D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.66D-05 MaxDP=2.65D-03 DE= 2.78D-05 OVMax= 5.32D-03 + + Cycle 54 Pass 1 IDiag 3: + E= 89.1506236245723 Delta-E= -0.000002335542 Rises=F Damp=F + DIIS: error= 2.42D-04 at cycle 54 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 9.78D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.616D+00-0.545D+00-0.246D+00-0.798D+00-0.112D+01 0.162D+01 + Coeff-Com: 0.619D+00 0.855D+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: 0.615D+00-0.543D+00-0.246D+00-0.796D+00-0.112D+01 0.162D+01 + Coeff: 0.617D+00 0.855D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=1.13D-03 DE=-2.34D-06 OVMax= 2.27D-03 + + Cycle 55 Pass 1 IDiag 3: + E= 89.1506073834325 Delta-E= -0.000016241140 Rises=F Damp=F + DIIS: error= 2.47D-04 at cycle 55 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 9.12D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.947D+00-0.981D+00-0.150D-01-0.517D+00-0.927D+00 0.120D+01 + Coeff-Com: 0.399D+00 0.132D+00 0.757D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.944D+00-0.978D+00-0.149D-01-0.516D+00-0.925D+00 0.120D+01 + Coeff: 0.398D+00 0.132D+00 0.757D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=9.98D-06 MaxDP=7.64D-04 DE=-1.62D-05 OVMax= 1.33D-03 + + Cycle 56 Pass 1 IDiag 3: + E= 89.1505955280272 Delta-E= -0.000011855405 Rises=F Damp=F + DIIS: error= 2.51D-04 at cycle 56 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.103D+01-0.106D+01-0.178D-01-0.571D+00-0.973D+00 0.131D+01 + Coeff-Com: 0.359D+00 0.163D+00 0.108D+01-0.324D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D+01-0.106D+01-0.178D-01-0.569D+00-0.971D+00 0.130D+01 + Coeff: 0.358D+00 0.162D+00 0.108D+01-0.321D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=2.29D-04 DE=-1.19D-05 OVMax= 4.52D-04 + + Cycle 57 Pass 1 IDiag 3: + E= 89.1505994879417 Delta-E= 0.000003959914 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 57 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.104D+01-0.109D+01-0.143D-01-0.277D+00-0.381D+00 0.390D+00 + Coeff-Com: 0.353D+00 0.221D+00 0.679D+00-0.139D+01 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.104D+01-0.109D+01-0.143D-01-0.277D+00-0.381D+00 0.390D+00 + Coeff: 0.353D+00 0.221D+00 0.679D+00-0.139D+01 0.147D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=3.48D-04 DE= 3.96D-06 OVMax= 4.22D-04 + + Cycle 58 Pass 1 IDiag 3: + E= 89.1505997511531 Delta-E= 0.000000263211 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 58 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 8.96D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.738D+00-0.730D+00-0.376D-01-0.290D+00-0.762D+00 0.818D+00 + Coeff-Com: 0.429D+00 0.100D+00 0.690D+00-0.144D+01-0.133D+01 0.282D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.738D+00-0.730D+00-0.376D-01-0.290D+00-0.762D+00 0.818D+00 + Coeff: 0.429D+00 0.100D+00 0.690D+00-0.144D+01-0.133D+01 0.282D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.25D-04 DE= 2.63D-07 OVMax= 1.56D-04 + + Cycle 59 Pass 1 IDiag 3: + E= 89.1505983082534 Delta-E= -0.000001442900 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 59 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 8.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.999D+00-0.926D+00-0.831D-01-0.247D+00-0.958D+00 0.854D+00 + Coeff-Com: 0.573D+00 0.264D+00 0.526D+00-0.948D+00-0.226D+01-0.101D+00 + Coeff-Com: 0.330D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.996D+00-0.924D+00-0.829D-01-0.246D+00-0.956D+00 0.852D+00 + Coeff: 0.572D+00 0.263D+00 0.524D+00-0.946D+00-0.225D+01-0.101D+00 + Coeff: 0.330D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=2.68D-04 DE=-1.44D-06 OVMax= 3.27D-04 + + Cycle 60 Pass 1 IDiag 3: + E= 89.1505982000062 Delta-E= -0.000000108247 Rises=F Damp=F + DIIS: error= 2.49D-04 at cycle 60 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 8.91D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.785D+00-0.861D+00 0.905D-01-0.389D+00-0.106D+01 0.101D+01 + Coeff-Com: 0.473D+00 0.455D+00 0.840D+00-0.148D+01 0.284D+01-0.339D+01 + Coeff-Com: -0.443D+01 0.612D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.783D+00-0.859D+00 0.903D-01-0.388D+00-0.106D+01 0.101D+01 + Coeff: 0.472D+00 0.454D+00 0.838D+00-0.148D+01 0.284D+01-0.339D+01 + Coeff: -0.442D+01 0.610D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=9.99D-04 DE=-1.08D-07 OVMax= 1.65D-03 + + Cycle 61 Pass 1 IDiag 3: + E= 89.1506095554496 Delta-E= 0.000011355443 Rises=F Damp=F + DIIS: error= 2.46D-04 at cycle 61 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-06 BMatP= 8.83D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.453D+00 0.518D+00-0.314D+00-0.863D-01-0.114D+01 0.713D+00 + Coeff-Com: 0.985D+00 0.167D+00 0.103D+01-0.167D+01 0.480D+00-0.230D+00 + Coeff-Com: 0.411D+01-0.787D+01 0.477D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.453D+00 0.518D+00-0.314D+00-0.863D-01-0.114D+01 0.713D+00 + Coeff: 0.985D+00 0.167D+00 0.103D+01-0.167D+01 0.480D+00-0.230D+00 + Coeff: 0.411D+01-0.787D+01 0.477D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=3.37D-03 DE= 1.14D-05 OVMax= 6.74D-03 + + Cycle 62 Pass 1 IDiag 3: + E= 89.1506614766931 Delta-E= 0.000051921244 Rises=F Damp=F + DIIS: error= 2.34D-04 at cycle 62 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 8.45D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.392D+00 0.273D+00-0.761D-01-0.110D+00-0.786D+00 0.807D+00 + Coeff-Com: 0.163D+00 0.509D+00 0.859D+00-0.114D+01 0.237D+00-0.121D+01 + Coeff-Com: 0.461D+01-0.500D+01 0.155D+00 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.392D+00 0.273D+00-0.761D-01-0.110D+00-0.786D+00 0.807D+00 + Coeff: 0.163D+00 0.509D+00 0.859D+00-0.114D+01 0.237D+00-0.121D+01 + Coeff: 0.461D+01-0.500D+01 0.155D+00 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=6.59D-05 MaxDP=4.54D-03 DE= 5.19D-05 OVMax= 9.11D-03 + + Cycle 63 Pass 1 IDiag 3: + E= 89.1507285956950 Delta-E= 0.000067119002 Rises=F Damp=F + DIIS: error= 2.15D-04 at cycle 63 NSaved= 17. + NSaved=17 IEnMin= 2 EnMin= 89.1505605709872 IErMin=17 ErrMin= 2.15D-04 + ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 7.52D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.124D+01 0.123D+01-0.186D+00-0.140D+00-0.713D+00 0.664D+00 + Coeff-Com: 0.440D+00 0.200D+00 0.762D+00-0.780D+00-0.540D+00 0.302D+00 + Coeff-Com: 0.114D-01 0.593D+00-0.829D+00-0.894D+00 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D+01 0.123D+01-0.186D+00-0.140D+00-0.713D+00 0.664D+00 + Coeff: 0.440D+00 0.200D+00 0.762D+00-0.780D+00-0.540D+00 0.302D+00 + Coeff: 0.114D-01 0.593D+00-0.829D+00-0.894D+00 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=4.99D-03 DE= 6.71D-05 OVMax= 9.96D-03 + + Cycle 64 Pass 1 IDiag 3: + E= 89.1507934170440 Delta-E= 0.000064821349 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 64 NSaved= 18. + NSaved=18 IEnMin= 2 EnMin= 89.1505605709872 IErMin=18 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 6.43D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.131D+01 0.127D+01-0.108D+00-0.211D+00-0.437D+00 0.648D+00 + Coeff-Com: 0.112D+00 0.195D+00 0.473D+00-0.291D+00-0.105D+01 0.327D+00 + Coeff-Com: 0.134D+01-0.750D+00 0.255D+00-0.135D+01 0.103D+00 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.131D+01 0.127D+01-0.108D+00-0.211D+00-0.437D+00 0.648D+00 + Coeff: 0.112D+00 0.195D+00 0.473D+00-0.291D+00-0.105D+01 0.327D+00 + Coeff: 0.134D+01-0.750D+00 0.255D+00-0.135D+01 0.103D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.38D-05 MaxDP=6.04D-03 DE= 6.48D-05 OVMax= 1.10D-02 + + Cycle 65 Pass 1 IDiag 3: + E= 89.1508519484769 Delta-E= 0.000058531433 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 65 NSaved= 19. + NSaved=19 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 5.32D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.188D+01 0.176D+01-0.128D-01-0.152D+00-0.481D+00 0.775D+00 + Coeff-Com: -0.667D-01 0.908D-01 0.345D+00-0.754D-01-0.135D+01 0.621D+00 + Coeff-Com: 0.149D+01-0.106D+01 0.285D+00-0.324D+00-0.661D+00 0.260D+00 + Coeff-Com: 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.188D+01 0.176D+01-0.128D-01-0.152D+00-0.481D+00 0.775D+00 + Coeff: -0.667D-01 0.908D-01 0.345D+00-0.754D-01-0.135D+01 0.621D+00 + Coeff: 0.149D+01-0.106D+01 0.285D+00-0.324D+00-0.661D+00 0.260D+00 + Coeff: 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.49D-05 MaxDP=5.10D-03 DE= 5.85D-05 OVMax= 8.33D-03 + + Cycle 66 Pass 1 IDiag 3: + E= 89.1508829874365 Delta-E= 0.000031038960 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 66 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.627D+00 0.627D+00-0.125D-01-0.214D+00-0.413D+00 0.654D+00 + Coeff-Com: 0.108D-01-0.160D-01 0.945D-01-0.279D-01-0.925D+00 0.540D+00 + Coeff-Com: 0.921D+00-0.396D+00-0.322D+00 0.697D-01-0.431D-01-0.561D+00 + Coeff-Com: 0.133D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+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: -0.627D+00 0.627D+00-0.125D-01-0.214D+00-0.413D+00 0.654D+00 + Coeff: 0.108D-01-0.160D-01 0.945D-01-0.279D-01-0.925D+00 0.540D+00 + Coeff: 0.921D+00-0.396D+00-0.322D+00 0.697D-01-0.431D-01-0.561D+00 + Coeff: 0.133D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.07D-05 MaxDP=7.12D-03 DE= 3.10D-05 OVMax= 1.16D-02 + + Cycle 67 Pass 1 IDiag 3: + E= 89.1509138146421 Delta-E= 0.000030827206 Rises=F Damp=F + DIIS: error= 9.44D-05 at cycle 67 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 9.44D-05 + ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+01 0.106D+01-0.665D-01-0.164D+00-0.374D+00 0.630D+00 + Coeff-Com: 0.134D-01-0.597D-01 0.288D-01 0.503D-01-0.797D+00 0.386D+00 + Coeff-Com: 0.124D+01-0.815D+00 0.505D-01-0.352D-02-0.993D-01-0.395D+00 + Coeff-Com: 0.744D+00 0.651D+00 + Coeff: -0.107D+01 0.106D+01-0.665D-01-0.164D+00-0.374D+00 0.630D+00 + Coeff: 0.134D-01-0.597D-01 0.288D-01 0.503D-01-0.797D+00 0.386D+00 + Coeff: 0.124D+01-0.815D+00 0.505D-01-0.352D-02-0.993D-01-0.395D+00 + Coeff: 0.744D+00 0.651D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=8.66D-04 DE= 3.08D-05 OVMax= 1.53D-03 + + Cycle 68 Pass 1 IDiag 3: + E= 89.1509107487300 Delta-E= -0.000003065912 Rises=F Damp=F + DIIS: error= 8.82D-05 at cycle 68 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 8.82D-05 + ErrMax= 8.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.976D+00-0.905D+00-0.354D-01-0.334D-01-0.399D+00 0.229D+00 + Coeff-Com: 0.236D+00 0.978D-02 0.119D+00-0.361D+00 0.524D+00-0.525D+00 + Coeff-Com: 0.590D+00-0.763D+00 0.644D-01 0.948D-01 0.459D-01-0.147D+00 + Coeff-Com: -0.208D+00 0.149D+01 + Coeff: 0.976D+00-0.905D+00-0.354D-01-0.334D-01-0.399D+00 0.229D+00 + Coeff: 0.236D+00 0.978D-02 0.119D+00-0.361D+00 0.524D+00-0.525D+00 + Coeff: 0.590D+00-0.763D+00 0.644D-01 0.948D-01 0.459D-01-0.147D+00 + Coeff: -0.208D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=8.66D-03 DE=-3.07D-06 OVMax= 1.50D-02 + + Cycle 69 Pass 1 IDiag 3: + E= 89.1509254261227 Delta-E= 0.000014677393 Rises=F Damp=F + DIIS: error= 7.11D-05 at cycle 69 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.11D-05 + ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D+00-0.444D+00-0.312D-01-0.389D-01-0.375D+00 0.274D+00 + Coeff-Com: 0.185D+00-0.165D-01 0.777D-01-0.277D+00 0.415D+00-0.455D+00 + Coeff-Com: 0.715D+00-0.848D+00 0.147D+00 0.134D+00-0.623D-02-0.267D+00 + Coeff-Com: 0.127D+01 0.568D-01 + Coeff: 0.485D+00-0.444D+00-0.312D-01-0.389D-01-0.375D+00 0.274D+00 + Coeff: 0.185D+00-0.165D-01 0.777D-01-0.277D+00 0.415D+00-0.455D+00 + Coeff: 0.715D+00-0.848D+00 0.147D+00 0.134D+00-0.623D-02-0.267D+00 + Coeff: 0.127D+01 0.568D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=4.09D-04 DE= 1.47D-05 OVMax= 7.81D-04 + + Cycle 70 Pass 1 IDiag 3: + E= 89.1509236600259 Delta-E= -0.000001766097 Rises=F Damp=F + DIIS: error= 7.26D-05 at cycle 70 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.11D-05 + ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 1.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D+01 0.230D+01 0.335D+00 0.591D-02-0.227D+00 0.186D+00 + Coeff-Com: -0.881D-01 0.130D+00 0.136D+00-0.291D+00 0.667D+00-0.838D+00 + Coeff-Com: 0.947D+00-0.805D+00 0.160D+00 0.374D-01-0.223D-01-0.230D-01 + Coeff-Com: -0.429D-01 0.106D+01 + Coeff: -0.262D+01 0.230D+01 0.335D+00 0.591D-02-0.227D+00 0.186D+00 + Coeff: -0.881D-01 0.130D+00 0.136D+00-0.291D+00 0.667D+00-0.838D+00 + Coeff: 0.947D+00-0.805D+00 0.160D+00 0.374D-01-0.223D-01-0.230D-01 + Coeff: -0.429D-01 0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.13D-06 MaxDP=5.54D-04 DE=-1.77D-06 OVMax= 1.14D-03 + + Cycle 71 Pass 1 IDiag 3: + E= 89.1509211089733 Delta-E= -0.000002551053 Rises=F Damp=F + DIIS: error= 7.36D-05 at cycle 71 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.26D-05 + ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 8.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+01-0.110D+01-0.288D+00-0.505D-01 0.415D-01-0.159D+00 + Coeff-Com: 0.282D+00-0.437D-01-0.557D-01-0.201D+00 0.104D+00-0.153D+00 + Coeff-Com: 0.713D+00-0.584D+00 0.152D+00-0.224D-01 0.489D-01-0.833D-01 + Coeff-Com: -0.295D+00 0.132D+01 + Coeff: 0.138D+01-0.110D+01-0.288D+00-0.505D-01 0.415D-01-0.159D+00 + Coeff: 0.282D+00-0.437D-01-0.557D-01-0.201D+00 0.104D+00-0.153D+00 + Coeff: 0.713D+00-0.584D+00 0.152D+00-0.224D-01 0.489D-01-0.833D-01 + Coeff: -0.295D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=7.83D-04 DE=-2.55D-06 OVMax= 1.32D-03 + + Cycle 72 Pass 1 IDiag 3: + E= 89.1509189988346 Delta-E= -0.000002110139 Rises=F Damp=F + DIIS: error= 7.37D-05 at cycle 72 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.36D-05 + ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 6.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.862D+00 0.737D+00 0.134D+00-0.825D-01 0.700D-03 0.100D+00 + Coeff-Com: -0.649D-01 0.632D-01-0.569D-01-0.177D+00 0.487D+00-0.622D+00 + Coeff-Com: 0.832D+00-0.568D+00 0.897D-01 0.279D-02-0.160D-01 0.385D-03 + Coeff-Com: -0.438D+00 0.144D+01 + Coeff: -0.862D+00 0.737D+00 0.134D+00-0.825D-01 0.700D-03 0.100D+00 + Coeff: -0.649D-01 0.632D-01-0.569D-01-0.177D+00 0.487D+00-0.622D+00 + Coeff: 0.832D+00-0.568D+00 0.897D-01 0.279D-02-0.160D-01 0.385D-03 + Coeff: -0.438D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.75D-06 MaxDP=5.78D-04 DE=-2.11D-06 OVMax= 1.05D-03 + + Cycle 73 Pass 1 IDiag 3: + E= 89.1509162773864 Delta-E= -0.000002721448 Rises=F Damp=F + DIIS: error= 7.48D-05 at cycle 73 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.37D-05 + ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-07 BMatP= 6.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-01 0.986D-01-0.405D-01-0.186D-01 0.461D-01-0.901D-01 + Coeff-Com: 0.918D-01 0.151D-01-0.888D-01-0.160D+00 0.321D+00-0.424D+00 + Coeff-Com: 0.797D+00-0.575D+00 0.114D+00-0.288D-01 0.285D-01-0.205D-01 + Coeff-Com: 0.917D-01 0.912D+00 + Coeff: -0.680D-01 0.986D-01-0.405D-01-0.186D-01 0.461D-01-0.901D-01 + Coeff: 0.918D-01 0.151D-01-0.888D-01-0.160D+00 0.321D+00-0.424D+00 + Coeff: 0.797D+00-0.575D+00 0.114D+00-0.288D-01 0.285D-01-0.205D-01 + Coeff: 0.917D-01 0.912D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=2.58D-04 DE=-2.72D-06 OVMax= 4.12D-04 + + Cycle 74 Pass 1 IDiag 3: + E= 89.1509149489593 Delta-E= -0.000001328427 Rises=F Damp=F + DIIS: error= 7.57D-05 at cycle 74 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.48D-05 + ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 6.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D+00 0.209D+00 0.397D-02-0.230D-01 0.199D-01-0.379D-01 + Coeff-Com: 0.400D-01 0.334D-01-0.442D-01-0.120D+00 0.264D+00-0.420D+00 + Coeff-Com: 0.703D+00-0.496D+00 0.885D-01-0.110D-01 0.149D-01-0.141D-01 + Coeff-Com: 0.302D-01 0.973D+00 + Coeff: -0.212D+00 0.209D+00 0.397D-02-0.230D-01 0.199D-01-0.379D-01 + Coeff: 0.400D-01 0.334D-01-0.442D-01-0.120D+00 0.264D+00-0.420D+00 + Coeff: 0.703D+00-0.496D+00 0.885D-01-0.110D-01 0.149D-01-0.141D-01 + Coeff: 0.302D-01 0.973D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-06 MaxDP=2.98D-04 DE=-1.33D-06 OVMax= 4.85D-04 + + Cycle 75 Pass 1 IDiag 3: + E= 89.1509134209136 Delta-E= -0.000001528046 Rises=F Damp=F + DIIS: error= 7.68D-05 at cycle 75 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.57D-05 + ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.253D+00 0.153D-01-0.319D-01 0.129D-01-0.184D-01 + Coeff-Com: 0.267D-01 0.381D-01-0.312D-01-0.119D+00 0.273D+00-0.439D+00 + Coeff-Com: 0.695D+00-0.493D+00 0.869D-01-0.686D-03 0.103D-01-0.208D-01 + Coeff-Com: 0.160D+01-0.594D+00 + Coeff: -0.263D+00 0.253D+00 0.153D-01-0.319D-01 0.129D-01-0.184D-01 + Coeff: 0.267D-01 0.381D-01-0.312D-01-0.119D+00 0.273D+00-0.439D+00 + Coeff: 0.695D+00-0.493D+00 0.869D-01-0.686D-03 0.103D-01-0.208D-01 + Coeff: 0.160D+01-0.594D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.66D-04 DE=-1.53D-06 OVMax= 2.67D-04 + + Cycle 76 Pass 1 IDiag 1: + E= 89.1509141884444 Delta-E= 0.000000767531 Rises=F Damp=F + DIIS: error= 7.61D-05 at cycle 76 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.61D-05 + ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+00 0.173D+00-0.125D-01-0.787D-02 0.470D-02-0.375D-01 + Coeff-Com: 0.517D-01 0.246D-01 0.131D-01-0.980D-01 0.213D+00-0.351D+00 + Coeff-Com: 0.459D+00-0.352D+00 0.110D+00-0.304D-01 0.240D-01-0.144D-01 + Coeff-Com: -0.375D+00 0.138D+01 + Coeff: -0.170D+00 0.173D+00-0.125D-01-0.787D-02 0.470D-02-0.375D-01 + Coeff: 0.517D-01 0.246D-01 0.131D-01-0.980D-01 0.213D+00-0.351D+00 + Coeff: 0.459D+00-0.352D+00 0.110D+00-0.304D-01 0.240D-01-0.144D-01 + Coeff: -0.375D+00 0.138D+01 + RMSDP=3.65D-06 MaxDP=2.42D-04 DE= 7.68D-07 OVMax= 2.67D-04 + + Cycle 77 Pass 1 IDiag 3: + E= 89.1509129376636 Delta-E= -0.000001250781 Rises=F Damp=F + DIIS: error= 7.71D-05 at cycle 77 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.61D-05 + ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 5.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D+00 0.156D+00-0.185D-03-0.205D-01-0.984D-02 0.133D-03 + Coeff-Com: 0.294D-01 0.237D-01 0.317D-01-0.855D-01 0.262D+00-0.342D+00 + Coeff-Com: 0.276D+00-0.232D+00 0.923D-01-0.341D-01 0.234D-01-0.796D-02 + Coeff-Com: 0.233D+00 0.766D+00 + Coeff: -0.161D+00 0.156D+00-0.185D-03-0.205D-01-0.984D-02 0.133D-03 + Coeff: 0.294D-01 0.237D-01 0.317D-01-0.855D-01 0.262D+00-0.342D+00 + Coeff: 0.276D+00-0.232D+00 0.923D-01-0.341D-01 0.234D-01-0.796D-02 + Coeff: 0.233D+00 0.766D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=2.46D-04 DE=-1.25D-06 OVMax= 3.55D-04 + + Cycle 78 Pass 1 IDiag 3: + E= 89.1509117311398 Delta-E= -0.000001206524 Rises=F Damp=F + DIIS: error= 7.84D-05 at cycle 78 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.71D-05 + ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 5.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.241D+00 0.230D+00 0.642D-02-0.196D-01-0.291D-01 0.329D-01 + Coeff-Com: 0.539D-02 0.263D-01 0.799D-01-0.625D-01 0.175D+00-0.246D+00 + Coeff-Com: 0.990D-01-0.136D+00 0.111D+00-0.307D-01 0.296D-01-0.382D-01 + Coeff-Com: 0.353D+01-0.252D+01 + Coeff: -0.241D+00 0.230D+00 0.642D-02-0.196D-01-0.291D-01 0.329D-01 + Coeff: 0.539D-02 0.263D-01 0.799D-01-0.625D-01 0.175D+00-0.246D+00 + Coeff: 0.990D-01-0.136D+00 0.111D+00-0.307D-01 0.296D-01-0.382D-01 + Coeff: 0.353D+01-0.252D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.96D-06 MaxDP=5.41D-04 DE=-1.21D-06 OVMax= 7.73D-04 + + Cycle 79 Pass 1 IDiag 3: + E= 89.1509142051100 Delta-E= 0.000002473970 Rises=F Damp=F + DIIS: error= 7.55D-05 at cycle 79 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.55D-05 + ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 6.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-01 0.957D-01-0.107D-01-0.435D-02-0.299D-01 0.242D-01 + Coeff-Com: 0.939D-02 0.147D-01 0.736D-01-0.539D-01 0.171D+00-0.219D+00 + Coeff-Com: 0.945D-01-0.151D+00 0.116D+00-0.386D-01 0.327D-01-0.367D-01 + Coeff-Com: -0.851D+00 0.186D+01 + Coeff: -0.939D-01 0.957D-01-0.107D-01-0.435D-02-0.299D-01 0.242D-01 + Coeff: 0.939D-02 0.147D-01 0.736D-01-0.539D-01 0.171D+00-0.219D+00 + Coeff: 0.945D-01-0.151D+00 0.116D+00-0.386D-01 0.327D-01-0.367D-01 + Coeff: -0.851D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=1.36D-04 DE= 2.47D-06 OVMax= 2.00D-04 + + Cycle 80 Pass 1 IDiag 3: + E= 89.1509146434901 Delta-E= 0.000000438380 Rises=F Damp=F + DIIS: error= 7.47D-05 at cycle 80 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.47D-05 + ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 5.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-01-0.526D-01 0.127D-01-0.554D-01-0.127D-01 0.330D-01 + Coeff-Com: 0.221D-01 0.201D-01 0.124D-01-0.414D-01 0.338D+00-0.391D+00 + Coeff-Com: 0.192D+00-0.187D+00 0.568D-01-0.173D-01 0.184D-01 0.690D-02 + Coeff-Com: -0.345D+01 0.444D+01 + Coeff: 0.495D-01-0.526D-01 0.127D-01-0.554D-01-0.127D-01 0.330D-01 + Coeff: 0.221D-01 0.201D-01 0.124D-01-0.414D-01 0.338D+00-0.391D+00 + Coeff: 0.192D+00-0.187D+00 0.568D-01-0.173D-01 0.184D-01 0.690D-02 + Coeff: -0.345D+01 0.444D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.65D-06 MaxDP=2.89D-04 DE= 4.38D-07 OVMax= 6.05D-04 + + Cycle 81 Pass 1 IDiag 3: + E= 89.1509149262301 Delta-E= 0.000000282740 Rises=F Damp=F + DIIS: error= 7.27D-05 at cycle 81 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.27D-05 + ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 5.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D+00 0.649D+00 0.495D-01 0.429D-01-0.397D-01-0.102D-01 + Coeff-Com: 0.266D-01 0.106D-01-0.968D-02-0.308D-01 0.302D+00-0.284D+00 + Coeff-Com: 0.103D+00-0.133D+00 0.771D-01-0.461D-01 0.169D-01 0.163D-01 + Coeff-Com: -0.226D+01 0.325D+01 + Coeff: -0.730D+00 0.649D+00 0.495D-01 0.429D-01-0.397D-01-0.102D-01 + Coeff: 0.266D-01 0.106D-01-0.968D-02-0.308D-01 0.302D+00-0.284D+00 + Coeff: 0.103D+00-0.133D+00 0.771D-01-0.461D-01 0.169D-01 0.163D-01 + Coeff: -0.226D+01 0.325D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=6.08D-04 DE= 2.83D-07 OVMax= 1.49D-03 + + Cycle 82 Pass 1 IDiag 3: + E= 89.1509145712907 Delta-E= -0.000000354939 Rises=F Damp=F + DIIS: error= 7.03D-05 at cycle 82 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.03D-05 + ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 5.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.303D+00-0.275D+00-0.150D-01-0.583D-01-0.325D-01 0.737D-01 + Coeff-Com: 0.103D-02 0.143D-01-0.303D-01-0.352D-01 0.269D+00-0.279D+00 + Coeff-Com: 0.195D+00-0.179D+00 0.617D-01-0.504D-01 0.244D-01 0.237D-01 + Coeff-Com: -0.578D+00 0.157D+01 + Coeff: 0.303D+00-0.275D+00-0.150D-01-0.583D-01-0.325D-01 0.737D-01 + Coeff: 0.103D-02 0.143D-01-0.303D-01-0.352D-01 0.269D+00-0.279D+00 + Coeff: 0.195D+00-0.179D+00 0.617D-01-0.504D-01 0.244D-01 0.237D-01 + Coeff: -0.578D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.89D-06 MaxDP=3.59D-04 DE=-3.55D-07 OVMax= 7.38D-04 + + Cycle 83 Pass 1 IDiag 3: + E= 89.1509135283750 Delta-E= -0.000001042916 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 83 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.03D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.180D+00 0.320D-01 0.114D-01 0.933D-02-0.509D-01 + Coeff-Com: 0.299D-01 0.211D-01-0.701D-02-0.471D-01 0.307D+00-0.335D+00 + Coeff-Com: 0.155D+00-0.113D+00 0.163D-01-0.286D-01 0.243D-01 0.238D-01 + Coeff-Com: -0.140D+00 0.113D+01 + Coeff: -0.217D+00 0.180D+00 0.320D-01 0.114D-01 0.933D-02-0.509D-01 + Coeff: 0.299D-01 0.211D-01-0.701D-02-0.471D-01 0.307D+00-0.335D+00 + Coeff: 0.155D+00-0.113D+00 0.163D-01-0.286D-01 0.243D-01 0.238D-01 + Coeff: -0.140D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=2.59D-04 DE=-1.04D-06 OVMax= 3.69D-04 + + Cycle 84 Pass 1 IDiag 3: + E= 89.1509123586902 Delta-E= -0.000001169685 Rises=F Damp=F + DIIS: error= 7.21D-05 at cycle 84 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.05D-05 + ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 4.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+00 0.214D+00 0.226D-01 0.369D-01 0.325D-02-0.649D-01 + Coeff-Com: 0.470D-01 0.451D-02-0.697D-02-0.212D-01 0.341D+00-0.339D+00 + Coeff-Com: 0.866D-01-0.103D+00 0.212D-01-0.233D-01 0.310D-01 0.123D-01 + Coeff-Com: 0.253D+01-0.154D+01 + Coeff: -0.256D+00 0.214D+00 0.226D-01 0.369D-01 0.325D-02-0.649D-01 + Coeff: 0.470D-01 0.451D-02-0.697D-02-0.212D-01 0.341D+00-0.339D+00 + Coeff: 0.866D-01-0.103D+00 0.212D-01-0.233D-01 0.310D-01 0.123D-01 + Coeff: 0.253D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.65D-06 MaxDP=4.33D-04 DE=-1.17D-06 OVMax= 6.13D-04 + + Cycle 85 Pass 1 IDiag 3: + E= 89.1509141929810 Delta-E= 0.000001834291 Rises=F Damp=F + DIIS: error= 6.96D-05 at cycle 85 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.96D-05 + ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 5.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+00 0.210D+00 0.512D-01 0.195D-01-0.113D-01-0.739D-02 + Coeff-Com: -0.306D-01 0.270D-01 0.910D-02-0.156D-02 0.214D+00-0.250D+00 + Coeff-Com: 0.978D-01-0.109D+00 0.469D-01-0.309D-01 0.214D-01 0.667D-02 + Coeff-Com: -0.908D+00 0.190D+01 + Coeff: -0.256D+00 0.210D+00 0.512D-01 0.195D-01-0.113D-01-0.739D-02 + Coeff: -0.306D-01 0.270D-01 0.910D-02-0.156D-02 0.214D+00-0.250D+00 + Coeff: 0.978D-01-0.109D+00 0.469D-01-0.309D-01 0.214D-01 0.667D-02 + Coeff: -0.908D+00 0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=1.24D-04 DE= 1.83D-06 OVMax= 1.68D-04 + + Cycle 86 Pass 1 IDiag 3: + E= 89.1509147111801 Delta-E= 0.000000518199 Rises=F Damp=F + DIIS: error= 6.92D-05 at cycle 86 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.92D-05 + ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 4.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.139D+00-0.320D-01 0.258D-01-0.193D-01-0.263D-01 + Coeff-Com: 0.416D-01 0.898D-02 0.154D-01-0.125D-01 0.208D+00-0.265D+00 + Coeff-Com: 0.114D+00-0.118D+00 0.330D-01-0.244D-01 0.296D-01 0.147D-01 + Coeff-Com: -0.767D+00 0.176D+01 + Coeff: 0.154D+00-0.139D+00-0.320D-01 0.258D-01-0.193D-01-0.263D-01 + Coeff: 0.416D-01 0.898D-02 0.154D-01-0.125D-01 0.208D+00-0.265D+00 + Coeff: 0.114D+00-0.118D+00 0.330D-01-0.244D-01 0.296D-01 0.147D-01 + Coeff: -0.767D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=1.37D-04 DE= 5.18D-07 OVMax= 2.30D-04 + + Cycle 87 Pass 1 IDiag 3: + E= 89.1509141186471 Delta-E= -0.000000592533 Rises=F Damp=F + DIIS: error= 7.03D-05 at cycle 87 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.92D-05 + ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 4.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D+00-0.365D+00-0.684D-01 0.364D-01-0.148D-01-0.465D-01 + Coeff-Com: 0.596D-01-0.101D-01-0.215D-02 0.776D-02 0.178D+00-0.195D+00 + Coeff-Com: 0.611D-01-0.106D+00 0.261D-01-0.228D-01 0.410D-01 0.977D-02 + Coeff-Com: 0.299D+01-0.200D+01 + Coeff: 0.417D+00-0.365D+00-0.684D-01 0.364D-01-0.148D-01-0.465D-01 + Coeff: 0.596D-01-0.101D-01-0.215D-02 0.776D-02 0.178D+00-0.195D+00 + Coeff: 0.611D-01-0.106D+00 0.261D-01-0.228D-01 0.410D-01 0.977D-02 + Coeff: 0.299D+01-0.200D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=2.07D-04 DE=-5.93D-07 OVMax= 3.25D-04 + + Cycle 88 Pass 1 IDiag 3: + E= 89.1509148732011 Delta-E= 0.000000754554 Rises=F Damp=F + DIIS: error= 6.88D-05 at cycle 88 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.88D-05 + ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 4.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D+00 0.455D+00 0.945D-01 0.239D-01-0.351D-01 0.341D-01 + Coeff-Com: -0.560D-01 0.311D-01 0.115D-01 0.146D-01 0.266D+00-0.324D+00 + Coeff-Com: 0.137D+00-0.153D+00 0.332D-01-0.243D-02 0.811D-02 0.222D-01 + Coeff-Com: -0.148D+01 0.247D+01 + Coeff: -0.551D+00 0.455D+00 0.945D-01 0.239D-01-0.351D-01 0.341D-01 + Coeff: -0.560D-01 0.311D-01 0.115D-01 0.146D-01 0.266D+00-0.324D+00 + Coeff: 0.137D+00-0.153D+00 0.332D-01-0.243D-02 0.811D-02 0.222D-01 + Coeff: -0.148D+01 0.247D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.50D-04 DE= 7.55D-07 OVMax= 2.70D-04 + + Cycle 89 Pass 1 IDiag 3: + E= 89.1509149122840 Delta-E= 0.000000039083 Rises=F Damp=F + DIIS: error= 6.83D-05 at cycle 89 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.83D-05 + ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 4.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D+00-0.383D+00-0.769D-01 0.283D-01-0.223D-02-0.778D-01 + Coeff-Com: 0.870D-01-0.116D-01 0.166D-01-0.265D-01 0.162D+00-0.180D+00 + Coeff-Com: 0.622D-01-0.721D-01 0.205D-01-0.367D-01 0.384D-01 0.170D-01 + Coeff-Com: -0.103D+01 0.202D+01 + Coeff: 0.447D+00-0.383D+00-0.769D-01 0.283D-01-0.223D-02-0.778D-01 + Coeff: 0.870D-01-0.116D-01 0.166D-01-0.265D-01 0.162D+00-0.180D+00 + Coeff: 0.622D-01-0.721D-01 0.205D-01-0.367D-01 0.384D-01 0.170D-01 + Coeff: -0.103D+01 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=1.87D-04 DE= 3.91D-08 OVMax= 2.34D-04 + + Cycle 90 Pass 1 IDiag 3: + E= 89.1509140802500 Delta-E= -0.000000832034 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 90 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.83D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 4.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D+00-0.278D+00-0.692D-01 0.506D-01-0.118D-01-0.813D-01 + Coeff-Com: 0.795D-01-0.156D-01 0.107D-01 0.166D-02 0.147D+00-0.167D+00 + Coeff-Com: 0.640D-01-0.105D+00 0.408D-01-0.322D-01 0.390D-01 0.558D-02 + Coeff-Com: 0.211D+01-0.112D+01 + Coeff: 0.330D+00-0.278D+00-0.692D-01 0.506D-01-0.118D-01-0.813D-01 + Coeff: 0.795D-01-0.156D-01 0.107D-01 0.166D-02 0.147D+00-0.167D+00 + Coeff: 0.640D-01-0.105D+00 0.408D-01-0.322D-01 0.390D-01 0.558D-02 + Coeff: 0.211D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=2.34D-04 DE=-8.32D-07 OVMax= 2.55D-04 + + Cycle 91 Pass 1 IDiag 3: + E= 89.1509148672549 Delta-E= 0.000000787005 Rises=F Damp=F + DIIS: error= 6.89D-05 at cycle 91 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.89D-05 + ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D+00 0.110D+00 0.345D-01 0.117D-01-0.169D-01 0.157D-02 + Coeff-Com: -0.136D-01 0.236D-01 0.233D-01-0.656D-02 0.193D+00-0.255D+00 + Coeff-Com: 0.101D+00-0.899D-01 0.217D-01-0.178D-01 0.174D-01 0.164D-01 + Coeff-Com: -0.699D+00 0.169D+01 + Coeff: -0.144D+00 0.110D+00 0.345D-01 0.117D-01-0.169D-01 0.157D-02 + Coeff: -0.136D-01 0.236D-01 0.233D-01-0.656D-02 0.193D+00-0.255D+00 + Coeff: 0.101D+00-0.899D-01 0.217D-01-0.178D-01 0.174D-01 0.164D-01 + Coeff: -0.699D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.71D-04 DE= 7.87D-07 OVMax= 2.52D-04 + + Cycle 92 Pass 1 IDiag 3: + E= 89.1509143875464 Delta-E= -0.000000479708 Rises=F Damp=F + DIIS: error= 7.00D-05 at cycle 92 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.89D-05 + ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 4.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D+00 0.456D+00 0.135D+00-0.261D-01-0.397D-01 0.103D+00 + Coeff-Com: -0.104D+00 0.505D-01 0.239D-01 0.532D-02 0.239D+00-0.305D+00 + Coeff-Com: 0.974D-01-0.760D-01-0.162D-01 0.211D-01-0.147D-01 0.348D-01 + Coeff-Com: 0.389D+01-0.290D+01 + Coeff: -0.572D+00 0.456D+00 0.135D+00-0.261D-01-0.397D-01 0.103D+00 + Coeff: -0.104D+00 0.505D-01 0.239D-01 0.532D-02 0.239D+00-0.305D+00 + Coeff: 0.974D-01-0.760D-01-0.162D-01 0.211D-01-0.147D-01 0.348D-01 + Coeff: 0.389D+01-0.290D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.53D-06 MaxDP=4.19D-04 DE=-4.80D-07 OVMax= 6.32D-04 + + Cycle 93 Pass 1 IDiag 3: + E= 89.1509152462322 Delta-E= 0.000000858686 Rises=F Damp=F + DIIS: error= 6.70D-05 at cycle 93 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.70D-05 + ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00-0.108D+00-0.325D-01 0.356D-01-0.134D-01-0.517D-01 + Coeff-Com: 0.581D-01-0.101D-01 0.122D-01-0.233D-01 0.217D+00-0.195D+00 + Coeff-Com: 0.744D-01-0.136D+00 0.441D-01-0.195D-01 0.271D-01 0.974D-02 + Coeff-Com: -0.752D+00 0.174D+01 + Coeff: 0.120D+00-0.108D+00-0.325D-01 0.356D-01-0.134D-01-0.517D-01 + Coeff: 0.581D-01-0.101D-01 0.122D-01-0.233D-01 0.217D+00-0.195D+00 + Coeff: 0.744D-01-0.136D+00 0.441D-01-0.195D-01 0.271D-01 0.974D-02 + Coeff: -0.752D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-06 MaxDP=2.73D-04 DE= 8.59D-07 OVMax= 3.85D-04 + + Cycle 94 Pass 1 IDiag 3: + E= 89.1509149674412 Delta-E= -0.000000278791 Rises=F Damp=F + DIIS: error= 6.67D-05 at cycle 94 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.67D-05 + ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 4.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+00 0.139D+00 0.634D-01-0.317D-01-0.345D-01 0.698D-01 + Coeff-Com: -0.416D-01 0.466D-01 0.115D-01-0.389D-01 0.259D+00-0.303D+00 + Coeff-Com: 0.894D-01-0.414D-01-0.227D-01-0.611D-04 0.522D-02 0.325D-01 + Coeff-Com: -0.545D+00 0.153D+01 + Coeff: -0.191D+00 0.139D+00 0.634D-01-0.317D-01-0.345D-01 0.698D-01 + Coeff: -0.416D-01 0.466D-01 0.115D-01-0.389D-01 0.259D+00-0.303D+00 + Coeff: 0.894D-01-0.414D-01-0.227D-01-0.611D-04 0.522D-02 0.325D-01 + Coeff: -0.545D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=3.13D-04 DE=-2.79D-07 OVMax= 2.82D-04 + + Cycle 95 Pass 1 IDiag 3: + E= 89.1509138998072 Delta-E= -0.000001067634 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 95 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.67D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00 0.667D-01 0.606D-01-0.334D-01-0.371D-01 0.800D-01 + Coeff-Com: -0.516D-01 0.404D-01 0.143D-01-0.198D-01 0.250D+00-0.292D+00 + Coeff-Com: 0.736D-01-0.470D-01-0.195D-01 0.588D-02 0.400D-02 0.275D-01 + Coeff-Com: 0.176D+01-0.773D+00 + Coeff: -0.113D+00 0.667D-01 0.606D-01-0.334D-01-0.371D-01 0.800D-01 + Coeff: -0.516D-01 0.404D-01 0.143D-01-0.198D-01 0.250D+00-0.292D+00 + Coeff: 0.736D-01-0.470D-01-0.195D-01 0.588D-02 0.400D-02 0.275D-01 + Coeff: 0.176D+01-0.773D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=3.87D-04 DE=-1.07D-06 OVMax= 3.73D-04 + + Cycle 96 Pass 1 IDiag 3: + E= 89.1509148258219 Delta-E= 0.000000926015 Rises=F Damp=F + DIIS: error= 6.72D-05 at cycle 96 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.72D-05 + ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D+00 0.117D+00 0.112D-01 0.327D-01-0.231D-01-0.261D-01 + Coeff-Com: 0.278D-01 0.123D-01 0.108D-01-0.162D-01 0.200D+00-0.227D+00 + Coeff-Com: 0.882D-01-0.990D-01 0.299D-01-0.256D-01 0.238D-01 0.175D-01 + Coeff-Com: -0.596D+00 0.159D+01 + Coeff: -0.143D+00 0.117D+00 0.112D-01 0.327D-01-0.231D-01-0.261D-01 + Coeff: 0.278D-01 0.123D-01 0.108D-01-0.162D-01 0.200D+00-0.227D+00 + Coeff: 0.882D-01-0.990D-01 0.299D-01-0.256D-01 0.238D-01 0.175D-01 + Coeff: -0.596D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.50D-06 MaxDP=1.83D-04 DE= 9.26D-07 OVMax= 2.60D-04 + + Cycle 97 Pass 1 IDiag 3: + E= 89.1509144241691 Delta-E= -0.000000401653 Rises=F Damp=F + DIIS: error= 6.85D-05 at cycle 97 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.72D-05 + ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.234D+00-0.913D-02 0.740D-01-0.240D-01-0.781D-01 + Coeff-Com: 0.798D-01-0.113D-01 0.186D-02-0.174D-01 0.193D+00-0.165D+00 + Coeff-Com: 0.655D-01-0.138D+00 0.566D-01-0.295D-01 0.322D-01 0.952D-02 + Coeff-Com: 0.313D+01-0.214D+01 + Coeff: -0.263D+00 0.234D+00-0.913D-02 0.740D-01-0.240D-01-0.781D-01 + Coeff: 0.798D-01-0.113D-01 0.186D-02-0.174D-01 0.193D+00-0.165D+00 + Coeff: 0.655D-01-0.138D+00 0.566D-01-0.295D-01 0.322D-01 0.952D-02 + Coeff: 0.313D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.22D-06 MaxDP=3.76D-04 DE=-4.02D-07 OVMax= 5.21D-04 + + Cycle 98 Pass 1 IDiag 3: + E= 89.1509147446550 Delta-E= 0.000000320486 Rises=F Damp=F + DIIS: error= 6.64D-05 at cycle 98 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.64D-05 + ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 4.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.403D-01 0.321D-01-0.367D-01-0.377D-01 0.720D-01 + Coeff-Com: -0.313D-01 0.415D-01 0.109D-01-0.471D-01 0.248D+00-0.266D+00 + Coeff-Com: 0.974D-01-0.768D-01-0.131D-01 0.143D-01-0.932D-04 0.253D-01 + Coeff-Com: -0.671D+00 0.166D+01 + Coeff: 0.193D-01-0.403D-01 0.321D-01-0.367D-01-0.377D-01 0.720D-01 + Coeff: -0.313D-01 0.415D-01 0.109D-01-0.471D-01 0.248D+00-0.266D+00 + Coeff: 0.974D-01-0.768D-01-0.131D-01 0.143D-01-0.932D-04 0.253D-01 + Coeff: -0.671D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.01D-06 MaxDP=4.11D-04 DE= 3.20D-07 OVMax= 3.98D-04 + + Cycle 99 Pass 1 IDiag 3: + E= 89.1509140764492 Delta-E= -0.000000668206 Rises=F Damp=F + DIIS: error= 6.62D-05 at cycle 99 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.62D-05 + ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.691D-01 0.474D-01 0.176D-01-0.138D-02-0.209D-01 0.520D-02 + Coeff-Com: 0.116D-01 0.255D-01 0.119D-01-0.460D-01 0.236D+00-0.255D+00 + Coeff-Com: 0.922D-01-0.770D-01 0.447D-02-0.820D-02 0.143D-01 0.212D-01 + Coeff-Com: 0.429D+00 0.560D+00 + Coeff: -0.691D-01 0.474D-01 0.176D-01-0.138D-02-0.209D-01 0.520D-02 + Coeff: 0.116D-01 0.255D-01 0.119D-01-0.460D-01 0.236D+00-0.255D+00 + Coeff: 0.922D-01-0.770D-01 0.447D-02-0.820D-02 0.143D-01 0.212D-01 + Coeff: 0.429D+00 0.560D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=2.30D-04 DE=-6.68D-07 OVMax= 3.28D-04 + + Cycle 100 Pass 1 IDiag 3: + E= 89.1509134482430 Delta-E= -0.000000628206 Rises=F Damp=F + DIIS: error= 6.76D-05 at cycle 100 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.62D-05 + ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.161D+00 0.511D-02 0.338D-01-0.184D-01-0.440D-01 + Coeff-Com: 0.598D-01 0.640D-03 0.831D-02-0.326D-01 0.199D+00-0.179D+00 + Coeff-Com: 0.595D-01-0.103D+00 0.184D-01-0.630D-02 0.223D-01 0.129D-01 + Coeff-Com: 0.291D+01-0.191D+01 + Coeff: -0.189D+00 0.161D+00 0.511D-02 0.338D-01-0.184D-01-0.440D-01 + Coeff: 0.598D-01 0.640D-03 0.831D-02-0.326D-01 0.199D+00-0.179D+00 + Coeff: 0.595D-01-0.103D+00 0.184D-01-0.630D-02 0.223D-01 0.129D-01 + Coeff: 0.291D+01-0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=4.57D-04 DE=-6.28D-07 OVMax= 6.19D-04 + + Cycle 101 Pass 1 IDiag 3: + E= 89.1509143601115 Delta-E= 0.000000911868 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 101 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 4.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D+00 0.825D-01 0.388D-01-0.197D-01-0.317D-01 0.411D-01 + Coeff-Com: -0.135D-01 0.335D-01 0.176D-01-0.553D-01 0.248D+00-0.247D+00 + Coeff-Com: 0.927D-01-0.974D-01 0.394D-02 0.989D-02 0.372D-02 0.194D-01 + Coeff-Com: -0.359D+00 0.135D+01 + Coeff: -0.116D+00 0.825D-01 0.388D-01-0.197D-01-0.317D-01 0.411D-01 + Coeff: -0.135D-01 0.335D-01 0.176D-01-0.553D-01 0.248D+00-0.247D+00 + Coeff: 0.927D-01-0.974D-01 0.394D-02 0.989D-02 0.372D-02 0.194D-01 + Coeff: -0.359D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.43D-04 DE= 9.12D-07 OVMax= 2.23D-04 + + Cycle 102 Pass 1 IDiag 3: + E= 89.1509137810654 Delta-E= -0.000000579046 Rises=F Damp=F + DIIS: error= 6.54D-05 at cycle 102 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.51D-05 + ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 4.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.521D-01 0.336D-01 0.117D-01 0.799D-02-0.165D-01-0.133D-01 + Coeff-Com: 0.210D-01 0.241D-01 0.205D-01-0.460D-01 0.233D+00-0.252D+00 + Coeff-Com: 0.614D-01-0.484D-01-0.203D-02-0.131D-01 0.181D-01 0.219D-01 + Coeff-Com: 0.107D+00 0.882D+00 + Coeff: -0.521D-01 0.336D-01 0.117D-01 0.799D-02-0.165D-01-0.133D-01 + Coeff: 0.210D-01 0.241D-01 0.205D-01-0.460D-01 0.233D+00-0.252D+00 + Coeff: 0.614D-01-0.484D-01-0.203D-02-0.131D-01 0.181D-01 0.219D-01 + Coeff: 0.107D+00 0.882D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=2.21D-04 DE=-5.79D-07 OVMax= 3.23D-04 + + Cycle 103 Pass 1 IDiag 3: + E= 89.1509129536489 Delta-E= -0.000000827416 Rises=F Damp=F + DIIS: error= 6.68D-05 at cycle 103 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.54D-05 + ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-01-0.546D-01-0.161D-01 0.497D-01-0.227D-01-0.508D-01 + Coeff-Com: 0.511D-01 0.658D-02 0.175D-01-0.212D-01 0.212D+00-0.192D+00 + Coeff-Com: -0.884D-02-0.459D-01-0.184D-02-0.593D-02 0.244D-01 0.162D-01 + Coeff-Com: 0.366D+01-0.267D+01 + Coeff: 0.501D-01-0.546D-01-0.161D-01 0.497D-01-0.227D-01-0.508D-01 + Coeff: 0.511D-01 0.658D-02 0.175D-01-0.212D-01 0.212D+00-0.192D+00 + Coeff: -0.884D-02-0.459D-01-0.184D-02-0.593D-02 0.244D-01 0.162D-01 + Coeff: 0.366D+01-0.267D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.80D-06 MaxDP=6.14D-04 DE=-8.27D-07 OVMax= 8.61D-04 + + Cycle 104 Pass 1 IDiag 3: + E= 89.1509150783349 Delta-E= 0.000002124686 Rises=F Damp=F + DIIS: error= 6.36D-05 at cycle 104 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.36D-05 + ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 4.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D+00 0.203D+00 0.399D-01 0.147D-01-0.243D-01 0.981D-02 + Coeff-Com: -0.136D-01 0.318D-01 0.294D-01-0.171D-01 0.224D+00-0.240D+00 + Coeff-Com: 0.399D-01-0.737D-01 0.124D-01 0.528D-02 0.562D-02 0.136D-01 + Coeff-Com: -0.445D+00 0.144D+01 + Coeff: -0.253D+00 0.203D+00 0.399D-01 0.147D-01-0.243D-01 0.981D-02 + Coeff: -0.136D-01 0.318D-01 0.294D-01-0.171D-01 0.224D+00-0.240D+00 + Coeff: 0.399D-01-0.737D-01 0.124D-01 0.528D-02 0.562D-02 0.136D-01 + Coeff: -0.445D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=8.41D-05 DE= 2.12D-06 OVMax= 1.65D-04 + + Cycle 105 Pass 1 IDiag 3: + E= 89.1509150953661 Delta-E= 0.000000017031 Rises=F Damp=F + DIIS: error= 6.35D-05 at cycle 105 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.35D-05 + ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 4.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+00-0.120D+00-0.132D-01-0.447D-02-0.313D-01 0.897D-02 + Coeff-Com: 0.368D-01 0.792D-02 0.268D-01-0.320D-01 0.212D+00-0.225D+00 + Coeff-Com: 0.402D-02 0.564D-02-0.276D-01-0.103D-01 0.212D-01 0.247D-01 + Coeff-Com: -0.386D+00 0.137D+01 + Coeff: 0.126D+00-0.120D+00-0.132D-01-0.447D-02-0.313D-01 0.897D-02 + Coeff: 0.368D-01 0.792D-02 0.268D-01-0.320D-01 0.212D+00-0.225D+00 + Coeff: 0.402D-02 0.564D-02-0.276D-01-0.103D-01 0.212D-01 0.247D-01 + Coeff: -0.386D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=2.03D-04 DE= 1.70D-08 OVMax= 3.42D-04 + + Cycle 106 Pass 1 IDiag 1: + E= 89.1509142659934 Delta-E= -0.000000829373 Rises=F Damp=F + DIIS: error= 6.47D-05 at cycle 106 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.35D-05 + ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 4.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D+00-0.418D+00-0.615D-01 0.524D-02-0.257D-01-0.159D-01 + Coeff-Com: 0.629D-01-0.511D-02 0.158D-01-0.780D-02 0.175D+00-0.154D+00 + Coeff-Com: -0.655D-01 0.225D-01-0.415D-01 0.302D-02 0.251D-01 0.207D-01 + Coeff-Com: 0.303D+01-0.204D+01 + Coeff: 0.472D+00-0.418D+00-0.615D-01 0.524D-02-0.257D-01-0.159D-01 + Coeff: 0.629D-01-0.511D-02 0.158D-01-0.780D-02 0.175D+00-0.154D+00 + Coeff: -0.655D-01 0.225D-01-0.415D-01 0.302D-02 0.251D-01 0.207D-01 + Coeff: 0.303D+01-0.204D+01 + RMSDP=6.07D-06 MaxDP=4.44D-04 DE=-8.29D-07 OVMax= 3.42D-04 + + Cycle 107 Pass 1 IDiag 3: + E= 89.1509159350162 Delta-E= 0.000001669023 Rises=F Damp=F + DIIS: error= 6.26D-05 at cycle 107 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.26D-05 + ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 4.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D+00 0.482D+00 0.137D+00-0.355D-01-0.780D-01 0.144D+00 + Coeff-Com: -0.923D-01 0.418D-01 0.329D-01-0.258D-01 0.392D+00-0.375D+00 + Coeff-Com: 0.651D-01-0.938D-01-0.315D-01 0.114D-01-0.234D-02 0.541D-01 + Coeff-Com: -0.232D+01 0.331D+01 + Coeff: -0.608D+00 0.482D+00 0.137D+00-0.355D-01-0.780D-01 0.144D+00 + Coeff: -0.923D-01 0.418D-01 0.329D-01-0.258D-01 0.392D+00-0.375D+00 + Coeff: 0.651D-01-0.938D-01-0.315D-01 0.114D-01-0.234D-02 0.541D-01 + Coeff: -0.232D+01 0.331D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=8.25D-04 DE= 1.67D-06 OVMax= 1.25D-03 + + Cycle 108 Pass 1 IDiag 3: + E= 89.1509189560720 Delta-E= 0.000003021056 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 108 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D+00 0.107D+00 0.750D-02 0.275D-01-0.291D-01-0.104D-01 + Coeff-Com: 0.234D-01 0.109D-01 0.361D-01-0.198D-01 0.264D+00-0.241D+00 + Coeff-Com: -0.352D-01-0.108D-01-0.130D-01 0.237D-02 0.120D-01 0.145D-01 + Coeff-Com: 0.196D+00 0.794D+00 + Coeff: -0.137D+00 0.107D+00 0.750D-02 0.275D-01-0.291D-01-0.104D-01 + Coeff: 0.234D-01 0.109D-01 0.361D-01-0.198D-01 0.264D+00-0.241D+00 + Coeff: -0.352D-01-0.108D-01-0.130D-01 0.237D-02 0.120D-01 0.145D-01 + Coeff: 0.196D+00 0.794D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-06 MaxDP=4.04D-04 DE= 3.02D-06 OVMax= 6.08D-04 + + Cycle 109 Pass 1 IDiag 3: + E= 89.1509175159272 Delta-E= -0.000001440145 Rises=F Damp=F + DIIS: error= 6.08D-05 at cycle 109 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.91D-05 + ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.638D-01 0.412D-01 0.550D-02 0.194D-01-0.281D-01-0.111D-02 + Coeff-Com: 0.157D-01 0.126D-01 0.354D-01-0.214D-01 0.258D+00-0.241D+00 + Coeff-Com: -0.375D-01 0.182D-02-0.166D-01 0.298D-02 0.113D-01 0.148D-01 + Coeff-Com: 0.499D+00 0.492D+00 + Coeff: -0.638D-01 0.412D-01 0.550D-02 0.194D-01-0.281D-01-0.111D-02 + Coeff: 0.157D-01 0.126D-01 0.354D-01-0.214D-01 0.258D+00-0.241D+00 + Coeff: -0.375D-01 0.182D-02-0.166D-01 0.298D-02 0.113D-01 0.148D-01 + Coeff: 0.499D+00 0.492D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.28D-07 MaxDP=3.17D-05 DE=-1.44D-06 OVMax= 5.13D-05 + + Cycle 110 Pass 1 IDiag 3: + E= 89.1509173947816 Delta-E= -0.000000121146 Rises=F Damp=F + DIIS: error= 6.12D-05 at cycle 110 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.08D-05 + ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.654D-02-0.116D-01 0.158D-01-0.104D-01-0.286D-01 0.241D-01 + Coeff-Com: 0.927D-02 0.167D-01 0.237D-01-0.305D-01 0.215D+00-0.219D+00 + Coeff-Com: 0.164D-01-0.218D-01-0.147D-01-0.181D-02 0.140D-01 0.205D-01 + Coeff-Com: -0.597D-01 0.105D+01 + Coeff: -0.654D-02-0.116D-01 0.158D-01-0.104D-01-0.286D-01 0.241D-01 + Coeff: 0.927D-02 0.167D-01 0.237D-01-0.305D-01 0.215D+00-0.219D+00 + Coeff: 0.164D-01-0.218D-01-0.147D-01-0.181D-02 0.140D-01 0.205D-01 + Coeff: -0.597D-01 0.105D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-06 MaxDP=2.25D-04 DE=-1.21D-07 OVMax= 3.39D-04 + + Cycle 111 Pass 1 IDiag 3: + E= 89.1509165600382 Delta-E= -0.000000834743 Rises=F Damp=F + DIIS: error= 6.23D-05 at cycle 111 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.12D-05 + ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.125D+00 0.128D-01-0.725D-02-0.415D-01 0.286D-01 + Coeff-Com: 0.167D-01 0.767D-02 0.271D-01-0.158D-01 0.212D+00-0.201D+00 + Coeff-Com: -0.238D-01-0.163D-01-0.245D-01 0.838D-02 0.132D-01 0.224D-01 + Coeff-Com: 0.313D+01-0.214D+01 + Coeff: 0.114D+00-0.125D+00 0.128D-01-0.725D-02-0.415D-01 0.286D-01 + Coeff: 0.167D-01 0.767D-02 0.271D-01-0.158D-01 0.212D+00-0.201D+00 + Coeff: -0.238D-01-0.163D-01-0.245D-01 0.838D-02 0.132D-01 0.224D-01 + Coeff: 0.313D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.83D-06 MaxDP=5.15D-04 DE=-8.35D-07 OVMax= 7.83D-04 + + Cycle 112 Pass 1 IDiag 3: + E= 89.1509183624239 Delta-E= 0.000001802386 Rises=F Damp=F + DIIS: error= 5.99D-05 at cycle 112 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.99D-05 + ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 3.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D+00 0.185D+00 0.360D-01 0.984D-02-0.304D-01 0.138D-01 + Coeff-Com: 0.219D-02 0.170D-01 0.281D-01-0.969D-02 0.201D+00-0.192D+00 + Coeff-Com: -0.315D-02-0.495D-01 0.381D-02 0.555D-02 0.909D-02 0.137D-01 + Coeff-Com: -0.438D+00 0.143D+01 + Coeff: -0.230D+00 0.185D+00 0.360D-01 0.984D-02-0.304D-01 0.138D-01 + Coeff: 0.219D-02 0.170D-01 0.281D-01-0.969D-02 0.201D+00-0.192D+00 + Coeff: -0.315D-02-0.495D-01 0.381D-02 0.555D-02 0.909D-02 0.137D-01 + Coeff: -0.438D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.87D-07 MaxDP=3.88D-05 DE= 1.80D-06 OVMax= 7.03D-05 + + Cycle 113 Pass 1 IDiag 3: + E= 89.1509183091957 Delta-E= -0.000000053228 Rises=F Damp=F + DIIS: error= 6.01D-05 at cycle 113 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.99D-05 + ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 3.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D+00-0.127D+00-0.355D-02-0.534D-02-0.287D-01 0.145D-01 + Coeff-Com: 0.216D-01 0.107D-01 0.198D-01-0.280D-01 0.207D+00-0.206D+00 + Coeff-Com: -0.143D-01 0.135D-01-0.277D-01 0.363D-03 0.157D-01 0.206D-01 + Coeff-Com: -0.337D+00 0.133D+01 + Coeff: 0.127D+00-0.127D+00-0.355D-02-0.534D-02-0.287D-01 0.145D-01 + Coeff: 0.216D-01 0.107D-01 0.198D-01-0.280D-01 0.207D+00-0.206D+00 + Coeff: -0.143D-01 0.135D-01-0.277D-01 0.363D-03 0.157D-01 0.206D-01 + Coeff: -0.337D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=2.22D-04 DE=-5.32D-08 OVMax= 3.28D-04 + + Cycle 114 Pass 1 IDiag 3: + E= 89.1509174976300 Delta-E= -0.000000811566 Rises=F Damp=F + DIIS: error= 6.11D-05 at cycle 114 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.01D-05 + ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 3.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D+00-0.296D+00-0.212D-01 0.597D-03-0.428D-01 0.136D-01 + Coeff-Com: 0.378D-01-0.893D-03 0.197D-01-0.118D-01 0.197D+00-0.176D+00 + Coeff-Com: -0.489D-01 0.889D-02-0.325D-01 0.913D-02 0.166D-01 0.207D-01 + Coeff-Com: 0.271D+01-0.172D+01 + Coeff: 0.315D+00-0.296D+00-0.212D-01 0.597D-03-0.428D-01 0.136D-01 + Coeff: 0.378D-01-0.893D-03 0.197D-01-0.118D-01 0.197D+00-0.176D+00 + Coeff: -0.489D-01 0.889D-02-0.325D-01 0.913D-02 0.166D-01 0.207D-01 + Coeff: 0.271D+01-0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=4.08D-04 DE=-8.12D-07 OVMax= 6.14D-04 + + Cycle 115 Pass 1 IDiag 3: + E= 89.1509189239505 Delta-E= 0.000001426321 Rises=F Damp=F + DIIS: error= 5.94D-05 at cycle 115 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 3.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.210D+00 0.442D-01 0.123D-01-0.330D-01 0.188D-01 + Coeff-Com: -0.358D-02 0.164D-01 0.279D-01-0.103D-01 0.205D+00-0.197D+00 + Coeff-Com: -0.305D-01-0.808D-02-0.117D-01 0.848D-02 0.625D-02 0.179D-01 + Coeff-Com: -0.554D+00 0.154D+01 + Coeff: -0.263D+00 0.210D+00 0.442D-01 0.123D-01-0.330D-01 0.188D-01 + Coeff: -0.358D-02 0.164D-01 0.279D-01-0.103D-01 0.205D+00-0.197D+00 + Coeff: -0.305D-01-0.808D-02-0.117D-01 0.848D-02 0.625D-02 0.179D-01 + Coeff: -0.554D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.46D-05 DE= 1.43D-06 OVMax= 7.45D-05 + + Cycle 116 Pass 1 IDiag 3: + E= 89.1509188896171 Delta-E= -0.000000034333 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 116 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.94D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D+00-0.172D+00-0.110D-01-0.474D-02-0.247D-01 0.371D-02 + Coeff-Com: 0.299D-01 0.757D-02 0.187D-01-0.265D-01 0.198D+00-0.194D+00 + Coeff-Com: -0.476D-02-0.447D-02-0.201D-01-0.225D-02 0.185D-01 0.187D-01 + Coeff-Com: -0.466D+00 0.146D+01 + Coeff: 0.180D+00-0.172D+00-0.110D-01-0.474D-02-0.247D-01 0.371D-02 + Coeff: 0.299D-01 0.757D-02 0.187D-01-0.265D-01 0.198D+00-0.194D+00 + Coeff: -0.476D-02-0.447D-02-0.201D-01-0.225D-02 0.185D-01 0.187D-01 + Coeff: -0.466D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.46D-06 MaxDP=2.23D-04 DE=-3.43D-08 OVMax= 3.28D-04 + + Cycle 117 Pass 1 IDiag 3: + E= 89.1509180951307 Delta-E= -0.000000794486 Rises=F Damp=F + DIIS: error= 6.05D-05 at cycle 117 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.95D-05 + ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D+00-0.280D+00-0.224D-01 0.558D-02-0.387D-01-0.171D-03 + Coeff-Com: 0.450D-01-0.382D-02 0.192D-01-0.120D-01 0.204D+00-0.183D+00 + Coeff-Com: -0.308D-01-0.133D-01-0.205D-01 0.387D-02 0.208D-01 0.178D-01 + Coeff-Com: 0.255D+01-0.156D+01 + Coeff: 0.299D+00-0.280D+00-0.224D-01 0.558D-02-0.387D-01-0.171D-03 + Coeff: 0.450D-01-0.382D-02 0.192D-01-0.120D-01 0.204D+00-0.183D+00 + Coeff: -0.308D-01-0.133D-01-0.205D-01 0.387D-02 0.208D-01 0.178D-01 + Coeff: 0.255D+01-0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.06D-06 MaxDP=3.68D-04 DE=-7.94D-07 OVMax= 5.52D-04 + + Cycle 118 Pass 1 IDiag 3: + E= 89.1509193657103 Delta-E= 0.000001270580 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 118 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 3.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.148D+00 0.380D-01 0.969D-02-0.321D-01 0.153D-01 + Coeff-Com: 0.257D-02 0.129D-01 0.272D-01-0.110D-01 0.197D+00-0.185D+00 + Coeff-Com: -0.326D-01-0.927D-02-0.134D-01 0.107D-01 0.680D-02 0.176D-01 + Coeff-Com: -0.650D+00 0.164D+01 + Coeff: -0.193D+00 0.148D+00 0.380D-01 0.969D-02-0.321D-01 0.153D-01 + Coeff: 0.257D-02 0.129D-01 0.272D-01-0.110D-01 0.197D+00-0.185D+00 + Coeff: -0.326D-01-0.927D-02-0.134D-01 0.107D-01 0.680D-02 0.176D-01 + Coeff: -0.650D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.42D-07 MaxDP=3.46D-05 DE= 1.27D-06 OVMax= 6.10D-05 + + Cycle 119 Pass 1 IDiag 3: + E= 89.1509193848769 Delta-E= 0.000000019167 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 119 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 3.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D+00-0.184D+00-0.126D-01-0.732D-02-0.294D-01 0.134D-01 + Coeff-Com: 0.279D-01 0.806D-02 0.170D-01-0.263D-01 0.207D+00-0.206D+00 + Coeff-Com: -0.903D-03-0.962D-03-0.239D-01-0.345D-02 0.199D-01 0.194D-01 + Coeff-Com: -0.829D+00 0.182D+01 + Coeff: 0.193D+00-0.184D+00-0.126D-01-0.732D-02-0.294D-01 0.134D-01 + Coeff: 0.279D-01 0.806D-02 0.170D-01-0.263D-01 0.207D+00-0.206D+00 + Coeff: -0.903D-03-0.962D-03-0.239D-01-0.345D-02 0.199D-01 0.194D-01 + Coeff: -0.829D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.10D-04 DE= 1.92D-08 OVMax= 3.14D-04 + + Cycle 120 Pass 1 IDiag 3: + E= 89.1509186352841 Delta-E= -0.000000749593 Rises=F Damp=F + DIIS: error= 5.99D-05 at cycle 120 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.90D-05 + ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 3.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D+00-0.230D+00-0.121D-01 0.659D-03-0.424D-01 0.166D-01 + Coeff-Com: 0.312D-01 0.459D-03 0.205D-01-0.141D-01 0.209D+00-0.190D+00 + Coeff-Com: -0.185D-01-0.241D-01-0.185D-01 0.228D-02 0.201D-01 0.195D-01 + Coeff-Com: 0.242D+01-0.144D+01 + Coeff: 0.239D+00-0.230D+00-0.121D-01 0.659D-03-0.424D-01 0.166D-01 + Coeff: 0.312D-01 0.459D-03 0.205D-01-0.141D-01 0.209D+00-0.190D+00 + Coeff: -0.185D-01-0.241D-01-0.185D-01 0.228D-02 0.201D-01 0.195D-01 + Coeff: 0.242D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=3.08D-04 DE=-7.50D-07 OVMax= 4.56D-04 + + Cycle 121 Pass 1 IDiag 3: + E= 89.1509197016785 Delta-E= 0.000001066394 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 121 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D+00 0.110D+00 0.322D-01 0.642D-02-0.305D-01 0.141D-01 + Coeff-Com: 0.719D-02 0.113D-01 0.261D-01-0.134D-01 0.207D+00-0.198D+00 + Coeff-Com: -0.136D-01-0.205D-01-0.144D-01 0.634D-02 0.996D-02 0.197D-01 + Coeff-Com: -0.710D+00 0.170D+01 + Coeff: -0.149D+00 0.110D+00 0.322D-01 0.642D-02-0.305D-01 0.141D-01 + Coeff: 0.719D-02 0.113D-01 0.261D-01-0.134D-01 0.207D+00-0.198D+00 + Coeff: -0.136D-01-0.205D-01-0.144D-01 0.634D-02 0.996D-02 0.197D-01 + Coeff: -0.710D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.07D-07 MaxDP=2.38D-05 DE= 1.07D-06 OVMax= 3.52D-05 + + Cycle 122 Pass 1 IDiag 3: + E= 89.1509196688339 Delta-E= -0.000000032845 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 122 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 3.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.805D-01-0.859D-01 0.107D-02-0.708D-02-0.266D-01 0.145D-01 + Coeff-Com: 0.205D-01 0.940D-02 0.176D-01-0.246D-01 0.205D+00-0.200D+00 + Coeff-Com: -0.801D-02 0.277D-02-0.237D-01 0.307D-03 0.159D-01 0.190D-01 + Coeff-Com: -0.426D+00 0.142D+01 + Coeff: 0.805D-01-0.859D-01 0.107D-02-0.708D-02-0.266D-01 0.145D-01 + Coeff: 0.205D-01 0.940D-02 0.176D-01-0.246D-01 0.205D+00-0.200D+00 + Coeff: -0.801D-02 0.277D-02-0.237D-01 0.307D-03 0.159D-01 0.190D-01 + Coeff: -0.426D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=2.28D-04 DE=-3.28D-08 OVMax= 3.36D-04 + + Cycle 123 Pass 1 IDiag 3: + E= 89.1509188787686 Delta-E= -0.000000790065 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 123 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.87D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.109D+00 0.108D-02-0.601D-03-0.340D-01 0.915D-02 + Coeff-Com: 0.300D-01 0.940D-03 0.204D-01-0.129D-01 0.194D+00-0.177D+00 + Coeff-Com: -0.197D-01-0.181D-01-0.190D-01 0.484D-02 0.163D-01 0.188D-01 + Coeff-Com: 0.242D+01-0.143D+01 + Coeff: 0.105D+00-0.109D+00 0.108D-02-0.601D-03-0.340D-01 0.915D-02 + Coeff: 0.300D-01 0.940D-03 0.204D-01-0.129D-01 0.194D+00-0.177D+00 + Coeff: -0.197D-01-0.181D-01-0.190D-01 0.484D-02 0.163D-01 0.188D-01 + Coeff: 0.242D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.68D-06 MaxDP=3.41D-04 DE=-7.90D-07 OVMax= 5.08D-04 + + Cycle 124 Pass 1 IDiag 3: + E= 89.1509200313185 Delta-E= 0.000001152550 Rises=F Damp=F + DIIS: error= 5.84D-05 at cycle 124 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.84D-05 + ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 3.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.851D-01 0.549D-01 0.239D-01 0.245D-02-0.273D-01 0.138D-01 + Coeff-Com: 0.964D-02 0.103D-01 0.235D-01-0.129D-01 0.193D+00-0.177D+00 + Coeff-Com: -0.338D-01-0.385D-02-0.160D-01 0.716D-02 0.109D-01 0.162D-01 + Coeff-Com: -0.761D+00 0.175D+01 + Coeff: -0.851D-01 0.549D-01 0.239D-01 0.245D-02-0.273D-01 0.138D-01 + Coeff: 0.964D-02 0.103D-01 0.235D-01-0.129D-01 0.193D+00-0.177D+00 + Coeff: -0.338D-01-0.385D-02-0.160D-01 0.716D-02 0.109D-01 0.162D-01 + Coeff: -0.761D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=3.27D-05 DE= 1.15D-06 OVMax= 4.97D-05 + + Cycle 125 Pass 1 IDiag 3: + E= 89.1509201240542 Delta-E= 0.000000092736 Rises=F Damp=F + DIIS: error= 5.82D-05 at cycle 125 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.82D-05 + ErrMax= 5.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D+00-0.212D+00-0.106D-01-0.915D-02-0.315D-01 0.133D-01 + Coeff-Com: 0.314D-01 0.592D-02 0.148D-01-0.253D-01 0.214D+00-0.209D+00 + Coeff-Com: -0.217D-02 0.108D-02-0.320D-01 0.583D-03 0.197D-01 0.215D-01 + Coeff-Com: -0.257D+01 0.356D+01 + Coeff: 0.220D+00-0.212D+00-0.106D-01-0.915D-02-0.315D-01 0.133D-01 + Coeff: 0.314D-01 0.592D-02 0.148D-01-0.253D-01 0.214D+00-0.209D+00 + Coeff: -0.217D-02 0.108D-02-0.320D-01 0.583D-03 0.197D-01 0.215D-01 + Coeff: -0.257D+01 0.356D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=1.87D-04 DE= 9.27D-08 OVMax= 2.72D-04 + + Cycle 126 Pass 1 IDiag 3: + E= 89.1509196233683 Delta-E= -0.000000500686 Rises=F Damp=F + DIIS: error= 5.85D-05 at cycle 126 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.82D-05 + ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D+00-0.131D+00 0.971D-03-0.265D-02-0.349D-01 0.186D-01 + Coeff-Com: 0.229D-01 0.701D-02 0.169D-01-0.195D-01 0.217D+00-0.201D+00 + Coeff-Com: -0.210D-01-0.237D-03-0.294D-01 0.480D-02 0.169D-01 0.202D-01 + Coeff-Com: 0.162D+01-0.630D+00 + Coeff: 0.124D+00-0.131D+00 0.971D-03-0.265D-02-0.349D-01 0.186D-01 + Coeff: 0.229D-01 0.701D-02 0.169D-01-0.195D-01 0.217D+00-0.201D+00 + Coeff: -0.210D-01-0.237D-03-0.294D-01 0.480D-02 0.169D-01 0.202D-01 + Coeff: 0.162D+01-0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=9.21D-05 DE=-5.01D-07 OVMax= 1.47D-04 + + Cycle 127 Pass 1 IDiag 3: + E= 89.1509196780362 Delta-E= 0.000000054668 Rises=F Damp=F + DIIS: error= 5.88D-05 at cycle 127 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.85D-05 + ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.121D+00 0.273D-01-0.523D-02-0.144D-01 0.966D-02 + Coeff-Com: 0.282D-02 0.179D-01 0.232D-01-0.251D-01 0.190D+00-0.199D+00 + Coeff-Com: -0.397D-02 0.566D-02-0.133D-01 0.414D-03 0.968D-02 0.154D-01 + Coeff-Com: 0.870D+00 0.121D+00 + Coeff: -0.153D+00 0.121D+00 0.273D-01-0.523D-02-0.144D-01 0.966D-02 + Coeff: 0.282D-02 0.179D-01 0.232D-01-0.251D-01 0.190D+00-0.199D+00 + Coeff: -0.397D-02 0.566D-02-0.133D-01 0.414D-03 0.968D-02 0.154D-01 + Coeff: 0.870D+00 0.121D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=2.40D-04 DE= 5.47D-08 OVMax= 3.45D-04 + + Cycle 128 Pass 1 IDiag 3: + E= 89.1509188400787 Delta-E= -0.000000837957 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 128 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.88D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.153D+00 0.415D-01 0.177D-02-0.353D-01 0.286D-01 + Coeff-Com: -0.234D-02 0.142D-01 0.228D-01-0.176D-01 0.240D+00-0.232D+00 + Coeff-Com: 0.728D-02-0.279D-01-0.186D-01 0.420D-02 0.118D-01 0.232D-01 + Coeff-Com: 0.187D+01-0.884D+00 + Coeff: -0.201D+00 0.153D+00 0.415D-01 0.177D-02-0.353D-01 0.286D-01 + Coeff: -0.234D-02 0.142D-01 0.228D-01-0.176D-01 0.240D+00-0.232D+00 + Coeff: 0.728D-02-0.279D-01-0.186D-01 0.420D-02 0.118D-01 0.232D-01 + Coeff: 0.187D+01-0.884D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=2.17D-04 DE=-8.38D-07 OVMax= 3.11D-04 + + Cycle 129 Pass 1 IDiag 3: + E= 89.1509196495508 Delta-E= 0.000000809472 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 129 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-02-0.212D-01 0.799D-02 0.594D-03-0.266D-01 0.551D-02 + Coeff-Com: 0.246D-01 0.651D-02 0.198D-01-0.224D-01 0.235D+00-0.227D+00 + Coeff-Com: 0.154D-02-0.138D-01-0.227D-01-0.101D-02 0.169D-01 0.228D-01 + Coeff-Com: -0.540D+00 0.153D+01 + Coeff: 0.556D-02-0.212D-01 0.799D-02 0.594D-03-0.266D-01 0.551D-02 + Coeff: 0.246D-01 0.651D-02 0.198D-01-0.224D-01 0.235D+00-0.227D+00 + Coeff: 0.154D-02-0.138D-01-0.227D-01-0.101D-02 0.169D-01 0.228D-01 + Coeff: -0.540D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.10D-04 DE= 8.09D-07 OVMax= 1.70D-04 + + Cycle 130 Pass 1 IDiag 3: + E= 89.1509193244819 Delta-E= -0.000000325069 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 130 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.90D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D+00-0.259D+00-0.330D-01 0.234D-01-0.315D-01-0.376D-01 + Coeff-Com: 0.657D-01-0.138D-01 0.250D-01-0.205D-01 0.242D+00-0.212D+00 + Coeff-Com: -0.153D-01-0.477D-01 0.816D-02-0.102D-01 0.304D-01 0.136D-01 + Coeff-Com: 0.618D+01-0.519D+01 + Coeff: 0.284D+00-0.259D+00-0.330D-01 0.234D-01-0.315D-01-0.376D-01 + Coeff: 0.657D-01-0.138D-01 0.250D-01-0.205D-01 0.242D+00-0.212D+00 + Coeff: -0.153D-01-0.477D-01 0.816D-02-0.102D-01 0.304D-01 0.136D-01 + Coeff: 0.618D+01-0.519D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.47D-06 MaxDP=5.01D-04 DE=-3.25D-07 OVMax= 7.55D-04 + + Cycle 131 Pass 1 IDiag 3: + E= 89.1509206118635 Delta-E= 0.000001287382 Rises=F Damp=F + DIIS: error= 5.68D-05 at cycle 131 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.68D-05 + ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 3.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D+00 0.136D+00 0.418D-01-0.610D-02-0.425D-01 0.457D-01 + Coeff-Com: -0.889D-02 0.280D-01 0.232D-01-0.144D-01 0.186D+00-0.187D+00 + Coeff-Com: -0.776D-02-0.439D-01 0.526D-02 0.224D-01 0.373D-03 0.965D-02 + Coeff-Com: -0.740D+00 0.173D+01 + Coeff: -0.181D+00 0.136D+00 0.418D-01-0.610D-02-0.425D-01 0.457D-01 + Coeff: -0.889D-02 0.280D-01 0.232D-01-0.144D-01 0.186D+00-0.187D+00 + Coeff: -0.776D-02-0.439D-01 0.526D-02 0.224D-01 0.373D-03 0.965D-02 + Coeff: -0.740D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=1.65D-04 DE= 1.29D-06 OVMax= 2.27D-04 + + Cycle 132 Pass 1 IDiag 3: + E= 89.1509207883746 Delta-E= 0.000000176511 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 132 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 3.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00-0.187D+00-0.236D-01 0.103D-01-0.334D-01-0.351D-02 + Coeff-Com: 0.448D-01-0.969D-02 0.220D-01-0.222D-01 0.155D+00-0.124D+00 + Coeff-Com: -0.824D-01 0.631D-01-0.385D-01 0.318D-02 0.208D-01 0.117D-01 + Coeff-Com: -0.123D+01 0.222D+01 + Coeff: 0.201D+00-0.187D+00-0.236D-01 0.103D-01-0.334D-01-0.351D-02 + Coeff: 0.448D-01-0.969D-02 0.220D-01-0.222D-01 0.155D+00-0.124D+00 + Coeff: -0.824D-01 0.631D-01-0.385D-01 0.318D-02 0.208D-01 0.117D-01 + Coeff: -0.123D+01 0.222D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=2.97D-04 DE= 1.77D-07 OVMax= 3.37D-04 + + Cycle 133 Pass 1 IDiag 3: + E= 89.1509203009073 Delta-E= -0.000000487467 Rises=F Damp=F + DIIS: error= 5.46D-05 at cycle 133 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.46D-05 + ErrMax= 5.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 3.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01-0.149D-02 0.142D-01-0.548D-02-0.320D-01 0.251D-01 + Coeff-Com: 0.994D-02 0.111D-01 0.237D-01-0.229D-01 0.177D+00-0.168D+00 + Coeff-Com: -0.381D-01 0.211D-01-0.214D-01 0.105D-01 0.106D-01 0.998D-02 + Coeff-Com: 0.634D+00 0.359D+00 + Coeff: -0.167D-01-0.149D-02 0.142D-01-0.548D-02-0.320D-01 0.251D-01 + Coeff: 0.994D-02 0.111D-01 0.237D-01-0.229D-01 0.177D+00-0.168D+00 + Coeff: -0.381D-01 0.211D-01-0.214D-01 0.105D-01 0.106D-01 0.998D-02 + Coeff: 0.634D+00 0.359D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=2.11D-04 DE=-4.87D-07 OVMax= 3.10D-04 + + Cycle 134 Pass 1 IDiag 3: + E= 89.1509198544527 Delta-E= -0.000000446455 Rises=F Damp=F + DIIS: error= 5.58D-05 at cycle 134 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.46D-05 + ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D+00 0.193D+00 0.604D-01-0.254D-01-0.379D-01 0.729D-01 + Coeff-Com: -0.448D-01 0.293D-01 0.394D-01-0.252D-01 0.126D+00-0.128D+00 + Coeff-Com: -0.513D-01 0.316D-01-0.155D-01 0.234D-01-0.231D-02 0.275D-02 + Coeff-Com: 0.288D+01-0.188D+01 + Coeff: -0.245D+00 0.193D+00 0.604D-01-0.254D-01-0.379D-01 0.729D-01 + Coeff: -0.448D-01 0.293D-01 0.394D-01-0.252D-01 0.126D+00-0.128D+00 + Coeff: -0.513D-01 0.316D-01-0.155D-01 0.234D-01-0.231D-02 0.275D-02 + Coeff: 0.288D+01-0.188D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=3.88D-04 DE=-4.46D-07 OVMax= 5.50D-04 + + Cycle 135 Pass 1 IDiag 3: + E= 89.1509203832493 Delta-E= 0.000000528797 Rises=F Damp=F + DIIS: error= 5.29D-05 at cycle 135 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.29D-05 + ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 3.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-01-0.828D-01-0.622D-02-0.113D-01-0.219D-01 0.785D-02 + Coeff-Com: 0.313D-01 0.396D-02 0.265D-01-0.254D-01 0.154D+00-0.136D+00 + Coeff-Com: -0.957D-01 0.727D-01-0.216D-01 0.168D-01 0.836D-02-0.572D-03 + Coeff-Com: -0.180D+00 0.118D+01 + Coeff: 0.855D-01-0.828D-01-0.622D-02-0.113D-01-0.219D-01 0.785D-02 + Coeff: 0.313D-01 0.396D-02 0.265D-01-0.254D-01 0.154D+00-0.136D+00 + Coeff: -0.957D-01 0.727D-01-0.216D-01 0.168D-01 0.836D-02-0.572D-03 + Coeff: -0.180D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=2.31D-04 DE= 5.29D-07 OVMax= 2.18D-04 + + Cycle 136 Pass 1 IDiag 1: + E= 89.1509197403202 Delta-E= -0.000000642929 Rises=F Damp=F + DIIS: error= 5.31D-05 at cycle 136 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.29D-05 + ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 3.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.560D-01-0.588D-01-0.353D-03-0.126D-01-0.222D-01 0.129D-01 + Coeff-Com: 0.245D-01 0.643D-02 0.263D-01-0.266D-01 0.163D+00-0.152D+00 + Coeff-Com: -0.781D-01 0.624D-01-0.218D-01 0.134D-01 0.904D-02 0.276D-02 + Coeff-Com: 0.821D+00 0.174D+00 + Coeff: 0.560D-01-0.588D-01-0.353D-03-0.126D-01-0.222D-01 0.129D-01 + Coeff: 0.245D-01 0.643D-02 0.263D-01-0.266D-01 0.163D+00-0.152D+00 + Coeff: -0.781D-01 0.624D-01-0.218D-01 0.134D-01 0.904D-02 0.276D-02 + Coeff: 0.821D+00 0.174D+00 + RMSDP=1.29D-06 MaxDP=9.37D-05 DE=-6.43D-07 OVMax= 2.18D-04 + + Cycle 137 Pass 1 IDiag 3: + E= 89.1509195252847 Delta-E= -0.000000215035 Rises=F Damp=F + DIIS: error= 5.36D-05 at cycle 137 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.31D-05 + ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-01 0.192D-04 0.142D-01-0.174D-01-0.197D-01 0.233D-01 + Coeff-Com: 0.804D-02 0.130D-01 0.267D-01-0.309D-01 0.182D+00-0.183D+00 + Coeff-Com: -0.393D-01 0.410D-01-0.218D-01 0.543D-02 0.943D-02 0.112D-01 + Coeff-Com: 0.811D+00 0.182D+00 + Coeff: -0.157D-01 0.192D-04 0.142D-01-0.174D-01-0.197D-01 0.233D-01 + Coeff: 0.804D-02 0.130D-01 0.267D-01-0.309D-01 0.182D+00-0.183D+00 + Coeff: -0.393D-01 0.410D-01-0.218D-01 0.543D-02 0.943D-02 0.112D-01 + Coeff: 0.811D+00 0.182D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.88D-04 DE=-2.15D-07 OVMax= 2.20D-04 + + Cycle 138 Pass 1 IDiag 3: + E= 89.1509189538938 Delta-E= -0.000000571391 Rises=F Damp=F + DIIS: error= 5.41D-05 at cycle 138 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.36D-05 + ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 3.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-01-0.111D-01 0.283D-01-0.172D-01-0.398D-01 0.623D-01 + Coeff-Com: -0.169D-01 0.129D-01 0.251D-01-0.700D-02 0.218D+00-0.211D+00 + Coeff-Com: -0.722D-01 0.505D-01-0.338D-01 0.222D-01 0.653D-02 0.764D-02 + Coeff-Com: 0.529D+01-0.430D+01 + Coeff: -0.193D-01-0.111D-01 0.283D-01-0.172D-01-0.398D-01 0.623D-01 + Coeff: -0.169D-01 0.129D-01 0.251D-01-0.700D-02 0.218D+00-0.211D+00 + Coeff: -0.722D-01 0.505D-01-0.338D-01 0.222D-01 0.653D-02 0.764D-02 + Coeff: 0.529D+01-0.430D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.18D-06 MaxDP=8.05D-04 DE=-5.71D-07 OVMax= 8.41D-04 + + Cycle 139 Pass 1 IDiag 3: + E= 89.1509212346764 Delta-E= 0.000002280783 Rises=F Damp=F + DIIS: error= 5.22D-05 at cycle 139 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.22D-05 + ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-01 0.246D-01 0.125D-01 0.239D-02-0.251D-01 0.157D-01 + Coeff-Com: 0.808D-02 0.422D-02 0.243D-01-0.617D-02 0.226D+00-0.213D+00 + Coeff-Com: -0.686D-01 0.377D-01-0.191D-01 0.127D-01 0.131D-01 0.189D-02 + Coeff-Com: -0.313D+00 0.131D+01 + Coeff: -0.461D-01 0.246D-01 0.125D-01 0.239D-02-0.251D-01 0.157D-01 + Coeff: 0.808D-02 0.422D-02 0.243D-01-0.617D-02 0.226D+00-0.213D+00 + Coeff: -0.686D-01 0.377D-01-0.191D-01 0.127D-01 0.131D-01 0.189D-02 + Coeff: -0.313D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.07D-07 MaxDP=6.43D-05 DE= 2.28D-06 OVMax= 8.18D-05 + + Cycle 140 Pass 1 IDiag 3: + E= 89.1509212075389 Delta-E= -0.000000027138 Rises=F Damp=F + DIIS: error= 5.28D-05 at cycle 140 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.22D-05 + ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-01-0.392D-01 0.116D-01-0.102D-01-0.251D-01 0.203D-01 + Coeff-Com: 0.107D-01 0.124D-01 0.215D-01-0.297D-01 0.198D+00-0.187D+00 + Coeff-Com: -0.287D-01 0.218D-01-0.257D-01 0.821D-02 0.114D-01 0.110D-01 + Coeff-Com: -0.207D-01 0.101D+01 + Coeff: 0.259D-01-0.392D-01 0.116D-01-0.102D-01-0.251D-01 0.203D-01 + Coeff: 0.107D-01 0.124D-01 0.215D-01-0.297D-01 0.198D+00-0.187D+00 + Coeff: -0.287D-01 0.218D-01-0.257D-01 0.821D-02 0.114D-01 0.110D-01 + Coeff: -0.207D-01 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=2.04D-04 DE=-2.71D-08 OVMax= 3.25D-04 + + Cycle 141 Pass 1 IDiag 3: + E= 89.1509204827662 Delta-E= -0.000000724773 Rises=F Damp=F + DIIS: error= 5.37D-05 at cycle 141 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.28D-05 + ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 3.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D+00-0.166D+00 0.891D-02-0.853D-02-0.429D-01 0.322D-01 + Coeff-Com: 0.147D-01 0.502D-02 0.286D-01-0.169D-01 0.181D+00-0.163D+00 + Coeff-Com: -0.773D-01 0.417D-01-0.321D-01 0.182D-01 0.940D-02 0.937D-02 + Coeff-Com: 0.334D+01-0.235D+01 + Coeff: 0.161D+00-0.166D+00 0.891D-02-0.853D-02-0.429D-01 0.322D-01 + Coeff: 0.147D-01 0.502D-02 0.286D-01-0.169D-01 0.181D+00-0.163D+00 + Coeff: -0.773D-01 0.417D-01-0.321D-01 0.182D-01 0.940D-02 0.937D-02 + Coeff: 0.334D+01-0.235D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.16D-06 MaxDP=5.08D-04 DE=-7.25D-07 OVMax= 8.22D-04 + + Cycle 142 Pass 1 IDiag 3: + E= 89.1509221939687 Delta-E= 0.000001711202 Rises=F Damp=F + DIIS: error= 5.14D-05 at cycle 142 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.14D-05 + ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 3.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D+00 0.150D+00 0.304D-01 0.484D-02-0.337D-01 0.219D-01 + Coeff-Com: 0.551D-02 0.113D-01 0.310D-01-0.156D-01 0.180D+00-0.168D+00 + Coeff-Com: -0.316D-01-0.121D-01-0.455D-02 0.189D-01 0.148D-02 0.557D-02 + Coeff-Com: -0.318D+00 0.131D+01 + Coeff: -0.190D+00 0.150D+00 0.304D-01 0.484D-02-0.337D-01 0.219D-01 + Coeff: 0.551D-02 0.113D-01 0.310D-01-0.156D-01 0.180D+00-0.168D+00 + Coeff: -0.316D-01-0.121D-01-0.455D-02 0.189D-01 0.148D-02 0.557D-02 + Coeff: -0.318D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.03D-07 MaxDP=5.79D-05 DE= 1.71D-06 OVMax= 8.58D-05 + + Cycle 143 Pass 1 IDiag 3: + E= 89.1509220107737 Delta-E= -0.000000183195 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 143 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.14D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 3.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-01-0.790D-01 0.319D-02-0.811D-02-0.269D-01 0.157D-01 + Coeff-Com: 0.189D-01 0.991D-02 0.200D-01-0.273D-01 0.181D+00-0.165D+00 + Coeff-Com: -0.415D-01 0.303D-01-0.314D-01 0.132D-01 0.114D-01 0.981D-02 + Coeff-Com: 0.320D-01 0.961D+00 + Coeff: 0.734D-01-0.790D-01 0.319D-02-0.811D-02-0.269D-01 0.157D-01 + Coeff: 0.189D-01 0.991D-02 0.200D-01-0.273D-01 0.181D+00-0.165D+00 + Coeff: -0.415D-01 0.303D-01-0.314D-01 0.132D-01 0.114D-01 0.981D-02 + Coeff: 0.320D-01 0.961D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=1.99D-04 DE=-1.83D-07 OVMax= 3.15D-04 + + Cycle 144 Pass 1 IDiag 3: + E= 89.1509213119107 Delta-E= -0.000000698863 Rises=F Damp=F + DIIS: error= 5.25D-05 at cycle 144 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.17D-05 + ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.274D+00-0.192D-01-0.685D-02-0.432D-01 0.175D-01 + Coeff-Com: 0.401D-01-0.209D-02 0.224D-01-0.176D-01 0.156D+00-0.130D+00 + Coeff-Com: -0.865D-01 0.519D-01-0.408D-01 0.238D-01 0.109D-01 0.802D-02 + Coeff-Com: 0.298D+01-0.199D+01 + Coeff: 0.294D+00-0.274D+00-0.192D-01-0.685D-02-0.432D-01 0.175D-01 + Coeff: 0.401D-01-0.209D-02 0.224D-01-0.176D-01 0.156D+00-0.130D+00 + Coeff: -0.865D-01 0.519D-01-0.408D-01 0.238D-01 0.109D-01 0.802D-02 + Coeff: 0.298D+01-0.199D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.99D-06 MaxDP=4.18D-04 DE=-6.99D-07 OVMax= 6.73D-04 + + Cycle 145 Pass 1 IDiag 3: + E= 89.1509227165088 Delta-E= 0.000001404598 Rises=F Damp=F + DIIS: error= 5.08D-05 at cycle 145 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.08D-05 + ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 3.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D+00 0.135D+00 0.351D-01 0.160D-02-0.358D-01 0.282D-01 + Coeff-Com: -0.155D-03 0.132D-01 0.297D-01-0.158D-01 0.161D+00-0.148D+00 + Coeff-Com: -0.440D-01 0.506D-02-0.140D-01 0.206D-01 0.229D-02 0.704D-02 + Coeff-Com: -0.455D+00 0.145D+01 + Coeff: -0.176D+00 0.135D+00 0.351D-01 0.160D-02-0.358D-01 0.282D-01 + Coeff: -0.155D-03 0.132D-01 0.297D-01-0.158D-01 0.161D+00-0.148D+00 + Coeff: -0.440D-01 0.506D-02-0.140D-01 0.206D-01 0.229D-02 0.704D-02 + Coeff: -0.455D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=2.66D-05 DE= 1.40D-06 OVMax= 4.17D-05 + + Cycle 146 Pass 1 IDiag 3: + E= 89.1509226441458 Delta-E= -0.000000072363 Rises=F Damp=F + DIIS: error= 5.09D-05 at cycle 146 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.08D-05 + ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 2.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D+00-0.119D+00-0.213D-02-0.691D-02-0.279D-01 0.134D-01 + Coeff-Com: 0.224D-01 0.929D-02 0.183D-01-0.275D-01 0.171D+00-0.157D+00 + Coeff-Com: -0.431D-01 0.360D-01-0.345D-01 0.118D-01 0.131D-01 0.111D-01 + Coeff-Com: -0.166D+00 0.116D+01 + Coeff: 0.119D+00-0.119D+00-0.213D-02-0.691D-02-0.279D-01 0.134D-01 + Coeff: 0.224D-01 0.929D-02 0.183D-01-0.275D-01 0.171D+00-0.157D+00 + Coeff: -0.431D-01 0.360D-01-0.345D-01 0.118D-01 0.131D-01 0.111D-01 + Coeff: -0.166D+00 0.116D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-06 MaxDP=2.01D-04 DE=-7.24D-08 OVMax= 3.15D-04 + + Cycle 147 Pass 1 IDiag 3: + E= 89.1509219434529 Delta-E= -0.000000700693 Rises=F Damp=F + DIIS: error= 5.19D-05 at cycle 147 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.09D-05 + ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 2.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D+00-0.288D+00-0.225D-01 0.202D-02-0.485D-01 0.155D-01 + Coeff-Com: 0.421D-01-0.596D-02 0.221D-01-0.169D-01 0.155D+00-0.126D+00 + Coeff-Com: -0.772D-01 0.393D-01-0.367D-01 0.200D-01 0.146D-01 0.851D-02 + Coeff-Com: 0.288D+01-0.189D+01 + Coeff: 0.310D+00-0.288D+00-0.225D-01 0.202D-02-0.485D-01 0.155D-01 + Coeff: 0.421D-01-0.596D-02 0.221D-01-0.169D-01 0.155D+00-0.126D+00 + Coeff: -0.772D-01 0.393D-01-0.367D-01 0.200D-01 0.146D-01 0.851D-02 + Coeff: 0.288D+01-0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.95D-06 MaxDP=4.04D-04 DE=-7.01D-07 OVMax= 6.46D-04 + + Cycle 148 Pass 1 IDiag 3: + E= 89.1509232986564 Delta-E= 0.000001355203 Rises=F Damp=F + DIIS: error= 5.01D-05 at cycle 148 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.01D-05 + ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.111D+00 0.324D-01 0.164D-02-0.373D-01 0.259D-01 + Coeff-Com: 0.583D-02 0.106D-01 0.289D-01-0.168D-01 0.155D+00-0.140D+00 + Coeff-Com: -0.552D-01 0.223D-01-0.246D-01 0.254D-01 0.325D-03 0.908D-02 + Coeff-Com: -0.446D+00 0.144D+01 + Coeff: -0.148D+00 0.111D+00 0.324D-01 0.164D-02-0.373D-01 0.259D-01 + Coeff: 0.583D-02 0.106D-01 0.289D-01-0.168D-01 0.155D+00-0.140D+00 + Coeff: -0.552D-01 0.223D-01-0.246D-01 0.254D-01 0.325D-03 0.908D-02 + Coeff: -0.446D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.99D-07 MaxDP=2.91D-05 DE= 1.36D-06 OVMax= 4.62D-05 + + Cycle 149 Pass 1 IDiag 3: + E= 89.1509232068738 Delta-E= -0.000000091783 Rises=F Damp=F + DIIS: error= 5.02D-05 at cycle 149 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.01D-05 + ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.940D-01-0.982D-01 0.266D-02-0.650D-02-0.268D-01 0.130D-01 + Coeff-Com: 0.193D-01 0.106D-01 0.192D-01-0.274D-01 0.171D+00-0.155D+00 + Coeff-Com: -0.416D-01 0.290D-01-0.313D-01 0.117D-01 0.127D-01 0.109D-01 + Coeff-Com: -0.101D+00 0.109D+01 + Coeff: 0.940D-01-0.982D-01 0.266D-02-0.650D-02-0.268D-01 0.130D-01 + Coeff: 0.193D-01 0.106D-01 0.192D-01-0.274D-01 0.171D+00-0.155D+00 + Coeff: -0.416D-01 0.290D-01-0.313D-01 0.117D-01 0.127D-01 0.109D-01 + Coeff: -0.101D+00 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.30D-06 MaxDP=2.01D-04 DE=-9.18D-08 OVMax= 3.14D-04 + + Cycle 150 Pass 1 IDiag 3: + E= 89.1509225157788 Delta-E= -0.000000691095 Rises=F Damp=F + DIIS: error= 5.11D-05 at cycle 150 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.02D-05 + ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 2.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D+00-0.234D+00-0.100D-01-0.109D-02-0.439D-01 0.155D-01 + Coeff-Com: 0.345D-01-0.222D-02 0.227D-01-0.180D-01 0.162D+00-0.136D+00 + Coeff-Com: -0.651D-01 0.276D-01-0.312D-01 0.177D-01 0.140D-01 0.939D-02 + Coeff-Com: 0.273D+01-0.174D+01 + Coeff: 0.245D+00-0.234D+00-0.100D-01-0.109D-02-0.439D-01 0.155D-01 + Coeff: 0.345D-01-0.222D-02 0.227D-01-0.180D-01 0.162D+00-0.136D+00 + Coeff: -0.651D-01 0.276D-01-0.312D-01 0.177D-01 0.140D-01 0.939D-02 + Coeff: 0.273D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.46D-06 MaxDP=3.68D-04 DE=-6.91D-07 OVMax= 5.87D-04 + + Cycle 151 Pass 1 IDiag 3: + E= 89.1509237418304 Delta-E= 0.000001226052 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 151 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.96D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D+00 0.697D-01 0.262D-01 0.132D-02-0.324D-01 0.217D-01 + Coeff-Com: 0.624D-02 0.106D-01 0.277D-01-0.191D-01 0.136D+00-0.115D+00 + Coeff-Com: -0.584D-01 0.219D-01-0.241D-01 0.227D-01 0.264D-02 0.883D-02 + Coeff-Com: -0.524D+00 0.152D+01 + Coeff: -0.100D+00 0.697D-01 0.262D-01 0.132D-02-0.324D-01 0.217D-01 + Coeff: 0.624D-02 0.106D-01 0.277D-01-0.191D-01 0.136D+00-0.115D+00 + Coeff: -0.584D-01 0.219D-01-0.241D-01 0.227D-01 0.264D-02 0.883D-02 + Coeff: -0.524D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-07 MaxDP=1.83D-05 DE= 1.23D-06 OVMax= 3.94D-05 + + Cycle 152 Pass 1 IDiag 3: + E= 89.1509236989014 Delta-E= -0.000000042929 Rises=F Damp=F + DIIS: error= 4.97D-05 at cycle 152 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.96D-05 + ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 2.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.107D+00 0.177D-02-0.754D-02-0.290D-01 0.163D-01 + Coeff-Com: 0.193D-01 0.104D-01 0.200D-01-0.283D-01 0.178D+00-0.166D+00 + Coeff-Com: -0.397D-01 0.340D-01-0.342D-01 0.112D-01 0.130D-01 0.122D-01 + Coeff-Com: -0.279D+00 0.127D+01 + Coeff: 0.103D+00-0.107D+00 0.177D-02-0.754D-02-0.290D-01 0.163D-01 + Coeff: 0.193D-01 0.104D-01 0.200D-01-0.283D-01 0.178D+00-0.166D+00 + Coeff: -0.397D-01 0.340D-01-0.342D-01 0.112D-01 0.130D-01 0.122D-01 + Coeff: -0.279D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=1.99D-04 DE=-4.29D-08 OVMax= 3.11D-04 + + Cycle 153 Pass 1 IDiag 3: + E= 89.1509230138045 Delta-E= -0.000000685097 Rises=F Damp=F + DIIS: error= 5.05D-05 at cycle 153 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.97D-05 + ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D+00-0.217D+00-0.740D-02-0.168D-02-0.466D-01 0.212D-01 + Coeff-Com: 0.317D-01-0.592D-03 0.232D-01-0.204D-01 0.167D+00-0.145D+00 + Coeff-Com: -0.610D-01 0.302D-01-0.338D-01 0.176D-01 0.144D-01 0.105D-01 + Coeff-Com: 0.266D+01-0.167D+01 + Coeff: 0.225D+00-0.217D+00-0.740D-02-0.168D-02-0.466D-01 0.212D-01 + Coeff: 0.317D-01-0.592D-03 0.232D-01-0.204D-01 0.167D+00-0.145D+00 + Coeff: -0.610D-01 0.302D-01-0.338D-01 0.176D-01 0.144D-01 0.105D-01 + Coeff: 0.266D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.33D-06 MaxDP=3.50D-04 DE=-6.85D-07 OVMax= 5.57D-04 + + Cycle 154 Pass 1 IDiag 3: + E= 89.1509241817466 Delta-E= 0.000001167942 Rises=F Damp=F + DIIS: error= 4.91D-05 at cycle 154 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.91D-05 + ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 2.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.856D-01 0.563D-01 0.244D-01 0.932D-04-0.361D-01 0.265D-01 + Coeff-Com: 0.743D-02 0.979D-02 0.285D-01-0.198D-01 0.148D+00-0.130D+00 + Coeff-Com: -0.578D-01 0.289D-01-0.292D-01 0.230D-01 0.323D-02 0.102D-01 + Coeff-Com: -0.536D+00 0.153D+01 + Coeff: -0.856D-01 0.563D-01 0.244D-01 0.932D-04-0.361D-01 0.265D-01 + Coeff: 0.743D-02 0.979D-02 0.285D-01-0.198D-01 0.148D+00-0.130D+00 + Coeff: -0.578D-01 0.289D-01-0.292D-01 0.230D-01 0.323D-02 0.102D-01 + Coeff: -0.536D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-07 MaxDP=1.65D-05 DE= 1.17D-06 OVMax= 3.18D-05 + + Cycle 155 Pass 1 IDiag 3: + E= 89.1509241305166 Delta-E= -0.000000051230 Rises=F Damp=F + DIIS: error= 4.92D-05 at cycle 155 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.91D-05 + ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 2.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.897D-01-0.949D-01 0.357D-02-0.675D-02-0.280D-01 0.147D-01 + Coeff-Com: 0.191D-01 0.109D-01 0.201D-01-0.286D-01 0.171D+00-0.156D+00 + Coeff-Com: -0.399D-01 0.300D-01-0.325D-01 0.112D-01 0.128D-01 0.120D-01 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.897D-01-0.949D-01 0.357D-02-0.675D-02-0.280D-01 0.147D-01 + Coeff: 0.191D-01 0.109D-01 0.201D-01-0.286D-01 0.171D+00-0.156D+00 + Coeff: -0.399D-01 0.300D-01-0.325D-01 0.112D-01 0.128D-01 0.120D-01 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.00D-04 DE=-5.12D-08 OVMax= 3.12D-04 + + Cycle 156 Pass 1 IDiag 3: + E= 89.1509234494924 Delta-E= -0.000000681024 Rises=F Damp=F + DIIS: error= 5.00D-05 at cycle 156 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.92D-05 + ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D+00-0.171D+00-0.683D-03-0.283D-02-0.438D-01 0.194D-01 + Coeff-Com: 0.302D-01 0.879D-03 0.236D-01-0.215D-01 0.169D+00-0.148D+00 + Coeff-Com: -0.504D-01 0.187D-01-0.284D-01 0.156D-01 0.140D-01 0.108D-01 + Coeff-Com: 0.254D+01-0.154D+01 + Coeff: 0.172D+00-0.171D+00-0.683D-03-0.283D-02-0.438D-01 0.194D-01 + Coeff: 0.302D-01 0.879D-03 0.236D-01-0.215D-01 0.169D+00-0.148D+00 + Coeff: -0.504D-01 0.187D-01-0.284D-01 0.156D-01 0.140D-01 0.108D-01 + Coeff: 0.254D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-06 MaxDP=3.25D-04 DE=-6.81D-07 OVMax= 5.15D-04 + + Cycle 157 Pass 1 IDiag 3: + E= 89.1509245254292 Delta-E= 0.000001075937 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 157 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.184D-01 0.186D-01-0.143D-02-0.336D-01 0.236D-01 + Coeff-Com: 0.108D-01 0.960D-02 0.269D-01-0.210D-01 0.143D+00-0.123D+00 + Coeff-Com: -0.602D-01 0.295D-01-0.293D-01 0.226D-01 0.380D-02 0.103D-01 + Coeff-Com: -0.612D+00 0.160D+01 + Coeff: -0.417D-01 0.184D-01 0.186D-01-0.143D-02-0.336D-01 0.236D-01 + Coeff: 0.108D-01 0.960D-02 0.269D-01-0.210D-01 0.143D+00-0.123D+00 + Coeff: -0.602D-01 0.295D-01-0.293D-01 0.226D-01 0.380D-02 0.103D-01 + Coeff: -0.612D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.71D-07 MaxDP=1.80D-05 DE= 1.08D-06 OVMax= 3.26D-05 + + Cycle 158 Pass 1 IDiag 3: + E= 89.1509245142697 Delta-E= -0.000000011159 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 158 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.829D-01-0.889D-01 0.382D-02-0.840D-02-0.285D-01 0.175D-01 + Coeff-Com: 0.188D-01 0.109D-01 0.201D-01-0.293D-01 0.173D+00-0.161D+00 + Coeff-Com: -0.392D-01 0.364D-01-0.366D-01 0.108D-01 0.130D-01 0.131D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff: 0.829D-01-0.889D-01 0.382D-02-0.840D-02-0.285D-01 0.175D-01 + Coeff: 0.188D-01 0.109D-01 0.201D-01-0.293D-01 0.173D+00-0.161D+00 + Coeff: -0.392D-01 0.364D-01-0.366D-01 0.108D-01 0.130D-01 0.131D-01 + Coeff: -0.495D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=1.97D-04 DE=-1.12D-08 OVMax= 3.05D-04 + + Cycle 159 Pass 1 IDiag 3: + E= 89.1509238459612 Delta-E= -0.000000668309 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 159 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.87D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.155D+00-0.103D-02-0.273D-02-0.418D-01 0.208D-01 + Coeff-Com: 0.281D-01 0.215D-02 0.236D-01-0.232D-01 0.171D+00-0.150D+00 + Coeff-Com: -0.508D-01 0.223D-01-0.312D-01 0.154D-01 0.140D-01 0.119D-01 + Coeff-Com: 0.247D+01-0.148D+01 + Coeff: 0.154D+00-0.155D+00-0.103D-02-0.273D-02-0.418D-01 0.208D-01 + Coeff: 0.281D-01 0.215D-02 0.236D-01-0.232D-01 0.171D+00-0.150D+00 + Coeff: -0.508D-01 0.223D-01-0.312D-01 0.154D-01 0.140D-01 0.119D-01 + Coeff: 0.247D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-06 MaxDP=3.04D-04 DE=-6.68D-07 OVMax= 4.77D-04 + + Cycle 160 Pass 1 IDiag 3: + E= 89.1509248527227 Delta-E= 0.000001006762 Rises=F Damp=F + DIIS: error= 4.84D-05 at cycle 160 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.84D-05 + ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.462D-01 0.213D-01 0.204D-01-0.218D-02-0.334D-01 0.258D-01 + Coeff-Com: 0.708D-02 0.109D-01 0.281D-01-0.240D-01 0.153D+00-0.134D+00 + Coeff-Com: -0.545D-01 0.293D-01-0.322D-01 0.224D-01 0.490D-02 0.109D-01 + Coeff-Com: -0.626D+00 0.162D+01 + Coeff: -0.462D-01 0.213D-01 0.204D-01-0.218D-02-0.334D-01 0.258D-01 + Coeff: 0.708D-02 0.109D-01 0.281D-01-0.240D-01 0.153D+00-0.134D+00 + Coeff: -0.545D-01 0.293D-01-0.322D-01 0.224D-01 0.490D-02 0.109D-01 + Coeff: -0.626D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=1.46D-05 DE= 1.01D-06 OVMax= 2.80D-05 + + Cycle 161 Pass 1 IDiag 3: + E= 89.1509248176299 Delta-E= -0.000000035093 Rises=F Damp=F + DIIS: error= 4.85D-05 at cycle 161 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.84D-05 + ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.753D-01-0.823D-01 0.483D-02-0.802D-02-0.272D-01 0.154D-01 + Coeff-Com: 0.191D-01 0.110D-01 0.208D-01-0.292D-01 0.169D+00-0.155D+00 + Coeff-Com: -0.401D-01 0.330D-01-0.340D-01 0.111D-01 0.121D-01 0.129D-01 + Coeff-Com: -0.360D+00 0.135D+01 + Coeff: 0.753D-01-0.823D-01 0.483D-02-0.802D-02-0.272D-01 0.154D-01 + Coeff: 0.191D-01 0.110D-01 0.208D-01-0.292D-01 0.169D+00-0.155D+00 + Coeff: -0.401D-01 0.330D-01-0.340D-01 0.111D-01 0.121D-01 0.129D-01 + Coeff: -0.360D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=2.00D-04 DE=-3.51D-08 OVMax= 3.11D-04 + + Cycle 162 Pass 1 IDiag 3: + E= 89.1509241448975 Delta-E= -0.000000672732 Rises=F Damp=F + DIIS: error= 4.93D-05 at cycle 162 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.85D-05 + ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D+00-0.127D+00 0.333D-02-0.279D-02-0.409D-01 0.207D-01 + Coeff-Com: 0.252D-01 0.392D-02 0.252D-01-0.252D-01 0.168D+00-0.149D+00 + Coeff-Com: -0.410D-01 0.127D-01-0.270D-01 0.148D-01 0.127D-01 0.119D-01 + Coeff-Com: 0.238D+01-0.139D+01 + Coeff: 0.122D+00-0.127D+00 0.333D-02-0.279D-02-0.409D-01 0.207D-01 + Coeff: 0.252D-01 0.392D-02 0.252D-01-0.252D-01 0.168D+00-0.149D+00 + Coeff: -0.410D-01 0.127D-01-0.270D-01 0.148D-01 0.127D-01 0.119D-01 + Coeff: 0.238D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-06 MaxDP=2.91D-04 DE=-6.73D-07 OVMax= 4.59D-04 + + Cycle 163 Pass 1 IDiag 3: + E= 89.1509251029647 Delta-E= 0.000000958067 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 163 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.82D-05 + ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-01-0.831D-02 0.139D-01-0.366D-02-0.305D-01 0.203D-01 + Coeff-Com: 0.138D-01 0.990D-02 0.270D-01-0.243D-01 0.149D+00-0.130D+00 + Coeff-Com: -0.492D-01 0.208D-01-0.268D-01 0.196D-01 0.627D-02 0.103D-01 + Coeff-Com: -0.697D+00 0.169D+01 + Coeff: -0.104D-01-0.831D-02 0.139D-01-0.366D-02-0.305D-01 0.203D-01 + Coeff: 0.138D-01 0.990D-02 0.270D-01-0.243D-01 0.149D+00-0.130D+00 + Coeff: -0.492D-01 0.208D-01-0.268D-01 0.196D-01 0.627D-02 0.103D-01 + Coeff: -0.697D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=1.61D-05 DE= 9.58D-07 OVMax= 2.76D-05 + + Cycle 164 Pass 1 IDiag 3: + E= 89.1509251109464 Delta-E= 0.000000007982 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 164 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.81D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-01-0.776D-01 0.704D-02-0.922D-02-0.312D-01 0.221D-01 + Coeff-Com: 0.169D-01 0.112D-01 0.205D-01-0.301D-01 0.174D+00-0.159D+00 + Coeff-Com: -0.519D-01 0.533D-01-0.446D-01 0.130D-01 0.113D-01 0.147D-01 + Coeff-Com: -0.882D+00 0.187D+01 + Coeff: 0.688D-01-0.776D-01 0.704D-02-0.922D-02-0.312D-01 0.221D-01 + Coeff: 0.169D-01 0.112D-01 0.205D-01-0.301D-01 0.174D+00-0.159D+00 + Coeff: -0.519D-01 0.533D-01-0.446D-01 0.130D-01 0.113D-01 0.147D-01 + Coeff: -0.882D+00 0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=1.92D-04 DE= 7.98D-09 OVMax= 2.97D-04 + + Cycle 165 Pass 1 IDiag 3: + E= 89.1509244625458 Delta-E= -0.000000648401 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 165 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.81D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00-0.114D+00 0.661D-02-0.473D-02-0.437D-01 0.280D-01 + Coeff-Com: 0.224D-01 0.403D-02 0.254D-01-0.265D-01 0.172D+00-0.150D+00 + Coeff-Com: -0.602D-01 0.405D-01-0.397D-01 0.176D-01 0.114D-01 0.138D-01 + Coeff-Com: 0.231D+01-0.132D+01 + Coeff: 0.106D+00-0.114D+00 0.661D-02-0.473D-02-0.437D-01 0.280D-01 + Coeff: 0.224D-01 0.403D-02 0.254D-01-0.265D-01 0.172D+00-0.150D+00 + Coeff: -0.602D-01 0.405D-01-0.397D-01 0.176D-01 0.114D-01 0.138D-01 + Coeff: 0.231D+01-0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=2.58D-04 DE=-6.48D-07 OVMax= 3.99D-04 + + Cycle 166 Pass 1 IDiag 1: + E= 89.1509253184731 Delta-E= 0.000000855927 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 166 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-01-0.444D-02 0.193D-01-0.529D-02-0.345D-01 0.264D-01 + Coeff-Com: 0.103D-01 0.103D-01 0.266D-01-0.253D-01 0.170D+00-0.154D+00 + Coeff-Com: -0.428D-01 0.214D-01-0.299D-01 0.185D-01 0.660D-02 0.128D-01 + Coeff-Com: -0.740D+00 0.173D+01 + Coeff: -0.180D-01-0.444D-02 0.193D-01-0.529D-02-0.345D-01 0.264D-01 + Coeff: 0.103D-01 0.103D-01 0.266D-01-0.253D-01 0.170D+00-0.154D+00 + Coeff: -0.428D-01 0.214D-01-0.299D-01 0.185D-01 0.660D-02 0.128D-01 + Coeff: -0.740D+00 0.173D+01 + RMSDP=1.76D-07 MaxDP=9.30D-06 DE= 8.56D-07 OVMax= 3.99D-04 + + Cycle 167 Pass 1 IDiag 3: + E= 89.1509252947162 Delta-E= -0.000000023757 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 167 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-01-0.408D-01 0.853D-02-0.761D-02-0.285D-01 0.192D-01 + Coeff-Com: 0.168D-01 0.112D-01 0.215D-01-0.303D-01 0.165D+00-0.148D+00 + Coeff-Com: -0.504D-01 0.457D-01-0.402D-01 0.144D-01 0.966D-02 0.134D-01 + Coeff-Com: -0.138D+00 0.113D+01 + Coeff: 0.287D-01-0.408D-01 0.853D-02-0.761D-02-0.285D-01 0.192D-01 + Coeff: 0.168D-01 0.112D-01 0.215D-01-0.303D-01 0.165D+00-0.148D+00 + Coeff: -0.504D-01 0.457D-01-0.402D-01 0.144D-01 0.966D-02 0.134D-01 + Coeff: -0.138D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=2.00D-04 DE=-2.38D-08 OVMax= 3.16D-04 + + Cycle 168 Pass 1 IDiag 3: + E= 89.1509246335308 Delta-E= -0.000000661185 Rises=F Damp=F + DIIS: error= 4.88D-05 at cycle 168 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.80D-05 + ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-01-0.636D-01 0.632D-02-0.250D-02-0.377D-01 0.185D-01 + Coeff-Com: 0.264D-01 0.489D-02 0.254D-01-0.268D-01 0.164D+00-0.142D+00 + Coeff-Com: -0.569D-01 0.329D-01-0.351D-01 0.193D-01 0.886D-02 0.128D-01 + Coeff-Com: 0.243D+01-0.144D+01 + Coeff: 0.531D-01-0.636D-01 0.632D-02-0.250D-02-0.377D-01 0.185D-01 + Coeff: 0.264D-01 0.489D-02 0.254D-01-0.268D-01 0.164D+00-0.142D+00 + Coeff: -0.569D-01 0.329D-01-0.351D-01 0.193D-01 0.886D-02 0.128D-01 + Coeff: 0.243D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.58D-06 MaxDP=2.95D-04 DE=-6.61D-07 OVMax= 4.72D-04 + + Cycle 169 Pass 1 IDiag 3: + E= 89.1509255957935 Delta-E= 0.000000962263 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 169 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-01-0.584D-02 0.124D-01-0.415D-02-0.325D-01 0.210D-01 + Coeff-Com: 0.176D-01 0.996D-02 0.267D-01-0.261D-01 0.145D+00-0.124D+00 + Coeff-Com: -0.606D-01 0.363D-01-0.350D-01 0.234D-01 0.412D-02 0.115D-01 + Coeff-Com: -0.725D+00 0.172D+01 + Coeff: -0.121D-01-0.584D-02 0.124D-01-0.415D-02-0.325D-01 0.210D-01 + Coeff: 0.176D-01 0.996D-02 0.267D-01-0.261D-01 0.145D+00-0.124D+00 + Coeff: -0.606D-01 0.363D-01-0.350D-01 0.234D-01 0.412D-02 0.115D-01 + Coeff: -0.725D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-07 MaxDP=1.81D-05 DE= 9.62D-07 OVMax= 2.79D-05 + + Cycle 170 Pass 1 IDiag 3: + E= 89.1509256389099 Delta-E= 0.000000043116 Rises=F Damp=F + DIIS: error= 4.76D-05 at cycle 170 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.76D-05 + ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-01-0.857D-01 0.105D-01-0.976D-02-0.314D-01 0.216D-01 + Coeff-Com: 0.153D-01 0.114D-01 0.203D-01-0.312D-01 0.175D+00-0.158D+00 + Coeff-Com: -0.454D-01 0.430D-01-0.399D-01 0.793D-02 0.139D-01 0.153D-01 + Coeff-Com: -0.174D+01 0.273D+01 + Coeff: 0.757D-01-0.857D-01 0.105D-01-0.976D-02-0.314D-01 0.216D-01 + Coeff: 0.153D-01 0.114D-01 0.203D-01-0.312D-01 0.175D+00-0.158D+00 + Coeff: -0.454D-01 0.430D-01-0.399D-01 0.793D-02 0.139D-01 0.153D-01 + Coeff: -0.174D+01 0.273D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=2.06D-04 DE= 4.31D-08 OVMax= 3.21D-04 + + Cycle 171 Pass 1 IDiag 3: + E= 89.1509250679592 Delta-E= -0.000000570951 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 171 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.76D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00-0.116D+00 0.900D-02-0.695D-02-0.438D-01 0.289D-01 + Coeff-Com: 0.227D-01 0.567D-02 0.240D-01-0.317D-01 0.183D+00-0.158D+00 + Coeff-Com: -0.516D-01 0.352D-01-0.427D-01 0.174D-01 0.123D-01 0.151D-01 + Coeff-Com: 0.213D+01-0.114D+01 + Coeff: 0.107D+00-0.116D+00 0.900D-02-0.695D-02-0.438D-01 0.289D-01 + Coeff: 0.227D-01 0.567D-02 0.240D-01-0.317D-01 0.183D+00-0.158D+00 + Coeff: -0.516D-01 0.352D-01-0.427D-01 0.174D-01 0.123D-01 0.151D-01 + Coeff: 0.213D+01-0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=2.06D-04 DE=-5.71D-07 OVMax= 3.33D-04 + + Cycle 172 Pass 1 IDiag 3: + E= 89.1509256464096 Delta-E= 0.000000578450 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 172 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-01 0.399D-03 0.221D-01-0.567D-02-0.411D-01 0.319D-01 + Coeff-Com: 0.121D-01 0.109D-01 0.247D-01-0.329D-01 0.190D+00-0.173D+00 + Coeff-Com: -0.268D-01 0.182D-01-0.370D-01 0.158D-01 0.911D-02 0.167D-01 + Coeff-Com: -0.719D+00 0.171D+01 + Coeff: -0.256D-01 0.399D-03 0.221D-01-0.567D-02-0.411D-01 0.319D-01 + Coeff: 0.121D-01 0.109D-01 0.247D-01-0.329D-01 0.190D+00-0.173D+00 + Coeff: -0.268D-01 0.182D-01-0.370D-01 0.158D-01 0.911D-02 0.167D-01 + Coeff: -0.719D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=8.38D-05 DE= 5.78D-07 OVMax= 1.38D-04 + + Cycle 173 Pass 1 IDiag 3: + E= 89.1509254056573 Delta-E= -0.000000240752 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 173 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.77D-05 + ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D+00 0.175D+00 0.528D-01 0.138D-02-0.515D-01 0.538D-01 + Coeff-Com: -0.170D-01 0.221D-01 0.290D-01-0.173D-01 0.162D+00-0.156D+00 + Coeff-Com: -0.309D-01 0.199D-02-0.226D-01 0.218D-01 0.278D-02 0.121D-01 + Coeff-Com: 0.518D+01-0.418D+01 + Coeff: -0.232D+00 0.175D+00 0.528D-01 0.138D-02-0.515D-01 0.538D-01 + Coeff: -0.170D-01 0.221D-01 0.290D-01-0.173D-01 0.162D+00-0.156D+00 + Coeff: -0.309D-01 0.199D-02-0.226D-01 0.218D-01 0.278D-02 0.121D-01 + Coeff: 0.518D+01-0.418D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.95D-06 MaxDP=2.34D-04 DE=-2.41D-07 OVMax= 3.86D-04 + + Cycle 174 Pass 1 IDiag 3: + E= 89.1509259954946 Delta-E= 0.000000589837 Rises=F Damp=F + DIIS: error= 4.66D-05 at cycle 174 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.66D-05 + ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-01-0.829D-01-0.677D-02 0.572D-02-0.368D-01 0.145D-01 + Coeff-Com: 0.185D-01 0.128D-01 0.232D-01-0.855D-02 0.718D-01-0.406D-01 + Coeff-Com: -0.125D+00 0.667D-01-0.229D-01 0.209D-01 0.641D-02 0.150D-02 + Coeff-Com: -0.130D+01 0.229D+01 + Coeff: 0.858D-01-0.829D-01-0.677D-02 0.572D-02-0.368D-01 0.145D-01 + Coeff: 0.185D-01 0.128D-01 0.232D-01-0.855D-02 0.718D-01-0.406D-01 + Coeff: -0.125D+00 0.667D-01-0.229D-01 0.209D-01 0.641D-02 0.150D-02 + Coeff: -0.130D+01 0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=1.30D-04 DE= 5.90D-07 OVMax= 2.07D-04 + + Cycle 175 Pass 1 IDiag 3: + E= 89.1509261301262 Delta-E= 0.000000134632 Rises=F Damp=F + DIIS: error= 4.54D-05 at cycle 175 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.54D-05 + ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01-0.213D-01 0.510D-01-0.205D-01-0.377D-01 0.617D-01 + Coeff-Com: -0.292D-01 0.147D-01 0.283D-01-0.103D-02 0.176D+00-0.166D+00 + Coeff-Com: -0.826D-01 0.553D-01-0.383D-01 0.219D-01 0.430D-02 0.974D-02 + Coeff-Com: -0.175D+01 0.274D+01 + Coeff: -0.205D-01-0.213D-01 0.510D-01-0.205D-01-0.377D-01 0.617D-01 + Coeff: -0.292D-01 0.147D-01 0.283D-01-0.103D-02 0.176D+00-0.166D+00 + Coeff: -0.826D-01 0.553D-01-0.383D-01 0.219D-01 0.430D-02 0.974D-02 + Coeff: -0.175D+01 0.274D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.22D-06 MaxDP=2.97D-04 DE= 1.35D-07 OVMax= 4.02D-04 + + Cycle 176 Pass 1 IDiag 3: + E= 89.1509257712814 Delta-E= -0.000000358845 Rises=F Damp=F + DIIS: error= 4.40D-05 at cycle 176 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.40D-05 + ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.749D-02-0.587D-02 0.883D-02-0.150D-03-0.245D-01 0.140D-01 + Coeff-Com: 0.105D-01 0.450D-02 0.272D-01-0.823D-02 0.120D+00-0.971D-01 + Coeff-Com: -0.984D-01 0.612D-01-0.265D-01 0.137D-01 0.108D-01 0.199D-02 + Coeff-Com: 0.355D+00 0.640D+00 + Coeff: -0.749D-02-0.587D-02 0.883D-02-0.150D-03-0.245D-01 0.140D-01 + Coeff: 0.105D-01 0.450D-02 0.272D-01-0.823D-02 0.120D+00-0.971D-01 + Coeff: -0.984D-01 0.612D-01-0.265D-01 0.137D-01 0.108D-01 0.199D-02 + Coeff: 0.355D+00 0.640D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.98D-04 DE=-3.59D-07 OVMax= 3.27D-04 + + Cycle 177 Pass 1 IDiag 3: + E= 89.1509252812439 Delta-E= -0.000000490038 Rises=F Damp=F + DIIS: error= 4.52D-05 at cycle 177 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.40D-05 + ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D+00 0.967D-01-0.858D-02 0.256D-01-0.201D-01-0.165D-01 + Coeff-Com: 0.282D-01-0.720D-02 0.357D-01 0.895D-02 0.273D-01 0.144D-01 + Coeff-Com: -0.162D+00 0.800D-01-0.961D-02 0.798D-02 0.168D-01-0.104D-01 + Coeff-Com: 0.255D+01-0.155D+01 + Coeff: -0.105D+00 0.967D-01-0.858D-02 0.256D-01-0.201D-01-0.165D-01 + Coeff: 0.282D-01-0.720D-02 0.357D-01 0.895D-02 0.273D-01 0.144D-01 + Coeff: -0.162D+00 0.800D-01-0.961D-02 0.798D-02 0.168D-01-0.104D-01 + Coeff: 0.255D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=3.18D-04 DE=-4.90D-07 OVMax= 5.33D-04 + + Cycle 178 Pass 1 IDiag 3: + E= 89.1509259268169 Delta-E= 0.000000645573 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 178 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.33D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-01-0.441D-01 0.160D-01-0.220D-01-0.245D-01 0.434D-01 + Coeff-Com: -0.134D-01 0.796D-02 0.410D-01 0.565D-02 0.394D-01-0.221D-01 + Coeff-Com: -0.140D+00 0.798D-01-0.240D-01 0.226D-01 0.794D-02-0.720D-02 + Coeff-Com: -0.571D+00 0.157D+01 + Coeff: 0.353D-01-0.441D-01 0.160D-01-0.220D-01-0.245D-01 0.434D-01 + Coeff: -0.134D-01 0.796D-02 0.410D-01 0.565D-02 0.394D-01-0.221D-01 + Coeff: -0.140D+00 0.798D-01-0.240D-01 0.226D-01 0.794D-02-0.720D-02 + Coeff: -0.571D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.88D-04 DE= 6.46D-07 OVMax= 2.07D-04 + + Cycle 179 Pass 1 IDiag 3: + E= 89.1509256997697 Delta-E= -0.000000227047 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 179 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-01-0.480D-01 0.164D-02-0.674D-02-0.202D-01 0.173D-01 + Coeff-Com: 0.145D-01-0.685D-03 0.186D-01-0.696D-02 0.134D+00-0.106D+00 + Coeff-Com: -0.907D-01 0.550D-01-0.220D-01 0.102D-01 0.119D-01 0.146D-02 + Coeff-Com: -0.651D-01 0.106D+01 + Coeff: 0.404D-01-0.480D-01 0.164D-02-0.674D-02-0.202D-01 0.173D-01 + Coeff: 0.145D-01-0.685D-03 0.186D-01-0.696D-02 0.134D+00-0.106D+00 + Coeff: -0.907D-01 0.550D-01-0.220D-01 0.102D-01 0.119D-01 0.146D-02 + Coeff: -0.651D-01 0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.07D-04 DE=-2.27D-07 OVMax= 2.78D-04 + + Cycle 180 Pass 1 IDiag 3: + E= 89.1509250885028 Delta-E= -0.000000611267 Rises=F Damp=F + DIIS: error= 4.38D-05 at cycle 180 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.29D-05 + ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D+00-0.117D+00-0.145D-01 0.165D-01-0.335D-01 0.339D-02 + Coeff-Com: 0.397D-01-0.151D-01 0.172D-01 0.142D-01 0.960D-01-0.606D-01 + Coeff-Com: -0.122D+00 0.483D-01-0.634D-02 0.639D-02 0.194D-01-0.659D-02 + Coeff-Com: 0.301D+01-0.201D+01 + Coeff: 0.116D+00-0.117D+00-0.145D-01 0.165D-01-0.335D-01 0.339D-02 + Coeff: 0.397D-01-0.151D-01 0.172D-01 0.142D-01 0.960D-01-0.606D-01 + Coeff: -0.122D+00 0.483D-01-0.634D-02 0.639D-02 0.194D-01-0.659D-02 + Coeff: 0.301D+01-0.201D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=4.22D-04 DE=-6.11D-07 OVMax= 5.99D-04 + + Cycle 181 Pass 1 IDiag 3: + E= 89.1509263479584 Delta-E= 0.000001259456 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 181 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.635D-01 0.358D-01 0.296D-01-0.114D-01-0.370D-01 0.520D-01 + Coeff-Com: -0.185D-01 0.388D-02 0.342D-01 0.554D-02 0.128D+00-0.115D+00 + Coeff-Com: -0.106D+00 0.678D-01-0.276D-01 0.245D-01 0.133D-02-0.536D-03 + Coeff-Com: -0.517D+00 0.151D+01 + Coeff: -0.635D-01 0.358D-01 0.296D-01-0.114D-01-0.370D-01 0.520D-01 + Coeff: -0.185D-01 0.388D-02 0.342D-01 0.554D-02 0.128D+00-0.115D+00 + Coeff: -0.106D+00 0.678D-01-0.276D-01 0.245D-01 0.133D-02-0.536D-03 + Coeff: -0.517D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=3.93D-05 DE= 1.26D-06 OVMax= 6.75D-05 + + Cycle 182 Pass 1 IDiag 3: + E= 89.1509264082906 Delta-E= 0.000000060332 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 182 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.127D+00-0.859D-02-0.326D-02-0.180D-01-0.110D-02 + Coeff-Com: 0.315D-01 0.825D-03 0.558D-02-0.229D-01 0.164D+00-0.142D+00 + Coeff-Com: -0.386D-01 0.332D-01-0.295D-01 0.101D-01 0.143D-01 0.570D-02 + Coeff-Com: -0.397D+00 0.139D+01 + Coeff: 0.131D+00-0.127D+00-0.859D-02-0.326D-02-0.180D-01-0.110D-02 + Coeff: 0.315D-01 0.825D-03 0.558D-02-0.229D-01 0.164D+00-0.142D+00 + Coeff: -0.386D-01 0.332D-01-0.295D-01 0.101D-01 0.143D-01 0.570D-02 + Coeff: -0.397D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.77D-04 DE= 6.03D-08 OVMax= 2.85D-04 + + Cycle 183 Pass 1 IDiag 3: + E= 89.1509258542137 Delta-E= -0.000000554077 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 183 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.20D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D+00-0.337D+00-0.330D-01 0.116D-01-0.423D-01 0.162D-02 + Coeff-Com: 0.533D-01-0.149D-01 0.104D-01-0.627D-02 0.145D+00-0.110D+00 + Coeff-Com: -0.750D-01 0.259D-01-0.214D-01 0.120D-01 0.201D-01-0.340D-03 + Coeff-Com: 0.304D+01-0.204D+01 + Coeff: 0.362D+00-0.337D+00-0.330D-01 0.116D-01-0.423D-01 0.162D-02 + Coeff: 0.533D-01-0.149D-01 0.104D-01-0.627D-02 0.145D+00-0.110D+00 + Coeff: -0.750D-01 0.259D-01-0.214D-01 0.120D-01 0.201D-01-0.340D-03 + Coeff: 0.304D+01-0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.40D-06 MaxDP=3.55D-04 DE=-5.54D-07 OVMax= 5.70D-04 + + Cycle 184 Pass 1 IDiag 3: + E= 89.1509269840981 Delta-E= 0.000001129884 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 184 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.11D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D+00 0.143D+00 0.411D-01-0.599D-02-0.358D-01 0.413D-01 + Coeff-Com: -0.110D-01 0.929D-02 0.245D-01-0.662D-02 0.160D+00-0.144D+00 + Coeff-Com: -0.712D-01 0.430D-01-0.273D-01 0.281D-01-0.162D-02 0.377D-02 + Coeff-Com: -0.431D+00 0.143D+01 + Coeff: -0.186D+00 0.143D+00 0.411D-01-0.599D-02-0.358D-01 0.413D-01 + Coeff: -0.110D-01 0.929D-02 0.245D-01-0.662D-02 0.160D+00-0.144D+00 + Coeff: -0.712D-01 0.430D-01-0.273D-01 0.281D-01-0.162D-02 0.377D-02 + Coeff: -0.431D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=4.19D-05 DE= 1.13D-06 OVMax= 5.35D-05 + + Cycle 185 Pass 1 IDiag 3: + E= 89.1509268883337 Delta-E= -0.000000095764 Rises=F Damp=F + DIIS: error= 4.13D-05 at cycle 185 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.11D-05 + ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.111D+00-0.506D-02-0.687D-02-0.190D-01 0.627D-02 + Coeff-Com: 0.227D-01 0.107D-02 0.124D-01-0.171D-01 0.151D+00-0.127D+00 + Coeff-Com: -0.632D-01 0.484D-01-0.312D-01 0.134D-01 0.122D-01 0.429D-02 + Coeff-Com: -0.493D-01 0.104D+01 + Coeff: 0.114D+00-0.111D+00-0.506D-02-0.687D-02-0.190D-01 0.627D-02 + Coeff: 0.227D-01 0.107D-02 0.124D-01-0.171D-01 0.151D+00-0.127D+00 + Coeff: -0.632D-01 0.484D-01-0.312D-01 0.134D-01 0.122D-01 0.429D-02 + Coeff: -0.493D-01 0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.87D-04 DE=-9.58D-08 OVMax= 2.70D-04 + + Cycle 186 Pass 1 IDiag 3: + E= 89.1509263095995 Delta-E= -0.000000578734 Rises=F Damp=F + DIIS: error= 4.22D-05 at cycle 186 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.13D-05 + ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.283D+00-0.338D-01 0.252D-02-0.347D-01-0.772D-03 + Coeff-Com: 0.506D-01-0.129D-01 0.130D-01-0.625D-02 0.126D+00-0.919D-01 + Coeff-Com: -0.857D-01 0.420D-01-0.252D-01 0.152D-01 0.162D-01 0.559D-03 + Coeff-Com: 0.281D+01-0.181D+01 + Coeff: 0.313D+00-0.283D+00-0.338D-01 0.252D-02-0.347D-01-0.772D-03 + Coeff: 0.506D-01-0.129D-01 0.130D-01-0.625D-02 0.126D+00-0.919D-01 + Coeff: -0.857D-01 0.420D-01-0.252D-01 0.152D-01 0.162D-01 0.559D-03 + Coeff: 0.281D+01-0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=3.44D-04 DE=-5.79D-07 OVMax= 5.32D-04 + + Cycle 187 Pass 1 IDiag 3: + E= 89.1509273794172 Delta-E= 0.000001069818 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 187 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.870D-01 0.311D-01-0.140D-02-0.342D-01 0.337D-01 + Coeff-Com: -0.496D-02 0.642D-02 0.227D-01-0.708D-02 0.143D+00-0.122D+00 + Coeff-Com: -0.823D-01 0.527D-01-0.306D-01 0.260D-01 0.964D-03 0.400D-02 + Coeff-Com: -0.509D+00 0.150D+01 + Coeff: -0.120D+00 0.870D-01 0.311D-01-0.140D-02-0.342D-01 0.337D-01 + Coeff: -0.496D-02 0.642D-02 0.227D-01-0.708D-02 0.143D+00-0.122D+00 + Coeff: -0.823D-01 0.527D-01-0.306D-01 0.260D-01 0.964D-03 0.400D-02 + Coeff: -0.509D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.86D-05 DE= 1.07D-06 OVMax= 3.49D-05 + + Cycle 188 Pass 1 IDiag 3: + E= 89.1509273496949 Delta-E= -0.000000029722 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 188 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.06D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 2.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00-0.126D+00-0.466D-02-0.958D-02-0.209D-01 0.976D-02 + Coeff-Com: 0.224D-01 0.336D-02 0.104D-01-0.196D-01 0.147D+00-0.129D+00 + Coeff-Com: -0.480D-01 0.422D-01-0.325D-01 0.129D-01 0.124D-01 0.606D-02 + Coeff-Com: -0.260D+00 0.125D+01 + Coeff: 0.130D+00-0.126D+00-0.466D-02-0.958D-02-0.209D-01 0.976D-02 + Coeff: 0.224D-01 0.336D-02 0.104D-01-0.196D-01 0.147D+00-0.129D+00 + Coeff: -0.480D-01 0.422D-01-0.325D-01 0.129D-01 0.124D-01 0.606D-02 + Coeff: -0.260D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.87D-04 DE=-2.97D-08 OVMax= 2.66D-04 + + Cycle 189 Pass 1 IDiag 3: + E= 89.1509267751708 Delta-E= -0.000000574524 Rises=F Damp=F + DIIS: error= 4.16D-05 at cycle 189 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.07D-05 + ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.273D+00-0.216D-01 0.173D-03-0.415D-01 0.152D-01 + Coeff-Com: 0.361D-01-0.831D-02 0.142D-01-0.101D-01 0.132D+00-0.104D+00 + Coeff-Com: -0.673D-01 0.328D-01-0.279D-01 0.167D-01 0.149D-01 0.347D-02 + Coeff-Com: 0.275D+01-0.176D+01 + Coeff: 0.294D+00-0.273D+00-0.216D-01 0.173D-03-0.415D-01 0.152D-01 + Coeff: 0.361D-01-0.831D-02 0.142D-01-0.101D-01 0.132D+00-0.104D+00 + Coeff: -0.673D-01 0.328D-01-0.279D-01 0.167D-01 0.149D-01 0.347D-02 + Coeff: 0.275D+01-0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=3.35D-04 DE=-5.75D-07 OVMax= 5.08D-04 + + Cycle 190 Pass 1 IDiag 3: + E= 89.1509278063222 Delta-E= 0.000001031151 Rises=F Damp=F + DIIS: error= 4.01D-05 at cycle 190 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.01D-05 + ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D+00 0.777D-01 0.301D-01-0.383D-02-0.358D-01 0.350D-01 + Coeff-Com: -0.230D-02 0.805D-02 0.209D-01-0.948D-02 0.143D+00-0.128D+00 + Coeff-Com: -0.553D-01 0.290D-01-0.240D-01 0.225D-01 0.306D-02 0.496D-02 + Coeff-Com: -0.496D+00 0.149D+01 + Coeff: -0.110D+00 0.777D-01 0.301D-01-0.383D-02-0.358D-01 0.350D-01 + Coeff: -0.230D-02 0.805D-02 0.209D-01-0.948D-02 0.143D+00-0.128D+00 + Coeff: -0.553D-01 0.290D-01-0.240D-01 0.225D-01 0.306D-02 0.496D-02 + Coeff: -0.496D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=2.17D-05 DE= 1.03D-06 OVMax= 2.89D-05 + + Cycle 191 Pass 1 IDiag 3: + E= 89.1509277501700 Delta-E= -0.000000056152 Rises=F Damp=F + DIIS: error= 4.02D-05 at cycle 191 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.01D-05 + ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-01-0.963D-01-0.493D-03-0.892D-02-0.207D-01 0.104D-01 + Coeff-Com: 0.195D-01 0.391D-02 0.127D-01-0.199D-01 0.147D+00-0.125D+00 + Coeff-Com: -0.599D-01 0.512D-01-0.361D-01 0.159D-01 0.105D-01 0.608D-02 + Coeff-Com: -0.126D+00 0.112D+01 + Coeff: 0.962D-01-0.963D-01-0.493D-03-0.892D-02-0.207D-01 0.104D-01 + Coeff: 0.195D-01 0.391D-02 0.127D-01-0.199D-01 0.147D+00-0.125D+00 + Coeff: -0.599D-01 0.512D-01-0.361D-01 0.159D-01 0.105D-01 0.608D-02 + Coeff: -0.126D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.98D-06 MaxDP=1.86D-04 DE=-5.62D-08 OVMax= 2.68D-04 + + Cycle 192 Pass 1 IDiag 3: + E= 89.1509271802015 Delta-E= -0.000000569969 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 192 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.02D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 2.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D+00-0.195D+00-0.131D-01-0.995D-03-0.397D-01 0.149D-01 + Coeff-Com: 0.333D-01-0.632D-02 0.168D-01-0.127D-01 0.130D+00-0.998D-01 + Coeff-Com: -0.751D-01 0.420D-01-0.322D-01 0.194D-01 0.125D-01 0.394D-02 + Coeff-Com: 0.265D+01-0.165D+01 + Coeff: 0.207D+00-0.195D+00-0.131D-01-0.995D-03-0.397D-01 0.149D-01 + Coeff: 0.333D-01-0.632D-02 0.168D-01-0.127D-01 0.130D+00-0.998D-01 + Coeff: -0.751D-01 0.420D-01-0.322D-01 0.194D-01 0.125D-01 0.394D-02 + Coeff: 0.265D+01-0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=3.13D-04 DE=-5.70D-07 OVMax= 4.76D-04 + + Cycle 193 Pass 1 IDiag 3: + E= 89.1509281417975 Delta-E= 0.000000961596 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 193 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 2.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-01 0.321D-01 0.225D-01-0.594D-02-0.324D-01 0.317D-01 + Coeff-Com: 0.633D-03 0.838D-02 0.209D-01-0.128D-01 0.137D+00-0.117D+00 + Coeff-Com: -0.650D-01 0.390D-01-0.290D-01 0.233D-01 0.440D-02 0.412D-02 + Coeff-Com: -0.562D+00 0.156D+01 + Coeff: -0.562D-01 0.321D-01 0.225D-01-0.594D-02-0.324D-01 0.317D-01 + Coeff: 0.633D-03 0.838D-02 0.209D-01-0.128D-01 0.137D+00-0.117D+00 + Coeff: -0.650D-01 0.390D-01-0.290D-01 0.233D-01 0.440D-02 0.412D-02 + Coeff: -0.562D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.38D-05 DE= 9.62D-07 OVMax= 2.23D-05 + + Cycle 194 Pass 1 IDiag 3: + E= 89.1509281221088 Delta-E= -0.000000019689 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 194 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.991D-01-0.991D-01-0.122D-02-0.658D-02-0.226D-01 0.992D-02 + Coeff-Com: 0.208D-01 0.466D-02 0.126D-01-0.213D-01 0.143D+00-0.125D+00 + Coeff-Com: -0.569D-01 0.534D-01-0.379D-01 0.156D-01 0.101D-01 0.760D-02 + Coeff-Com: -0.326D+00 0.132D+01 + Coeff: 0.991D-01-0.991D-01-0.122D-02-0.658D-02-0.226D-01 0.992D-02 + Coeff: 0.208D-01 0.466D-02 0.126D-01-0.213D-01 0.143D+00-0.125D+00 + Coeff: -0.569D-01 0.534D-01-0.379D-01 0.156D-01 0.101D-01 0.760D-02 + Coeff: -0.326D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.03D-06 MaxDP=1.85D-04 DE=-1.97D-08 OVMax= 2.63D-04 + + Cycle 195 Pass 1 IDiag 3: + E= 89.1509275576473 Delta-E= -0.000000564462 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 195 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.98D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 2.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D+00-0.196D+00-0.114D-01 0.350D-03-0.400D-01 0.172D-01 + Coeff-Com: 0.297D-01-0.423D-02 0.166D-01-0.146D-01 0.129D+00-0.101D+00 + Coeff-Com: -0.790D-01 0.544D-01-0.396D-01 0.219D-01 0.107D-01 0.604D-02 + Coeff-Com: 0.258D+01-0.159D+01 + Coeff: 0.206D+00-0.196D+00-0.114D-01 0.350D-03-0.400D-01 0.172D-01 + Coeff: 0.297D-01-0.423D-02 0.166D-01-0.146D-01 0.129D+00-0.101D+00 + Coeff: -0.790D-01 0.544D-01-0.396D-01 0.219D-01 0.107D-01 0.604D-02 + Coeff: 0.258D+01-0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.64D-06 MaxDP=3.01D-04 DE=-5.64D-07 OVMax= 4.47D-04 + + Cycle 196 Pass 1 IDiag 1: + E= 89.1509284713156 Delta-E= 0.000000913668 Rises=F Damp=F + DIIS: error= 3.94D-05 at cycle 196 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.94D-05 + ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.325D-01 0.230D-01-0.277D-02-0.331D-01 0.284D-01 + Coeff-Com: 0.192D-02 0.825D-02 0.206D-01-0.137D-01 0.139D+00-0.122D+00 + Coeff-Com: -0.594D-01 0.369D-01-0.292D-01 0.223D-01 0.402D-02 0.626D-02 + Coeff-Com: -0.579D+00 0.157D+01 + Coeff: -0.572D-01 0.325D-01 0.230D-01-0.277D-02-0.331D-01 0.284D-01 + Coeff: 0.192D-02 0.825D-02 0.206D-01-0.137D-01 0.139D+00-0.122D+00 + Coeff: -0.594D-01 0.369D-01-0.292D-01 0.223D-01 0.402D-02 0.626D-02 + Coeff: -0.579D+00 0.157D+01 + RMSDP=2.19D-07 MaxDP=1.11D-05 DE= 9.14D-07 OVMax= 4.47D-04 + + Cycle 197 Pass 1 IDiag 3: + E= 89.1509284431677 Delta-E= -0.000000028148 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 197 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.94D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.803D-01-0.830D-01 0.191D-02-0.693D-02-0.222D-01 0.106D-01 + Coeff-Com: 0.183D-01 0.606D-02 0.150D-01-0.222D-01 0.142D+00-0.124D+00 + Coeff-Com: -0.588D-01 0.541D-01-0.377D-01 0.161D-01 0.946D-02 0.776D-02 + Coeff-Com: -0.272D+00 0.127D+01 + Coeff: 0.803D-01-0.830D-01 0.191D-02-0.693D-02-0.222D-01 0.106D-01 + Coeff: 0.183D-01 0.606D-02 0.150D-01-0.222D-01 0.142D+00-0.124D+00 + Coeff: -0.588D-01 0.541D-01-0.377D-01 0.161D-01 0.946D-02 0.776D-02 + Coeff: -0.272D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.85D-04 DE=-2.81D-08 OVMax= 2.68D-04 + + Cycle 198 Pass 1 IDiag 3: + E= 89.1509278801468 Delta-E= -0.000000563021 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 198 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.95D-05 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00-0.130D+00-0.108D-03-0.678D-03-0.382D-01 0.168D-01 + Coeff-Com: 0.246D-01-0.988D-03 0.190D-01-0.154D-01 0.134D+00-0.112D+00 + Coeff-Com: -0.668D-01 0.421D-01-0.332D-01 0.192D-01 0.107D-01 0.638D-02 + Coeff-Com: 0.249D+01-0.149D+01 + Coeff: 0.130D+00-0.130D+00-0.108D-03-0.678D-03-0.382D-01 0.168D-01 + Coeff: 0.246D-01-0.988D-03 0.190D-01-0.154D-01 0.134D+00-0.112D+00 + Coeff: -0.668D-01 0.421D-01-0.332D-01 0.192D-01 0.107D-01 0.638D-02 + Coeff: 0.249D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=2.80D-04 DE=-5.63D-07 OVMax= 4.24D-04 + + Cycle 199 Pass 1 IDiag 3: + E= 89.1509287355684 Delta-E= 0.000000855422 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 199 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-01 0.449D-02 0.188D-01-0.209D-02-0.324D-01 0.245D-01 + Coeff-Com: 0.538D-02 0.813D-02 0.211D-01-0.154D-01 0.136D+00-0.119D+00 + Coeff-Com: -0.676D-01 0.469D-01-0.319D-01 0.226D-01 0.432D-02 0.605D-02 + Coeff-Com: -0.641D+00 0.164D+01 + Coeff: -0.245D-01 0.449D-02 0.188D-01-0.209D-02-0.324D-01 0.245D-01 + Coeff: 0.538D-02 0.813D-02 0.211D-01-0.154D-01 0.136D+00-0.119D+00 + Coeff: -0.676D-01 0.469D-01-0.319D-01 0.226D-01 0.432D-02 0.605D-02 + Coeff: -0.641D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=1.43D-05 DE= 8.55D-07 OVMax= 2.24D-05 + + Cycle 200 Pass 1 IDiag 3: + E= 89.1509287312829 Delta-E= -0.000000004286 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 200 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.952D-01-0.959D-01 0.563D-03-0.892D-02-0.223D-01 0.113D-01 + Coeff-Com: 0.198D-01 0.608D-02 0.142D-01-0.235D-01 0.139D+00-0.121D+00 + Coeff-Com: -0.562D-01 0.533D-01-0.390D-01 0.154D-01 0.990D-02 0.865D-02 + Coeff-Com: -0.618D+00 0.161D+01 + Coeff: 0.952D-01-0.959D-01 0.563D-03-0.892D-02-0.223D-01 0.113D-01 + Coeff: 0.198D-01 0.608D-02 0.142D-01-0.235D-01 0.139D+00-0.121D+00 + Coeff: -0.562D-01 0.533D-01-0.390D-01 0.154D-01 0.990D-02 0.865D-02 + Coeff: -0.618D+00 0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.05D-06 MaxDP=1.83D-04 DE=-4.29D-09 OVMax= 2.68D-04 + + Cycle 201 Pass 1 IDiag 3: + E= 89.1509281775161 Delta-E= -0.000000553767 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 201 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.91D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D+00-0.162D+00-0.432D-02-0.292D-02-0.367D-01 0.174D-01 + Coeff-Com: 0.252D-01-0.265D-04 0.170D-01-0.166D-01 0.130D+00-0.108D+00 + Coeff-Com: -0.693D-01 0.491D-01-0.375D-01 0.198D-01 0.104D-01 0.736D-02 + Coeff-Com: 0.241D+01-0.142D+01 + Coeff: 0.167D+00-0.162D+00-0.432D-02-0.292D-02-0.367D-01 0.174D-01 + Coeff: 0.252D-01-0.265D-04 0.170D-01-0.166D-01 0.130D+00-0.108D+00 + Coeff: -0.693D-01 0.491D-01-0.375D-01 0.198D-01 0.104D-01 0.736D-02 + Coeff: 0.241D+01-0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=2.64D-04 DE=-5.54D-07 OVMax= 3.86D-04 + + Cycle 202 Pass 1 IDiag 3: + E= 89.1509289728792 Delta-E= 0.000000795363 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 202 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.332D-01 0.128D-01 0.192D-01-0.436D-02-0.295D-01 0.225D-01 + Coeff-Com: 0.662D-02 0.847D-02 0.209D-01-0.175D-01 0.136D+00-0.118D+00 + Coeff-Com: -0.601D-01 0.401D-01-0.310D-01 0.209D-01 0.489D-02 0.765D-02 + Coeff-Com: -0.662D+00 0.166D+01 + Coeff: -0.332D-01 0.128D-01 0.192D-01-0.436D-02-0.295D-01 0.225D-01 + Coeff: 0.662D-02 0.847D-02 0.209D-01-0.175D-01 0.136D+00-0.118D+00 + Coeff: -0.601D-01 0.401D-01-0.310D-01 0.209D-01 0.489D-02 0.765D-02 + Coeff: -0.662D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=8.69D-06 DE= 7.95D-07 OVMax= 1.44D-05 + + Cycle 203 Pass 1 IDiag 3: + E= 89.1509289478427 Delta-E= -0.000000025037 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 203 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.88D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.611D-01-0.664D-01 0.524D-02-0.863D-02-0.228D-01 0.135D-01 + Coeff-Com: 0.160D-01 0.736D-02 0.162D-01-0.235D-01 0.140D+00-0.121D+00 + Coeff-Com: -0.618D-01 0.574D-01-0.405D-01 0.178D-01 0.790D-02 0.853D-02 + Coeff-Com: -0.230D+00 0.122D+01 + Coeff: 0.611D-01-0.664D-01 0.524D-02-0.863D-02-0.228D-01 0.135D-01 + Coeff: 0.160D-01 0.736D-02 0.162D-01-0.235D-01 0.140D+00-0.121D+00 + Coeff: -0.618D-01 0.574D-01-0.405D-01 0.178D-01 0.790D-02 0.853D-02 + Coeff: -0.230D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=1.83D-04 DE=-2.50D-08 OVMax= 2.67D-04 + + Cycle 204 Pass 1 IDiag 3: + E= 89.1509283911082 Delta-E= -0.000000556734 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 204 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.89D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.937D-01-0.976D-01 0.528D-02-0.492D-02-0.354D-01 0.196D-01 + Coeff-Com: 0.195D-01 0.276D-02 0.198D-01-0.187D-01 0.136D+00-0.112D+00 + Coeff-Com: -0.729D-01 0.539D-01-0.394D-01 0.220D-01 0.749D-02 0.806D-02 + Coeff-Com: 0.238D+01-0.139D+01 + Coeff: 0.937D-01-0.976D-01 0.528D-02-0.492D-02-0.354D-01 0.196D-01 + Coeff: 0.195D-01 0.276D-02 0.198D-01-0.187D-01 0.136D+00-0.112D+00 + Coeff: -0.729D-01 0.539D-01-0.394D-01 0.220D-01 0.749D-02 0.806D-02 + Coeff: 0.238D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.08D-06 MaxDP=2.57D-04 DE=-5.57D-07 OVMax= 3.88D-04 + + Cycle 205 Pass 1 IDiag 3: + E= 89.1509291734428 Delta-E= 0.000000782335 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 205 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.87D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-03-0.151D-01 0.149D-01-0.532D-02-0.276D-01 0.188D-01 + Coeff-Com: 0.102D-01 0.792D-02 0.207D-01-0.181D-01 0.131D+00-0.111D+00 + Coeff-Com: -0.722D-01 0.531D-01-0.348D-01 0.217D-01 0.539D-02 0.653D-02 + Coeff-Com: -0.717D+00 0.171D+01 + Coeff: -0.159D-03-0.151D-01 0.149D-01-0.532D-02-0.276D-01 0.188D-01 + Coeff: 0.102D-01 0.792D-02 0.207D-01-0.181D-01 0.131D+00-0.111D+00 + Coeff: -0.722D-01 0.531D-01-0.348D-01 0.217D-01 0.539D-02 0.653D-02 + Coeff: -0.717D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.21D-05 DE= 7.82D-07 OVMax= 1.84D-05 + + Cycle 206 Pass 1 IDiag 3: + E= 89.1509291870243 Delta-E= 0.000000013581 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 206 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.836D-01 0.239D-02-0.926D-02-0.252D-01 0.162D-01 + Coeff-Com: 0.177D-01 0.761D-02 0.148D-01-0.255D-01 0.138D+00-0.120D+00 + Coeff-Com: -0.580D-01 0.593D-01-0.437D-01 0.169D-01 0.810D-02 0.103D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff: 0.806D-01-0.836D-01 0.239D-02-0.926D-02-0.252D-01 0.162D-01 + Coeff: 0.177D-01 0.761D-02 0.148D-01-0.255D-01 0.138D+00-0.120D+00 + Coeff: -0.580D-01 0.593D-01-0.437D-01 0.169D-01 0.810D-02 0.103D-01 + Coeff: -0.114D+01 0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-06 MaxDP=1.77D-04 DE= 1.36D-08 OVMax= 2.77D-04 + + Cycle 207 Pass 1 IDiag 3: + E= 89.1509286563914 Delta-E= -0.000000530633 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 207 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00-0.130D+00 0.195D-02-0.576D-02-0.367D-01 0.220D-01 + Coeff-Com: 0.212D-01 0.236D-02 0.173D-01-0.198D-01 0.136D+00-0.113D+00 + Coeff-Com: -0.700D-01 0.563D-01-0.446D-01 0.231D-01 0.793D-02 0.922D-02 + Coeff-Com: 0.229D+01-0.130D+01 + Coeff: 0.129D+00-0.130D+00 0.195D-02-0.576D-02-0.367D-01 0.220D-01 + Coeff: 0.212D-01 0.236D-02 0.173D-01-0.198D-01 0.136D+00-0.113D+00 + Coeff: -0.700D-01 0.563D-01-0.446D-01 0.231D-01 0.793D-02 0.922D-02 + Coeff: 0.229D+01-0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=2.30D-04 DE=-5.31D-07 OVMax= 3.14D-04 + + Cycle 208 Pass 1 IDiag 3: + E= 89.1509293354775 Delta-E= 0.000000679086 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 208 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.86D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.242D-02 0.195D-01-0.410D-02-0.336D-01 0.237D-01 + Coeff-Com: 0.989D-02 0.716D-02 0.197D-01-0.201D-01 0.140D+00-0.123D+00 + Coeff-Com: -0.582D-01 0.465D-01-0.379D-01 0.215D-01 0.492D-02 0.979D-02 + Coeff-Com: -0.735D+00 0.173D+01 + Coeff: -0.221D-01 0.242D-02 0.195D-01-0.410D-02-0.336D-01 0.237D-01 + Coeff: 0.989D-02 0.716D-02 0.197D-01-0.201D-01 0.140D+00-0.123D+00 + Coeff: -0.582D-01 0.465D-01-0.379D-01 0.215D-01 0.492D-02 0.979D-02 + Coeff: -0.735D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.77D-07 MaxDP=2.04D-05 DE= 6.79D-07 OVMax= 3.46D-05 + + Cycle 209 Pass 1 IDiag 3: + E= 89.1509292847759 Delta-E= -0.000000050702 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 209 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.86D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.290D-01 0.202D-01-0.588D-02-0.256D-01 0.196D-01 + Coeff-Com: 0.656D-02 0.104D-01 0.184D-01-0.215D-01 0.140D+00-0.126D+00 + Coeff-Com: -0.551D-01 0.489D-01-0.362D-01 0.188D-01 0.485D-02 0.909D-02 + Coeff-Com: 0.148D+01-0.482D+00 + Coeff: -0.502D-01 0.290D-01 0.202D-01-0.588D-02-0.256D-01 0.196D-01 + Coeff: 0.656D-02 0.104D-01 0.184D-01-0.215D-01 0.140D+00-0.126D+00 + Coeff: -0.551D-01 0.489D-01-0.362D-01 0.188D-01 0.485D-02 0.909D-02 + Coeff: 0.148D+01-0.482D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.53D-06 MaxDP=1.65D-04 DE=-5.07D-08 OVMax= 2.21D-04 + + Cycle 210 Pass 1 IDiag 3: + E= 89.1509288089828 Delta-E= -0.000000475793 Rises=F Damp=F + DIIS: error= 3.93D-05 at cycle 210 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-01-0.278D-01 0.124D-01-0.496D-02-0.311D-01 0.205D-01 + Coeff-Com: 0.132D-01 0.719D-02 0.199D-01-0.220D-01 0.134D+00-0.113D+00 + Coeff-Com: -0.633D-01 0.499D-01-0.396D-01 0.229D-01 0.468D-02 0.914D-02 + Coeff-Com: 0.250D+01-0.151D+01 + Coeff: 0.148D-01-0.278D-01 0.124D-01-0.496D-02-0.311D-01 0.205D-01 + Coeff: 0.132D-01 0.719D-02 0.199D-01-0.220D-01 0.134D+00-0.113D+00 + Coeff: -0.633D-01 0.499D-01-0.396D-01 0.229D-01 0.468D-02 0.914D-02 + Coeff: 0.250D+01-0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.35D-04 DE=-4.76D-07 OVMax= 2.95D-04 + + Cycle 211 Pass 1 IDiag 3: + E= 89.1509294554126 Delta-E= 0.000000646430 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 211 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.86D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.605D-02-0.892D-02 0.131D-01-0.576D-02-0.260D-01 0.182D-01 + Coeff-Com: 0.113D-01 0.941D-02 0.198D-01-0.214D-01 0.135D+00-0.118D+00 + Coeff-Com: -0.676D-01 0.586D-01-0.399D-01 0.229D-01 0.283D-02 0.841D-02 + Coeff-Com: -0.828D+00 0.182D+01 + Coeff: -0.605D-02-0.892D-02 0.131D-01-0.576D-02-0.260D-01 0.182D-01 + Coeff: 0.113D-01 0.941D-02 0.198D-01-0.214D-01 0.135D+00-0.118D+00 + Coeff: -0.676D-01 0.586D-01-0.399D-01 0.229D-01 0.283D-02 0.841D-02 + Coeff: -0.828D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.03D-07 MaxDP=1.76D-05 DE= 6.46D-07 OVMax= 3.08D-05 + + Cycle 212 Pass 1 IDiag 3: + E= 89.1509294452280 Delta-E= -0.000000010185 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 212 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.86D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.331D-01 0.867D-02-0.926D-02-0.207D-01 0.137D-01 + Coeff-Com: 0.137D-01 0.920D-02 0.179D-01-0.258D-01 0.137D+00-0.118D+00 + Coeff-Com: -0.603D-01 0.568D-01-0.392D-01 0.177D-01 0.654D-02 0.837D-02 + Coeff-Com: 0.167D+00 0.827D+00 + Coeff: 0.236D-01-0.331D-01 0.867D-02-0.926D-02-0.207D-01 0.137D-01 + Coeff: 0.137D-01 0.920D-02 0.179D-01-0.258D-01 0.137D+00-0.118D+00 + Coeff: -0.603D-01 0.568D-01-0.392D-01 0.177D-01 0.654D-02 0.837D-02 + Coeff: 0.167D+00 0.827D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=1.84D-04 DE=-1.02D-08 OVMax= 2.62D-04 + + Cycle 213 Pass 1 IDiag 3: + E= 89.1509288999869 Delta-E= -0.000000545241 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 213 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.88D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-01-0.536D-01 0.772D-02-0.659D-02-0.287D-01 0.177D-01 + Coeff-Com: 0.159D-01 0.718D-02 0.196D-01-0.229D-01 0.122D+00-0.101D+00 + Coeff-Com: -0.651D-01 0.508D-01-0.382D-01 0.217D-01 0.519D-02 0.822D-02 + Coeff-Com: 0.243D+01-0.143D+01 + Coeff: 0.457D-01-0.536D-01 0.772D-02-0.659D-02-0.287D-01 0.177D-01 + Coeff: 0.159D-01 0.718D-02 0.196D-01-0.229D-01 0.122D+00-0.101D+00 + Coeff: -0.651D-01 0.508D-01-0.382D-01 0.217D-01 0.519D-02 0.822D-02 + Coeff: 0.243D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=2.67D-04 DE=-5.45D-07 OVMax= 3.84D-04 + + Cycle 214 Pass 1 IDiag 3: + E= 89.1509296836675 Delta-E= 0.000000783681 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 214 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.908D-03-0.131D-01 0.135D-01-0.787D-02-0.257D-01 0.208D-01 + Coeff-Com: 0.854D-02 0.106D-01 0.212D-01-0.227D-01 0.114D+00-0.942D-01 + Coeff-Com: -0.684D-01 0.545D-01-0.382D-01 0.240D-01 0.177D-02 0.761D-02 + Coeff-Com: -0.722D+00 0.172D+01 + Coeff: -0.908D-03-0.131D-01 0.135D-01-0.787D-02-0.257D-01 0.208D-01 + Coeff: 0.854D-02 0.106D-01 0.212D-01-0.227D-01 0.114D+00-0.942D-01 + Coeff: -0.684D-01 0.545D-01-0.382D-01 0.240D-01 0.177D-02 0.761D-02 + Coeff: -0.722D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=1.16D-05 DE= 7.84D-07 OVMax= 2.09D-05 + + Cycle 215 Pass 1 IDiag 3: + E= 89.1509297082457 Delta-E= 0.000000024578 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 215 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.681D-01-0.714D-01 0.179D-02-0.847D-02-0.216D-01 0.963D-02 + Coeff-Com: 0.218D-01 0.638D-02 0.171D-01-0.279D-01 0.140D+00-0.121D+00 + Coeff-Com: -0.562D-01 0.550D-01-0.395D-01 0.135D-01 0.101D-01 0.950D-02 + Coeff-Com: -0.135D+01 0.234D+01 + Coeff: 0.681D-01-0.714D-01 0.179D-02-0.847D-02-0.216D-01 0.963D-02 + Coeff: 0.218D-01 0.638D-02 0.171D-01-0.279D-01 0.140D+00-0.121D+00 + Coeff: -0.562D-01 0.550D-01-0.395D-01 0.135D-01 0.101D-01 0.950D-02 + Coeff: -0.135D+01 0.234D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.82D-04 DE= 2.46D-08 OVMax= 2.86D-04 + + Cycle 216 Pass 1 IDiag 3: + E= 89.1509291998327 Delta-E= -0.000000508413 Rises=F Damp=F + DIIS: error= 3.92D-05 at cycle 216 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.104D+00 0.130D-02-0.533D-02-0.327D-01 0.158D-01 + Coeff-Com: 0.253D-01 0.254D-02 0.194D-01-0.263D-01 0.130D+00-0.107D+00 + Coeff-Com: -0.591D-01 0.454D-01-0.392D-01 0.200D-01 0.840D-02 0.884D-02 + Coeff-Com: 0.218D+01-0.118D+01 + Coeff: 0.102D+00-0.104D+00 0.130D-02-0.533D-02-0.327D-01 0.158D-01 + Coeff: 0.253D-01 0.254D-02 0.194D-01-0.263D-01 0.130D+00-0.107D+00 + Coeff: -0.591D-01 0.454D-01-0.392D-01 0.200D-01 0.840D-02 0.884D-02 + Coeff: 0.218D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-06 MaxDP=1.99D-04 DE=-5.08D-07 OVMax= 3.10D-04 + + Cycle 217 Pass 1 IDiag 3: + E= 89.1509297726607 Delta-E= 0.000000572828 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 217 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.884D-02-0.734D-02 0.155D-01-0.796D-02-0.282D-01 0.190D-01 + Coeff-Com: 0.147D-01 0.758D-02 0.205D-01-0.273D-01 0.141D+00-0.122D+00 + Coeff-Com: -0.486D-01 0.393D-01-0.365D-01 0.202D-01 0.592D-02 0.948D-02 + Coeff-Com: -0.754D+00 0.175D+01 + Coeff: -0.884D-02-0.734D-02 0.155D-01-0.796D-02-0.282D-01 0.190D-01 + Coeff: 0.147D-01 0.758D-02 0.205D-01-0.273D-01 0.141D+00-0.122D+00 + Coeff: -0.486D-01 0.393D-01-0.365D-01 0.202D-01 0.592D-02 0.948D-02 + Coeff: -0.754D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=4.42D-05 DE= 5.73D-07 OVMax= 5.92D-05 + + Cycle 218 Pass 1 IDiag 3: + E= 89.1509296585873 Delta-E= -0.000000114073 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 218 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D+00 0.142D+00 0.403D-01-0.555D-02-0.238D-01 0.262D-01 + Coeff-Com: -0.873D-02 0.164D-01 0.248D-01-0.185D-01 0.135D+00-0.125D+00 + Coeff-Com: -0.379D-01 0.167D-01-0.218D-01 0.191D-01 0.279D-02 0.706D-02 + Coeff-Com: 0.575D+01-0.475D+01 + Coeff: -0.184D+00 0.142D+00 0.403D-01-0.555D-02-0.238D-01 0.262D-01 + Coeff: -0.873D-02 0.164D-01 0.248D-01-0.185D-01 0.135D+00-0.125D+00 + Coeff: -0.379D-01 0.167D-01-0.218D-01 0.191D-01 0.279D-02 0.706D-02 + Coeff: 0.575D+01-0.475D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=6.80D-05 DE=-1.14D-07 OVMax= 1.15D-04 + + Cycle 219 Pass 1 IDiag 3: + E= 89.1509297723615 Delta-E= 0.000000113774 Rises=F Damp=F + DIIS: error= 3.84D-05 at cycle 219 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.84D-05 + ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D+00-0.323D+00-0.510D-01 0.997D-02-0.952D-02-0.281D-01 + Coeff-Com: 0.397D-01-0.801D-02 0.209D-01 0.116D-01 0.207D-01 0.161D-01 + Coeff-Com: -0.165D+00 0.106D+00-0.333D-01 0.176D-01 0.135D-01-0.872D-02 + Coeff-Com: -0.502D+01 0.601D+01 + Coeff: 0.372D+00-0.323D+00-0.510D-01 0.997D-02-0.952D-02-0.281D-01 + Coeff: 0.397D-01-0.801D-02 0.209D-01 0.116D-01 0.207D-01 0.161D-01 + Coeff: -0.165D+00 0.106D+00-0.333D-01 0.176D-01 0.135D-01-0.872D-02 + Coeff: -0.502D+01 0.601D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.21D-06 MaxDP=3.97D-04 DE= 1.14D-07 OVMax= 6.77D-04 + + Cycle 220 Pass 1 IDiag 3: + E= 89.1509298982937 Delta-E= 0.000000125932 Rises=F Damp=F + DIIS: error= 3.77D-05 at cycle 220 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.77D-05 + ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-01 0.467D-01 0.307D-01-0.797D-03-0.120D-01 0.154D-01 + Coeff-Com: -0.188D-01 0.127D-01 0.311D-01 0.110D-01 0.895D-01-0.771D-01 + Coeff-Com: -0.122D+00 0.768D-01-0.278D-01 0.193D-01 0.588D-02-0.304D-02 + Coeff-Com: -0.257D+00 0.125D+01 + Coeff: -0.753D-01 0.467D-01 0.307D-01-0.797D-03-0.120D-01 0.154D-01 + Coeff: -0.188D-01 0.127D-01 0.311D-01 0.110D-01 0.895D-01-0.771D-01 + Coeff: -0.122D+00 0.768D-01-0.278D-01 0.193D-01 0.588D-02-0.304D-02 + Coeff: -0.257D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=1.73D-04 DE= 1.26D-07 OVMax= 2.56D-04 + + Cycle 221 Pass 1 IDiag 3: + E= 89.1509294481702 Delta-E= -0.000000450123 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 221 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.77D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.864D-01 0.553D-01 0.346D-01-0.536D-02-0.189D-01 0.256D-01 + Coeff-Com: -0.188D-01 0.155D-01 0.293D-01 0.600D-02 0.911D-01-0.766D-01 + Coeff-Com: -0.125D+00 0.862D-01-0.351D-01 0.212D-01 0.464D-02-0.628D-03 + Coeff-Com: 0.144D+01-0.441D+00 + Coeff: -0.864D-01 0.553D-01 0.346D-01-0.536D-02-0.189D-01 0.256D-01 + Coeff: -0.188D-01 0.155D-01 0.293D-01 0.600D-02 0.911D-01-0.766D-01 + Coeff: -0.125D+00 0.862D-01-0.351D-01 0.212D-01 0.464D-02-0.628D-03 + Coeff: 0.144D+01-0.441D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.56D-04 DE=-4.50D-07 OVMax= 2.56D-04 + + Cycle 222 Pass 1 IDiag 3: + E= 89.1509295990772 Delta-E= 0.000000150907 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 222 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 2.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.560D-01 0.372D-02 0.200D-02-0.108D-01-0.517D-02 + Coeff-Com: 0.147D-01-0.117D-02 0.209D-01-0.537D-02 0.140D+00-0.124D+00 + Coeff-Com: -0.722D-01 0.461D-01-0.228D-01 0.151D-01 0.102D-01-0.132D-02 + Coeff-Com: -0.307D+00 0.130D+01 + Coeff: 0.494D-01-0.560D-01 0.372D-02 0.200D-02-0.108D-01-0.517D-02 + Coeff: 0.147D-01-0.117D-02 0.209D-01-0.537D-02 0.140D+00-0.124D+00 + Coeff: -0.722D-01 0.461D-01-0.228D-01 0.151D-01 0.102D-01-0.132D-02 + Coeff: -0.307D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=1.78D-04 DE= 1.51D-07 OVMax= 2.30D-04 + + Cycle 223 Pass 1 IDiag 3: + E= 89.1509291416451 Delta-E= -0.000000457432 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 223 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.80D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00-0.119D+00-0.962D-02 0.277D-01-0.197D-01-0.270D-01 + Coeff-Com: 0.311D-01-0.140D-01 0.314D-01 0.124D-01 0.109D+00-0.813D-01 + Coeff-Com: -0.932D-01 0.156D-01-0.830D-04 0.117D-01 0.164D-01-0.929D-02 + Coeff-Com: 0.377D+01-0.277D+01 + Coeff: 0.120D+00-0.119D+00-0.962D-02 0.277D-01-0.197D-01-0.270D-01 + Coeff: 0.311D-01-0.140D-01 0.314D-01 0.124D-01 0.109D+00-0.813D-01 + Coeff: -0.932D-01 0.156D-01-0.830D-04 0.117D-01 0.164D-01-0.929D-02 + Coeff: 0.377D+01-0.277D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.06D-06 MaxDP=4.84D-04 DE=-4.57D-07 OVMax= 6.40D-04 + + Cycle 224 Pass 1 IDiag 3: + E= 89.1509303750108 Delta-E= 0.000001233366 Rises=F Damp=F + DIIS: error= 3.66D-05 at cycle 224 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.66D-05 + ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-01 0.275D-02 0.194D-01 0.455D-02-0.219D-01 0.197D-01 + Coeff-Com: -0.124D-01 0.101D-02 0.356D-01 0.141D-01 0.873D-01-0.726D-01 + Coeff-Com: -0.128D+00 0.761D-01-0.250D-01 0.266D-01 0.648D-03-0.507D-02 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: -0.215D-01 0.275D-02 0.194D-01 0.455D-02-0.219D-01 0.197D-01 + Coeff: -0.124D-01 0.101D-02 0.356D-01 0.141D-01 0.873D-01-0.726D-01 + Coeff: -0.128D+00 0.761D-01-0.250D-01 0.266D-01 0.648D-03-0.507D-02 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=3.36D-05 DE= 1.23D-06 OVMax= 4.40D-05 + + Cycle 225 Pass 1 IDiag 3: + E= 89.1509303477733 Delta-E= -0.000000027238 Rises=F Damp=F + DIIS: error= 3.66D-05 at cycle 225 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.66D-05 + ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D+00-0.125D+00-0.621D-02-0.494D-02-0.142D-01 0.155D-02 + Coeff-Com: 0.226D-01-0.113D-03 0.841D-03-0.152D-01 0.146D+00-0.120D+00 + Coeff-Com: -0.448D-01 0.309D-01-0.226D-01 0.140D-01 0.131D-01-0.181D-02 + Coeff-Com: -0.287D+00 0.128D+01 + Coeff: 0.128D+00-0.125D+00-0.621D-02-0.494D-02-0.142D-01 0.155D-02 + Coeff: 0.226D-01-0.113D-03 0.841D-03-0.152D-01 0.146D+00-0.120D+00 + Coeff: -0.448D-01 0.309D-01-0.226D-01 0.140D-01 0.131D-01-0.181D-02 + Coeff: -0.287D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-06 MaxDP=1.85D-04 DE=-2.72D-08 OVMax= 2.63D-04 + + Cycle 226 Pass 1 IDiag 1: + E= 89.1509298581759 Delta-E= -0.000000489597 Rises=F Damp=F + DIIS: error= 3.73D-05 at cycle 226 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.66D-05 + ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D+00-0.321D+00-0.297D-01 0.961D-02-0.318D-01-0.198D-02 + Coeff-Com: 0.406D-01-0.115D-01 0.685D-02-0.192D-02 0.135D+00-0.102D+00 + Coeff-Com: -0.689D-01 0.192D-01-0.146D-01 0.146D-01 0.191D-01-0.684D-02 + Coeff-Com: 0.291D+01-0.191D+01 + Coeff: 0.345D+00-0.321D+00-0.297D-01 0.961D-02-0.318D-01-0.198D-02 + Coeff: 0.406D-01-0.115D-01 0.685D-02-0.192D-02 0.135D+00-0.102D+00 + Coeff: -0.689D-01 0.192D-01-0.146D-01 0.146D-01 0.191D-01-0.684D-02 + Coeff: 0.291D+01-0.191D+01 + RMSDP=5.01D-06 MaxDP=3.56D-04 DE=-4.90D-07 OVMax= 2.63D-04 + + Cycle 227 Pass 1 IDiag 3: + E= 89.1509308221621 Delta-E= 0.000000963986 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 227 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.877D-01 0.747D-01-0.724D-02-0.729D-01 0.877D-01 + Coeff-Com: -0.444D-01 0.260D-01 0.286D-01-0.200D-01 0.225D+00-0.235D+00 + Coeff-Com: -0.257D-01 0.486D-01-0.662D-01 0.418D-01-0.439D-02 0.143D-01 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff: -0.152D+00 0.877D-01 0.747D-01-0.724D-02-0.729D-01 0.877D-01 + Coeff: -0.444D-01 0.260D-01 0.286D-01-0.200D-01 0.225D+00-0.235D+00 + Coeff: -0.257D-01 0.486D-01-0.662D-01 0.418D-01-0.439D-02 0.143D-01 + Coeff: -0.244D+01 0.344D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.46D-06 MaxDP=6.87D-04 DE= 9.64D-07 OVMax= 1.01D-03 + + Cycle 228 Pass 1 IDiag 3: + E= 89.1509326563792 Delta-E= 0.000001834217 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 228 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-01 0.285D-01 0.140D-01 0.307D-02-0.262D-01 0.162D-01 + Coeff-Com: 0.324D-02 0.333D-02 0.184D-01-0.533D-02 0.132D+00-0.120D+00 + Coeff-Com: -0.641D-01 0.417D-01-0.210D-01 0.249D-01 0.310D-02-0.408D-02 + Coeff-Com: 0.436D+00 0.562D+00 + Coeff: -0.451D-01 0.285D-01 0.140D-01 0.307D-02-0.262D-01 0.162D-01 + Coeff: 0.324D-02 0.333D-02 0.184D-01-0.533D-02 0.132D+00-0.120D+00 + Coeff: -0.641D-01 0.417D-01-0.210D-01 0.249D-01 0.310D-02-0.408D-02 + Coeff: 0.436D+00 0.562D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.52D-06 MaxDP=4.83D-04 DE= 1.83D-06 OVMax= 6.83D-04 + + Cycle 229 Pass 1 IDiag 3: + E= 89.1509313979377 Delta-E= -0.000001258441 Rises=F Damp=F + DIIS: error= 3.54D-05 at cycle 229 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.36D-05 + ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-02-0.547D-02 0.717D-02 0.258D-02-0.229D-01 0.108D-01 + Coeff-Com: 0.901D-02 0.454D-03 0.172D-01-0.450D-02 0.124D+00-0.113D+00 + Coeff-Com: -0.672D-01 0.459D-01-0.212D-01 0.249D-01 0.335D-02-0.463D-02 + Coeff-Com: 0.411D+00 0.587D+00 + Coeff: -0.431D-02-0.547D-02 0.717D-02 0.258D-02-0.229D-01 0.108D-01 + Coeff: 0.901D-02 0.454D-03 0.172D-01-0.450D-02 0.124D+00-0.113D+00 + Coeff: -0.672D-01 0.459D-01-0.212D-01 0.249D-01 0.335D-02-0.463D-02 + Coeff: 0.411D+00 0.587D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=2.52D-05 DE=-1.26D-06 OVMax= 3.86D-05 + + Cycle 230 Pass 1 IDiag 3: + E= 89.1509314557707 Delta-E= 0.000000057833 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 230 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.54D-05 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-01-0.704D-01 0.623D-02-0.948D-02-0.110D-01 0.703D-02 + Coeff-Com: 0.999D-02 0.619D-02 0.856D-02-0.163D-01 0.135D+00-0.119D+00 + Coeff-Com: -0.489D-01 0.447D-01-0.332D-01 0.187D-01 0.906D-02 0.639D-03 + Coeff-Com: -0.352D+00 0.135D+01 + Coeff: 0.654D-01-0.704D-01 0.623D-02-0.948D-02-0.110D-01 0.703D-02 + Coeff: 0.999D-02 0.619D-02 0.856D-02-0.163D-01 0.135D+00-0.119D+00 + Coeff: -0.489D-01 0.447D-01-0.332D-01 0.187D-01 0.906D-02 0.639D-03 + Coeff: -0.352D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.54D-06 MaxDP=1.74D-04 DE= 5.78D-08 OVMax= 2.22D-04 + + Cycle 231 Pass 1 IDiag 3: + E= 89.1509310063284 Delta-E= -0.000000449442 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 231 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.55D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+00-0.158D+00 0.517D-02-0.777D-02-0.320D-01 0.220D-01 + Coeff-Com: 0.150D-01-0.202D-02 0.139D-01-0.764D-02 0.125D+00-0.113D+00 + Coeff-Com: -0.511D-01 0.323D-01-0.304D-01 0.259D-01 0.597D-02 0.789D-03 + Coeff-Com: 0.297D+01-0.197D+01 + Coeff: 0.159D+00-0.158D+00 0.517D-02-0.777D-02-0.320D-01 0.220D-01 + Coeff: 0.150D-01-0.202D-02 0.139D-01-0.764D-02 0.125D+00-0.113D+00 + Coeff: -0.511D-01 0.323D-01-0.304D-01 0.259D-01 0.597D-02 0.789D-03 + Coeff: 0.297D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.72D-06 MaxDP=3.38D-04 DE=-4.49D-07 OVMax= 4.60D-04 + + Cycle 232 Pass 1 IDiag 3: + E= 89.1509318844983 Delta-E= 0.000000878170 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 232 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.49D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.377D-01 0.193D-01 0.157D-01-0.105D-02-0.230D-01 0.184D-01 + Coeff-Com: 0.295D-02 0.544D-02 0.163D-01-0.776D-02 0.104D+00-0.917D-01 + Coeff-Com: -0.576D-01 0.419D-01-0.312D-01 0.294D-01 0.929D-03-0.143D-02 + Coeff-Com: -0.473D+00 0.147D+01 + Coeff: -0.377D-01 0.193D-01 0.157D-01-0.105D-02-0.230D-01 0.184D-01 + Coeff: 0.295D-02 0.544D-02 0.163D-01-0.776D-02 0.104D+00-0.917D-01 + Coeff: -0.576D-01 0.419D-01-0.312D-01 0.294D-01 0.929D-03-0.143D-02 + Coeff: -0.473D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.01D-07 MaxDP=2.10D-05 DE= 8.78D-07 OVMax= 2.68D-05 + + Cycle 233 Pass 1 IDiag 3: + E= 89.1509318380340 Delta-E= -0.000000046464 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 233 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.49D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D-01-0.712D-01 0.400D-02-0.762D-02-0.136D-01 0.605D-02 + Coeff-Com: 0.132D-01 0.530D-02 0.909D-02-0.161D-01 0.133D+00-0.117D+00 + Coeff-Com: -0.489D-01 0.434D-01-0.318D-01 0.184D-01 0.948D-02 0.694D-03 + Coeff-Com: -0.127D+00 0.112D+01 + Coeff: 0.677D-01-0.712D-01 0.400D-02-0.762D-02-0.136D-01 0.605D-02 + Coeff: 0.132D-01 0.530D-02 0.909D-02-0.161D-01 0.133D+00-0.117D+00 + Coeff: -0.489D-01 0.434D-01-0.318D-01 0.184D-01 0.948D-02 0.694D-03 + Coeff: -0.127D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=1.81D-04 DE=-4.65D-08 OVMax= 2.40D-04 + + Cycle 234 Pass 1 IDiag 3: + E= 89.1509313649831 Delta-E= -0.000000473051 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 234 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.50D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+00-0.140D+00-0.245D-02-0.543D-02-0.279D-01 0.139D-01 + Coeff-Com: 0.206D-01 0.501D-03 0.125D-01-0.103D-01 0.118D+00-0.105D+00 + Coeff-Com: -0.428D-01 0.218D-01-0.247D-01 0.219D-01 0.941D-02-0.659D-03 + Coeff-Com: 0.271D+01-0.172D+01 + Coeff: 0.144D+00-0.140D+00-0.245D-02-0.543D-02-0.279D-01 0.139D-01 + Coeff: 0.206D-01 0.501D-03 0.125D-01-0.103D-01 0.118D+00-0.105D+00 + Coeff: -0.428D-01 0.218D-01-0.247D-01 0.219D-01 0.941D-02-0.659D-03 + Coeff: 0.271D+01-0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=3.16D-04 DE=-4.73D-07 OVMax= 4.41D-04 + + Cycle 235 Pass 1 IDiag 3: + E= 89.1509321934927 Delta-E= 0.000000828510 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 235 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.46D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01-0.390D-02 0.135D-01-0.424D-02-0.191D-01 0.156D-01 + Coeff-Com: 0.465D-02 0.497D-02 0.153D-01-0.906D-02 0.104D+00-0.875D-01 + Coeff-Com: -0.690D-01 0.530D-01-0.342D-01 0.280D-01 0.277D-02-0.106D-02 + Coeff-Com: -0.523D+00 0.152D+01 + Coeff: -0.108D-01-0.390D-02 0.135D-01-0.424D-02-0.191D-01 0.156D-01 + Coeff: 0.465D-02 0.497D-02 0.153D-01-0.906D-02 0.104D+00-0.875D-01 + Coeff: -0.690D-01 0.530D-01-0.342D-01 0.280D-01 0.277D-02-0.106D-02 + Coeff: -0.523D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=1.36D-05 DE= 8.29D-07 OVMax= 2.40D-05 + + Cycle 236 Pass 1 IDiag 3: + E= 89.1509321668673 Delta-E= -0.000000026625 Rises=F Damp=F + DIIS: error= 3.47D-05 at cycle 236 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.46D-05 + ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-01-0.701D-01 0.410D-02-0.618D-02-0.152D-01 0.638D-02 + Coeff-Com: 0.141D-01 0.538D-02 0.945D-02-0.166D-01 0.133D+00-0.118D+00 + Coeff-Com: -0.486D-01 0.432D-01-0.315D-01 0.183D-01 0.925D-02 0.136D-02 + Coeff-Com: -0.264D+00 0.126D+01 + Coeff: 0.659D-01-0.701D-01 0.410D-02-0.618D-02-0.152D-01 0.638D-02 + Coeff: 0.141D-01 0.538D-02 0.945D-02-0.166D-01 0.133D+00-0.118D+00 + Coeff: -0.486D-01 0.432D-01-0.315D-01 0.183D-01 0.925D-02 0.136D-02 + Coeff: -0.264D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=1.81D-04 DE=-2.66D-08 OVMax= 2.37D-04 + + Cycle 237 Pass 1 IDiag 3: + E= 89.1509316969250 Delta-E= -0.000000469942 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 237 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.47D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D+00-0.125D+00 0.950D-03-0.265D-02-0.282D-01 0.131D-01 + Coeff-Com: 0.193D-01-0.930D-04 0.129D-01-0.107D-01 0.119D+00-0.104D+00 + Coeff-Com: -0.483D-01 0.282D-01-0.270D-01 0.225D-01 0.862D-02 0.376D-03 + Coeff-Com: 0.262D+01-0.162D+01 + Coeff: 0.125D+00-0.125D+00 0.950D-03-0.265D-02-0.282D-01 0.131D-01 + Coeff: 0.193D-01-0.930D-04 0.129D-01-0.107D-01 0.119D+00-0.104D+00 + Coeff: -0.483D-01 0.282D-01-0.270D-01 0.225D-01 0.862D-02 0.376D-03 + Coeff: 0.262D+01-0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.29D-06 MaxDP=2.99D-04 DE=-4.70D-07 OVMax= 4.10D-04 + + Cycle 238 Pass 1 IDiag 3: + E= 89.1509324746776 Delta-E= 0.000000777753 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 238 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.43D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03-0.136D-01 0.123D-01-0.423D-02-0.206D-01 0.167D-01 + Coeff-Com: 0.567D-02 0.599D-02 0.141D-01-0.950D-02 0.106D+00-0.914D-01 + Coeff-Com: -0.657D-01 0.520D-01-0.343D-01 0.276D-01 0.255D-02 0.330D-04 + Coeff-Com: -0.552D+00 0.155D+01 + Coeff: -0.175D-03-0.136D-01 0.123D-01-0.423D-02-0.206D-01 0.167D-01 + Coeff: 0.567D-02 0.599D-02 0.141D-01-0.950D-02 0.106D+00-0.914D-01 + Coeff: -0.657D-01 0.520D-01-0.343D-01 0.276D-01 0.255D-02 0.330D-04 + Coeff: -0.552D+00 0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.24D-05 DE= 7.78D-07 OVMax= 1.84D-05 + + Cycle 239 Pass 1 IDiag 3: + E= 89.1509324472599 Delta-E= -0.000000027418 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 239 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.43D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-01-0.640D-01 0.416D-02-0.557D-02-0.147D-01 0.476D-02 + Coeff-Com: 0.149D-01 0.529D-02 0.100D-01-0.172D-01 0.131D+00-0.114D+00 + Coeff-Com: -0.514D-01 0.440D-01-0.318D-01 0.184D-01 0.921D-02 0.157D-02 + Coeff-Com: -0.262D+00 0.126D+01 + Coeff: 0.594D-01-0.640D-01 0.416D-02-0.557D-02-0.147D-01 0.476D-02 + Coeff: 0.149D-01 0.529D-02 0.100D-01-0.172D-01 0.131D+00-0.114D+00 + Coeff: -0.514D-01 0.440D-01-0.318D-01 0.184D-01 0.921D-02 0.157D-02 + Coeff: -0.262D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=1.80D-04 DE=-2.74D-08 OVMax= 2.37D-04 + + Cycle 240 Pass 1 IDiag 3: + E= 89.1509319797633 Delta-E= -0.000000467497 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 240 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.44D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+00-0.111D+00-0.794D-04-0.256D-02-0.249D-01 0.866D-02 + Coeff-Com: 0.216D-01 0.441D-03 0.127D-01-0.119D-01 0.119D+00-0.104D+00 + Coeff-Com: -0.484D-01 0.274D-01-0.256D-01 0.214D-01 0.889D-02 0.629D-03 + Coeff-Com: 0.251D+01-0.152D+01 + Coeff: 0.111D+00-0.111D+00-0.794D-04-0.256D-02-0.249D-01 0.866D-02 + Coeff: 0.216D-01 0.441D-03 0.127D-01-0.119D-01 0.119D+00-0.104D+00 + Coeff: -0.484D-01 0.274D-01-0.256D-01 0.214D-01 0.889D-02 0.629D-03 + Coeff: 0.251D+01-0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=2.78D-04 DE=-4.67D-07 OVMax= 3.83D-04 + + Cycle 241 Pass 1 IDiag 3: + E= 89.1509327041449 Delta-E= 0.000000724382 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 241 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.922D-02-0.220D-01 0.116D-01-0.506D-02-0.191D-01 0.151D-01 + Coeff-Com: 0.685D-02 0.614D-02 0.141D-01-0.110D-01 0.111D+00-0.940D-01 + Coeff-Com: -0.700D-01 0.557D-01-0.356D-01 0.281D-01 0.219D-02 0.745D-03 + Coeff-Com: -0.607D+00 0.160D+01 + Coeff: 0.922D-02-0.220D-01 0.116D-01-0.506D-02-0.191D-01 0.151D-01 + Coeff: 0.685D-02 0.614D-02 0.141D-01-0.110D-01 0.111D+00-0.940D-01 + Coeff: -0.700D-01 0.557D-01-0.356D-01 0.281D-01 0.219D-02 0.745D-03 + Coeff: -0.607D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.16D-07 MaxDP=1.50D-05 DE= 7.24D-07 OVMax= 2.44D-05 + + Cycle 242 Pass 1 IDiag 3: + E= 89.1509326883943 Delta-E= -0.000000015751 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 242 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.41D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D-01-0.659D-01 0.374D-02-0.534D-02-0.154D-01 0.480D-02 + Coeff-Com: 0.158D-01 0.521D-02 0.102D-01-0.177D-01 0.128D+00-0.113D+00 + Coeff-Com: -0.476D-01 0.408D-01-0.301D-01 0.171D-01 0.970D-02 0.192D-02 + Coeff-Com: -0.446D+00 0.144D+01 + Coeff: 0.616D-01-0.659D-01 0.374D-02-0.534D-02-0.154D-01 0.480D-02 + Coeff: 0.158D-01 0.521D-02 0.102D-01-0.177D-01 0.128D+00-0.113D+00 + Coeff: -0.476D-01 0.408D-01-0.301D-01 0.171D-01 0.970D-02 0.192D-02 + Coeff: -0.446D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.80D-04 DE=-1.58D-08 OVMax= 2.34D-04 + + Cycle 243 Pass 1 IDiag 3: + E= 89.1509322242619 Delta-E= -0.000000464132 Rises=F Damp=F + DIIS: error= 3.48D-05 at cycle 243 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.42D-05 + ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.106D+00 0.626D-03-0.166D-02-0.262D-01 0.947D-02 + Coeff-Com: 0.218D-01-0.687D-04 0.123D-01-0.121D-01 0.115D+00-0.999D-01 + Coeff-Com: -0.449D-01 0.239D-01-0.237D-01 0.194D-01 0.945D-02 0.137D-02 + Coeff-Com: 0.244D+01-0.145D+01 + Coeff: 0.105D+00-0.106D+00 0.626D-03-0.166D-02-0.262D-01 0.947D-02 + Coeff: 0.218D-01-0.687D-04 0.123D-01-0.121D-01 0.115D+00-0.999D-01 + Coeff: -0.449D-01 0.239D-01-0.237D-01 0.194D-01 0.945D-02 0.137D-02 + Coeff: 0.244D+01-0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.87D-06 MaxDP=2.65D-04 DE=-4.64D-07 OVMax= 3.58D-04 + + Cycle 244 Pass 1 IDiag 3: + E= 89.1509329087703 Delta-E= 0.000000684508 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 244 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-02-0.114D-01 0.142D-01-0.448D-02-0.214D-01 0.164D-01 + Coeff-Com: 0.561D-02 0.643D-02 0.143D-01-0.116D-01 0.110D+00-0.956D-01 + Coeff-Com: -0.562D-01 0.418D-01-0.304D-01 0.247D-01 0.363D-02 0.138D-02 + Coeff-Com: -0.634D+00 0.163D+01 + Coeff: -0.300D-02-0.114D-01 0.142D-01-0.448D-02-0.214D-01 0.164D-01 + Coeff: 0.561D-02 0.643D-02 0.143D-01-0.116D-01 0.110D+00-0.956D-01 + Coeff: -0.562D-01 0.418D-01-0.304D-01 0.247D-01 0.363D-02 0.138D-02 + Coeff: -0.634D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=9.46D-06 DE= 6.85D-07 OVMax= 1.75D-05 + + Cycle 245 Pass 1 IDiag 3: + E= 89.1509328885631 Delta-E= -0.000000020207 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 245 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.622D-01-0.659D-01 0.267D-02-0.563D-02-0.153D-01 0.493D-02 + Coeff-Com: 0.166D-01 0.527D-02 0.112D-01-0.185D-01 0.125D+00-0.107D+00 + Coeff-Com: -0.573D-01 0.507D-01-0.349D-01 0.196D-01 0.821D-02 0.223D-02 + Coeff-Com: -0.353D+00 0.135D+01 + Coeff: 0.622D-01-0.659D-01 0.267D-02-0.563D-02-0.153D-01 0.493D-02 + Coeff: 0.166D-01 0.527D-02 0.112D-01-0.185D-01 0.125D+00-0.107D+00 + Coeff: -0.573D-01 0.507D-01-0.349D-01 0.196D-01 0.821D-02 0.223D-02 + Coeff: -0.353D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.79D-04 DE=-2.02D-08 OVMax= 2.35D-04 + + Cycle 246 Pass 1 IDiag 3: + E= 89.1509324257631 Delta-E= -0.000000462800 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 246 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.40D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.954D-01-0.966D-01 0.697D-03-0.261D-02-0.243D-01 0.810D-02 + Coeff-Com: 0.218D-01 0.852D-03 0.132D-01-0.138D-01 0.115D+00-0.986D-01 + Coeff-Com: -0.533D-01 0.353D-01-0.287D-01 0.216D-01 0.804D-02 0.156D-02 + Coeff-Com: 0.238D+01-0.138D+01 + Coeff: 0.954D-01-0.966D-01 0.697D-03-0.261D-02-0.243D-01 0.810D-02 + Coeff: 0.218D-01 0.852D-03 0.132D-01-0.138D-01 0.115D+00-0.986D-01 + Coeff: -0.533D-01 0.353D-01-0.287D-01 0.216D-01 0.804D-02 0.156D-02 + Coeff: 0.238D+01-0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=2.52D-04 DE=-4.63D-07 OVMax= 3.43D-04 + + Cycle 247 Pass 1 IDiag 3: + E= 89.1509330776107 Delta-E= 0.000000651848 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 247 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-01-0.261D-01 0.110D-01-0.541D-02-0.193D-01 0.135D-01 + Coeff-Com: 0.898D-02 0.629D-02 0.144D-01-0.131D-01 0.109D+00-0.937D-01 + Coeff-Com: -0.597D-01 0.452D-01-0.317D-01 0.245D-01 0.403D-02 0.141D-02 + Coeff-Com: -0.689D+00 0.168D+01 + Coeff: 0.144D-01-0.261D-01 0.110D-01-0.541D-02-0.193D-01 0.135D-01 + Coeff: 0.898D-02 0.629D-02 0.144D-01-0.131D-01 0.109D+00-0.937D-01 + Coeff: -0.597D-01 0.452D-01-0.317D-01 0.245D-01 0.403D-02 0.141D-02 + Coeff: -0.689D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=1.04D-05 DE= 6.52D-07 OVMax= 1.69D-05 + + Cycle 248 Pass 1 IDiag 3: + E= 89.1509330746749 Delta-E= -0.000000002936 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 248 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D-01-0.639D-01 0.346D-02-0.577D-02-0.163D-01 0.582D-02 + Coeff-Com: 0.166D-01 0.520D-02 0.115D-01-0.193D-01 0.124D+00-0.107D+00 + Coeff-Com: -0.564D-01 0.514D-01-0.353D-01 0.189D-01 0.830D-02 0.286D-02 + Coeff-Com: -0.744D+00 0.174D+01 + Coeff: 0.598D-01-0.639D-01 0.346D-02-0.577D-02-0.163D-01 0.582D-02 + Coeff: 0.166D-01 0.520D-02 0.115D-01-0.193D-01 0.124D+00-0.107D+00 + Coeff: -0.564D-01 0.514D-01-0.353D-01 0.189D-01 0.830D-02 0.286D-02 + Coeff: -0.744D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.77D-04 DE=-2.94D-09 OVMax= 2.33D-04 + + Cycle 249 Pass 1 IDiag 3: + E= 89.1509326192345 Delta-E= -0.000000455440 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 249 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-01-0.898D-01 0.316D-02-0.261D-02-0.254D-01 0.102D-01 + Coeff-Com: 0.199D-01 0.955D-03 0.143D-01-0.151D-01 0.115D+00-0.982D-01 + Coeff-Com: -0.542D-01 0.382D-01-0.313D-01 0.225D-01 0.752D-02 0.217D-02 + Coeff-Com: 0.230D+01-0.131D+01 + Coeff: 0.867D-01-0.898D-01 0.316D-02-0.261D-02-0.254D-01 0.102D-01 + Coeff: 0.199D-01 0.955D-03 0.143D-01-0.151D-01 0.115D+00-0.982D-01 + Coeff: -0.542D-01 0.382D-01-0.313D-01 0.225D-01 0.752D-02 0.217D-02 + Coeff: 0.230D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.50D-06 MaxDP=2.35D-04 DE=-4.55D-07 OVMax= 3.10D-04 + + Cycle 250 Pass 1 IDiag 3: + E= 89.1509332217365 Delta-E= 0.000000602502 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 250 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-01-0.242D-01 0.115D-01-0.497D-02-0.203D-01 0.139D-01 + Coeff-Com: 0.910D-02 0.607D-02 0.157D-01-0.153D-01 0.117D+00-0.101D+00 + Coeff-Com: -0.549D-01 0.408D-01-0.310D-01 0.234D-01 0.481D-02 0.216D-02 + Coeff-Com: -0.724D+00 0.172D+01 + Coeff: 0.118D-01-0.242D-01 0.115D-01-0.497D-02-0.203D-01 0.139D-01 + Coeff: 0.910D-02 0.607D-02 0.157D-01-0.153D-01 0.117D+00-0.101D+00 + Coeff: -0.549D-01 0.408D-01-0.310D-01 0.234D-01 0.481D-02 0.216D-02 + Coeff: -0.724D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=5.97D-06 DE= 6.03D-07 OVMax= 1.04D-05 + + Cycle 251 Pass 1 IDiag 3: + E= 89.1509332064497 Delta-E= -0.000000015287 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 251 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.37D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01-0.468D-01 0.612D-02-0.636D-02-0.154D-01 0.692D-02 + Coeff-Com: 0.139D-01 0.639D-02 0.126D-01-0.191D-01 0.122D+00-0.104D+00 + Coeff-Com: -0.604D-01 0.549D-01-0.367D-01 0.209D-01 0.665D-02 0.279D-02 + Coeff-Com: -0.187D+00 0.118D+01 + Coeff: 0.400D-01-0.468D-01 0.612D-02-0.636D-02-0.154D-01 0.692D-02 + Coeff: 0.139D-01 0.639D-02 0.126D-01-0.191D-01 0.122D+00-0.104D+00 + Coeff: -0.604D-01 0.549D-01-0.367D-01 0.209D-01 0.665D-02 0.279D-02 + Coeff: -0.187D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=1.76D-04 DE=-1.53D-08 OVMax= 2.35D-04 + + Cycle 252 Pass 1 IDiag 3: + E= 89.1509327504664 Delta-E= -0.000000455983 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 252 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-01-0.614D-01 0.620D-02-0.382D-02-0.228D-01 0.102D-01 + Coeff-Com: 0.168D-01 0.323D-02 0.154D-01-0.161D-01 0.115D+00-0.975D-01 + Coeff-Com: -0.596D-01 0.447D-01-0.331D-01 0.236D-01 0.572D-02 0.248D-02 + Coeff-Com: 0.230D+01-0.131D+01 + Coeff: 0.549D-01-0.614D-01 0.620D-02-0.382D-02-0.228D-01 0.102D-01 + Coeff: 0.168D-01 0.323D-02 0.154D-01-0.161D-01 0.115D+00-0.975D-01 + Coeff: -0.596D-01 0.447D-01-0.331D-01 0.236D-01 0.572D-02 0.248D-02 + Coeff: 0.230D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=2.33D-04 DE=-4.56D-07 OVMax= 3.18D-04 + + Cycle 253 Pass 1 IDiag 3: + E= 89.1509333522426 Delta-E= 0.000000601776 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 253 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-01-0.302D-01 0.999D-02-0.593D-02-0.192D-01 0.125D-01 + Coeff-Com: 0.105D-01 0.664D-02 0.158D-01-0.156D-01 0.105D+00-0.887D-01 + Coeff-Com: -0.646D-01 0.517D-01-0.349D-01 0.255D-01 0.370D-02 0.155D-02 + Coeff-Com: -0.768D+00 0.176D+01 + Coeff: 0.197D-01-0.302D-01 0.999D-02-0.593D-02-0.192D-01 0.125D-01 + Coeff: 0.105D-01 0.664D-02 0.158D-01-0.156D-01 0.105D+00-0.887D-01 + Coeff: -0.646D-01 0.517D-01-0.349D-01 0.255D-01 0.370D-02 0.155D-02 + Coeff: -0.768D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=7.78D-06 DE= 6.02D-07 OVMax= 1.53D-05 + + Cycle 254 Pass 1 IDiag 3: + E= 89.1509333671265 Delta-E= 0.000000014884 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 254 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.643D-01-0.682D-01 0.259D-02-0.592D-02-0.170D-01 0.680D-02 + Coeff-Com: 0.175D-01 0.501D-02 0.117D-01-0.210D-01 0.126D+00-0.108D+00 + Coeff-Com: -0.527D-01 0.477D-01-0.343D-01 0.163D-01 0.898D-02 0.417D-02 + Coeff-Com: -0.179D+01 0.279D+01 + Coeff: 0.643D-01-0.682D-01 0.259D-02-0.592D-02-0.170D-01 0.680D-02 + Coeff: 0.175D-01 0.501D-02 0.117D-01-0.210D-01 0.126D+00-0.108D+00 + Coeff: -0.527D-01 0.477D-01-0.343D-01 0.163D-01 0.898D-02 0.417D-02 + Coeff: -0.179D+01 0.279D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=1.67D-04 DE= 1.49D-08 OVMax= 2.52D-04 + + Cycle 255 Pass 1 IDiag 3: + E= 89.1509329428409 Delta-E= -0.000000424286 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 255 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.36D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.907D-01-0.940D-01 0.274D-02-0.409D-02-0.252D-01 0.104D-01 + Coeff-Com: 0.219D-01 0.155D-02 0.138D-01-0.175D-01 0.124D+00-0.105D+00 + Coeff-Com: -0.565D-01 0.447D-01-0.352D-01 0.222D-01 0.729D-02 0.364D-02 + Coeff-Com: 0.215D+01-0.116D+01 + Coeff: 0.907D-01-0.940D-01 0.274D-02-0.409D-02-0.252D-01 0.104D-01 + Coeff: 0.219D-01 0.155D-02 0.138D-01-0.175D-01 0.124D+00-0.105D+00 + Coeff: -0.565D-01 0.447D-01-0.352D-01 0.222D-01 0.729D-02 0.364D-02 + Coeff: 0.215D+01-0.116D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.88D-04 DE=-4.24D-07 OVMax= 2.61D-04 + + Cycle 256 Pass 1 IDiag 1: + E= 89.1509334087914 Delta-E= 0.000000465951 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 256 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.165D-01 0.128D-01-0.371D-02-0.211D-01 0.108D-01 + Coeff-Com: 0.132D-01 0.530D-02 0.153D-01-0.193D-01 0.135D+00-0.119D+00 + Coeff-Com: -0.520D-01 0.443D-01-0.346D-01 0.218D-01 0.542D-02 0.460D-02 + Coeff-Com: -0.724D+00 0.172D+01 + Coeff: 0.230D-02-0.165D-01 0.128D-01-0.371D-02-0.211D-01 0.108D-01 + Coeff: 0.132D-01 0.530D-02 0.153D-01-0.193D-01 0.135D+00-0.119D+00 + Coeff: -0.520D-01 0.443D-01-0.346D-01 0.218D-01 0.542D-02 0.460D-02 + Coeff: -0.724D+00 0.172D+01 + RMSDP=6.71D-07 MaxDP=4.73D-05 DE= 4.66D-07 OVMax= 2.61D-04 + + Cycle 257 Pass 1 IDiag 3: + E= 89.1509332901378 Delta-E= -0.000000118654 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 257 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.37D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D+00 0.972D-01 0.339D-01-0.122D-02-0.186D-01 0.177D-01 + Coeff-Com: -0.632D-02 0.124D-01 0.175D-01-0.194D-01 0.156D+00-0.146D+00 + Coeff-Com: -0.410D-01 0.393D-01-0.324D-01 0.207D-01 0.269D-02 0.639D-02 + Coeff-Com: 0.608D+01-0.509D+01 + Coeff: -0.134D+00 0.972D-01 0.339D-01-0.122D-02-0.186D-01 0.177D-01 + Coeff: -0.632D-02 0.124D-01 0.175D-01-0.194D-01 0.156D+00-0.146D+00 + Coeff: -0.410D-01 0.393D-01-0.324D-01 0.207D-01 0.269D-02 0.639D-02 + Coeff: 0.608D+01-0.509D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.28D-04 DE=-1.19D-07 OVMax= 2.27D-04 + + Cycle 258 Pass 1 IDiag 3: + E= 89.1509335534429 Delta-E= 0.000000263305 Rises=F Damp=F + DIIS: error= 3.30D-05 at cycle 258 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.30D-05 + ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.932D-01-0.138D-01 0.212D-02-0.124D-01-0.526D-03 + Coeff-Com: 0.115D-01 0.344D-02 0.220D-01-0.135D-02 0.324D-01-0.558D-02 + Coeff-Com: -0.101D+00 0.466D-01-0.120D-01 0.183D-01 0.819D-02-0.805D-02 + Coeff-Com: -0.208D+01 0.308D+01 + Coeff: 0.105D+00-0.932D-01-0.138D-01 0.212D-02-0.124D-01-0.526D-03 + Coeff: 0.115D-01 0.344D-02 0.220D-01-0.135D-02 0.324D-01-0.558D-02 + Coeff: -0.101D+00 0.466D-01-0.120D-01 0.183D-01 0.819D-02-0.805D-02 + Coeff: -0.208D+01 0.308D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=1.39D-04 DE= 2.63D-07 OVMax= 2.71D-04 + + Cycle 259 Pass 1 IDiag 3: + E= 89.1509336928630 Delta-E= 0.000000139420 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 259 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.17D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-01-0.387D-01 0.205D-01-0.938D-02-0.155D-01 0.295D-01 + Coeff-Com: -0.176D-01 0.915D-02 0.233D-01 0.653D-02 0.826D-01-0.610D-01 + Coeff-Com: -0.131D+00 0.983D-01-0.461D-01 0.326D-01 0.187D-02-0.482D-02 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff: 0.209D-01-0.387D-01 0.205D-01-0.938D-02-0.155D-01 0.295D-01 + Coeff: -0.176D-01 0.915D-02 0.233D-01 0.653D-02 0.826D-01-0.610D-01 + Coeff: -0.131D+00 0.983D-01-0.461D-01 0.326D-01 0.187D-02-0.482D-02 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=2.22D-04 DE= 1.39D-07 OVMax= 2.96D-04 + + Cycle 260 Pass 1 IDiag 3: + E= 89.1509334522761 Delta-E= -0.000000240587 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 260 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-01-0.229D-01 0.706D-02-0.524D-02-0.918D-02 0.816D-02 + Coeff-Com: 0.354D-02 0.714D-04 0.195D-01 0.342D-02 0.798D-01-0.584D-01 + Coeff-Com: -0.909D-01 0.527D-01-0.214D-01 0.186D-01 0.804D-02-0.640D-02 + Coeff-Com: 0.544D-01 0.944D+00 + Coeff: 0.149D-01-0.229D-01 0.706D-02-0.524D-02-0.918D-02 0.816D-02 + Coeff: 0.354D-02 0.714D-04 0.195D-01 0.342D-02 0.798D-01-0.584D-01 + Coeff: -0.909D-01 0.527D-01-0.214D-01 0.186D-01 0.804D-02-0.640D-02 + Coeff: 0.544D-01 0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.66D-04 DE=-2.41D-07 OVMax= 2.07D-04 + + Cycle 261 Pass 1 IDiag 3: + E= 89.1509330678427 Delta-E= -0.000000384433 Rises=F Damp=F + DIIS: error= 3.12D-05 at cycle 261 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.05D-05 + ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-02-0.563D-02 0.723D-02-0.715D-03-0.147D-01 0.104D-01 + Coeff-Com: 0.462D-02-0.368D-02 0.228D-01 0.116D-01 0.545D-01-0.348D-01 + Coeff-Com: -0.951D-01 0.421D-01-0.105D-01 0.162D-01 0.980D-02-0.101D-01 + Coeff-Com: 0.204D+01-0.104D+01 + Coeff: -0.378D-02-0.563D-02 0.723D-02-0.715D-03-0.147D-01 0.104D-01 + Coeff: 0.462D-02-0.368D-02 0.228D-01 0.116D-01 0.545D-01-0.348D-01 + Coeff: -0.951D-01 0.421D-01-0.105D-01 0.162D-01 0.980D-02-0.101D-01 + Coeff: 0.204D+01-0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.59D-04 DE=-3.84D-07 OVMax= 2.29D-04 + + Cycle 262 Pass 1 IDiag 3: + E= 89.1509334638549 Delta-E= 0.000000396012 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 262 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-01-0.369D-01 0.805D-02-0.714D-02-0.214D-01 0.241D-01 + Coeff-Com: 0.993D-03-0.440D-03 0.238D-01 0.928D-02 0.572D-01-0.361D-01 + Coeff-Com: -0.112D+00 0.634D-01-0.207D-01 0.207D-01 0.476D-02-0.682D-02 + Coeff-Com: -0.146D+01 0.246D+01 + Coeff: 0.294D-01-0.369D-01 0.805D-02-0.714D-02-0.214D-01 0.241D-01 + Coeff: 0.993D-03-0.440D-03 0.238D-01 0.928D-02 0.572D-01-0.361D-01 + Coeff: -0.112D+00 0.634D-01-0.207D-01 0.207D-01 0.476D-02-0.682D-02 + Coeff: -0.146D+01 0.246D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=8.48D-05 DE= 3.96D-07 OVMax= 1.43D-04 + + Cycle 263 Pass 1 IDiag 3: + E= 89.1509336530498 Delta-E= 0.000000189195 Rises=F Damp=F + DIIS: error= 2.99D-05 at cycle 263 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.99D-05 + ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-01-0.648D-01 0.161D-02 0.628D-02-0.153D-01 0.358D-02 + Coeff-Com: 0.831D-02 0.760D-03 0.121D-01-0.406D-02 0.102D+00-0.747D-01 + Coeff-Com: -0.846D-01 0.576D-01-0.316D-01 0.222D-01 0.778D-02-0.346D-02 + Coeff-Com: -0.126D+01 0.225D+01 + Coeff: 0.588D-01-0.648D-01 0.161D-02 0.628D-02-0.153D-01 0.358D-02 + Coeff: 0.831D-02 0.760D-03 0.121D-01-0.406D-02 0.102D+00-0.747D-01 + Coeff: -0.846D-01 0.576D-01-0.316D-01 0.222D-01 0.778D-02-0.346D-02 + Coeff: -0.126D+01 0.225D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=1.05D-04 DE= 1.89D-07 OVMax= 1.19D-04 + + Cycle 264 Pass 1 IDiag 3: + E= 89.1509334960338 Delta-E= -0.000000157016 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 264 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-01-0.378D-01 0.663D-02-0.397D-02-0.108D-01 0.865D-02 + Coeff-Com: 0.363D-02 0.178D-02 0.149D-01-0.187D-02 0.974D-01-0.750D-01 + Coeff-Com: -0.843D-01 0.575D-01-0.281D-01 0.207D-01 0.660D-02-0.422D-02 + Coeff-Com: 0.692D+00 0.306D+00 + Coeff: 0.302D-01-0.378D-01 0.663D-02-0.397D-02-0.108D-01 0.865D-02 + Coeff: 0.363D-02 0.178D-02 0.149D-01-0.187D-02 0.974D-01-0.750D-01 + Coeff: -0.843D-01 0.575D-01-0.281D-01 0.207D-01 0.660D-02-0.422D-02 + Coeff: 0.692D+00 0.306D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.13D-04 DE=-1.57D-07 OVMax= 1.90D-04 + + Cycle 265 Pass 1 IDiag 3: + E= 89.1509332099358 Delta-E= -0.000000286098 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 265 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.98D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.972D-01 0.779D-01 0.198D-01-0.715D-02-0.983D-02 0.151D-01 + Coeff-Com: -0.638D-02 0.225D-02 0.230D-01 0.353D-02 0.606D-01-0.428D-01 + Coeff-Com: -0.787D-01 0.361D-01-0.135D-01 0.232D-01 0.161D-02-0.665D-02 + Coeff-Com: 0.363D+01-0.263D+01 + Coeff: -0.972D-01 0.779D-01 0.198D-01-0.715D-02-0.983D-02 0.151D-01 + Coeff: -0.638D-02 0.225D-02 0.230D-01 0.353D-02 0.606D-01-0.428D-01 + Coeff: -0.787D-01 0.361D-01-0.135D-01 0.232D-01 0.161D-02-0.665D-02 + Coeff: 0.363D+01-0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-06 MaxDP=2.88D-04 DE=-2.86D-07 OVMax= 4.88D-04 + + Cycle 266 Pass 1 IDiag 3: + E= 89.1509338630585 Delta-E= 0.000000653123 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 266 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.86D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-01-0.446D-01-0.157D-02-0.110D-02-0.126D-01 0.799D-02 + Coeff-Com: 0.728D-02-0.119D-02 0.186D-01 0.242D-02 0.549D-01-0.231D-01 + Coeff-Com: -0.118D+00 0.694D-01-0.203D-01 0.227D-01 0.367D-02-0.844D-02 + Coeff-Com: -0.361D+00 0.136D+01 + Coeff: 0.440D-01-0.446D-01-0.157D-02-0.110D-02-0.126D-01 0.799D-02 + Coeff: 0.728D-02-0.119D-02 0.186D-01 0.242D-02 0.549D-01-0.231D-01 + Coeff: -0.118D+00 0.694D-01-0.203D-01 0.227D-01 0.367D-02-0.844D-02 + Coeff: -0.361D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.03D-04 DE= 6.53D-07 OVMax= 1.04D-04 + + Cycle 267 Pass 1 IDiag 3: + E= 89.1509337238531 Delta-E= -0.000000139205 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 267 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.86D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-01-0.480D-01 0.728D-02-0.753D-02-0.124D-01 0.140D-01 + Coeff-Com: 0.226D-02 0.969D-03 0.130D-01-0.274D-02 0.993D-01-0.763D-01 + Coeff-Com: -0.823D-01 0.583D-01-0.282D-01 0.208D-01 0.586D-02-0.404D-02 + Coeff-Com: 0.155D+00 0.844D+00 + Coeff: 0.413D-01-0.480D-01 0.728D-02-0.753D-02-0.124D-01 0.140D-01 + Coeff: 0.226D-02 0.969D-03 0.130D-01-0.274D-02 0.993D-01-0.763D-01 + Coeff: -0.823D-01 0.583D-01-0.282D-01 0.208D-01 0.586D-02-0.404D-02 + Coeff: 0.155D+00 0.844D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=1.61D-04 DE=-1.39D-07 OVMax= 1.90D-04 + + Cycle 268 Pass 1 IDiag 3: + E= 89.1509333604872 Delta-E= -0.000000363366 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 268 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.87D-05 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.879D-01 0.924D-02-0.765D-02-0.326D-01 0.403D-01 + Coeff-Com: -0.527D-02 0.337D-03 0.179D-01 0.337D-02 0.730D-01-0.511D-01 + Coeff-Com: -0.964D-01 0.631D-01-0.299D-01 0.232D-01 0.462D-02-0.374D-02 + Coeff-Com: 0.297D+01-0.197D+01 + Coeff: 0.806D-01-0.879D-01 0.924D-02-0.765D-02-0.326D-01 0.403D-01 + Coeff: -0.527D-02 0.337D-03 0.179D-01 0.337D-02 0.730D-01-0.511D-01 + Coeff: -0.964D-01 0.631D-01-0.299D-01 0.232D-01 0.462D-02-0.374D-02 + Coeff: 0.297D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.03D-04 DE=-3.63D-07 OVMax= 3.94D-04 + + Cycle 269 Pass 1 IDiag 3: + E= 89.1509340617895 Delta-E= 0.000000701302 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 269 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.80D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-01 0.102D-01 0.893D-02 0.951D-03-0.190D-01 0.156D-01 + Coeff-Com: 0.278D-02-0.202D-02 0.171D-01 0.697D-02 0.725D-01-0.483D-01 + Coeff-Com: -0.918D-01 0.483D-01-0.164D-01 0.202D-01 0.385D-02-0.636D-02 + Coeff-Com: -0.516D+00 0.151D+01 + Coeff: -0.225D-01 0.102D-01 0.893D-02 0.951D-03-0.190D-01 0.156D-01 + Coeff: 0.278D-02-0.202D-02 0.171D-01 0.697D-02 0.725D-01-0.483D-01 + Coeff: -0.918D-01 0.483D-01-0.164D-01 0.202D-01 0.385D-02-0.636D-02 + Coeff: -0.516D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=2.06D-05 DE= 7.01D-07 OVMax= 2.96D-05 + + Cycle 270 Pass 1 IDiag 3: + E= 89.1509340487801 Delta-E= -0.000000013009 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 270 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.80D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.903D-01-0.921D-01 0.371D-02-0.962D-02-0.118D-01 0.964D-02 + Coeff-Com: 0.924D-02 0.307D-02 0.372D-02-0.112D-01 0.122D+00-0.107D+00 + Coeff-Com: -0.465D-01 0.452D-01-0.318D-01 0.204D-01 0.673D-02-0.102D-02 + Coeff-Com: -0.258D+00 0.126D+01 + Coeff: 0.903D-01-0.921D-01 0.371D-02-0.962D-02-0.118D-01 0.964D-02 + Coeff: 0.924D-02 0.307D-02 0.372D-02-0.112D-01 0.122D+00-0.107D+00 + Coeff: -0.465D-01 0.452D-01-0.318D-01 0.204D-01 0.673D-02-0.102D-02 + Coeff: -0.258D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.81D-04 DE=-1.30D-08 OVMax= 1.88D-04 + + Cycle 271 Pass 1 IDiag 3: + E= 89.1509336616664 Delta-E= -0.000000387114 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 271 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.81D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D+00-0.190D+00-0.370D-02-0.363D-02-0.338D-01 0.259D-01 + Coeff-Com: 0.128D-01-0.254D-02 0.666D-02-0.831D-03 0.110D+00-0.917D-01 + Coeff-Com: -0.611D-01 0.386D-01-0.272D-01 0.215D-01 0.729D-02-0.173D-02 + Coeff-Com: 0.284D+01-0.184D+01 + Coeff: 0.196D+00-0.190D+00-0.370D-02-0.363D-02-0.338D-01 0.259D-01 + Coeff: 0.128D-01-0.254D-02 0.666D-02-0.831D-03 0.110D+00-0.917D-01 + Coeff: -0.611D-01 0.386D-01-0.272D-01 0.215D-01 0.729D-02-0.173D-02 + Coeff: 0.284D+01-0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=3.41D-04 DE=-3.87D-07 OVMax= 3.62D-04 + + Cycle 272 Pass 1 IDiag 3: + E= 89.1509343871103 Delta-E= 0.000000725444 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 272 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.360D-01 0.187D-01 0.319D-03-0.252D-01 0.241D-01 + Coeff-Com: -0.271D-02 0.406D-02 0.121D-01-0.100D-02 0.103D+00-0.901D-01 + Coeff-Com: -0.609D-01 0.422D-01-0.240D-01 0.223D-01 0.207D-02-0.199D-02 + Coeff-Com: -0.467D+00 0.146D+01 + Coeff: -0.572D-01 0.360D-01 0.187D-01 0.319D-03-0.252D-01 0.241D-01 + Coeff: -0.271D-02 0.406D-02 0.121D-01-0.100D-02 0.103D+00-0.901D-01 + Coeff: -0.609D-01 0.422D-01-0.240D-01 0.223D-01 0.207D-02-0.199D-02 + Coeff: -0.467D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=1.74D-05 DE= 7.25D-07 OVMax= 2.65D-05 + + Cycle 273 Pass 1 IDiag 3: + E= 89.1509343478119 Delta-E= -0.000000039298 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 273 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.76D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.687D-01-0.707D-01 0.260D-02-0.661D-02-0.116D-01 0.592D-02 + Coeff-Com: 0.112D-01 0.179D-02 0.613D-02-0.957D-02 0.113D+00-0.941D-01 + Coeff-Com: -0.539D-01 0.435D-01-0.284D-01 0.195D-01 0.741D-02-0.228D-02 + Coeff-Com: -0.386D-01 0.104D+01 + Coeff: 0.687D-01-0.707D-01 0.260D-02-0.661D-02-0.116D-01 0.592D-02 + Coeff: 0.112D-01 0.179D-02 0.613D-02-0.957D-02 0.113D+00-0.941D-01 + Coeff: -0.539D-01 0.435D-01-0.284D-01 0.195D-01 0.741D-02-0.228D-02 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.75D-04 DE=-3.93D-08 OVMax= 1.88D-04 + + Cycle 274 Pass 1 IDiag 3: + E= 89.1509339667919 Delta-E= -0.000000381020 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 274 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.78D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.127D+00-0.381D-02-0.538D-03-0.300D-01 0.147D-01 + Coeff-Com: 0.188D-01-0.339D-02 0.852D-02-0.313D-02 0.988D-01-0.788D-01 + Coeff-Com: -0.551D-01 0.272D-01-0.194D-01 0.180D-01 0.887D-02-0.298D-02 + Coeff-Com: 0.275D+01-0.175D+01 + Coeff: 0.131D+00-0.127D+00-0.381D-02-0.538D-03-0.300D-01 0.147D-01 + Coeff: 0.188D-01-0.339D-02 0.852D-02-0.313D-02 0.988D-01-0.788D-01 + Coeff: -0.551D-01 0.272D-01-0.194D-01 0.180D-01 0.887D-02-0.298D-02 + Coeff: 0.275D+01-0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=3.10D-04 DE=-3.81D-07 OVMax= 3.52D-04 + + Cycle 275 Pass 1 IDiag 3: + E= 89.1509346415778 Delta-E= 0.000000674786 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 275 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-02-0.835D-02 0.117D-01-0.916D-03-0.251D-01 0.241D-01 + Coeff-Com: 0.240D-03 0.309D-02 0.112D-01-0.244D-02 0.896D-01-0.709D-01 + Coeff-Com: -0.685D-01 0.476D-01-0.273D-01 0.238D-01 0.225D-02-0.217D-02 + Coeff-Com: -0.529D+00 0.153D+01 + Coeff: -0.541D-02-0.835D-02 0.117D-01-0.916D-03-0.251D-01 0.241D-01 + Coeff: 0.240D-03 0.309D-02 0.112D-01-0.244D-02 0.896D-01-0.709D-01 + Coeff: -0.685D-01 0.476D-01-0.273D-01 0.238D-01 0.225D-02-0.217D-02 + Coeff: -0.529D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.00D-05 DE= 6.75D-07 OVMax= 1.68D-05 + + Cycle 276 Pass 1 IDiag 3: + E= 89.1509346242947 Delta-E= -0.000000017283 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 276 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.690D-01-0.714D-01 0.236D-02-0.438D-02-0.113D-01 0.203D-02 + Coeff-Com: 0.135D-01 0.291D-02 0.548D-02-0.122D-01 0.118D+00-0.101D+00 + Coeff-Com: -0.476D-01 0.396D-01-0.271D-01 0.186D-01 0.776D-02-0.141D-02 + Coeff-Com: -0.263D+00 0.126D+01 + Coeff: 0.690D-01-0.714D-01 0.236D-02-0.438D-02-0.113D-01 0.203D-02 + Coeff: 0.135D-01 0.291D-02 0.548D-02-0.122D-01 0.118D+00-0.101D+00 + Coeff: -0.476D-01 0.396D-01-0.271D-01 0.186D-01 0.776D-02-0.141D-02 + Coeff: -0.263D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=1.76D-04 DE=-1.73D-08 OVMax= 1.87D-04 + + Cycle 277 Pass 1 IDiag 3: + E= 89.1509342432246 Delta-E= -0.000000381070 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 277 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.74D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.120D+00-0.179D-02 0.357D-02-0.323D-01 0.146D-01 + Coeff-Com: 0.186D-01-0.248D-02 0.927D-02-0.638D-02 0.109D+00-0.894D-01 + Coeff-Com: -0.539D-01 0.278D-01-0.201D-01 0.184D-01 0.841D-02-0.147D-02 + Coeff-Com: 0.268D+01-0.168D+01 + Coeff: 0.121D+00-0.120D+00-0.179D-02 0.357D-02-0.323D-01 0.146D-01 + Coeff: 0.186D-01-0.248D-02 0.927D-02-0.638D-02 0.109D+00-0.894D-01 + Coeff: -0.539D-01 0.278D-01-0.201D-01 0.184D-01 0.841D-02-0.147D-02 + Coeff: 0.268D+01-0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.91D-06 MaxDP=3.02D-04 DE=-3.81D-07 OVMax= 3.35D-04 + + Cycle 278 Pass 1 IDiag 3: + E= 89.1509348957106 Delta-E= 0.000000652486 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 278 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-01 0.409D-02 0.139D-01-0.712D-04-0.266D-01 0.224D-01 + Coeff-Com: 0.191D-02 0.401D-02 0.115D-01-0.506D-02 0.979D-01-0.836D-01 + Coeff-Com: -0.568D-01 0.390D-01-0.239D-01 0.219D-01 0.303D-02-0.152D-02 + Coeff-Com: -0.526D+00 0.152D+01 + Coeff: -0.196D-01 0.409D-02 0.139D-01-0.712D-04-0.266D-01 0.224D-01 + Coeff: 0.191D-02 0.401D-02 0.115D-01-0.506D-02 0.979D-01-0.836D-01 + Coeff: -0.568D-01 0.390D-01-0.239D-01 0.219D-01 0.303D-02-0.152D-02 + Coeff: -0.526D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=1.46D-05 DE= 6.52D-07 OVMax= 1.47D-05 + + Cycle 279 Pass 1 IDiag 3: + E= 89.1509348664649 Delta-E= -0.000000029246 Rises=F Damp=F + DIIS: error= 2.72D-05 at cycle 279 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.71D-05 + ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-01-0.638D-01 0.267D-02-0.475D-02-0.118D-01 0.340D-02 + Coeff-Com: 0.131D-01 0.274D-02 0.657D-02-0.124D-01 0.114D+00-0.943D-01 + Coeff-Com: -0.542D-01 0.452D-01-0.297D-01 0.199D-01 0.692D-02-0.118D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: 0.609D-01-0.638D-01 0.267D-02-0.475D-02-0.118D-01 0.340D-02 + Coeff: 0.131D-01 0.274D-02 0.657D-02-0.124D-01 0.114D+00-0.943D-01 + Coeff: -0.542D-01 0.452D-01-0.297D-01 0.199D-01 0.692D-02-0.118D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=1.75D-04 DE=-2.92D-08 OVMax= 1.87D-04 + + Cycle 280 Pass 1 IDiag 3: + E= 89.1509344881324 Delta-E= -0.000000378333 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 280 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.72D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.986D-01-0.983D-01-0.145D-02 0.202D-02-0.294D-01 0.125D-01 + Coeff-Com: 0.194D-01-0.224D-02 0.101D-01-0.790D-02 0.105D+00-0.841D-01 + Coeff-Com: -0.577D-01 0.337D-01-0.228D-01 0.194D-01 0.751D-02-0.120D-02 + Coeff-Com: 0.258D+01-0.158D+01 + Coeff: 0.986D-01-0.983D-01-0.145D-02 0.202D-02-0.294D-01 0.125D-01 + Coeff: 0.194D-01-0.224D-02 0.101D-01-0.790D-02 0.105D+00-0.841D-01 + Coeff: -0.577D-01 0.337D-01-0.228D-01 0.194D-01 0.751D-02-0.120D-02 + Coeff: 0.258D+01-0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.67D-06 MaxDP=2.81D-04 DE=-3.78D-07 OVMax= 3.15D-04 + + Cycle 281 Pass 1 IDiag 3: + E= 89.1509350954839 Delta-E= 0.000000607351 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 281 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-02-0.142D-01 0.101D-01-0.101D-02-0.241D-01 0.199D-01 + Coeff-Com: 0.421D-02 0.391D-02 0.114D-01-0.662D-02 0.974D-01-0.794D-01 + Coeff-Com: -0.652D-01 0.475D-01-0.281D-01 0.233D-01 0.278D-02-0.114D-02 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff: 0.200D-02-0.142D-01 0.101D-01-0.101D-02-0.241D-01 0.199D-01 + Coeff: 0.421D-02 0.391D-02 0.114D-01-0.662D-02 0.974D-01-0.794D-01 + Coeff: -0.652D-01 0.475D-01-0.281D-01 0.233D-01 0.278D-02-0.114D-02 + Coeff: -0.590D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=1.09D-05 DE= 6.07D-07 OVMax= 1.73D-05 + + Cycle 282 Pass 1 IDiag 3: + E= 89.1509350829137 Delta-E= -0.000000012570 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 282 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.69D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-01-0.639D-01 0.329D-02-0.526D-02-0.122D-01 0.412D-02 + Coeff-Com: 0.128D-01 0.341D-02 0.685D-02-0.135D-01 0.115D+00-0.973D-01 + Coeff-Com: -0.498D-01 0.428D-01-0.295D-01 0.193D-01 0.705D-02-0.536D-03 + Coeff-Com: -0.353D+00 0.135D+01 + Coeff: 0.607D-01-0.639D-01 0.329D-02-0.526D-02-0.122D-01 0.412D-02 + Coeff: 0.128D-01 0.341D-02 0.685D-02-0.135D-01 0.115D+00-0.973D-01 + Coeff: -0.498D-01 0.428D-01-0.295D-01 0.193D-01 0.705D-02-0.536D-03 + Coeff: -0.353D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=1.75D-04 DE=-1.26D-08 OVMax= 1.88D-04 + + Cycle 283 Pass 1 IDiag 3: + E= 89.1509347064512 Delta-E= -0.000000376463 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 283 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.70D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.932D-01-0.949D-01 0.595D-03 0.144D-02-0.309D-01 0.162D-01 + Coeff-Com: 0.165D-01-0.408D-03 0.104D-01-0.871D-02 0.106D+00-0.883D-01 + Coeff-Com: -0.538D-01 0.329D-01-0.246D-01 0.202D-01 0.707D-02-0.431D-03 + Coeff-Com: 0.254D+01-0.154D+01 + Coeff: 0.932D-01-0.949D-01 0.595D-03 0.144D-02-0.309D-01 0.162D-01 + Coeff: 0.165D-01-0.408D-03 0.104D-01-0.871D-02 0.106D+00-0.883D-01 + Coeff: -0.538D-01 0.329D-01-0.246D-01 0.202D-01 0.707D-02-0.431D-03 + Coeff: 0.254D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=2.74D-04 DE=-3.76D-07 OVMax= 3.01D-04 + + Cycle 284 Pass 1 IDiag 3: + E= 89.1509352956637 Delta-E= 0.000000589213 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 284 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.67D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-02-0.982D-02 0.107D-01-0.513D-03-0.253D-01 0.201D-01 + Coeff-Com: 0.480D-02 0.367D-02 0.120D-01-0.744D-02 0.973D-01-0.807D-01 + Coeff-Com: -0.592D-01 0.422D-01-0.272D-01 0.230D-01 0.274D-02-0.445D-03 + Coeff-Com: -0.595D+00 0.159D+01 + Coeff: -0.292D-02-0.982D-02 0.107D-01-0.513D-03-0.253D-01 0.201D-01 + Coeff: 0.480D-02 0.367D-02 0.120D-01-0.744D-02 0.973D-01-0.807D-01 + Coeff: -0.592D-01 0.422D-01-0.272D-01 0.230D-01 0.274D-02-0.445D-03 + Coeff: -0.595D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=8.84D-06 DE= 5.89D-07 OVMax= 1.24D-05 + + Cycle 285 Pass 1 IDiag 3: + E= 89.1509352772746 Delta-E= -0.000000018389 Rises=F Damp=F + DIIS: error= 2.68D-05 at cycle 285 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.67D-05 + ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D-01-0.570D-01 0.393D-02-0.521D-02-0.126D-01 0.469D-02 + Coeff-Com: 0.125D-01 0.387D-02 0.769D-02-0.142D-01 0.114D+00-0.952D-01 + Coeff-Com: -0.535D-01 0.459D-01-0.308D-01 0.197D-01 0.665D-02-0.304D-03 + Coeff-Com: -0.247D+00 0.124D+01 + Coeff: 0.529D-01-0.570D-01 0.393D-02-0.521D-02-0.126D-01 0.469D-02 + Coeff: 0.125D-01 0.387D-02 0.769D-02-0.142D-01 0.114D+00-0.952D-01 + Coeff: -0.535D-01 0.459D-01-0.308D-01 0.197D-01 0.665D-02-0.304D-03 + Coeff: -0.247D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=1.74D-04 DE=-1.84D-08 OVMax= 1.86D-04 + + Cycle 286 Pass 1 IDiag 1: + E= 89.1509349018688 Delta-E= -0.000000375406 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 286 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.68D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.765D-01-0.792D-01 0.156D-02 0.747D-03-0.289D-01 0.147D-01 + Coeff-Com: 0.164D-01-0.173D-03 0.114D-01-0.992D-02 0.105D+00-0.856D-01 + Coeff-Com: -0.564D-01 0.363D-01-0.257D-01 0.200D-01 0.688D-02-0.204D-03 + Coeff-Com: 0.246D+01-0.147D+01 + Coeff: 0.765D-01-0.792D-01 0.156D-02 0.747D-03-0.289D-01 0.147D-01 + Coeff: 0.164D-01-0.173D-03 0.114D-01-0.992D-02 0.105D+00-0.856D-01 + Coeff: -0.564D-01 0.363D-01-0.257D-01 0.200D-01 0.688D-02-0.204D-03 + Coeff: 0.246D+01-0.147D+01 + RMSDP=3.44D-06 MaxDP=2.59D-04 DE=-3.75D-07 OVMax= 1.86D-04 + + Cycle 287 Pass 1 IDiag 3: + E= 89.1509354603686 Delta-E= 0.000000558500 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 287 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-01-0.786D-02 0.193D-01-0.363D-03-0.411D-01 0.330D-01 + Coeff-Com: 0.423D-02 0.549D-02 0.187D-01-0.126D-01 0.113D+00-0.102D+00 + Coeff-Com: -0.563D-01 0.440D-01-0.342D-01 0.240D-01 0.241D-02 0.467D-02 + Coeff-Com: -0.186D+01 0.286D+01 + Coeff: -0.111D-01-0.786D-02 0.193D-01-0.363D-03-0.411D-01 0.330D-01 + Coeff: 0.423D-02 0.549D-02 0.187D-01-0.126D-01 0.113D+00-0.102D+00 + Coeff: -0.563D-01 0.440D-01-0.342D-01 0.240D-01 0.241D-02 0.467D-02 + Coeff: -0.186D+01 0.286D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.12D-04 DE= 5.58D-07 OVMax= 3.49D-04 + + Cycle 288 Pass 1 IDiag 3: + E= 89.1509361194703 Delta-E= 0.000000659102 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 288 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.197D-01 0.577D-02 0.386D-03-0.198D-01 0.949D-02 + Coeff-Com: 0.104D-01 0.305D-02 0.163D-01-0.116D-01 0.946D-01-0.779D-01 + Coeff-Com: -0.594D-01 0.409D-01-0.264D-01 0.237D-01 0.304D-02-0.139D-02 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff: 0.113D-01-0.197D-01 0.577D-02 0.386D-03-0.198D-01 0.949D-02 + Coeff: 0.104D-01 0.305D-02 0.163D-01-0.116D-01 0.946D-01-0.779D-01 + Coeff: -0.594D-01 0.409D-01-0.264D-01 0.237D-01 0.304D-02-0.139D-02 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=1.33D-04 DE= 6.59D-07 OVMax= 1.40D-04 + + Cycle 289 Pass 1 IDiag 3: + E= 89.1509358330031 Delta-E= -0.000000286467 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 289 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.58D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.281D-01 0.718D-02-0.278D-02-0.162D-01 0.889D-02 + Coeff-Com: 0.876D-02 0.387D-02 0.145D-01-0.125D-01 0.103D+00-0.861D-01 + Coeff-Com: -0.591D-01 0.450D-01-0.291D-01 0.234D-01 0.347D-02-0.105D-02 + Coeff-Com: 0.524D+00 0.473D+00 + Coeff: 0.198D-01-0.281D-01 0.718D-02-0.278D-02-0.162D-01 0.889D-02 + Coeff: 0.876D-02 0.387D-02 0.145D-01-0.125D-01 0.103D+00-0.861D-01 + Coeff: -0.591D-01 0.450D-01-0.291D-01 0.234D-01 0.347D-02-0.105D-02 + Coeff: 0.524D+00 0.473D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=9.96D-05 DE=-2.86D-07 OVMax= 1.04D-04 + + Cycle 290 Pass 1 IDiag 3: + E= 89.1509356223532 Delta-E= -0.000000210650 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 290 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.63D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-01-0.458D-01 0.840D-02-0.388D-02-0.186D-01 0.109D-01 + Coeff-Com: 0.987D-02 0.227D-02 0.168D-01-0.147D-01 0.113D+00-0.951D-01 + Coeff-Com: -0.563D-01 0.397D-01-0.298D-01 0.260D-01 0.253D-02-0.113D-03 + Coeff-Com: 0.248D+01-0.148D+01 + Coeff: 0.376D-01-0.458D-01 0.840D-02-0.388D-02-0.186D-01 0.109D-01 + Coeff: 0.987D-02 0.227D-02 0.168D-01-0.147D-01 0.113D+00-0.951D-01 + Coeff: -0.563D-01 0.397D-01-0.298D-01 0.260D-01 0.253D-02-0.113D-03 + Coeff: 0.248D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.66D-07 MaxDP=7.86D-05 DE=-2.11D-07 OVMax= 8.82D-05 + + Cycle 291 Pass 1 IDiag 3: + E= 89.1509357849418 Delta-E= 0.000000162589 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 291 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-01 0.102D-01 0.970D-02-0.392D-02-0.110D-01 0.488D-02 + Coeff-Com: 0.975D-02 0.522D-02 0.148D-01-0.170D-01 0.107D+00-0.828D-01 + Coeff-Com: -0.594D-01 0.415D-01-0.283D-01 0.213D-01 0.374D-02-0.307D-04 + Coeff-Com: -0.296D+01 0.396D+01 + Coeff: -0.229D-01 0.102D-01 0.970D-02-0.392D-02-0.110D-01 0.488D-02 + Coeff: 0.975D-02 0.522D-02 0.148D-01-0.170D-01 0.107D+00-0.828D-01 + Coeff: -0.594D-01 0.415D-01-0.283D-01 0.213D-01 0.374D-02-0.307D-04 + Coeff: -0.296D+01 0.396D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.36D-07 MaxDP=6.26D-05 DE= 1.63D-07 OVMax= 8.18D-05 + + Cycle 292 Pass 1 IDiag 3: + E= 89.1509359071806 Delta-E= 0.000000122239 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 292 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D-01-0.444D-01 0.371D-02-0.995D-02 0.159D-02-0.390D-02 + Coeff-Com: 0.736D-02 0.215D-03 0.122D-01-0.821D-02 0.907D-01-0.771D-01 + Coeff-Com: -0.666D-01 0.674D-01-0.363D-01 0.209D-01 0.279D-02-0.211D-02 + Coeff-Com: -0.258D+01 0.357D+01 + Coeff: 0.439D-01-0.444D-01 0.371D-02-0.995D-02 0.159D-02-0.390D-02 + Coeff: 0.736D-02 0.215D-03 0.122D-01-0.821D-02 0.907D-01-0.771D-01 + Coeff: -0.666D-01 0.674D-01-0.363D-01 0.209D-01 0.279D-02-0.211D-02 + Coeff: -0.258D+01 0.357D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=1.27D-04 DE= 1.22D-07 OVMax= 2.00D-04 + + Cycle 293 Pass 1 IDiag 3: + E= 89.1509358777612 Delta-E= -0.000000029419 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 293 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-03-0.356D-02 0.859D-04-0.355D-02 0.867D-02-0.103D-01 + Coeff-Com: 0.735D-02 0.129D-02 0.948D-02-0.167D-03 0.647D-01-0.512D-01 + Coeff-Com: -0.721D-01 0.579D-01-0.234D-01 0.178D-01 0.595D-02-0.798D-02 + Coeff-Com: -0.463D+00 0.146D+01 + Coeff: -0.357D-03-0.356D-02 0.859D-04-0.355D-02 0.867D-02-0.103D-01 + Coeff: 0.735D-02 0.129D-02 0.948D-02-0.167D-03 0.647D-01-0.512D-01 + Coeff: -0.721D-01 0.579D-01-0.234D-01 0.178D-01 0.595D-02-0.798D-02 + Coeff: -0.463D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=1.72D-04 DE=-2.94D-08 OVMax= 1.60D-04 + + Cycle 294 Pass 1 IDiag 3: + E= 89.1509355371072 Delta-E= -0.000000340654 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 294 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.374D-01 0.299D-01 0.160D-02 0.130D-02 0.122D-02-0.965D-02 + Coeff-Com: 0.121D-01 0.130D-02 0.118D-01-0.175D-02 0.632D-01-0.499D-01 + Coeff-Com: -0.727D-01 0.563D-01-0.228D-01 0.179D-01 0.592D-02-0.739D-02 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: -0.374D-01 0.299D-01 0.160D-02 0.130D-02 0.122D-02-0.965D-02 + Coeff: 0.121D-01 0.130D-02 0.118D-01-0.175D-02 0.632D-01-0.499D-01 + Coeff: -0.727D-01 0.563D-01-0.228D-01 0.179D-01 0.592D-02-0.739D-02 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=2.33D-04 DE=-3.41D-07 OVMax= 2.78D-04 + + Cycle 295 Pass 1 IDiag 3: + E= 89.1509360040118 Delta-E= 0.000000466905 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 295 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-01-0.350D-01 0.461D-02-0.516D-02-0.589D-02-0.697D-03 + Coeff-Com: 0.122D-01-0.252D-03 0.138D-01-0.746D-02 0.109D+00-0.958D-01 + Coeff-Com: -0.687D-01 0.582D-01-0.297D-01 0.218D-01 0.541D-02-0.419D-02 + Coeff-Com: -0.530D+00 0.153D+01 + Coeff: 0.294D-01-0.350D-01 0.461D-02-0.516D-02-0.589D-02-0.697D-03 + Coeff: 0.122D-01-0.252D-03 0.138D-01-0.746D-02 0.109D+00-0.958D-01 + Coeff: -0.687D-01 0.582D-01-0.297D-01 0.218D-01 0.541D-02-0.419D-02 + Coeff: -0.530D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=4.45D-05 DE= 4.67D-07 OVMax= 6.60D-05 + + Cycle 296 Pass 1 IDiag 3: + E= 89.1509359099045 Delta-E= -0.000000094107 Rises=F Damp=F + DIIS: error= 2.64D-05 at cycle 296 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-01-0.521D-01 0.127D-02-0.687D-02 0.713D-03-0.315D-02 + Coeff-Com: 0.888D-02-0.161D-02 0.148D-01-0.112D-02 0.100D+00-0.896D-01 + Coeff-Com: -0.745D-01 0.608D-01-0.280D-01 0.224D-01 0.505D-02-0.665D-02 + Coeff-Com: 0.223D+01-0.124D+01 + Coeff: 0.503D-01-0.521D-01 0.127D-02-0.687D-02 0.713D-03-0.315D-02 + Coeff: 0.888D-02-0.161D-02 0.148D-01-0.112D-02 0.100D+00-0.896D-01 + Coeff: -0.745D-01 0.608D-01-0.280D-01 0.224D-01 0.505D-02-0.665D-02 + Coeff: 0.223D+01-0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=9.12D-05 DE=-9.41D-08 OVMax= 1.46D-04 + + Cycle 297 Pass 1 IDiag 3: + E= 89.1509357873001 Delta-E= -0.000000122604 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 297 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-01-0.241D-01 0.556D-02-0.566D-02-0.180D-02-0.144D-02 + Coeff-Com: 0.815D-02 0.230D-02 0.978D-02-0.831D-02 0.950D-01-0.780D-01 + Coeff-Com: -0.680D-01 0.601D-01-0.309D-01 0.201D-01 0.513D-02-0.354D-02 + Coeff-Com: 0.279D+00 0.719D+00 + Coeff: 0.176D-01-0.241D-01 0.556D-02-0.566D-02-0.180D-02-0.144D-02 + Coeff: 0.815D-02 0.230D-02 0.978D-02-0.831D-02 0.950D-01-0.780D-01 + Coeff: -0.680D-01 0.601D-01-0.309D-01 0.201D-01 0.513D-02-0.354D-02 + Coeff: 0.279D+00 0.719D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=1.51D-04 DE=-1.23D-07 OVMax= 1.72D-04 + + Cycle 298 Pass 1 IDiag 3: + E= 89.1509354762338 Delta-E= -0.000000311066 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 298 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.63D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-03-0.981D-02 0.291D-02 0.395D-02-0.592D-02-0.128D-02 + Coeff-Com: 0.861D-02-0.561D-04 0.169D-01-0.309D-02 0.681D-01-0.484D-01 + Coeff-Com: -0.105D+00 0.874D-01-0.341D-01 0.234D-01 0.189D-02-0.536D-02 + Coeff-Com: 0.354D+01-0.254D+01 + Coeff: 0.806D-03-0.981D-02 0.291D-02 0.395D-02-0.592D-02-0.128D-02 + Coeff: 0.861D-02-0.561D-04 0.169D-01-0.309D-02 0.681D-01-0.484D-01 + Coeff: -0.105D+00 0.874D-01-0.341D-01 0.234D-01 0.189D-02-0.536D-02 + Coeff: 0.354D+01-0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.63D-06 MaxDP=3.66D-04 DE=-3.11D-07 OVMax= 4.44D-04 + + Cycle 299 Pass 1 IDiag 3: + E= 89.1509362428742 Delta-E= 0.000000766640 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 299 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-01-0.196D-01 0.401D-02 0.560D-03-0.827D-02 0.450D-02 + Coeff-Com: 0.223D-02 0.696D-03 0.171D-01 0.226D-02 0.654D-01-0.514D-01 + Coeff-Com: -0.892D-01 0.635D-01-0.219D-01 0.220D-01 0.202D-02-0.683D-02 + Coeff-Com: -0.413D+00 0.141D+01 + Coeff: 0.135D-01-0.196D-01 0.401D-02 0.560D-03-0.827D-02 0.450D-02 + Coeff: 0.223D-02 0.696D-03 0.171D-01 0.226D-02 0.654D-01-0.514D-01 + Coeff: -0.892D-01 0.635D-01-0.219D-01 0.220D-01 0.202D-02-0.683D-02 + Coeff: -0.413D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=1.58D-05 DE= 7.67D-07 OVMax= 2.70D-05 + + Cycle 300 Pass 1 IDiag 3: + E= 89.1509362347215 Delta-E= -0.000000008153 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 300 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D-01-0.688D-01 0.393D-02-0.699D-02-0.703D-02 0.284D-02 + Coeff-Com: 0.103D-01 0.222D-02 0.394D-02-0.124D-01 0.115D+00-0.968D-01 + Coeff-Com: -0.506D-01 0.482D-01-0.315D-01 0.196D-01 0.652D-02-0.211D-02 + Coeff-Com: -0.402D+00 0.140D+01 + Coeff: 0.653D-01-0.688D-01 0.393D-02-0.699D-02-0.703D-02 0.284D-02 + Coeff: 0.103D-01 0.222D-02 0.394D-02-0.124D-01 0.115D+00-0.968D-01 + Coeff: -0.506D-01 0.482D-01-0.315D-01 0.196D-01 0.652D-02-0.211D-02 + Coeff: -0.402D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.75D-04 DE=-8.15D-09 OVMax= 1.83D-04 + + Cycle 301 Pass 1 IDiag 3: + E= 89.1509358951180 Delta-E= -0.000000339604 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 301 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.54D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.129D+00-0.117D-02-0.483D-03-0.192D-01 0.683D-02 + Coeff-Com: 0.164D-01-0.342D-02 0.856D-02-0.623D-02 0.107D+00-0.894D-01 + Coeff-Com: -0.659D-01 0.516D-01-0.286D-01 0.203D-01 0.691D-02-0.332D-02 + Coeff-Com: 0.280D+01-0.180D+01 + Coeff: 0.131D+00-0.129D+00-0.117D-02-0.483D-03-0.192D-01 0.683D-02 + Coeff: 0.164D-01-0.342D-02 0.856D-02-0.623D-02 0.107D+00-0.894D-01 + Coeff: -0.659D-01 0.516D-01-0.286D-01 0.203D-01 0.691D-02-0.332D-02 + Coeff: 0.280D+01-0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.24D-04 DE=-3.40D-07 OVMax= 2.98D-04 + + Cycle 302 Pass 1 IDiag 3: + E= 89.1509365209104 Delta-E= 0.000000625792 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 302 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.51D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-01 0.137D-01 0.155D-01-0.720D-03-0.153D-01 0.114D-01 + Coeff-Com: 0.135D-02 0.192D-02 0.127D-01-0.621D-02 0.105D+00-0.917D-01 + Coeff-Com: -0.598D-01 0.492D-01-0.282D-01 0.245D-01 0.124D-02-0.320D-02 + Coeff-Com: -0.449D+00 0.145D+01 + Coeff: -0.302D-01 0.137D-01 0.155D-01-0.720D-03-0.153D-01 0.114D-01 + Coeff: 0.135D-02 0.192D-02 0.127D-01-0.621D-02 0.105D+00-0.917D-01 + Coeff: -0.598D-01 0.492D-01-0.282D-01 0.245D-01 0.124D-02-0.320D-02 + Coeff: -0.449D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=2.20D-05 DE= 6.26D-07 OVMax= 3.72D-05 + + Cycle 303 Pass 1 IDiag 3: + E= 89.1509364715303 Delta-E= -0.000000049380 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 303 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.51D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-01-0.427D-01 0.460D-02-0.506D-02-0.689D-02 0.216D-02 + Coeff-Com: 0.848D-02 0.222D-02 0.804D-02-0.961D-02 0.102D+00-0.845D-01 + Coeff-Com: -0.580D-01 0.504D-01-0.293D-01 0.206D-01 0.524D-02-0.336D-02 + Coeff-Com: 0.239D+00 0.759D+00 + Coeff: 0.379D-01-0.427D-01 0.460D-02-0.506D-02-0.689D-02 0.216D-02 + Coeff: 0.848D-02 0.222D-02 0.804D-02-0.961D-02 0.102D+00-0.845D-01 + Coeff: -0.580D-01 0.504D-01-0.293D-01 0.206D-01 0.524D-02-0.336D-02 + Coeff: 0.239D+00 0.759D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.05D-06 MaxDP=1.62D-04 DE=-4.94D-08 OVMax= 1.59D-04 + + Cycle 304 Pass 1 IDiag 3: + E= 89.1509361499984 Delta-E= -0.000000321532 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 304 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.53D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.887D-01-0.870D-01-0.150D-02-0.145D-02-0.159D-01 0.411D-02 + Coeff-Com: 0.146D-01-0.103D-02 0.108D-01-0.823D-02 0.898D-01-0.730D-01 + Coeff-Com: -0.584D-01 0.421D-01-0.236D-01 0.196D-01 0.633D-02-0.434D-02 + Coeff-Com: 0.281D+01-0.181D+01 + Coeff: 0.887D-01-0.870D-01-0.150D-02-0.145D-02-0.159D-01 0.411D-02 + Coeff: 0.146D-01-0.103D-02 0.108D-01-0.823D-02 0.898D-01-0.730D-01 + Coeff: -0.584D-01 0.421D-01-0.236D-01 0.196D-01 0.633D-02-0.434D-02 + Coeff: 0.281D+01-0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-06 MaxDP=2.93D-04 DE=-3.22D-07 OVMax= 2.95D-04 + + Cycle 305 Pass 1 IDiag 3: + E= 89.1509367275530 Delta-E= 0.000000577555 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 305 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-01-0.231D-01 0.881D-02-0.346D-02-0.128D-01 0.110D-01 + Coeff-Com: 0.369D-02 0.285D-02 0.115D-01-0.645D-02 0.929D-01-0.764D-01 + Coeff-Com: -0.741D-01 0.641D-01-0.335D-01 0.250D-01 0.175D-02-0.315D-02 + Coeff-Com: -0.543D+00 0.154D+01 + Coeff: 0.132D-01-0.231D-01 0.881D-02-0.346D-02-0.128D-01 0.110D-01 + Coeff: 0.369D-02 0.285D-02 0.115D-01-0.645D-02 0.929D-01-0.764D-01 + Coeff: -0.741D-01 0.641D-01-0.335D-01 0.250D-01 0.175D-02-0.315D-02 + Coeff: -0.543D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=8.16D-06 DE= 5.78D-07 OVMax= 1.89D-05 + + Cycle 306 Pass 1 IDiag 3: + E= 89.1509367119379 Delta-E= -0.000000015615 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 306 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.50D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.533D-01 0.420D-02-0.529D-02-0.824D-02 0.183D-02 + Coeff-Com: 0.107D-01 0.339D-02 0.677D-02-0.131D-01 0.102D+00-0.850D-01 + Coeff-Com: -0.493D-01 0.431D-01-0.278D-01 0.185D-01 0.623D-02-0.167D-02 + Coeff-Com: -0.242D+00 0.124D+01 + Coeff: 0.494D-01-0.533D-01 0.420D-02-0.529D-02-0.824D-02 0.183D-02 + Coeff: 0.107D-01 0.339D-02 0.677D-02-0.131D-01 0.102D+00-0.850D-01 + Coeff: -0.493D-01 0.431D-01-0.278D-01 0.185D-01 0.623D-02-0.167D-02 + Coeff: -0.242D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.69D-04 DE=-1.56D-08 OVMax= 1.74D-04 + + Cycle 307 Pass 1 IDiag 3: + E= 89.1509363736668 Delta-E= -0.000000338271 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 307 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.51D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.832D-01 0.292D-02-0.647D-03-0.200D-01 0.719D-02 + Coeff-Com: 0.150D-01-0.583D-03 0.105D-01-0.106D-01 0.954D-01-0.792D-01 + Coeff-Com: -0.516D-01 0.370D-01-0.244D-01 0.192D-01 0.658D-02-0.223D-02 + Coeff-Com: 0.266D+01-0.167D+01 + Coeff: 0.806D-01-0.832D-01 0.292D-02-0.647D-03-0.200D-01 0.719D-02 + Coeff: 0.150D-01-0.583D-03 0.105D-01-0.106D-01 0.954D-01-0.792D-01 + Coeff: -0.516D-01 0.370D-01-0.244D-01 0.192D-01 0.658D-02-0.223D-02 + Coeff: 0.266D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=2.86D-04 DE=-3.38D-07 OVMax= 2.97D-04 + + Cycle 308 Pass 1 IDiag 3: + E= 89.1509369472051 Delta-E= 0.000000573538 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 308 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.48D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.752D-02-0.494D-02 0.117D-01-0.196D-02-0.167D-01 0.120D-01 + Coeff-Com: 0.425D-02 0.374D-02 0.122D-01-0.917D-02 0.931D-01-0.787D-01 + Coeff-Com: -0.598D-01 0.492D-01-0.285D-01 0.230D-01 0.222D-02-0.212D-02 + Coeff-Com: -0.537D+00 0.154D+01 + Coeff: -0.752D-02-0.494D-02 0.117D-01-0.196D-02-0.167D-01 0.120D-01 + Coeff: 0.425D-02 0.374D-02 0.122D-01-0.917D-02 0.931D-01-0.787D-01 + Coeff: -0.598D-01 0.492D-01-0.285D-01 0.230D-01 0.222D-02-0.212D-02 + Coeff: -0.537D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=1.25D-05 DE= 5.74D-07 OVMax= 1.38D-05 + + Cycle 309 Pass 1 IDiag 3: + E= 89.1509369254682 Delta-E= -0.000000021737 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 309 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.48D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D-01-0.623D-01 0.250D-02-0.668D-02-0.861D-02 0.324D-02 + Coeff-Com: 0.111D-01 0.371D-02 0.718D-02-0.134D-01 0.986D-01-0.804D-01 + Coeff-Com: -0.553D-01 0.502D-01-0.319D-01 0.202D-01 0.531D-02-0.111D-02 + Coeff-Com: -0.219D+00 0.122D+01 + Coeff: 0.602D-01-0.623D-01 0.250D-02-0.668D-02-0.861D-02 0.324D-02 + Coeff: 0.111D-01 0.371D-02 0.718D-02-0.134D-01 0.986D-01-0.804D-01 + Coeff: -0.553D-01 0.502D-01-0.319D-01 0.202D-01 0.531D-02-0.111D-02 + Coeff: -0.219D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.69D-04 DE=-2.17D-08 OVMax= 1.75D-04 + + Cycle 310 Pass 1 IDiag 3: + E= 89.1509365869779 Delta-E= -0.000000338490 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 310 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.49D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-01-0.955D-01 0.335D-03-0.373D-02-0.195D-01 0.889D-02 + Coeff-Com: 0.150D-01 0.665D-03 0.109D-01-0.117D-01 0.944D-01-0.784D-01 + Coeff-Com: -0.563D-01 0.451D-01-0.290D-01 0.212D-01 0.484D-02-0.104D-02 + Coeff-Com: 0.254D+01-0.155D+01 + Coeff: 0.962D-01-0.955D-01 0.335D-03-0.373D-02-0.195D-01 0.889D-02 + Coeff: 0.150D-01 0.665D-03 0.109D-01-0.117D-01 0.944D-01-0.784D-01 + Coeff: -0.563D-01 0.451D-01-0.290D-01 0.212D-01 0.484D-02-0.104D-02 + Coeff: 0.254D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=2.67D-04 DE=-3.38D-07 OVMax= 2.74D-04 + + Cycle 311 Pass 1 IDiag 3: + E= 89.1509371195189 Delta-E= 0.000000532541 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 311 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.380D-02-0.140D-01 0.845D-02-0.280D-02-0.150D-01 0.102D-01 + Coeff-Com: 0.716D-02 0.407D-02 0.117D-01-0.106D-01 0.889D-01-0.728D-01 + Coeff-Com: -0.591D-01 0.475D-01-0.288D-01 0.227D-01 0.266D-02-0.165D-02 + Coeff-Com: -0.595D+00 0.159D+01 + Coeff: 0.380D-02-0.140D-01 0.845D-02-0.280D-02-0.150D-01 0.102D-01 + Coeff: 0.716D-02 0.407D-02 0.117D-01-0.106D-01 0.889D-01-0.728D-01 + Coeff: -0.591D-01 0.475D-01-0.288D-01 0.227D-01 0.266D-02-0.165D-02 + Coeff: -0.595D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=7.91D-06 DE= 5.33D-07 OVMax= 1.75D-05 + + Cycle 312 Pass 1 IDiag 3: + E= 89.1509371064958 Delta-E= -0.000000013023 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 312 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.47D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-01-0.584D-01 0.348D-02-0.683D-02-0.921D-02 0.409D-02 + Coeff-Com: 0.106D-01 0.420D-02 0.769D-02-0.143D-01 0.996D-01-0.811D-01 + Coeff-Com: -0.559D-01 0.514D-01-0.329D-01 0.203D-01 0.502D-02-0.489D-03 + Coeff-Com: -0.366D+00 0.136D+01 + Coeff: 0.554D-01-0.584D-01 0.348D-02-0.683D-02-0.921D-02 0.409D-02 + Coeff: 0.106D-01 0.420D-02 0.769D-02-0.143D-01 0.996D-01-0.811D-01 + Coeff: -0.559D-01 0.514D-01-0.329D-01 0.203D-01 0.502D-02-0.489D-03 + Coeff: -0.366D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.68D-04 DE=-1.30D-08 OVMax= 1.81D-04 + + Cycle 313 Pass 1 IDiag 3: + E= 89.1509367688277 Delta-E= -0.000000337668 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 313 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.48D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.819D-01-0.833D-01 0.173D-02-0.324D-02-0.200D-01 0.994D-02 + Coeff-Com: 0.144D-01 0.107D-02 0.110D-01-0.123D-01 0.925D-01-0.763D-01 + Coeff-Com: -0.552D-01 0.451D-01-0.307D-01 0.219D-01 0.438D-02-0.384D-03 + Coeff-Com: 0.246D+01-0.146D+01 + Coeff: 0.819D-01-0.833D-01 0.173D-02-0.324D-02-0.200D-01 0.994D-02 + Coeff: 0.144D-01 0.107D-02 0.110D-01-0.123D-01 0.925D-01-0.763D-01 + Coeff: -0.552D-01 0.451D-01-0.307D-01 0.219D-01 0.438D-02-0.384D-03 + Coeff: 0.246D+01-0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-06 MaxDP=2.51D-04 DE=-3.38D-07 OVMax= 2.57D-04 + + Cycle 314 Pass 1 IDiag 3: + E= 89.1509372701812 Delta-E= 0.000000501353 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 314 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-02-0.182D-01 0.892D-02-0.373D-02-0.155D-01 0.113D-01 + Coeff-Com: 0.635D-02 0.474D-02 0.122D-01-0.119D-01 0.933D-01-0.778D-01 + Coeff-Com: -0.525D-01 0.409D-01-0.277D-01 0.223D-01 0.276D-02-0.111D-02 + Coeff-Com: -0.633D+00 0.163D+01 + Coeff: 0.806D-02-0.182D-01 0.892D-02-0.373D-02-0.155D-01 0.113D-01 + Coeff: 0.635D-02 0.474D-02 0.122D-01-0.119D-01 0.933D-01-0.778D-01 + Coeff: -0.525D-01 0.409D-01-0.277D-01 0.223D-01 0.276D-02-0.111D-02 + Coeff: -0.633D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=7.03D-06 DE= 5.01D-07 OVMax= 1.49D-05 + + Cycle 315 Pass 1 IDiag 3: + E= 89.1509372581149 Delta-E= -0.000000012066 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 315 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.46D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-01-0.506D-01 0.406D-02-0.658D-02-0.939D-02 0.385D-02 + Coeff-Com: 0.112D-01 0.419D-02 0.819D-02-0.147D-01 0.965D-01-0.775D-01 + Coeff-Com: -0.598D-01 0.558D-01-0.346D-01 0.209D-01 0.453D-02-0.137D-03 + Coeff-Com: -0.356D+00 0.135D+01 + Coeff: 0.469D-01-0.506D-01 0.406D-02-0.658D-02-0.939D-02 0.385D-02 + Coeff: 0.112D-01 0.419D-02 0.819D-02-0.147D-01 0.965D-01-0.775D-01 + Coeff: -0.598D-01 0.558D-01-0.346D-01 0.209D-01 0.453D-02-0.137D-03 + Coeff: -0.356D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.68D-04 DE=-1.21D-08 OVMax= 1.78D-04 + + Cycle 316 Pass 1 IDiag 1: + E= 89.1509369213481 Delta-E= -0.000000336767 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 316 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.47D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.573D-01-0.614D-01 0.445D-02-0.358D-02-0.194D-01 0.101D-01 + Coeff-Com: 0.131D-01 0.211D-02 0.119D-01-0.138D-01 0.937D-01-0.769D-01 + Coeff-Com: -0.566D-01 0.470D-01-0.313D-01 0.219D-01 0.400D-02 0.304D-04 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.573D-01-0.614D-01 0.445D-02-0.358D-02-0.194D-01 0.101D-01 + Coeff: 0.131D-01 0.211D-02 0.119D-01-0.138D-01 0.937D-01-0.769D-01 + Coeff: -0.566D-01 0.470D-01-0.313D-01 0.219D-01 0.400D-02 0.304D-04 + Coeff: 0.236D+01-0.136D+01 + RMSDP=3.07D-06 MaxDP=2.33D-04 DE=-3.37D-07 OVMax= 1.78D-04 + + Cycle 317 Pass 1 IDiag 3: + E= 89.1509373868030 Delta-E= 0.000000465455 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 317 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-02-0.166D-01 0.130D-01-0.135D-02-0.268D-01 0.179D-01 + Coeff-Com: 0.854D-02 0.477D-02 0.162D-01-0.158D-01 0.101D+00-0.877D-01 + Coeff-Com: -0.567D-01 0.497D-01-0.332D-01 0.222D-01 0.231D-02 0.270D-02 + Coeff-Com: -0.166D+01 0.266D+01 + Coeff: 0.324D-02-0.166D-01 0.130D-01-0.135D-02-0.268D-01 0.179D-01 + Coeff: 0.854D-02 0.477D-02 0.162D-01-0.158D-01 0.101D+00-0.877D-01 + Coeff: -0.567D-01 0.497D-01-0.332D-01 0.222D-01 0.231D-02 0.270D-02 + Coeff: -0.166D+01 0.266D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=2.22D-04 DE= 4.65D-07 OVMax= 2.27D-04 + + Cycle 318 Pass 1 IDiag 3: + E= 89.1509378229130 Delta-E= 0.000000436110 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 318 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.41D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.260D-01-0.326D-01 0.546D-02-0.378D-02-0.148D-01 0.914D-02 + Coeff-Com: 0.843D-02 0.384D-02 0.162D-01-0.128D-01 0.892D-01-0.730D-01 + Coeff-Com: -0.711D-01 0.614D-01-0.343D-01 0.242D-01 0.251D-02-0.143D-02 + Coeff-Com: -0.456D+00 0.145D+01 + Coeff: 0.260D-01-0.326D-01 0.546D-02-0.378D-02-0.148D-01 0.914D-02 + Coeff: 0.843D-02 0.384D-02 0.162D-01-0.128D-01 0.892D-01-0.730D-01 + Coeff: -0.711D-01 0.614D-01-0.343D-01 0.242D-01 0.251D-02-0.143D-02 + Coeff: -0.456D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=6.10D-05 DE= 4.36D-07 OVMax= 8.62D-05 + + Cycle 319 Pass 1 IDiag 3: + E= 89.1509376947970 Delta-E= -0.000000128116 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 319 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.41D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.354D-01 0.612D-02-0.660D-02-0.103D-01 0.671D-02 + Coeff-Com: 0.876D-02 0.497D-02 0.109D-01-0.140D-01 0.919D-01-0.739D-01 + Coeff-Com: -0.611D-01 0.537D-01-0.326D-01 0.206D-01 0.426D-02-0.354D-03 + Coeff-Com: 0.126D+00 0.872D+00 + Coeff: 0.290D-01-0.354D-01 0.612D-02-0.660D-02-0.103D-01 0.671D-02 + Coeff: 0.876D-02 0.497D-02 0.109D-01-0.140D-01 0.919D-01-0.739D-01 + Coeff: -0.611D-01 0.537D-01-0.326D-01 0.206D-01 0.426D-02-0.354D-03 + Coeff: 0.126D+00 0.872D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-06 MaxDP=1.57D-04 DE=-1.28D-07 OVMax= 1.61D-04 + + Cycle 320 Pass 1 IDiag 3: + E= 89.1509373840936 Delta-E= -0.000000310703 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 320 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.43D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-01-0.474D-01 0.684D-02-0.611D-02-0.163D-01 0.111D-01 + Coeff-Com: 0.102D-01 0.412D-02 0.137D-01-0.138D-01 0.895D-01-0.749D-01 + Coeff-Com: -0.556D-01 0.454D-01-0.301D-01 0.195D-01 0.564D-02-0.391D-04 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.408D-01-0.474D-01 0.684D-02-0.611D-02-0.163D-01 0.111D-01 + Coeff: 0.102D-01 0.412D-02 0.137D-01-0.138D-01 0.895D-01-0.749D-01 + Coeff: -0.556D-01 0.454D-01-0.301D-01 0.195D-01 0.564D-02-0.391D-04 + Coeff: 0.236D+01-0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.06D-04 DE=-3.11D-07 OVMax= 2.07D-04 + + Cycle 321 Pass 1 IDiag 3: + E= 89.1509377905304 Delta-E= 0.000000406437 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 321 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02-0.889D-02 0.911D-02-0.464D-02-0.150D-01 0.119D-01 + Coeff-Com: 0.602D-02 0.566D-02 0.145D-01-0.122D-01 0.815D-01-0.655D-01 + Coeff-Com: -0.664D-01 0.567D-01-0.335D-01 0.226D-01 0.325D-02-0.115D-02 + Coeff-Com: -0.834D+00 0.183D+01 + Coeff: -0.145D-02-0.889D-02 0.911D-02-0.464D-02-0.150D-01 0.119D-01 + Coeff: 0.602D-02 0.566D-02 0.145D-01-0.122D-01 0.815D-01-0.655D-01 + Coeff: -0.664D-01 0.567D-01-0.335D-01 0.226D-01 0.325D-02-0.115D-02 + Coeff: -0.834D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.06D-05 DE= 4.06D-07 OVMax= 1.88D-05 + + Cycle 322 Pass 1 IDiag 3: + E= 89.1509378052087 Delta-E= 0.000000014678 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 322 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-01-0.728D-01 0.119D-02-0.626D-02-0.897D-02 0.148D-02 + Coeff-Com: 0.139D-01 0.418D-02 0.762D-02-0.170D-01 0.966D-01-0.777D-01 + Coeff-Com: -0.549D-01 0.525D-01-0.336D-01 0.185D-01 0.493D-02 0.145D-02 + Coeff-Com: -0.121D+01 0.220D+01 + Coeff: 0.719D-01-0.728D-01 0.119D-02-0.626D-02-0.897D-02 0.148D-02 + Coeff: 0.139D-01 0.418D-02 0.762D-02-0.170D-01 0.966D-01-0.777D-01 + Coeff: -0.549D-01 0.525D-01-0.336D-01 0.185D-01 0.493D-02 0.145D-02 + Coeff: -0.121D+01 0.220D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.53D-04 DE= 1.47D-08 OVMax= 2.15D-04 + + Cycle 323 Pass 1 IDiag 3: + E= 89.1509374961397 Delta-E= -0.000000309069 Rises=F Damp=F + DIIS: error= 2.45D-05 at cycle 323 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.795D-01-0.811D-01 0.138D-02-0.386D-02-0.178D-01 0.807D-02 + Coeff-Com: 0.150D-01 0.337D-02 0.113D-01-0.173D-01 0.978D-01-0.783D-01 + Coeff-Com: -0.607D-01 0.537D-01-0.347D-01 0.208D-01 0.450D-02 0.130D-02 + Coeff-Com: 0.213D+01-0.114D+01 + Coeff: 0.795D-01-0.811D-01 0.138D-02-0.386D-02-0.178D-01 0.807D-02 + Coeff: 0.150D-01 0.337D-02 0.113D-01-0.173D-01 0.978D-01-0.783D-01 + Coeff: -0.607D-01 0.537D-01-0.347D-01 0.208D-01 0.450D-02 0.130D-02 + Coeff: 0.213D+01-0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.48D-06 MaxDP=1.64D-04 DE=-3.09D-07 OVMax= 2.27D-04 + + Cycle 324 Pass 1 IDiag 3: + E= 89.1509378299952 Delta-E= 0.000000333855 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 324 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-02-0.182D-01 0.109D-01-0.458D-02-0.161D-01 0.111D-01 + Coeff-Com: 0.716D-02 0.620D-02 0.119D-01-0.170D-01 0.103D+00-0.849D-01 + Coeff-Com: -0.593D-01 0.563D-01-0.361D-01 0.218D-01 0.231D-02 0.230D-02 + Coeff-Com: -0.645D+00 0.164D+01 + Coeff: 0.693D-02-0.182D-01 0.109D-01-0.458D-02-0.161D-01 0.111D-01 + Coeff: 0.716D-02 0.620D-02 0.119D-01-0.170D-01 0.103D+00-0.849D-01 + Coeff: -0.593D-01 0.563D-01-0.361D-01 0.218D-01 0.231D-02 0.230D-02 + Coeff: -0.645D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=5.87D-05 DE= 3.34D-07 OVMax= 6.72D-05 + + Cycle 325 Pass 1 IDiag 3: + E= 89.1509377135435 Delta-E= -0.000000116452 Rises=F Damp=F + DIIS: error= 2.44D-05 at cycle 325 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-01 0.651D-01 0.255D-01-0.385D-02-0.217D-01 0.259D-01 + Coeff-Com: -0.796D-02 0.986D-02 0.166D-01-0.114D-01 0.854D-01-0.695D-01 + Coeff-Com: -0.785D-01 0.737D-01-0.415D-01 0.262D-01-0.219D-02 0.257D-02 + Coeff-Com: 0.499D+01-0.399D+01 + Coeff: -0.913D-01 0.651D-01 0.255D-01-0.385D-02-0.217D-01 0.259D-01 + Coeff: -0.796D-02 0.986D-02 0.166D-01-0.114D-01 0.854D-01-0.695D-01 + Coeff: -0.785D-01 0.737D-01-0.415D-01 0.262D-01-0.219D-02 0.257D-02 + Coeff: 0.499D+01-0.399D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=1.27D-04 DE=-1.16D-07 OVMax= 1.67D-04 + + Cycle 326 Pass 1 IDiag 3: + E= 89.1509379681984 Delta-E= 0.000000254655 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 326 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.727D-01-0.684D-01-0.581D-02 0.963D-03-0.154D-01 0.339D-02 + Coeff-Com: 0.139D-01-0.230D-03 0.156D-01-0.393D-02 0.410D-01-0.163D-01 + Coeff-Com: -0.947D-01 0.650D-01-0.257D-01 0.207D-01 0.294D-02-0.432D-02 + Coeff-Com: -0.182D+01 0.282D+01 + Coeff: 0.727D-01-0.684D-01-0.581D-02 0.963D-03-0.154D-01 0.339D-02 + Coeff: 0.139D-01-0.230D-03 0.156D-01-0.393D-02 0.410D-01-0.163D-01 + Coeff: -0.947D-01 0.650D-01-0.257D-01 0.207D-01 0.294D-02-0.432D-02 + Coeff: -0.182D+01 0.282D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=8.92D-05 DE= 2.55D-07 OVMax= 1.63D-04 + + Cycle 327 Pass 1 IDiag 3: + E= 89.1509381300375 Delta-E= 0.000000161839 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 327 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.694D-02-0.164D-01 0.257D-01-0.240D-02-0.244D-01 0.387D-01 + Coeff-Com: -0.266D-01 0.107D-01 0.216D-01 0.661D-02 0.744D-01-0.562D-01 + Coeff-Com: -0.116D+00 0.875D-01-0.401D-01 0.267D-01 0.252D-02-0.420D-02 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff: -0.694D-02-0.164D-01 0.257D-01-0.240D-02-0.244D-01 0.387D-01 + Coeff: -0.266D-01 0.107D-01 0.216D-01 0.661D-02 0.744D-01-0.562D-01 + Coeff: -0.116D+00 0.875D-01-0.401D-01 0.267D-01 0.252D-02-0.420D-02 + Coeff: -0.244D+01 0.344D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.47D-06 MaxDP=2.17D-04 DE= 1.62D-07 OVMax= 3.68D-04 + + Cycle 328 Pass 1 IDiag 3: + E= 89.1509382496306 Delta-E= 0.000000119593 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 328 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.981D-02-0.119D-01-0.574D-02 0.127D-01-0.707D-02-0.552D-02 + Coeff-Com: 0.634D-02-0.799D-02 0.190D-01 0.198D-01 0.369D-01-0.963D-02 + Coeff-Com: -0.118D+00 0.603D-01-0.114D-01 0.151D-01 0.971D-02-0.137D-01 + Coeff-Com: -0.639D+00 0.164D+01 + Coeff: 0.981D-02-0.119D-01-0.574D-02 0.127D-01-0.707D-02-0.552D-02 + Coeff: 0.634D-02-0.799D-02 0.190D-01 0.198D-01 0.369D-01-0.963D-02 + Coeff: -0.118D+00 0.603D-01-0.114D-01 0.151D-01 0.971D-02-0.137D-01 + Coeff: -0.639D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=1.56D-04 DE= 1.20D-07 OVMax= 2.45D-04 + + Cycle 329 Pass 1 IDiag 3: + E= 89.1509380825055 Delta-E= -0.000000167125 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 329 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D-01-0.596D-01 0.557D-02-0.577D-02-0.760D-02 0.104D-01 + Coeff-Com: -0.143D-02-0.389D-02 0.116D-01 0.121D-01 0.686D-01-0.476D-01 + Coeff-Com: -0.885D-01 0.550D-01-0.210D-01 0.201D-01 0.421D-02-0.844D-02 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: 0.561D-01-0.596D-01 0.557D-02-0.577D-02-0.760D-02 0.104D-01 + Coeff: -0.143D-02-0.389D-02 0.116D-01 0.121D-01 0.686D-01-0.476D-01 + Coeff: -0.885D-01 0.550D-01-0.210D-01 0.201D-01 0.421D-02-0.844D-02 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.61D-04 DE=-1.67D-07 OVMax= 1.28D-04 + + Cycle 330 Pass 1 IDiag 3: + E= 89.1509378175406 Delta-E= -0.000000264965 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 330 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-01-0.772D-01 0.585D-02-0.556D-02-0.160D-01 0.202D-01 + Coeff-Com: -0.412D-02-0.537D-02 0.156D-01 0.168D-01 0.557D-01-0.364D-01 + Coeff-Com: -0.980D-01 0.583D-01-0.208D-01 0.216D-01 0.348D-02-0.944D-02 + Coeff-Com: 0.184D+01-0.844D+00 + Coeff: 0.746D-01-0.772D-01 0.585D-02-0.556D-02-0.160D-01 0.202D-01 + Coeff: -0.412D-02-0.537D-02 0.156D-01 0.168D-01 0.557D-01-0.364D-01 + Coeff: -0.980D-01 0.583D-01-0.208D-01 0.216D-01 0.348D-02-0.944D-02 + Coeff: 0.184D+01-0.844D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.41D-04 DE=-2.65D-07 OVMax= 1.14D-04 + + Cycle 331 Pass 1 IDiag 3: + E= 89.1509380507750 Delta-E= 0.000000233234 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 331 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-01-0.283D-01 0.508D-02 0.657D-02-0.139D-01 0.606D-02 + Coeff-Com: 0.383D-02-0.478D-02 0.647D-02 0.130D-01 0.868D-01-0.609D-01 + Coeff-Com: -0.848D-01 0.484D-01-0.176D-01 0.175D-01 0.601D-02-0.907D-02 + Coeff-Com: -0.188D+01 0.288D+01 + Coeff: 0.194D-01-0.283D-01 0.508D-02 0.657D-02-0.139D-01 0.606D-02 + Coeff: 0.383D-02-0.478D-02 0.647D-02 0.130D-01 0.868D-01-0.609D-01 + Coeff: -0.848D-01 0.484D-01-0.176D-01 0.175D-01 0.601D-02-0.907D-02 + Coeff: -0.188D+01 0.288D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.07D-04 DE= 2.33D-07 OVMax= 8.76D-05 + + Cycle 332 Pass 1 IDiag 3: + E= 89.1509382294198 Delta-E= 0.000000178645 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 332 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-01-0.649D-01 0.669D-02-0.142D-01-0.658D-02 0.171D-01 + Coeff-Com: -0.546D-02 0.203D-02 0.774D-02 0.404D-02 0.814D-01-0.678D-01 + Coeff-Com: -0.643D-01 0.537D-01-0.326D-01 0.233D-01 0.412D-02-0.587D-02 + Coeff-Com: -0.149D+01 0.249D+01 + Coeff: 0.626D-01-0.649D-01 0.669D-02-0.142D-01-0.658D-02 0.171D-01 + Coeff: -0.546D-02 0.203D-02 0.774D-02 0.404D-02 0.814D-01-0.678D-01 + Coeff: -0.643D-01 0.537D-01-0.326D-01 0.233D-01 0.412D-02-0.587D-02 + Coeff: -0.149D+01 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=1.74D-05 DE= 1.79D-07 OVMax= 3.70D-05 + + Cycle 333 Pass 1 IDiag 3: + E= 89.1509382265731 Delta-E= -0.000000002847 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 333 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.303D-01 0.311D-02-0.930D-03 0.127D-02-0.863D-02 + Coeff-Com: 0.971D-02-0.143D-02-0.364D-03-0.237D-02 0.931D-01-0.732D-01 + Coeff-Com: -0.510D-01 0.399D-01-0.220D-01 0.190D-01 0.601D-02-0.669D-02 + Coeff-Com: 0.278D-01 0.971D+00 + Coeff: 0.258D-01-0.303D-01 0.311D-02-0.930D-03 0.127D-02-0.863D-02 + Coeff: 0.971D-02-0.143D-02-0.364D-03-0.237D-02 0.931D-01-0.732D-01 + Coeff: -0.510D-01 0.399D-01-0.220D-01 0.190D-01 0.601D-02-0.669D-02 + Coeff: 0.278D-01 0.971D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=1.60D-04 DE=-2.85D-09 OVMax= 1.32D-04 + + Cycle 334 Pass 1 IDiag 3: + E= 89.1509379567697 Delta-E= -0.000000269803 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 334 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-01-0.178D-01-0.420D-02 0.143D-01-0.713D-02-0.170D-01 + Coeff-Com: 0.248D-01-0.849D-02 0.742D-03 0.658D-02 0.872D-01-0.617D-01 + Coeff-Com: -0.663D-01 0.341D-01-0.138D-01 0.182D-01 0.853D-02-0.979D-02 + Coeff-Com: 0.385D+01-0.285D+01 + Coeff: 0.120D-01-0.178D-01-0.420D-02 0.143D-01-0.713D-02-0.170D-01 + Coeff: 0.248D-01-0.849D-02 0.742D-03 0.658D-02 0.872D-01-0.617D-01 + Coeff: -0.663D-01 0.341D-01-0.138D-01 0.182D-01 0.853D-02-0.979D-02 + Coeff: 0.385D+01-0.285D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=4.59D-04 DE=-2.70D-07 OVMax= 3.94D-04 + + Cycle 335 Pass 1 IDiag 3: + E= 89.1509387340675 Delta-E= 0.000000777298 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 335 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-01-0.237D-01 0.128D-01-0.456D-02-0.153D-01 0.189D-01 + Coeff-Com: -0.677D-02 0.130D-02 0.628D-02 0.622D-02 0.905D-01-0.805D-01 + Coeff-Com: -0.570D-01 0.409D-01-0.198D-01 0.225D-01 0.194D-02-0.689D-02 + Coeff-Com: -0.321D+00 0.132D+01 + Coeff: 0.136D-01-0.237D-01 0.128D-01-0.456D-02-0.153D-01 0.189D-01 + Coeff: -0.677D-02 0.130D-02 0.628D-02 0.622D-02 0.905D-01-0.805D-01 + Coeff: -0.570D-01 0.409D-01-0.198D-01 0.225D-01 0.194D-02-0.689D-02 + Coeff: -0.321D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=9.10D-06 DE= 7.77D-07 OVMax= 1.22D-05 + + Cycle 336 Pass 1 IDiag 3: + E= 89.1509387238257 Delta-E= -0.000000010242 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 336 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.644D-01-0.651D-01-0.185D-03-0.109D-03-0.272D-02-0.752D-02 + Coeff-Com: 0.125D-01-0.133D-03-0.162D-04-0.516D-02 0.897D-01-0.709D-01 + Coeff-Com: -0.498D-01 0.413D-01-0.250D-01 0.190D-01 0.619D-02-0.534D-02 + Coeff-Com: -0.181D+00 0.118D+01 + Coeff: 0.644D-01-0.651D-01-0.185D-03-0.109D-03-0.272D-02-0.752D-02 + Coeff: 0.125D-01-0.133D-03-0.162D-04-0.516D-02 0.897D-01-0.709D-01 + Coeff: -0.498D-01 0.413D-01-0.250D-01 0.190D-01 0.619D-02-0.534D-02 + Coeff: -0.181D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.59D-04 DE=-1.02D-08 OVMax= 1.40D-04 + + Cycle 337 Pass 1 IDiag 3: + E= 89.1509384581359 Delta-E= -0.000000265690 Rises=F Damp=F + DIIS: error= 2.36D-05 at cycle 337 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.34D-05 + ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.146D+00-0.109D-01 0.793D-02-0.195D-01-0.254D-02 + Coeff-Com: 0.246D-01-0.666D-02 0.205D-02 0.411D-03 0.894D-01-0.675D-01 + Coeff-Com: -0.633D-01 0.404D-01-0.226D-01 0.191D-01 0.831D-02-0.635D-02 + Coeff-Com: 0.330D+01-0.230D+01 + Coeff: 0.154D+00-0.146D+00-0.109D-01 0.793D-02-0.195D-01-0.254D-02 + Coeff: 0.246D-01-0.666D-02 0.205D-02 0.411D-03 0.894D-01-0.675D-01 + Coeff: -0.633D-01 0.404D-01-0.226D-01 0.191D-01 0.831D-02-0.635D-02 + Coeff: 0.330D+01-0.230D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.27D-06 MaxDP=3.71D-04 DE=-2.66D-07 OVMax= 3.11D-04 + + Cycle 338 Pass 1 IDiag 3: + E= 89.1509390789852 Delta-E= 0.000000620849 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 338 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-01 0.178D-01 0.173D-01 0.521D-03-0.177D-01 0.173D-01 + Coeff-Com: -0.605D-02 0.327D-02 0.773D-02 0.281D-02 0.947D-01-0.846D-01 + Coeff-Com: -0.544D-01 0.412D-01-0.236D-01 0.241D-01 0.715D-03-0.514D-02 + Coeff-Com: -0.388D+00 0.139D+01 + Coeff: -0.353D-01 0.178D-01 0.173D-01 0.521D-03-0.177D-01 0.173D-01 + Coeff: -0.605D-02 0.327D-02 0.773D-02 0.281D-02 0.947D-01-0.846D-01 + Coeff: -0.544D-01 0.412D-01-0.236D-01 0.241D-01 0.715D-03-0.514D-02 + Coeff: -0.388D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.17D-05 DE= 6.21D-07 OVMax= 1.32D-05 + + Cycle 339 Pass 1 IDiag 3: + E= 89.1509390621713 Delta-E= -0.000000016814 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 339 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.801D-01-0.784D-01-0.146D-02-0.243D-02-0.411D-02-0.496D-02 + Coeff-Com: 0.124D-01 0.219D-03 0.995D-03-0.593D-02 0.871D-01-0.682D-01 + Coeff-Com: -0.484D-01 0.390D-01-0.249D-01 0.186D-01 0.649D-02-0.481D-02 + Coeff-Com: -0.182D+00 0.118D+01 + Coeff: 0.801D-01-0.784D-01-0.146D-02-0.243D-02-0.411D-02-0.496D-02 + Coeff: 0.124D-01 0.219D-03 0.995D-03-0.593D-02 0.871D-01-0.682D-01 + Coeff: -0.484D-01 0.390D-01-0.249D-01 0.186D-01 0.649D-02-0.481D-02 + Coeff: -0.182D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-06 MaxDP=1.58D-04 DE=-1.68D-08 OVMax= 1.46D-04 + + Cycle 340 Pass 1 IDiag 3: + E= 89.1509387971573 Delta-E= -0.000000265014 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 340 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.32D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 9.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.163D+00-0.122D-01 0.167D-02-0.196D-01 0.188D-02 + Coeff-Com: 0.223D-01-0.538D-02 0.464D-02-0.217D-02 0.882D-01-0.694D-01 + Coeff-Com: -0.482D-01 0.259D-01-0.190D-01 0.175D-01 0.866D-02-0.543D-02 + Coeff-Com: 0.313D+01-0.213D+01 + Coeff: 0.175D+00-0.163D+00-0.122D-01 0.167D-02-0.196D-01 0.188D-02 + Coeff: 0.223D-01-0.538D-02 0.464D-02-0.217D-02 0.882D-01-0.694D-01 + Coeff: -0.482D-01 0.259D-01-0.190D-01 0.175D-01 0.866D-02-0.543D-02 + Coeff: 0.313D+01-0.213D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.43D-04 DE=-2.65D-07 OVMax= 2.88D-04 + + Cycle 341 Pass 1 IDiag 3: + E= 89.1509393705328 Delta-E= 0.000000573375 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 341 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-01 0.169D-01 0.161D-01 0.390D-03-0.184D-01 0.165D-01 + Coeff-Com: -0.250D-02 0.341D-02 0.828D-02 0.346D-03 0.945D-01-0.823D-01 + Coeff-Com: -0.592D-01 0.466D-01-0.269D-01 0.246D-01 0.961D-03-0.431D-02 + Coeff-Com: -0.414D+00 0.141D+01 + Coeff: -0.338D-01 0.169D-01 0.161D-01 0.390D-03-0.184D-01 0.165D-01 + Coeff: -0.250D-02 0.341D-02 0.828D-02 0.346D-03 0.945D-01-0.823D-01 + Coeff: -0.592D-01 0.466D-01-0.269D-01 0.246D-01 0.961D-03-0.431D-02 + Coeff: -0.414D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.28D-05 DE= 5.73D-07 OVMax= 1.40D-05 + + Cycle 342 Pass 1 IDiag 3: + E= 89.1509393512752 Delta-E= -0.000000019258 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 342 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 9.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D-01-0.759D-01-0.405D-03-0.300D-02-0.524D-02-0.320D-02 + Coeff-Com: 0.115D-01 0.108D-02 0.168D-02-0.661D-02 0.855D-01-0.669D-01 + Coeff-Com: -0.487D-01 0.399D-01-0.260D-01 0.188D-01 0.596D-02-0.396D-02 + Coeff-Com: -0.179D+00 0.118D+01 + Coeff: 0.769D-01-0.759D-01-0.405D-03-0.300D-02-0.524D-02-0.320D-02 + Coeff: 0.115D-01 0.108D-02 0.168D-02-0.661D-02 0.855D-01-0.669D-01 + Coeff: -0.487D-01 0.399D-01-0.260D-01 0.188D-01 0.596D-02-0.396D-02 + Coeff: -0.179D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.57D-04 DE=-1.93D-08 OVMax= 1.51D-04 + + Cycle 343 Pass 1 IDiag 3: + E= 89.1509390871151 Delta-E= -0.000000264160 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 343 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.30D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 9.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D+00-0.144D+00-0.806D-02 0.425D-04-0.212D-01 0.541D-02 + Coeff-Com: 0.197D-01-0.350D-02 0.506D-02-0.362D-02 0.907D-01-0.735D-01 + Coeff-Com: -0.465D-01 0.279D-01-0.212D-01 0.178D-01 0.787D-02-0.404D-02 + Coeff-Com: 0.295D+01-0.195D+01 + Coeff: 0.153D+00-0.144D+00-0.806D-02 0.425D-04-0.212D-01 0.541D-02 + Coeff: 0.197D-01-0.350D-02 0.506D-02-0.362D-02 0.907D-01-0.735D-01 + Coeff: -0.465D-01 0.279D-01-0.212D-01 0.178D-01 0.787D-02-0.404D-02 + Coeff: 0.295D+01-0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=3.12D-04 DE=-2.64D-07 OVMax= 2.62D-04 + + Cycle 344 Pass 1 IDiag 3: + E= 89.1509396083829 Delta-E= 0.000000521268 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 344 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-01 0.222D-02 0.121D-01 0.407D-03-0.167D-01 0.137D-01 + Coeff-Com: 0.540D-04 0.297D-02 0.883D-02-0.236D-02 0.862D-01-0.721D-01 + Coeff-Com: -0.538D-01 0.396D-01-0.242D-01 0.218D-01 0.230D-02-0.373D-02 + Coeff-Com: -0.471D+00 0.147D+01 + Coeff: -0.158D-01 0.222D-02 0.121D-01 0.407D-03-0.167D-01 0.137D-01 + Coeff: 0.540D-04 0.297D-02 0.883D-02-0.236D-02 0.862D-01-0.721D-01 + Coeff: -0.538D-01 0.396D-01-0.242D-01 0.218D-01 0.230D-02-0.373D-02 + Coeff: -0.471D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=7.07D-06 DE= 5.21D-07 OVMax= 1.36D-05 + + Cycle 345 Pass 1 IDiag 3: + E= 89.1509395974563 Delta-E= -0.000000010927 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 345 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 9.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.725D-01-0.723D-01 0.748D-03-0.419D-02-0.600D-02-0.119D-02 + Coeff-Com: 0.110D-01 0.192D-02 0.247D-02-0.751D-02 0.849D-01-0.664D-01 + Coeff-Com: -0.532D-01 0.464D-01-0.292D-01 0.199D-01 0.505D-02-0.295D-02 + Coeff-Com: -0.270D+00 0.127D+01 + Coeff: 0.725D-01-0.723D-01 0.748D-03-0.419D-02-0.600D-02-0.119D-02 + Coeff: 0.110D-01 0.192D-02 0.247D-02-0.751D-02 0.849D-01-0.664D-01 + Coeff: -0.532D-01 0.464D-01-0.292D-01 0.199D-01 0.505D-02-0.295D-02 + Coeff: -0.270D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.56D-04 DE=-1.09D-08 OVMax= 1.56D-04 + + Cycle 346 Pass 1 IDiag 1: + E= 89.1509393345077 Delta-E= -0.000000262949 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 346 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.28D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 9.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D+00-0.127D+00-0.497D-02-0.252D-02-0.202D-01 0.832D-02 + Coeff-Com: 0.173D-01-0.228D-02 0.626D-02-0.553D-02 0.850D-01-0.673D-01 + Coeff-Com: -0.546D-01 0.402D-01-0.271D-01 0.201D-01 0.577D-02-0.259D-02 + Coeff-Com: 0.278D+01-0.178D+01 + Coeff: 0.133D+00-0.127D+00-0.497D-02-0.252D-02-0.202D-01 0.832D-02 + Coeff: 0.173D-01-0.228D-02 0.626D-02-0.553D-02 0.850D-01-0.673D-01 + Coeff: -0.546D-01 0.402D-01-0.271D-01 0.201D-01 0.577D-02-0.259D-02 + Coeff: 0.278D+01-0.178D+01 + RMSDP=3.42D-06 MaxDP=2.83D-04 DE=-2.63D-07 OVMax= 1.56D-04 + + Cycle 347 Pass 1 IDiag 3: + E= 89.1509398072903 Delta-E= 0.000000472783 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 347 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 9.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-01-0.484D-02 0.186D-01 0.983D-04-0.369D-01 0.302D-01 + Coeff-Com: 0.461D-02 0.343D-02 0.150D-01-0.102D-01 0.110D+00-0.971D-01 + Coeff-Com: -0.588D-01 0.531D-01-0.391D-01 0.243D-01 0.869D-03 0.419D-02 + Coeff-Com: -0.231D+01 0.331D+01 + Coeff: -0.147D-01-0.484D-02 0.186D-01 0.983D-04-0.369D-01 0.302D-01 + Coeff: 0.461D-02 0.343D-02 0.150D-01-0.102D-01 0.110D+00-0.971D-01 + Coeff: -0.588D-01 0.531D-01-0.391D-01 0.243D-01 0.869D-03 0.419D-02 + Coeff: -0.231D+01 0.331D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-06 MaxDP=4.98D-04 DE= 4.73D-07 OVMax= 4.37D-04 + + Cycle 348 Pass 1 IDiag 3: + E= 89.1509406182458 Delta-E= 0.000000810955 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 348 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 9.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-02-0.752D-02 0.109D-01-0.228D-02-0.165D-01 0.120D-01 + Coeff-Com: 0.401D-02 0.265D-02 0.963D-02-0.406D-02 0.884D-01-0.741D-01 + Coeff-Com: -0.604D-01 0.492D-01-0.293D-01 0.231D-01 0.230D-02-0.257D-02 + Coeff-Com: 0.351D+00 0.647D+00 + Coeff: -0.370D-02-0.752D-02 0.109D-01-0.228D-02-0.165D-01 0.120D-01 + Coeff: 0.401D-02 0.265D-02 0.963D-02-0.406D-02 0.884D-01-0.741D-01 + Coeff: -0.604D-01 0.492D-01-0.293D-01 0.231D-01 0.230D-02-0.257D-02 + Coeff: 0.351D+00 0.647D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-06 MaxDP=3.27D-04 DE= 8.11D-07 OVMax= 2.84D-04 + + Cycle 349 Pass 1 IDiag 3: + E= 89.1509400786954 Delta-E= -0.000000539550 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 349 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.202D-01 0.907D-02-0.282D-02-0.139D-01 0.988D-02 + Coeff-Com: 0.379D-02 0.243D-02 0.918D-02-0.349D-02 0.847D-01-0.704D-01 + Coeff-Com: -0.603D-01 0.483D-01-0.279D-01 0.225D-01 0.254D-02-0.311D-02 + Coeff-Com: 0.459D+00 0.539D+00 + Coeff: 0.114D-01-0.202D-01 0.907D-02-0.282D-02-0.139D-01 0.988D-02 + Coeff: 0.379D-02 0.243D-02 0.918D-02-0.349D-02 0.847D-01-0.704D-01 + Coeff: -0.603D-01 0.483D-01-0.279D-01 0.225D-01 0.254D-02-0.311D-02 + Coeff: 0.459D+00 0.539D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=1.26D-05 DE=-5.40D-07 OVMax= 2.03D-05 + + Cycle 350 Pass 1 IDiag 3: + E= 89.1509400736431 Delta-E= -0.000000005052 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 350 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 9.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-01-0.493D-01 0.384D-02-0.463D-02-0.653D-02 0.152D-02 + Coeff-Com: 0.863D-02 0.328D-02 0.407D-02-0.833D-02 0.817D-01-0.655D-01 + Coeff-Com: -0.524D-01 0.482D-01-0.303D-01 0.199D-01 0.393D-02-0.204D-02 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.458D-01-0.493D-01 0.384D-02-0.463D-02-0.653D-02 0.152D-02 + Coeff: 0.863D-02 0.328D-02 0.407D-02-0.833D-02 0.817D-01-0.655D-01 + Coeff: -0.524D-01 0.482D-01-0.303D-01 0.199D-01 0.393D-02-0.204D-02 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.53D-04 DE=-5.05D-09 OVMax= 1.53D-04 + + Cycle 351 Pass 1 IDiag 3: + E= 89.1509398176267 Delta-E= -0.000000256016 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 351 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.24D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 9.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-01-0.760D-01 0.367D-02-0.532D-02-0.176D-01 0.110D-01 + Coeff-Com: 0.115D-01 0.157D-02 0.720D-02-0.806D-02 0.829D-01-0.684D-01 + Coeff-Com: -0.509D-01 0.424D-01-0.296D-01 0.212D-01 0.345D-02-0.833D-03 + Coeff-Com: 0.261D+01-0.161D+01 + Coeff: 0.738D-01-0.760D-01 0.367D-02-0.532D-02-0.176D-01 0.110D-01 + Coeff: 0.115D-01 0.157D-02 0.720D-02-0.806D-02 0.829D-01-0.684D-01 + Coeff: -0.509D-01 0.424D-01-0.296D-01 0.212D-01 0.345D-02-0.833D-03 + Coeff: 0.261D+01-0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-06 MaxDP=2.47D-04 DE=-2.56D-07 OVMax= 2.13D-04 + + Cycle 352 Pass 1 IDiag 3: + E= 89.1509402291440 Delta-E= 0.000000411517 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 352 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 9.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-02-0.838D-02 0.921D-02-0.387D-02-0.126D-01 0.958D-02 + Coeff-Com: 0.514D-02 0.428D-02 0.903D-02-0.697D-02 0.836D-01-0.694D-01 + Coeff-Com: -0.551D-01 0.464D-01-0.296D-01 0.222D-01 0.215D-02-0.191D-02 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff: -0.193D-02-0.838D-02 0.921D-02-0.387D-02-0.126D-01 0.958D-02 + Coeff: 0.514D-02 0.428D-02 0.903D-02-0.697D-02 0.836D-01-0.694D-01 + Coeff: -0.551D-01 0.464D-01-0.296D-01 0.222D-01 0.215D-02-0.191D-02 + Coeff: -0.600D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=8.76D-06 DE= 4.12D-07 OVMax= 1.72D-05 + + Cycle 353 Pass 1 IDiag 3: + E= 89.1509402216025 Delta-E= -0.000000007542 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 353 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 9.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.640D-01-0.649D-01 0.167D-02-0.436D-02-0.672D-02 0.568D-03 + Coeff-Com: 0.981D-02 0.266D-02 0.433D-02-0.890D-02 0.783D-01-0.609D-01 + Coeff-Com: -0.529D-01 0.473D-01-0.296D-01 0.195D-01 0.402D-02-0.180D-02 + Coeff-Com: -0.465D+00 0.146D+01 + Coeff: 0.640D-01-0.649D-01 0.167D-02-0.436D-02-0.672D-02 0.568D-03 + Coeff: 0.981D-02 0.266D-02 0.433D-02-0.890D-02 0.783D-01-0.609D-01 + Coeff: -0.529D-01 0.473D-01-0.296D-01 0.195D-01 0.402D-02-0.180D-02 + Coeff: -0.465D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.53D-04 DE=-7.54D-09 OVMax= 1.59D-04 + + Cycle 354 Pass 1 IDiag 3: + E= 89.1509399635479 Delta-E= -0.000000258055 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 354 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.22D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.825D-01-0.824D-01 0.625D-03-0.510D-02-0.165D-01 0.941D-02 + Coeff-Com: 0.125D-01 0.204D-02 0.726D-02-0.868D-02 0.812D-01-0.668D-01 + Coeff-Com: -0.484D-01 0.394D-01-0.282D-01 0.207D-01 0.358D-02-0.969D-03 + Coeff-Com: 0.242D+01-0.142D+01 + Coeff: 0.825D-01-0.824D-01 0.625D-03-0.510D-02-0.165D-01 0.941D-02 + Coeff: 0.125D-01 0.204D-02 0.726D-02-0.868D-02 0.812D-01-0.668D-01 + Coeff: -0.484D-01 0.394D-01-0.282D-01 0.207D-01 0.358D-02-0.969D-03 + Coeff: 0.242D+01-0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=2.20D-04 DE=-2.58D-07 OVMax= 1.90D-04 + + Cycle 355 Pass 1 IDiag 3: + E= 89.1509403318423 Delta-E= 0.000000368294 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 355 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 9.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.784D-02-0.173D-01 0.905D-02-0.383D-02-0.136D-01 0.101D-01 + Coeff-Com: 0.545D-02 0.407D-02 0.835D-02-0.733D-02 0.812D-01-0.660D-01 + Coeff-Com: -0.579D-01 0.502D-01-0.311D-01 0.226D-01 0.139D-02-0.104D-02 + Coeff-Com: -0.678D+00 0.168D+01 + Coeff: 0.784D-02-0.173D-01 0.905D-02-0.383D-02-0.136D-01 0.101D-01 + Coeff: 0.545D-02 0.407D-02 0.835D-02-0.733D-02 0.812D-01-0.660D-01 + Coeff: -0.579D-01 0.502D-01-0.311D-01 0.226D-01 0.139D-02-0.104D-02 + Coeff: -0.678D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.78D-08 MaxDP=5.71D-06 DE= 3.68D-07 OVMax= 1.24D-05 + + Cycle 356 Pass 1 IDiag 3: + E= 89.1509403266073 Delta-E= -0.000000005235 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 356 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-01-0.601D-01 0.154D-02-0.385D-02-0.613D-02-0.692D-03 + Coeff-Com: 0.105D-01 0.270D-02 0.463D-02-0.928D-02 0.792D-01-0.618D-01 + Coeff-Com: -0.529D-01 0.471D-01-0.292D-01 0.190D-01 0.436D-02-0.180D-02 + Coeff-Com: -0.633D+00 0.163D+01 + Coeff: 0.587D-01-0.601D-01 0.154D-02-0.385D-02-0.613D-02-0.692D-03 + Coeff: 0.105D-01 0.270D-02 0.463D-02-0.928D-02 0.792D-01-0.618D-01 + Coeff: -0.529D-01 0.471D-01-0.292D-01 0.190D-01 0.436D-02-0.180D-02 + Coeff: -0.633D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.53D-04 DE=-5.24D-09 OVMax= 1.57D-04 + + Cycle 357 Pass 1 IDiag 3: + E= 89.1509400690384 Delta-E= -0.000000257569 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 357 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01-0.695D-01 0.137D-02-0.350D-02-0.154D-01 0.694D-02 + Coeff-Com: 0.130D-01 0.177D-02 0.724D-02-0.899D-02 0.807D-01-0.646D-01 + Coeff-Com: -0.529D-01 0.439D-01-0.292D-01 0.206D-01 0.342D-02-0.778D-03 + Coeff-Com: 0.234D+01-0.135D+01 + Coeff: 0.680D-01-0.695D-01 0.137D-02-0.350D-02-0.154D-01 0.694D-02 + Coeff: 0.130D-01 0.177D-02 0.724D-02-0.899D-02 0.807D-01-0.646D-01 + Coeff: -0.529D-01 0.439D-01-0.292D-01 0.206D-01 0.342D-02-0.778D-03 + Coeff: 0.234D+01-0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.63D-06 MaxDP=2.08D-04 DE=-2.58D-07 OVMax= 1.83D-04 + + Cycle 358 Pass 1 IDiag 3: + E= 89.1509404169383 Delta-E= 0.000000347900 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 358 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 9.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.205D-01 0.858D-02-0.396D-02-0.136D-01 0.100D-01 + Coeff-Com: 0.583D-02 0.435D-02 0.830D-02-0.801D-02 0.816D-01-0.666D-01 + Coeff-Com: -0.573D-01 0.500D-01-0.311D-01 0.223D-01 0.177D-02-0.982D-03 + Coeff-Com: -0.734D+00 0.173D+01 + Coeff: 0.114D-01-0.205D-01 0.858D-02-0.396D-02-0.136D-01 0.100D-01 + Coeff: 0.583D-02 0.435D-02 0.830D-02-0.801D-02 0.816D-01-0.666D-01 + Coeff: -0.573D-01 0.500D-01-0.311D-01 0.223D-01 0.177D-02-0.982D-03 + Coeff: -0.734D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.49D-08 MaxDP=5.15D-06 DE= 3.48D-07 OVMax= 1.12D-05 + + Cycle 359 Pass 1 IDiag 3: + E= 89.1509404173003 Delta-E= 0.000000000362 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 359 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-01-0.657D-01 0.165D-03-0.337D-02-0.561D-02-0.247D-02 + Coeff-Com: 0.120D-01 0.200D-02 0.447D-02-0.951D-02 0.758D-01-0.573D-01 + Coeff-Com: -0.557D-01 0.500D-01-0.300D-01 0.187D-01 0.438D-02-0.143D-02 + Coeff-Com: -0.111D+01 0.211D+01 + Coeff: 0.657D-01-0.657D-01 0.165D-03-0.337D-02-0.561D-02-0.247D-02 + Coeff: 0.120D-01 0.200D-02 0.447D-02-0.951D-02 0.758D-01-0.573D-01 + Coeff: -0.557D-01 0.500D-01-0.300D-01 0.187D-01 0.438D-02-0.143D-02 + Coeff: -0.111D+01 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.50D-04 DE= 3.62D-10 OVMax= 1.64D-04 + + Cycle 360 Pass 1 IDiag 3: + E= 89.1509401636549 Delta-E= -0.000000253645 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 360 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-01-0.712D-01 0.526D-03-0.336D-02-0.142D-01 0.567D-02 + Coeff-Com: 0.134D-01 0.165D-02 0.721D-02-0.939D-02 0.813D-01-0.648D-01 + Coeff-Com: -0.532D-01 0.447D-01-0.294D-01 0.196D-01 0.420D-02-0.746D-03 + Coeff-Com: 0.223D+01-0.123D+01 + Coeff: 0.703D-01-0.712D-01 0.526D-03-0.336D-02-0.142D-01 0.567D-02 + Coeff: 0.134D-01 0.165D-02 0.721D-02-0.939D-02 0.813D-01-0.648D-01 + Coeff: -0.532D-01 0.447D-01-0.294D-01 0.196D-01 0.420D-02-0.746D-03 + Coeff: 0.223D+01-0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=1.84D-04 DE=-2.54D-07 OVMax= 1.83D-04 + + Cycle 361 Pass 1 IDiag 3: + E= 89.1509404739436 Delta-E= 0.000000310289 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 361 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 9.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.272D-01 0.772D-02-0.440D-02-0.119D-01 0.794D-02 + Coeff-Com: 0.669D-02 0.393D-02 0.833D-02-0.920D-02 0.818D-01-0.658D-01 + Coeff-Com: -0.585D-01 0.525D-01-0.324D-01 0.218D-01 0.215D-02-0.507D-03 + Coeff-Com: -0.779D+00 0.178D+01 + Coeff: 0.193D-01-0.272D-01 0.772D-02-0.440D-02-0.119D-01 0.794D-02 + Coeff: 0.669D-02 0.393D-02 0.833D-02-0.920D-02 0.818D-01-0.658D-01 + Coeff: -0.585D-01 0.525D-01-0.324D-01 0.218D-01 0.215D-02-0.507D-03 + Coeff: -0.779D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=7.85D-06 DE= 3.10D-07 OVMax= 9.39D-06 + + Cycle 362 Pass 1 IDiag 3: + E= 89.1509404595909 Delta-E= -0.000000014353 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 362 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 9.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-01-0.337D-01 0.551D-02-0.402D-02-0.672D-02 0.193D-02 + Coeff-Com: 0.746D-02 0.367D-02 0.598D-02-0.902D-02 0.786D-01-0.616D-01 + Coeff-Com: -0.568D-01 0.515D-01-0.308D-01 0.204D-01 0.301D-02-0.146D-02 + Coeff-Com: 0.390D+00 0.608D+00 + Coeff: 0.281D-01-0.337D-01 0.551D-02-0.402D-02-0.672D-02 0.193D-02 + Coeff: 0.746D-02 0.367D-02 0.598D-02-0.902D-02 0.786D-01-0.616D-01 + Coeff: -0.568D-01 0.515D-01-0.308D-01 0.204D-01 0.301D-02-0.146D-02 + Coeff: 0.390D+00 0.608D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=1.48D-04 DE=-1.44D-08 OVMax= 1.34D-04 + + Cycle 363 Pass 1 IDiag 3: + E= 89.1509402117854 Delta-E= -0.000000247805 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 363 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 9.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-01-0.427D-01 0.421D-02-0.396D-02-0.122D-01 0.641D-02 + Coeff-Com: 0.961D-02 0.313D-02 0.822D-02-0.937D-02 0.789D-01-0.624D-01 + Coeff-Com: -0.580D-01 0.502D-01-0.308D-01 0.208D-01 0.303D-02-0.952D-03 + Coeff-Com: 0.231D+01-0.131D+01 + Coeff: 0.379D-01-0.427D-01 0.421D-02-0.396D-02-0.122D-01 0.641D-02 + Coeff: 0.961D-02 0.313D-02 0.822D-02-0.937D-02 0.789D-01-0.624D-01 + Coeff: -0.580D-01 0.502D-01-0.308D-01 0.208D-01 0.303D-02-0.952D-03 + Coeff: 0.231D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.92D-04 DE=-2.48D-07 OVMax= 1.65D-04 + + Cycle 364 Pass 1 IDiag 3: + E= 89.1509405294373 Delta-E= 0.000000317652 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 364 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 9.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-01-0.241D-01 0.723D-02-0.435D-02-0.116D-01 0.852D-02 + Coeff-Com: 0.562D-02 0.419D-02 0.873D-02-0.792D-02 0.747D-01-0.591D-01 + Coeff-Com: -0.608D-01 0.533D-01-0.315D-01 0.219D-01 0.208D-02-0.148D-02 + Coeff-Com: -0.855D+00 0.185D+01 + Coeff: 0.166D-01-0.241D-01 0.723D-02-0.435D-02-0.116D-01 0.852D-02 + Coeff: 0.562D-02 0.419D-02 0.873D-02-0.792D-02 0.747D-01-0.591D-01 + Coeff: -0.608D-01 0.533D-01-0.315D-01 0.219D-01 0.208D-02-0.148D-02 + Coeff: -0.855D+00 0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.44D-05 DE= 3.18D-07 OVMax= 1.51D-05 + + Cycle 365 Pass 1 IDiag 3: + E= 89.1509405487577 Delta-E= 0.000000019320 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 365 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 9.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.947D-01-0.922D-01-0.200D-02-0.409D-02-0.294D-02-0.487D-02 + Coeff-Com: 0.127D-01 0.737D-03 0.417D-02-0.104D-01 0.831D-01-0.633D-01 + Coeff-Com: -0.508D-01 0.449D-01-0.284D-01 0.166D-01 0.505D-02-0.767D-03 + Coeff-Com: -0.409D+01 0.508D+01 + Coeff: 0.947D-01-0.922D-01-0.200D-02-0.409D-02-0.294D-02-0.487D-02 + Coeff: 0.127D-01 0.737D-03 0.417D-02-0.104D-01 0.831D-01-0.633D-01 + Coeff: -0.508D-01 0.449D-01-0.284D-01 0.166D-01 0.505D-02-0.767D-03 + Coeff: -0.409D+01 0.508D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.27D-04 DE= 1.93D-08 OVMax= 2.03D-04 + + Cycle 366 Pass 1 IDiag 3: + E= 89.1509403777727 Delta-E= -0.000000170985 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 366 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 9.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.509D-01 0.373D-02-0.430D-02-0.780D-02 0.276D-02 + Coeff-Com: 0.845D-02 0.328D-02 0.598D-02-0.967D-02 0.794D-01-0.616D-01 + Coeff-Com: -0.555D-01 0.496D-01-0.307D-01 0.201D-01 0.336D-02-0.128D-02 + Coeff-Com: 0.119D+01-0.188D+00 + Coeff: 0.473D-01-0.509D-01 0.373D-02-0.430D-02-0.780D-02 0.276D-02 + Coeff: 0.845D-02 0.328D-02 0.598D-02-0.967D-02 0.794D-01-0.616D-01 + Coeff: -0.555D-01 0.496D-01-0.307D-01 0.201D-01 0.336D-02-0.128D-02 + Coeff: 0.119D+01-0.188D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.35D-07 MaxDP=5.52D-05 DE=-1.71D-07 OVMax= 9.54D-05 + + Cycle 367 Pass 1 IDiag 3: + E= 89.1509403281680 Delta-E= -0.000000049605 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 367 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 9.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.520D-01 0.406D-01 0.110D-01-0.286D-02 0.620D-02-0.745D-02 + Coeff-Com: 0.398D-03 0.312D-02 0.710D-02 0.477D-03 0.545D-01-0.411D-01 + Coeff-Com: -0.704D-01 0.617D-01-0.260D-01 0.185D-01 0.177D-02-0.477D-02 + Coeff-Com: 0.225D+01-0.125D+01 + Coeff: -0.520D-01 0.406D-01 0.110D-01-0.286D-02 0.620D-02-0.745D-02 + Coeff: 0.398D-03 0.312D-02 0.710D-02 0.477D-03 0.545D-01-0.411D-01 + Coeff: -0.704D-01 0.617D-01-0.260D-01 0.185D-01 0.177D-02-0.477D-02 + Coeff: 0.225D+01-0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.56D-04 DE=-4.96D-08 OVMax= 2.67D-04 + + Cycle 368 Pass 1 IDiag 3: + E= 89.1509402096235 Delta-E= -0.000000118544 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 368 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-01-0.361D-01 0.174D-02-0.336D-02 0.501D-02-0.102D-01 + Coeff-Com: 0.741D-02 0.135D-02 0.459D-02-0.988D-03 0.582D-01-0.457D-01 + Coeff-Com: -0.587D-01 0.505D-01-0.241D-01 0.175D-01 0.405D-02-0.503D-02 + Coeff-Com: 0.282D+00 0.717D+00 + Coeff: 0.347D-01-0.361D-01 0.174D-02-0.336D-02 0.501D-02-0.102D-01 + Coeff: 0.741D-02 0.135D-02 0.459D-02-0.988D-03 0.582D-01-0.457D-01 + Coeff: -0.587D-01 0.505D-01-0.241D-01 0.175D-01 0.405D-02-0.503D-02 + Coeff: 0.282D+00 0.717D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=1.34D-04 DE=-1.19D-07 OVMax= 1.23D-04 + + Cycle 369 Pass 1 IDiag 3: + E= 89.1509400052601 Delta-E= -0.000000204363 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 369 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.584D-01-0.514D-01-0.549D-02-0.501D-02 0.137D-01-0.190D-01 + Coeff-Com: 0.971D-02-0.797D-03 0.495D-02 0.117D-01 0.142D-01-0.487D-02 + Coeff-Com: -0.812D-01 0.635D-01-0.193D-01 0.145D-01 0.548D-02-0.922D-02 + Coeff-Com: 0.293D+01-0.193D+01 + Coeff: 0.584D-01-0.514D-01-0.549D-02-0.501D-02 0.137D-01-0.190D-01 + Coeff: 0.971D-02-0.797D-03 0.495D-02 0.117D-01 0.142D-01-0.487D-02 + Coeff: -0.812D-01 0.635D-01-0.193D-01 0.145D-01 0.548D-02-0.922D-02 + Coeff: 0.293D+01-0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-06 MaxDP=2.49D-04 DE=-2.04D-07 OVMax= 2.40D-04 + + Cycle 370 Pass 1 IDiag 3: + E= 89.1509403824975 Delta-E= 0.000000377237 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 370 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 9.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-02-0.132D-01 0.382D-02-0.899D-04 0.935D-02-0.951D-02 + Coeff-Com: -0.124D-02-0.272D-02 0.104D-01 0.187D-01 0.339D-01-0.301D-01 + Coeff-Com: -0.976D-01 0.820D-01-0.252D-01 0.197D-01 0.256D-02-0.104D-01 + Coeff-Com: -0.958D+00 0.196D+01 + Coeff: 0.850D-02-0.132D-01 0.382D-02-0.899D-04 0.935D-02-0.951D-02 + Coeff: -0.124D-02-0.272D-02 0.104D-01 0.187D-01 0.339D-01-0.301D-01 + Coeff: -0.976D-01 0.820D-01-0.252D-01 0.197D-01 0.256D-02-0.104D-01 + Coeff: -0.958D+00 0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=9.75D-05 DE= 3.77D-07 OVMax= 1.15D-04 + + Cycle 371 Pass 1 IDiag 3: + E= 89.1509405358274 Delta-E= 0.000000153330 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 371 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-08 BMatP= 9.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+00-0.130D+00-0.563D-02-0.354D-02-0.260D-02 0.329D-02 + Coeff-Com: 0.929D-03-0.497D-02 0.637D-02 0.109D-01 0.774D-01-0.652D-01 + Coeff-Com: -0.429D-01 0.184D-01-0.121D-01 0.151D-01 0.690D-02-0.901D-02 + Coeff-Com: -0.197D+01 0.297D+01 + Coeff: 0.136D+00-0.130D+00-0.563D-02-0.354D-02-0.260D-02 0.329D-02 + Coeff: 0.929D-03-0.497D-02 0.637D-02 0.109D-01 0.774D-01-0.652D-01 + Coeff: -0.429D-01 0.184D-01-0.121D-01 0.151D-01 0.690D-02-0.901D-02 + Coeff: -0.197D+01 0.297D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=9.83D-05 DE= 1.53D-07 OVMax= 1.64D-04 + + Cycle 372 Pass 1 IDiag 3: + E= 89.1509406318710 Delta-E= 0.000000096044 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 372 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D-01 0.590D-01 0.134D-01 0.306D-02 0.320D-02-0.205D-02 + Coeff-Com: -0.839D-02-0.570D-02 0.127D-01 0.168D-01 0.625D-01-0.452D-01 + Coeff-Com: -0.986D-01 0.782D-01-0.308D-01 0.236D-01 0.161D-02-0.103D-01 + Coeff-Com: -0.144D+01 0.244D+01 + Coeff: -0.738D-01 0.590D-01 0.134D-01 0.306D-02 0.320D-02-0.205D-02 + Coeff: -0.839D-02-0.570D-02 0.127D-01 0.168D-01 0.625D-01-0.452D-01 + Coeff: -0.986D-01 0.782D-01-0.308D-01 0.236D-01 0.161D-02-0.103D-01 + Coeff: -0.144D+01 0.244D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=1.23D-04 DE= 9.60D-08 OVMax= 2.13D-04 + + Cycle 373 Pass 1 IDiag 3: + E= 89.1509405782290 Delta-E= -0.000000053642 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 373 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.17D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-01-0.777D-01-0.733D-02-0.288D-02 0.927D-02-0.816D-02 + Coeff-Com: 0.103D-02-0.683D-02 0.783D-02 0.177D-01 0.444D-01-0.346D-01 + Coeff-Com: -0.647D-01 0.349D-01-0.628D-02 0.116D-01 0.928D-02-0.139D-01 + Coeff-Com: -0.314D+00 0.132D+01 + Coeff: 0.850D-01-0.777D-01-0.733D-02-0.288D-02 0.927D-02-0.816D-02 + Coeff: 0.103D-02-0.683D-02 0.783D-02 0.177D-01 0.444D-01-0.346D-01 + Coeff: -0.647D-01 0.349D-01-0.628D-02 0.116D-01 0.928D-02-0.139D-01 + Coeff: -0.314D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.61D-04 DE=-5.36D-08 OVMax= 1.36D-04 + + Cycle 374 Pass 1 IDiag 3: + E= 89.1509403734663 Delta-E= -0.000000204763 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 374 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+00-0.900D-01-0.102D-01-0.121D-02 0.816D-02-0.982D-02 + Coeff-Com: 0.250D-02-0.771D-02 0.740D-02 0.204D-01 0.321D-01-0.236D-01 + Coeff-Com: -0.633D-01 0.303D-01-0.237D-02 0.104D-01 0.990D-02-0.152D-01 + Coeff-Com: 0.194D+01-0.940D+00 + Coeff: 0.101D+00-0.900D-01-0.102D-01-0.121D-02 0.816D-02-0.982D-02 + Coeff: 0.250D-02-0.771D-02 0.740D-02 0.204D-01 0.321D-01-0.236D-01 + Coeff: -0.633D-01 0.303D-01-0.237D-02 0.104D-01 0.990D-02-0.152D-01 + Coeff: 0.194D+01-0.940D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=1.76D-04 DE=-2.05D-07 OVMax= 1.68D-04 + + Cycle 375 Pass 1 IDiag 3: + E= 89.1509405856586 Delta-E= 0.000000212192 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 375 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-01-0.455D-01 0.227D-02-0.268D-02 0.171D-02 0.423D-03 + Coeff-Com: 0.311D-03-0.629D-02 0.627D-02 0.143D-01 0.864D-01-0.777D-01 + Coeff-Com: -0.669D-01 0.514D-01-0.196D-01 0.182D-01 0.489D-02-0.102D-01 + Coeff-Com: -0.430D+00 0.143D+01 + Coeff: 0.420D-01-0.455D-01 0.227D-02-0.268D-02 0.171D-02 0.423D-03 + Coeff: 0.311D-03-0.629D-02 0.627D-02 0.143D-01 0.864D-01-0.777D-01 + Coeff: -0.669D-01 0.514D-01-0.196D-01 0.182D-01 0.489D-02-0.102D-01 + Coeff: -0.430D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.92D-07 MaxDP=6.59D-05 DE= 2.12D-07 OVMax= 7.81D-05 + + Cycle 376 Pass 1 IDiag 1: + E= 89.1509404784329 Delta-E= -0.000000107226 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 376 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-08 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-01-0.457D-01 0.267D-02-0.142D-02 0.233D-02 0.654D-03 + Coeff-Com: -0.225D-02-0.677D-02 0.100D-01 0.177D-01 0.781D-01-0.709D-01 + Coeff-Com: -0.776D-01 0.585D-01-0.203D-01 0.186D-01 0.452D-02-0.107D-01 + Coeff-Com: 0.169D+01-0.691D+00 + Coeff: 0.416D-01-0.457D-01 0.267D-02-0.142D-02 0.233D-02 0.654D-03 + Coeff: -0.225D-02-0.677D-02 0.100D-01 0.177D-01 0.781D-01-0.709D-01 + Coeff: -0.776D-01 0.585D-01-0.203D-01 0.186D-01 0.452D-02-0.107D-01 + Coeff: 0.169D+01-0.691D+00 + RMSDP=7.65D-07 MaxDP=3.60D-05 DE=-1.07D-07 OVMax= 7.81D-05 + + Cycle 377 Pass 1 IDiag 3: + E= 89.1509404631333 Delta-E= -0.000000015300 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 377 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 8.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.547D-01-0.560D-01 0.248D-02 0.745D-03 0.303D-02-0.119D-01 + Coeff-Com: 0.778D-02 0.561D-03-0.798D-02-0.529D-02 0.748D-01-0.682D-01 + Coeff-Com: -0.125D-01 0.167D-01-0.117D-01 0.165D-01 0.488D-02-0.870D-02 + Coeff-Com: -0.786D+00 0.179D+01 + Coeff: 0.547D-01-0.560D-01 0.248D-02 0.745D-03 0.303D-02-0.119D-01 + Coeff: 0.778D-02 0.561D-03-0.798D-02-0.529D-02 0.748D-01-0.682D-01 + Coeff: -0.125D-01 0.167D-01-0.117D-01 0.165D-01 0.488D-02-0.870D-02 + Coeff: -0.786D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.68D-04 DE=-1.53D-08 OVMax= 1.35D-04 + + Cycle 378 Pass 1 IDiag 3: + E= 89.1509402473293 Delta-E= -0.000000215804 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 378 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-08 BMatP= 8.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.103D+00-0.333D-02 0.232D-02-0.573D-02-0.480D-02 + Coeff-Com: 0.132D-01-0.393D-02-0.538D-02 0.340D-02 0.802D-01-0.725D-01 + Coeff-Com: -0.250D-01 0.168D-01-0.969D-02 0.161D-01 0.590D-02-0.958D-02 + Coeff-Com: 0.287D+01-0.187D+01 + Coeff: 0.105D+00-0.103D+00-0.333D-02 0.232D-02-0.573D-02-0.480D-02 + Coeff: 0.132D-01-0.393D-02-0.538D-02 0.340D-02 0.802D-01-0.725D-01 + Coeff: -0.250D-01 0.168D-01-0.969D-02 0.161D-01 0.590D-02-0.958D-02 + Coeff: 0.287D+01-0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.55D-06 MaxDP=3.41D-04 DE=-2.16D-07 OVMax= 2.94D-04 + + Cycle 379 Pass 1 IDiag 3: + E= 89.1509406691766 Delta-E= 0.000000421847 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 379 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 8.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-01-0.240D-01 0.684D-02-0.197D-02-0.968D-03-0.291D-03 + Coeff-Com: 0.103D-02-0.214D-02-0.276D-02 0.514D-03 0.900D-01-0.814D-01 + Coeff-Com: -0.334D-01 0.352D-01-0.179D-01 0.179D-01 0.268D-02-0.723D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: 0.178D-01-0.240D-01 0.684D-02-0.197D-02-0.968D-03-0.291D-03 + Coeff: 0.103D-02-0.214D-02-0.276D-02 0.514D-03 0.900D-01-0.814D-01 + Coeff: -0.334D-01 0.352D-01-0.179D-01 0.179D-01 0.268D-02-0.723D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=9.88D-05 DE= 4.22D-07 OVMax= 9.78D-05 + + Cycle 380 Pass 1 IDiag 3: + E= 89.1509405169263 Delta-E= -0.000000152250 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 380 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-03-0.913D-02 0.104D-01-0.214D-02-0.349D-02 0.485D-02 + Coeff-Com: -0.285D-02-0.260D-02-0.603D-03 0.200D-02 0.907D-01-0.829D-01 + Coeff-Com: -0.384D-01 0.401D-01-0.188D-01 0.188D-01 0.126D-02-0.700D-02 + Coeff-Com: 0.172D+01-0.719D+00 + Coeff: -0.460D-03-0.913D-02 0.104D-01-0.214D-02-0.349D-02 0.485D-02 + Coeff: -0.285D-02-0.260D-02-0.603D-03 0.200D-02 0.907D-01-0.829D-01 + Coeff: -0.384D-01 0.401D-01-0.188D-01 0.188D-01 0.126D-02-0.700D-02 + Coeff: 0.172D+01-0.719D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.21D-07 MaxDP=3.21D-05 DE=-1.52D-07 OVMax= 5.30D-05 + + Cycle 381 Pass 1 IDiag 3: + E= 89.1509405721117 Delta-E= 0.000000055185 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 381 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 8.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.478D-01-0.446D-01-0.585D-02 0.347D-02 0.173D-02-0.117D-01 + Coeff-Com: 0.117D-01-0.621D-02-0.518D-04 0.361D-02 0.605D-01-0.486D-01 + Coeff-Com: -0.342D-01 0.188D-01-0.807D-02 0.156D-01 0.826D-02-0.132D-01 + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: 0.478D-01-0.446D-01-0.585D-02 0.347D-02 0.173D-02-0.117D-01 + Coeff: 0.117D-01-0.621D-02-0.518D-04 0.361D-02 0.605D-01-0.486D-01 + Coeff: -0.342D-01 0.188D-01-0.807D-02 0.156D-01 0.826D-02-0.132D-01 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=6.04D-05 DE= 5.52D-08 OVMax= 9.30D-05 + + Cycle 382 Pass 1 IDiag 3: + E= 89.1509405441930 Delta-E= -0.000000027919 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 382 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.285D-01 0.727D-02-0.680D-02-0.134D-02 0.678D-02 + Coeff-Com: -0.413D-02 0.744D-03-0.121D-03 0.277D-02 0.773D-01-0.685D-01 + Coeff-Com: -0.472D-01 0.448D-01-0.219D-01 0.211D-01 0.319D-02-0.937D-02 + Coeff-Com: -0.650D+00 0.165D+01 + Coeff: 0.236D-01-0.285D-01 0.727D-02-0.680D-02-0.134D-02 0.678D-02 + Coeff: -0.413D-02 0.744D-03-0.121D-03 0.277D-02 0.773D-01-0.685D-01 + Coeff: -0.472D-01 0.448D-01-0.219D-01 0.211D-01 0.319D-02-0.937D-02 + Coeff: -0.650D+00 0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.83D-04 DE=-2.79D-08 OVMax= 1.52D-04 + + Cycle 383 Pass 1 IDiag 3: + E= 89.1509403251021 Delta-E= -0.000000219091 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 383 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.272D-01-0.333D-01 0.958D-02-0.738D-02-0.852D-02 0.174D-01 + Coeff-Com: -0.955D-02 0.212D-02-0.847D-04 0.380D-02 0.831D-01-0.802D-01 + Coeff-Com: -0.425D-01 0.444D-01-0.215D-01 0.228D-01 0.104D-02-0.907D-02 + Coeff-Com: 0.237D+01-0.137D+01 + Coeff: 0.272D-01-0.333D-01 0.958D-02-0.738D-02-0.852D-02 0.174D-01 + Coeff: -0.955D-02 0.212D-02-0.847D-04 0.380D-02 0.831D-01-0.802D-01 + Coeff: -0.425D-01 0.444D-01-0.215D-01 0.228D-01 0.104D-02-0.907D-02 + Coeff: 0.237D+01-0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.86D-06 MaxDP=2.92D-04 DE=-2.19D-07 OVMax= 2.69D-04 + + Cycle 384 Pass 1 IDiag 3: + E= 89.1509406461128 Delta-E= 0.000000321011 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 384 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-01-0.504D-01-0.614D-03-0.256D-03 0.265D-02-0.778D-02 + Coeff-Com: 0.711D-02-0.313D-02-0.434D-02 0.273D-02 0.977D-01-0.900D-01 + Coeff-Com: -0.254D-01 0.222D-01-0.133D-01 0.161D-01 0.682D-02-0.959D-02 + Coeff-Com: -0.170D+00 0.117D+01 + Coeff: 0.495D-01-0.504D-01-0.614D-03-0.256D-03 0.265D-02-0.778D-02 + Coeff: 0.711D-02-0.313D-02-0.434D-02 0.273D-02 0.977D-01-0.900D-01 + Coeff: -0.254D-01 0.222D-01-0.133D-01 0.161D-01 0.682D-02-0.959D-02 + Coeff: -0.170D+00 0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=9.35D-05 DE= 3.21D-07 OVMax= 9.65D-05 + + Cycle 385 Pass 1 IDiag 3: + E= 89.1509404948374 Delta-E= -0.000000151275 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 385 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-01-0.609D-01-0.446D-02 0.256D-02 0.160D-02-0.104D-01 + Coeff-Com: 0.117D-01-0.571D-02-0.405D-02 0.539D-02 0.973D-01-0.894D-01 + Coeff-Com: -0.258D-01 0.174D-01-0.970D-02 0.148D-01 0.835D-02-0.107D-01 + Coeff-Com: 0.189D+01-0.893D+00 + Coeff: 0.618D-01-0.609D-01-0.446D-02 0.256D-02 0.160D-02-0.104D-01 + Coeff: 0.117D-01-0.571D-02-0.405D-02 0.539D-02 0.973D-01-0.894D-01 + Coeff: -0.258D-01 0.174D-01-0.970D-02 0.148D-01 0.835D-02-0.107D-01 + Coeff: 0.189D+01-0.893D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=5.51D-05 DE=-1.51D-07 OVMax= 8.66D-05 + + Cycle 386 Pass 1 IDiag 3: + E= 89.1509405779316 Delta-E= 0.000000083094 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 386 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-01-0.212D-01 0.808D-02-0.861D-02-0.227D-02 0.118D-01 + Coeff-Com: -0.855D-02 0.523D-03 0.429D-02 0.471D-02 0.487D-01-0.432D-01 + Coeff-Com: -0.388D-01 0.288D-01-0.149D-01 0.210D-01 0.252D-02-0.102D-01 + Coeff-Com: -0.293D+01 0.393D+01 + Coeff: 0.165D-01-0.212D-01 0.808D-02-0.861D-02-0.227D-02 0.118D-01 + Coeff: -0.855D-02 0.523D-03 0.429D-02 0.471D-02 0.487D-01-0.432D-01 + Coeff: -0.388D-01 0.288D-01-0.149D-01 0.210D-01 0.252D-02-0.102D-01 + Coeff: -0.293D+01 0.393D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.05D-04 DE= 8.31D-08 OVMax= 1.72D-04 + + Cycle 387 Pass 1 IDiag 3: + E= 89.1509406249988 Delta-E= 0.000000047067 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 387 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-01-0.404D-01-0.165D-02-0.766D-03 0.532D-02-0.103D-01 + Coeff-Com: 0.743D-02-0.315D-02 0.546D-03 0.339D-02 0.691D-01-0.518D-01 + Coeff-Com: -0.555D-01 0.384D-01-0.150D-01 0.204D-01 0.532D-02-0.132D-01 + Coeff-Com: -0.565D+00 0.157D+01 + Coeff: 0.409D-01-0.404D-01-0.165D-02-0.766D-03 0.532D-02-0.103D-01 + Coeff: 0.743D-02-0.315D-02 0.546D-03 0.339D-02 0.691D-01-0.518D-01 + Coeff: -0.555D-01 0.384D-01-0.150D-01 0.204D-01 0.532D-02-0.132D-01 + Coeff: -0.565D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.63D-04 DE= 4.71D-08 OVMax= 1.54D-04 + + Cycle 388 Pass 1 IDiag 3: + E= 89.1509404609278 Delta-E= -0.000000164071 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 388 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-01-0.351D-01-0.346D-03-0.261D-03 0.531D-02-0.116D-01 + Coeff-Com: 0.769D-02-0.279D-02-0.767D-03 0.262D-02 0.723D-01-0.580D-01 + Coeff-Com: -0.485D-01 0.360D-01-0.149D-01 0.196D-01 0.583D-02-0.130D-01 + Coeff-Com: 0.163D+01-0.630D+00 + Coeff: 0.348D-01-0.351D-01-0.346D-03-0.261D-03 0.531D-02-0.116D-01 + Coeff: 0.769D-02-0.279D-02-0.767D-03 0.262D-02 0.723D-01-0.580D-01 + Coeff: -0.485D-01 0.360D-01-0.149D-01 0.196D-01 0.583D-02-0.130D-01 + Coeff: 0.163D+01-0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=1.25D-04 DE=-1.64D-07 OVMax= 1.58D-04 + + Cycle 389 Pass 1 IDiag 3: + E= 89.1509405365596 Delta-E= 0.000000075632 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 389 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01-0.445D-01 0.292D-02-0.444D-02 0.427D-02-0.354D-02 + Coeff-Com: 0.829D-03-0.935D-03-0.139D-02 0.154D-02 0.790D-01-0.678D-01 + Coeff-Com: -0.367D-01 0.311D-01-0.180D-01 0.195D-01 0.424D-02-0.920D-02 + Coeff-Com: 0.371D+00 0.630D+00 + Coeff: 0.428D-01-0.445D-01 0.292D-02-0.444D-02 0.427D-02-0.354D-02 + Coeff: 0.829D-03-0.935D-03-0.139D-02 0.154D-02 0.790D-01-0.678D-01 + Coeff: -0.367D-01 0.311D-01-0.180D-01 0.195D-01 0.424D-02-0.920D-02 + Coeff: 0.371D+00 0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.79D-06 MaxDP=1.91D-04 DE= 7.56D-08 OVMax= 1.50D-04 + + Cycle 390 Pass 1 IDiag 3: + E= 89.1509403053014 Delta-E= -0.000000231258 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 390 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.695D-01-0.704D-01 0.371D-02-0.429D-02-0.161D-02 0.567D-02 + Coeff-Com: -0.532D-02-0.143D-02-0.122D-02 0.719D-02 0.811D-01-0.768D-01 + Coeff-Com: -0.306D-01 0.272D-01-0.173D-01 0.200D-01 0.396D-02-0.974D-02 + Coeff-Com: 0.248D+01-0.148D+01 + Coeff: 0.695D-01-0.704D-01 0.371D-02-0.429D-02-0.161D-02 0.567D-02 + Coeff: -0.532D-02-0.143D-02-0.122D-02 0.719D-02 0.811D-01-0.768D-01 + Coeff: -0.306D-01 0.272D-01-0.173D-01 0.200D-01 0.396D-02-0.974D-02 + Coeff: 0.248D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=3.31D-04 DE=-2.31D-07 OVMax= 2.82D-04 + + Cycle 391 Pass 1 IDiag 3: + E= 89.1509406771565 Delta-E= 0.000000371855 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 391 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 8.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-01-0.253D-01 0.191D-02 0.120D-02 0.159D-02-0.692D-02 + Coeff-Com: 0.548D-02-0.360D-02-0.424D-02 0.686D-02 0.839D-01-0.768D-01 + Coeff-Com: -0.391D-01 0.375D-01-0.197D-01 0.202D-01 0.411D-02-0.942D-02 + Coeff-Com: -0.328D+00 0.133D+01 + Coeff: 0.221D-01-0.253D-01 0.191D-02 0.120D-02 0.159D-02-0.692D-02 + Coeff: 0.548D-02-0.360D-02-0.424D-02 0.686D-02 0.839D-01-0.768D-01 + Coeff: -0.391D-01 0.375D-01-0.197D-01 0.202D-01 0.411D-02-0.942D-02 + Coeff: -0.328D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.49D-07 MaxDP=5.43D-05 DE= 3.72D-07 OVMax= 8.19D-05 + + Cycle 392 Pass 1 IDiag 3: + E= 89.1509405966690 Delta-E= -0.000000080488 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 392 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-01-0.268D-01 0.209D-02 0.183D-03 0.338D-02-0.848D-02 + Coeff-Com: 0.572D-02-0.297D-02-0.398D-02 0.463D-02 0.836D-01-0.749D-01 + Coeff-Com: -0.379D-01 0.359D-01-0.195D-01 0.199D-01 0.431D-02-0.925D-02 + Coeff-Com: 0.102D+01-0.242D-01 + Coeff: 0.239D-01-0.268D-01 0.209D-02 0.183D-03 0.338D-02-0.848D-02 + Coeff: 0.572D-02-0.297D-02-0.398D-02 0.463D-02 0.836D-01-0.749D-01 + Coeff: -0.379D-01 0.359D-01-0.195D-01 0.199D-01 0.431D-02-0.925D-02 + Coeff: 0.102D+01-0.242D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.08D-04 DE=-8.05D-08 OVMax= 9.29D-05 + + Cycle 393 Pass 1 IDiag 3: + E= 89.1509404756825 Delta-E= -0.000000120986 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 393 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-01-0.318D-01 0.408D-02-0.256D-02 0.101D-02-0.260D-02 + Coeff-Com: 0.246D-02-0.204D-02-0.383D-02 0.480D-02 0.839D-01-0.803D-01 + Coeff-Com: -0.319D-01 0.342D-01-0.183D-01 0.185D-01 0.433D-02-0.885D-02 + Coeff-Com: 0.262D+01-0.162D+01 + Coeff: 0.286D-01-0.318D-01 0.408D-02-0.256D-02 0.101D-02-0.260D-02 + Coeff: 0.246D-02-0.204D-02-0.383D-02 0.480D-02 0.839D-01-0.803D-01 + Coeff: -0.319D-01 0.342D-01-0.183D-01 0.185D-01 0.433D-02-0.885D-02 + Coeff: 0.262D+01-0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.43D-04 DE=-1.21D-07 OVMax= 1.54D-04 + + Cycle 394 Pass 1 IDiag 3: + E= 89.1509405892321 Delta-E= 0.000000113550 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 394 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-01-0.351D-01 0.212D-02-0.191D-02 0.666D-02-0.107D-01 + Coeff-Com: 0.536D-02-0.167D-02-0.360D-02 0.369D-04 0.818D-01-0.726D-01 + Coeff-Com: -0.268D-01 0.258D-01-0.167D-01 0.175D-01 0.483D-02-0.800D-02 + Coeff-Com: 0.367D+00 0.633D+00 + Coeff: 0.333D-01-0.351D-01 0.212D-02-0.191D-02 0.666D-02-0.107D-01 + Coeff: 0.536D-02-0.167D-02-0.360D-02 0.369D-04 0.818D-01-0.726D-01 + Coeff: -0.268D-01 0.258D-01-0.167D-01 0.175D-01 0.483D-02-0.800D-02 + Coeff: 0.367D+00 0.633D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=1.97D-04 DE= 1.14D-07 OVMax= 1.52D-04 + + Cycle 395 Pass 1 IDiag 3: + E= 89.1509403383279 Delta-E= -0.000000250904 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 395 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 8.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D-01-0.451D-01-0.566D-03 0.229D-02 0.475D-02-0.126D-01 + Coeff-Com: 0.783D-02-0.420D-02-0.471D-02 0.738D-02 0.769D-01-0.724D-01 + Coeff-Com: -0.270D-01 0.245D-01-0.154D-01 0.177D-01 0.408D-02-0.785D-02 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.445D-01-0.451D-01-0.566D-03 0.229D-02 0.475D-02-0.126D-01 + Coeff: 0.783D-02-0.420D-02-0.471D-02 0.738D-02 0.769D-01-0.724D-01 + Coeff: -0.270D-01 0.245D-01-0.154D-01 0.177D-01 0.408D-02-0.785D-02 + Coeff: 0.236D+01-0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.00D-06 MaxDP=3.22D-04 DE=-2.51D-07 OVMax= 2.57D-04 + + Cycle 396 Pass 1 IDiag 3: + E= 89.1509407231342 Delta-E= 0.000000384806 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 396 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.343D-01 0.419D-02-0.521D-04 0.232D-02-0.288D-02 + Coeff-Com: -0.263D-02-0.137D-02-0.290D-02 0.652D-02 0.852D-01-0.822D-01 + Coeff-Com: -0.318D-01 0.334D-01-0.184D-01 0.188D-01 0.387D-02-0.852D-02 + Coeff-Com: -0.384D+00 0.138D+01 + Coeff: 0.306D-01-0.343D-01 0.419D-02-0.521D-04 0.232D-02-0.288D-02 + Coeff: -0.263D-02-0.137D-02-0.290D-02 0.652D-02 0.852D-01-0.822D-01 + Coeff: -0.318D-01 0.334D-01-0.184D-01 0.188D-01 0.387D-02-0.852D-02 + Coeff: -0.384D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.89D-07 MaxDP=4.75D-05 DE= 3.85D-07 OVMax= 7.02D-05 + + Cycle 397 Pass 1 IDiag 3: + E= 89.1509406654368 Delta-E= -0.000000057697 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 397 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D-01-0.367D-01 0.257D-02-0.138D-02 0.540D-02-0.810D-02 + Coeff-Com: 0.234D-02-0.109D-02-0.365D-02 0.196D-02 0.852D-01-0.786D-01 + Coeff-Com: -0.298D-01 0.314D-01-0.186D-01 0.183D-01 0.470D-02-0.864D-02 + Coeff-Com: 0.592D+00 0.408D+00 + Coeff: 0.346D-01-0.367D-01 0.257D-02-0.138D-02 0.540D-02-0.810D-02 + Coeff: 0.234D-02-0.109D-02-0.365D-02 0.196D-02 0.852D-01-0.786D-01 + Coeff: -0.298D-01 0.314D-01-0.186D-01 0.183D-01 0.470D-02-0.864D-02 + Coeff: 0.592D+00 0.408D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.32D-04 DE=-5.77D-08 OVMax= 1.03D-04 + + Cycle 398 Pass 1 IDiag 3: + E= 89.1509404932694 Delta-E= -0.000000172167 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 398 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.605D-01-0.589D-01-0.255D-02-0.210D-02 0.578D-02-0.889D-02 + Coeff-Com: 0.622D-02-0.337D-02-0.278D-02 0.723D-02 0.877D-01-0.819D-01 + Coeff-Com: -0.418D-01 0.401D-01-0.214D-01 0.215D-01 0.533D-02-0.117D-01 + Coeff-Com: 0.322D+01-0.222D+01 + Coeff: 0.605D-01-0.589D-01-0.255D-02-0.210D-02 0.578D-02-0.889D-02 + Coeff: 0.622D-02-0.337D-02-0.278D-02 0.723D-02 0.877D-01-0.819D-01 + Coeff: -0.418D-01 0.401D-01-0.214D-01 0.215D-01 0.533D-02-0.117D-01 + Coeff: 0.322D+01-0.222D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.74D-06 MaxDP=2.87D-04 DE=-1.72D-07 OVMax= 2.22D-04 + + Cycle 399 Pass 1 IDiag 3: + E= 89.1509408516877 Delta-E= 0.000000358418 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 399 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 8.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-01-0.396D-01 0.451D-02-0.174D-02 0.239D-02-0.122D-02 + Coeff-Com: -0.313D-02-0.449D-03-0.117D-02 0.564D-02 0.902D-01-0.892D-01 + Coeff-Com: -0.241D-01 0.243D-01-0.162D-01 0.189D-01 0.467D-02-0.959D-02 + Coeff-Com: -0.542D+00 0.154D+01 + Coeff: 0.354D-01-0.396D-01 0.451D-02-0.174D-02 0.239D-02-0.122D-02 + Coeff: -0.313D-02-0.449D-03-0.117D-02 0.564D-02 0.902D-01-0.892D-01 + Coeff: -0.241D-01 0.243D-01-0.162D-01 0.189D-01 0.467D-02-0.959D-02 + Coeff: -0.542D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=2.93D-05 DE= 3.58D-07 OVMax= 4.33D-05 + + Cycle 400 Pass 1 IDiag 3: + E= 89.1509408447373 Delta-E= -0.000000006950 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 400 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 8.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-01-0.341D-01 0.236D-02-0.936D-03 0.357D-02-0.857D-02 + Coeff-Com: 0.513D-02-0.812D-03-0.230D-02-0.181D-02 0.830D-01-0.726D-01 + Coeff-Com: -0.344D-01 0.343D-01-0.198D-01 0.187D-01 0.498D-02-0.879D-02 + Coeff-Com: 0.116D+00 0.884D+00 + Coeff: 0.320D-01-0.341D-01 0.236D-02-0.936D-03 0.357D-02-0.857D-02 + Coeff: 0.513D-02-0.812D-03-0.230D-02-0.181D-02 0.830D-01-0.726D-01 + Coeff: -0.344D-01 0.343D-01-0.198D-01 0.187D-01 0.498D-02-0.879D-02 + Coeff: 0.116D+00 0.884D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.42D-04 DE=-6.95D-09 OVMax= 1.24D-04 + + Cycle 401 Pass 1 IDiag 3: + E= 89.1509406411469 Delta-E= -0.000000203590 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 401 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.16D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-08 BMatP= 8.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-01-0.353D-01-0.222D-02 0.416D-02-0.532D-02-0.325D-02 + Coeff-Com: 0.816D-02-0.436D-02 0.935D-03 0.500D-02 0.707D-01-0.602D-01 + Coeff-Com: -0.596D-01 0.518D-01-0.213D-01 0.217D-01 0.394D-02-0.113D-01 + Coeff-Com: 0.323D+01-0.223D+01 + Coeff: 0.353D-01-0.353D-01-0.222D-02 0.416D-02-0.532D-02-0.325D-02 + Coeff: 0.816D-02-0.436D-02 0.935D-03 0.500D-02 0.707D-01-0.602D-01 + Coeff: -0.596D-01 0.518D-01-0.213D-01 0.217D-01 0.394D-02-0.113D-01 + Coeff: 0.323D+01-0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=3.25D-04 DE=-2.04D-07 OVMax= 2.85D-04 + + Cycle 402 Pass 1 IDiag 3: + E= 89.1509411069446 Delta-E= 0.000000465798 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 402 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.15D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 8.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.339D-01 0.398D-02 0.377D-03-0.760D-02 0.726D-02 + Coeff-Com: -0.182D-02-0.553D-03 0.181D-02 0.547D-02 0.819D-01-0.785D-01 + Coeff-Com: -0.361D-01 0.297D-01-0.149D-01 0.191D-01 0.497D-02-0.109D-01 + Coeff-Com: -0.406D+00 0.141D+01 + Coeff: 0.290D-01-0.339D-01 0.398D-02 0.377D-03-0.760D-02 0.726D-02 + Coeff: -0.182D-02-0.553D-03 0.181D-02 0.547D-02 0.819D-01-0.785D-01 + Coeff: -0.361D-01 0.297D-01-0.149D-01 0.191D-01 0.497D-02-0.109D-01 + Coeff: -0.406D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.42D-07 MaxDP=8.42D-06 DE= 4.66D-07 OVMax= 1.01D-05 + + Cycle 403 Pass 1 IDiag 3: + E= 89.1509411017250 Delta-E= -0.000000005220 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 403 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 8.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D-01-0.394D-01 0.381D-02-0.185D-02-0.251D-03-0.563D-02 + Coeff-Com: 0.641D-02 0.184D-03-0.170D-02-0.238D-02 0.786D-01-0.664D-01 + Coeff-Com: -0.364D-01 0.334D-01-0.214D-01 0.197D-01 0.445D-02-0.799D-02 + Coeff-Com: -0.101D+00 0.110D+01 + Coeff: 0.368D-01-0.394D-01 0.381D-02-0.185D-02-0.251D-03-0.563D-02 + Coeff: 0.641D-02 0.184D-03-0.170D-02-0.238D-02 0.786D-01-0.664D-01 + Coeff: -0.364D-01 0.334D-01-0.214D-01 0.197D-01 0.445D-02-0.799D-02 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.39D-04 DE=-5.22D-09 OVMax= 1.22D-04 + + Cycle 404 Pass 1 IDiag 3: + E= 89.1509408990532 Delta-E= -0.000000202672 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 404 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.14D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 8.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.586D-01-0.601D-01 0.168D-02 0.117D-02-0.146D-01 0.677D-02 + Coeff-Com: 0.808D-02-0.283D-02 0.202D-02 0.358D-02 0.761D-01-0.662D-01 + Coeff-Com: -0.545D-01 0.460D-01-0.231D-01 0.224D-01 0.373D-02-0.978D-02 + Coeff-Com: 0.307D+01-0.207D+01 + Coeff: 0.586D-01-0.601D-01 0.168D-02 0.117D-02-0.146D-01 0.677D-02 + Coeff: 0.808D-02-0.283D-02 0.202D-02 0.358D-02 0.761D-01-0.662D-01 + Coeff: -0.545D-01 0.460D-01-0.231D-01 0.224D-01 0.373D-02-0.978D-02 + Coeff: 0.307D+01-0.207D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=2.94D-04 DE=-2.03D-07 OVMax= 2.63D-04 + + Cycle 405 Pass 1 IDiag 3: + E= 89.1509413292015 Delta-E= 0.000000430148 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 405 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 8.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-02-0.130D-01 0.802D-02 0.159D-02-0.120D-01 0.102D-01 + Coeff-Com: -0.229D-02 0.441D-03 0.269D-02 0.515D-02 0.785D-01-0.729D-01 + Coeff-Com: -0.375D-01 0.275D-01-0.148D-01 0.197D-01 0.417D-02-0.104D-01 + Coeff-Com: -0.409D+00 0.141D+01 + Coeff: 0.434D-02-0.130D-01 0.802D-02 0.159D-02-0.120D-01 0.102D-01 + Coeff: -0.229D-02 0.441D-03 0.269D-02 0.515D-02 0.785D-01-0.729D-01 + Coeff: -0.375D-01 0.275D-01-0.148D-01 0.197D-01 0.417D-02-0.104D-01 + Coeff: -0.409D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.53D-05 DE= 4.30D-07 OVMax= 1.37D-05 + + Cycle 406 Pass 1 IDiag 1: + E= 89.1509413129306 Delta-E= -0.000000016271 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 406 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 8.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D-01-0.525D-01 0.273D-02-0.275D-02-0.183D-02-0.352D-02 + Coeff-Com: 0.621D-02 0.524D-03-0.113D-02-0.278D-02 0.777D-01-0.654D-01 + Coeff-Com: -0.355D-01 0.311D-01-0.207D-01 0.193D-01 0.485D-02-0.771D-02 + Coeff-Com: -0.443D-01 0.104D+01 + Coeff: 0.515D-01-0.525D-01 0.273D-02-0.275D-02-0.183D-02-0.352D-02 + Coeff: 0.621D-02 0.524D-03-0.113D-02-0.278D-02 0.777D-01-0.654D-01 + Coeff: -0.355D-01 0.311D-01-0.207D-01 0.193D-01 0.485D-02-0.771D-02 + Coeff: -0.443D-01 0.104D+01 + RMSDP=1.57D-06 MaxDP=1.38D-04 DE=-1.63D-08 OVMax= 1.37D-05 + + Cycle 407 Pass 1 IDiag 3: + E= 89.1509411110083 Delta-E= -0.000000201922 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 407 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.12D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 8.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D+00-0.243D+00-0.136D-01-0.990D-02-0.320D-01 0.235D-01 + Coeff-Com: 0.187D-01-0.253D-02-0.342D-02-0.920D-02 0.637D-01-0.411D-01 + Coeff-Com: -0.516D-01 0.524D-01-0.412D-01 0.250D-01 0.488D-02-0.554D-02 + Coeff-Com: 0.761D+01-0.661D+01 + Coeff: 0.265D+00-0.243D+00-0.136D-01-0.990D-02-0.320D-01 0.235D-01 + Coeff: 0.187D-01-0.253D-02-0.342D-02-0.920D-02 0.637D-01-0.411D-01 + Coeff: -0.516D-01 0.524D-01-0.412D-01 0.250D-01 0.488D-02-0.554D-02 + Coeff: 0.761D+01-0.661D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=9.27D-04 DE=-2.02D-07 OVMax= 8.18D-04 + + Cycle 408 Pass 1 IDiag 3: + E= 89.1509424367950 Delta-E= 0.000001325787 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 408 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 8.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-01 0.465D-02 0.991D-02 0.307D-02-0.986D-02 0.459D-02 + Coeff-Com: 0.268D-03 0.279D-03 0.487D-02 0.534D-02 0.892D-01-0.837D-01 + Coeff-Com: -0.413D-01 0.283D-01-0.141D-01 0.205D-01 0.364D-02-0.979D-02 + Coeff-Com: 0.597D+00 0.404D+00 + Coeff: -0.161D-01 0.465D-02 0.991D-02 0.307D-02-0.986D-02 0.459D-02 + Coeff: 0.268D-03 0.279D-03 0.487D-02 0.534D-02 0.892D-01-0.837D-01 + Coeff: -0.413D-01 0.283D-01-0.141D-01 0.205D-01 0.364D-02-0.979D-02 + Coeff: 0.597D+00 0.404D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.55D-06 MaxDP=6.88D-04 DE= 1.33D-06 OVMax= 6.05D-04 + + Cycle 409 Pass 1 IDiag 3: + E= 89.1509414609745 Delta-E= -0.000000975821 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 409 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.07D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-08 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.952D-02 0.788D-02 0.119D-02-0.753D-02 0.134D-02 + Coeff-Com: 0.297D-02-0.127D-03 0.470D-02 0.506D-02 0.915D-01-0.865D-01 + Coeff-Com: -0.438D-01 0.316D-01-0.145D-01 0.198D-01 0.378D-02-0.927D-02 + Coeff-Com: 0.219D+00 0.781D+00 + Coeff: 0.126D-02-0.952D-02 0.788D-02 0.119D-02-0.753D-02 0.134D-02 + Coeff: 0.297D-02-0.127D-03 0.470D-02 0.506D-02 0.915D-01-0.865D-01 + Coeff: -0.438D-01 0.316D-01-0.145D-01 0.198D-01 0.378D-02-0.927D-02 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.25D-07 MaxDP=1.61D-05 DE=-9.76D-07 OVMax= 1.62D-05 + + Cycle 410 Pass 1 IDiag 3: + E= 89.1509414845905 Delta-E= 0.000000023616 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 410 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.11D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 8.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.491D-01 0.305D-02-0.265D-02-0.216D-02-0.238D-02 + Coeff-Com: 0.544D-02 0.136D-02-0.191D-03-0.352D-02 0.743D-01-0.609D-01 + Coeff-Com: -0.376D-01 0.320D-01-0.215D-01 0.190D-01 0.467D-02-0.682D-02 + Coeff-Com: -0.281D+00 0.128D+01 + Coeff: 0.473D-01-0.491D-01 0.305D-02-0.265D-02-0.216D-02-0.238D-02 + Coeff: 0.544D-02 0.136D-02-0.191D-03-0.352D-02 0.743D-01-0.609D-01 + Coeff: -0.376D-01 0.320D-01-0.215D-01 0.190D-01 0.467D-02-0.682D-02 + Coeff: -0.281D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=1.33D-04 DE= 2.36D-08 OVMax= 1.15D-04 + + Cycle 411 Pass 1 IDiag 3: + E= 89.1509412913792 Delta-E= -0.000000193211 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 411 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.11D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 7.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.869D-01-0.855D-01 0.668D-03-0.203D-02-0.146D-01 0.651D-02 + Coeff-Com: 0.101D-01-0.132D-02 0.333D-02 0.891D-03 0.817D-01-0.736D-01 + Coeff-Com: -0.476D-01 0.388D-01-0.227D-01 0.216D-01 0.372D-02-0.714D-02 + Coeff-Com: 0.314D+01-0.214D+01 + Coeff: 0.869D-01-0.855D-01 0.668D-03-0.203D-02-0.146D-01 0.651D-02 + Coeff: 0.101D-01-0.132D-02 0.333D-02 0.891D-03 0.817D-01-0.736D-01 + Coeff: -0.476D-01 0.388D-01-0.227D-01 0.216D-01 0.372D-02-0.714D-02 + Coeff: 0.314D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=2.86D-04 DE=-1.93D-07 OVMax= 2.51D-04 + + Cycle 412 Pass 1 IDiag 3: + E= 89.1509417057159 Delta-E= 0.000000414337 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 412 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.10D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 8.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-01 0.561D-02 0.111D-01 0.175D-02-0.123D-01 0.887D-02 + Coeff-Com: -0.112D-02 0.164D-02 0.526D-02 0.262D-02 0.806D-01-0.732D-01 + Coeff-Com: -0.433D-01 0.329D-01-0.185D-01 0.206D-01 0.288D-02-0.794D-02 + Coeff-Com: -0.430D+00 0.143D+01 + Coeff: -0.175D-01 0.561D-02 0.111D-01 0.175D-02-0.123D-01 0.887D-02 + Coeff: -0.112D-02 0.164D-02 0.526D-02 0.262D-02 0.806D-01-0.732D-01 + Coeff: -0.433D-01 0.329D-01-0.185D-01 0.206D-01 0.288D-02-0.794D-02 + Coeff: -0.430D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=1.25D-05 DE= 4.14D-07 OVMax= 1.06D-05 + + Cycle 413 Pass 1 IDiag 3: + E= 89.1509416908857 Delta-E= -0.000000014830 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 413 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.09D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 7.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-01-0.550D-01 0.206D-02-0.259D-02-0.312D-02-0.296D-02 + Coeff-Com: 0.716D-02 0.114D-02 0.475D-03-0.290D-02 0.727D-01-0.607D-01 + Coeff-Com: -0.376D-01 0.311D-01-0.208D-01 0.187D-01 0.494D-02-0.661D-02 + Coeff-Com: -0.969D-01 0.110D+01 + Coeff: 0.545D-01-0.550D-01 0.206D-02-0.259D-02-0.312D-02-0.296D-02 + Coeff: 0.716D-02 0.114D-02 0.475D-03-0.290D-02 0.727D-01-0.607D-01 + Coeff: -0.376D-01 0.311D-01-0.208D-01 0.187D-01 0.494D-02-0.661D-02 + Coeff: -0.969D-01 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.38D-04 DE=-1.48D-08 OVMax= 1.19D-04 + + Cycle 414 Pass 1 IDiag 3: + E= 89.1509414901157 Delta-E= -0.000000200770 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 414 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.09D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 7.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.103D+00-0.265D-02-0.268D-02-0.164D-01 0.805D-02 + Coeff-Com: 0.110D-01-0.851D-03 0.350D-02 0.357D-03 0.742D-01-0.664D-01 + Coeff-Com: -0.416D-01 0.314D-01-0.207D-01 0.205D-01 0.469D-02-0.705D-02 + Coeff-Com: 0.299D+01-0.199D+01 + Coeff: 0.108D+00-0.103D+00-0.265D-02-0.268D-02-0.164D-01 0.805D-02 + Coeff: 0.110D-01-0.851D-03 0.350D-02 0.357D-03 0.742D-01-0.664D-01 + Coeff: -0.416D-01 0.314D-01-0.207D-01 0.205D-01 0.469D-02-0.705D-02 + Coeff: 0.299D+01-0.199D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=2.80D-04 DE=-2.01D-07 OVMax= 2.46D-04 + + Cycle 415 Pass 1 IDiag 3: + E= 89.1509418948826 Delta-E= 0.000000404767 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 415 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 7.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.229D-02 0.107D-01 0.115D-02-0.130D-01 0.957D-02 + Coeff-Com: -0.103D-03 0.236D-02 0.530D-02 0.177D-02 0.790D-01-0.718D-01 + Coeff-Com: -0.437D-01 0.335D-01-0.197D-01 0.213D-01 0.280D-02-0.731D-02 + Coeff-Com: -0.440D+00 0.144D+01 + Coeff: -0.138D-01 0.229D-02 0.107D-01 0.115D-02-0.130D-01 0.957D-02 + Coeff: -0.103D-03 0.236D-02 0.530D-02 0.177D-02 0.790D-01-0.718D-01 + Coeff: -0.437D-01 0.335D-01-0.197D-01 0.213D-01 0.280D-02-0.731D-02 + Coeff: -0.440D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.22D-05 DE= 4.05D-07 OVMax= 1.19D-05 + + Cycle 416 Pass 1 IDiag 3: + E= 89.1509418794349 Delta-E= -0.000000015448 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 416 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 7.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D-01-0.535D-01 0.266D-02-0.248D-02-0.398D-02-0.221D-02 + Coeff-Com: 0.680D-02 0.153D-02 0.113D-02-0.361D-02 0.722D-01-0.596D-01 + Coeff-Com: -0.380D-01 0.307D-01-0.206D-01 0.184D-01 0.485D-02-0.614D-02 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff: 0.525D-01-0.535D-01 0.266D-02-0.248D-02-0.398D-02-0.221D-02 + Coeff: 0.680D-02 0.153D-02 0.113D-02-0.361D-02 0.722D-01-0.596D-01 + Coeff: -0.380D-01 0.307D-01-0.206D-01 0.184D-01 0.485D-02-0.614D-02 + Coeff: -0.112D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=1.38D-04 DE=-1.54D-08 OVMax= 1.18D-04 + + Cycle 417 Pass 1 IDiag 3: + E= 89.1509416794643 Delta-E= -0.000000199971 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 417 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.08D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 7.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-01-0.873D-01 0.777D-03-0.250D-02-0.170D-01 0.887D-02 + Coeff-Com: 0.919D-02-0.442D-04 0.451D-02-0.109D-02 0.767D-01-0.683D-01 + Coeff-Com: -0.405D-01 0.300D-01-0.202D-01 0.199D-01 0.480D-02-0.639D-02 + Coeff-Com: 0.284D+01-0.184D+01 + Coeff: 0.891D-01-0.873D-01 0.777D-03-0.250D-02-0.170D-01 0.887D-02 + Coeff: 0.919D-02-0.442D-04 0.451D-02-0.109D-02 0.767D-01-0.683D-01 + Coeff: -0.405D-01 0.300D-01-0.202D-01 0.199D-01 0.480D-02-0.639D-02 + Coeff: 0.284D+01-0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=2.58D-04 DE=-2.00D-07 OVMax= 2.26D-04 + + Cycle 418 Pass 1 IDiag 3: + E= 89.1509420521897 Delta-E= 0.000000372725 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 418 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.107D-01 0.934D-02 0.114D-03-0.133D-01 0.987D-02 + Coeff-Com: 0.626D-03 0.271D-02 0.516D-02 0.761D-03 0.760D-01-0.688D-01 + Coeff-Com: -0.387D-01 0.273D-01-0.173D-01 0.197D-01 0.343D-02-0.690D-02 + Coeff-Com: -0.490D+00 0.149D+01 + Coeff: 0.110D-02-0.107D-01 0.934D-02 0.114D-03-0.133D-01 0.987D-02 + Coeff: 0.626D-03 0.271D-02 0.516D-02 0.761D-03 0.760D-01-0.688D-01 + Coeff: -0.387D-01 0.273D-01-0.173D-01 0.197D-01 0.343D-02-0.690D-02 + Coeff: -0.490D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=8.13D-06 DE= 3.73D-07 OVMax= 1.22D-05 + + Cycle 419 Pass 1 IDiag 3: + E= 89.1509420417669 Delta-E= -0.000000010423 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 419 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-01-0.504D-01 0.248D-02-0.198D-02-0.450D-02-0.226D-02 + Coeff-Com: 0.758D-02 0.139D-02 0.165D-02-0.418D-02 0.698D-01-0.567D-01 + Coeff-Com: -0.414D-01 0.350D-01-0.224D-01 0.186D-01 0.454D-02-0.555D-02 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: 0.491D-01-0.504D-01 0.248D-02-0.198D-02-0.450D-02-0.226D-02 + Coeff: 0.758D-02 0.139D-02 0.165D-02-0.418D-02 0.698D-01-0.567D-01 + Coeff: -0.414D-01 0.350D-01-0.224D-01 0.186D-01 0.454D-02-0.555D-02 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.37D-04 DE=-1.04D-08 OVMax= 1.21D-04 + + Cycle 420 Pass 1 IDiag 3: + E= 89.1509418422629 Delta-E= -0.000000199504 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 420 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.06D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 7.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D-01-0.803D-01 0.968D-04-0.144D-02-0.169D-01 0.809D-02 + Coeff-Com: 0.104D-01-0.203D-03 0.468D-02-0.208D-02 0.744D-01-0.648D-01 + Coeff-Com: -0.444D-01 0.349D-01-0.221D-01 0.200D-01 0.426D-02-0.555D-02 + Coeff-Com: 0.273D+01-0.173D+01 + Coeff: 0.817D-01-0.803D-01 0.968D-04-0.144D-02-0.169D-01 0.809D-02 + Coeff: 0.104D-01-0.203D-03 0.468D-02-0.208D-02 0.744D-01-0.648D-01 + Coeff: -0.444D-01 0.349D-01-0.221D-01 0.200D-01 0.426D-02-0.555D-02 + Coeff: 0.273D+01-0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=2.42D-04 DE=-2.00D-07 OVMax= 2.11D-04 + + Cycle 421 Pass 1 IDiag 3: + E= 89.1509421917726 Delta-E= 0.000000349510 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 421 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 7.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D-02-0.142D-01 0.900D-02-0.703D-04-0.126D-01 0.926D-02 + Coeff-Com: 0.498D-03 0.305D-02 0.537D-02-0.166D-03 0.764D-01-0.692D-01 + Coeff-Com: -0.406D-01 0.306D-01-0.184D-01 0.193D-01 0.316D-02-0.599D-02 + Coeff-Com: -0.534D+00 0.153D+01 + Coeff: 0.507D-02-0.142D-01 0.900D-02-0.703D-04-0.126D-01 0.926D-02 + Coeff: 0.498D-03 0.305D-02 0.537D-02-0.166D-03 0.764D-01-0.692D-01 + Coeff: -0.406D-01 0.306D-01-0.184D-01 0.193D-01 0.316D-02-0.599D-02 + Coeff: -0.534D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=5.77D-06 DE= 3.50D-07 OVMax= 1.21D-05 + + Cycle 422 Pass 1 IDiag 3: + E= 89.1509421846595 Delta-E= -0.000000007113 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 422 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 7.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D-01-0.508D-01 0.213D-02-0.222D-02-0.445D-02-0.221D-02 + Coeff-Com: 0.802D-02 0.134D-02 0.199D-02-0.477D-02 0.685D-01-0.552D-01 + Coeff-Com: -0.412D-01 0.348D-01-0.223D-01 0.182D-01 0.461D-02-0.521D-02 + Coeff-Com: -0.255D+00 0.125D+01 + Coeff: 0.497D-01-0.508D-01 0.213D-02-0.222D-02-0.445D-02-0.221D-02 + Coeff: 0.802D-02 0.134D-02 0.199D-02-0.477D-02 0.685D-01-0.552D-01 + Coeff: -0.412D-01 0.348D-01-0.223D-01 0.182D-01 0.461D-02-0.521D-02 + Coeff: -0.255D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.37D-04 DE=-7.11D-09 OVMax= 1.25D-04 + + Cycle 423 Pass 1 IDiag 3: + E= 89.1509419857584 Delta-E= -0.000000198901 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 423 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.05D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 7.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.736D-01-0.735D-01 0.115D-02-0.155D-02-0.161D-01 0.784D-02 + Coeff-Com: 0.949D-02 0.162D-03 0.549D-02-0.328D-02 0.765D-01-0.669D-01 + Coeff-Com: -0.427D-01 0.328D-01-0.208D-01 0.193D-01 0.421D-02-0.514D-02 + Coeff-Com: 0.263D+01-0.163D+01 + Coeff: 0.736D-01-0.735D-01 0.115D-02-0.155D-02-0.161D-01 0.784D-02 + Coeff: 0.949D-02 0.162D-03 0.549D-02-0.328D-02 0.765D-01-0.669D-01 + Coeff: -0.427D-01 0.328D-01-0.208D-01 0.193D-01 0.421D-02-0.514D-02 + Coeff: 0.263D+01-0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.28D-04 DE=-1.99D-07 OVMax= 1.97D-04 + + Cycle 424 Pass 1 IDiag 3: + E= 89.1509423137932 Delta-E= 0.000000328035 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 424 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 7.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-01-0.183D-01 0.782D-02-0.895D-03-0.125D-01 0.955D-02 + Coeff-Com: 0.171D-02 0.274D-02 0.619D-02-0.223D-02 0.729D-01-0.636D-01 + Coeff-Com: -0.430D-01 0.332D-01-0.201D-01 0.197D-01 0.274D-02-0.531D-02 + Coeff-Com: -0.570D+00 0.157D+01 + Coeff: 0.101D-01-0.183D-01 0.782D-02-0.895D-03-0.125D-01 0.955D-02 + Coeff: 0.171D-02 0.274D-02 0.619D-02-0.223D-02 0.729D-01-0.636D-01 + Coeff: -0.430D-01 0.332D-01-0.201D-01 0.197D-01 0.274D-02-0.531D-02 + Coeff: -0.570D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=5.86D-06 DE= 3.28D-07 OVMax= 1.23D-05 + + Cycle 425 Pass 1 IDiag 3: + E= 89.1509423067082 Delta-E= -0.000000007085 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 425 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 7.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-01-0.484D-01 0.246D-02-0.200D-02-0.500D-02-0.162D-02 + Coeff-Com: 0.783D-02 0.152D-02 0.230D-02-0.492D-02 0.683D-01-0.553D-01 + Coeff-Com: -0.398D-01 0.330D-01-0.216D-01 0.178D-01 0.466D-02-0.494D-02 + Coeff-Com: -0.277D+00 0.128D+01 + Coeff: 0.467D-01-0.484D-01 0.246D-02-0.200D-02-0.500D-02-0.162D-02 + Coeff: 0.783D-02 0.152D-02 0.230D-02-0.492D-02 0.683D-01-0.553D-01 + Coeff: -0.398D-01 0.330D-01-0.216D-01 0.178D-01 0.466D-02-0.494D-02 + Coeff: -0.277D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.37D-04 DE=-7.08D-09 OVMax= 1.27D-04 + + Cycle 426 Pass 1 IDiag 3: + E= 89.1509421081646 Delta-E= -0.000000198544 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 426 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 7.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-01-0.694D-01 0.123D-02-0.174D-02-0.159D-01 0.864D-02 + Coeff-Com: 0.896D-02 0.723D-03 0.552D-02-0.389D-02 0.735D-01-0.643D-01 + Coeff-Com: -0.394D-01 0.295D-01-0.196D-01 0.184D-01 0.433D-02-0.469D-02 + Coeff-Com: 0.256D+01-0.156D+01 + Coeff: 0.689D-01-0.694D-01 0.123D-02-0.174D-02-0.159D-01 0.864D-02 + Coeff: 0.896D-02 0.723D-03 0.552D-02-0.389D-02 0.735D-01-0.643D-01 + Coeff: -0.394D-01 0.295D-01-0.196D-01 0.184D-01 0.433D-02-0.469D-02 + Coeff: 0.256D+01-0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=2.17D-04 DE=-1.99D-07 OVMax= 1.87D-04 + + Cycle 427 Pass 1 IDiag 3: + E= 89.1509424210035 Delta-E= 0.000000312839 Rises=F Damp=F + DIIS: error= 2.03D-05 at cycle 427 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.03D-05 + ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 7.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-01-0.182D-01 0.817D-02-0.112D-02-0.118D-01 0.853D-02 + Coeff-Com: 0.195D-02 0.271D-02 0.644D-02-0.256D-02 0.753D-01-0.664D-01 + Coeff-Com: -0.432D-01 0.340D-01-0.200D-01 0.192D-01 0.263D-02-0.477D-02 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff: 0.100D-01-0.182D-01 0.817D-02-0.112D-02-0.118D-01 0.853D-02 + Coeff: 0.195D-02 0.271D-02 0.644D-02-0.256D-02 0.753D-01-0.664D-01 + Coeff: -0.432D-01 0.340D-01-0.200D-01 0.192D-01 0.263D-02-0.477D-02 + Coeff: -0.600D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=6.01D-06 DE= 3.13D-07 OVMax= 1.24D-05 + + Cycle 428 Pass 1 IDiag 3: + E= 89.1509424141814 Delta-E= -0.000000006822 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 428 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 7.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-01-0.502D-01 0.209D-02-0.247D-02-0.493D-02-0.148D-02 + Coeff-Com: 0.816D-02 0.168D-02 0.237D-02-0.536D-02 0.658D-01-0.528D-01 + Coeff-Com: -0.398D-01 0.334D-01-0.220D-01 0.177D-01 0.464D-02-0.465D-02 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: 0.490D-01-0.502D-01 0.209D-02-0.247D-02-0.493D-02-0.148D-02 + Coeff: 0.816D-02 0.168D-02 0.237D-02-0.536D-02 0.658D-01-0.528D-01 + Coeff: -0.398D-01 0.334D-01-0.220D-01 0.177D-01 0.464D-02-0.465D-02 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.37D-04 DE=-6.82D-09 OVMax= 1.31D-04 + + Cycle 429 Pass 1 IDiag 3: + E= 89.1509422153767 Delta-E= -0.000000198805 Rises=F Damp=F + DIIS: error= 2.03D-05 at cycle 429 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.02D-05 + ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 7.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.645D-01-0.653D-01 0.176D-02-0.251D-02-0.150D-01 0.819D-02 + Coeff-Com: 0.898D-02 0.101D-02 0.557D-02-0.442D-02 0.729D-01-0.636D-01 + Coeff-Com: -0.398D-01 0.307D-01-0.200D-01 0.178D-01 0.456D-02-0.433D-02 + Coeff-Com: 0.244D+01-0.144D+01 + Coeff: 0.645D-01-0.653D-01 0.176D-02-0.251D-02-0.150D-01 0.819D-02 + Coeff: 0.898D-02 0.101D-02 0.557D-02-0.442D-02 0.729D-01-0.636D-01 + Coeff: -0.398D-01 0.307D-01-0.200D-01 0.178D-01 0.456D-02-0.433D-02 + Coeff: 0.244D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.01D-04 DE=-1.99D-07 OVMax= 1.72D-04 + + Cycle 430 Pass 1 IDiag 3: + E= 89.1509425048353 Delta-E= 0.000000289459 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 430 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 7.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-01-0.205D-01 0.735D-02-0.186D-02-0.122D-01 0.920D-02 + Coeff-Com: 0.301D-02 0.270D-02 0.628D-02-0.349D-02 0.687D-01-0.588D-01 + Coeff-Com: -0.456D-01 0.377D-01-0.226D-01 0.196D-01 0.288D-02-0.457D-02 + Coeff-Com: -0.660D+00 0.166D+01 + Coeff: 0.131D-01-0.205D-01 0.735D-02-0.186D-02-0.122D-01 0.920D-02 + Coeff: 0.301D-02 0.270D-02 0.628D-02-0.349D-02 0.687D-01-0.588D-01 + Coeff: -0.456D-01 0.377D-01-0.226D-01 0.196D-01 0.288D-02-0.457D-02 + Coeff: -0.660D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.29D-08 MaxDP=4.93D-06 DE= 2.89D-07 OVMax= 1.03D-05 + + Cycle 431 Pass 1 IDiag 3: + E= 89.1509425011618 Delta-E= -0.000000003673 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 431 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 7.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-01-0.473D-01 0.228D-02-0.236D-02-0.493D-02-0.140D-02 + Coeff-Com: 0.814D-02 0.156D-02 0.256D-02-0.546D-02 0.679D-01-0.550D-01 + Coeff-Com: -0.384D-01 0.315D-01-0.210D-01 0.170D-01 0.472D-02-0.443D-02 + Coeff-Com: -0.480D+00 0.148D+01 + Coeff: 0.457D-01-0.473D-01 0.228D-02-0.236D-02-0.493D-02-0.140D-02 + Coeff: 0.814D-02 0.156D-02 0.256D-02-0.546D-02 0.679D-01-0.550D-01 + Coeff: -0.384D-01 0.315D-01-0.210D-01 0.170D-01 0.472D-02-0.443D-02 + Coeff: -0.480D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.36D-04 DE=-3.67D-09 OVMax= 1.31D-04 + + Cycle 432 Pass 1 IDiag 3: + E= 89.1509423035677 Delta-E= -0.000000197594 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 432 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.01D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 7.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-01-0.567D-01 0.266D-02-0.174D-02-0.151D-01 0.847D-02 + Coeff-Com: 0.826D-02 0.109D-02 0.567D-02-0.461D-02 0.727D-01-0.636D-01 + Coeff-Com: -0.374D-01 0.283D-01-0.190D-01 0.170D-01 0.488D-02-0.427D-02 + Coeff-Com: 0.239D+01-0.140D+01 + Coeff: 0.545D-01-0.567D-01 0.266D-02-0.174D-02-0.151D-01 0.847D-02 + Coeff: 0.826D-02 0.109D-02 0.567D-02-0.461D-02 0.727D-01-0.636D-01 + Coeff: -0.374D-01 0.283D-01-0.190D-01 0.170D-01 0.488D-02-0.427D-02 + Coeff: 0.239D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.92D-04 DE=-1.98D-07 OVMax= 1.65D-04 + + Cycle 433 Pass 1 IDiag 3: + E= 89.1509425815048 Delta-E= 0.000000277937 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 433 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 7.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-01-0.234D-01 0.688D-02-0.221D-02-0.118D-01 0.881D-02 + Coeff-Com: 0.353D-02 0.276D-02 0.628D-02-0.383D-02 0.737D-01-0.637D-01 + Coeff-Com: -0.459D-01 0.384D-01-0.227D-01 0.193D-01 0.277D-02-0.412D-02 + Coeff-Com: -0.686D+00 0.168D+01 + Coeff: 0.163D-01-0.234D-01 0.688D-02-0.221D-02-0.118D-01 0.881D-02 + Coeff: 0.353D-02 0.276D-02 0.628D-02-0.383D-02 0.737D-01-0.637D-01 + Coeff: -0.459D-01 0.384D-01-0.227D-01 0.193D-01 0.277D-02-0.412D-02 + Coeff: -0.686D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.61D-08 MaxDP=5.32D-06 DE= 2.78D-07 OVMax= 1.09D-05 + + Cycle 434 Pass 1 IDiag 3: + E= 89.1509425770273 Delta-E= -0.000000004477 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 434 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 7.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-01-0.470D-01 0.239D-02-0.225D-02-0.494D-02-0.155D-02 + Coeff-Com: 0.812D-02 0.164D-02 0.272D-02-0.579D-02 0.642D-01-0.513D-01 + Coeff-Com: -0.381D-01 0.310D-01-0.208D-01 0.169D-01 0.475D-02-0.433D-02 + Coeff-Com: -0.584D+00 0.158D+01 + Coeff: 0.454D-01-0.470D-01 0.239D-02-0.225D-02-0.494D-02-0.155D-02 + Coeff: 0.812D-02 0.164D-02 0.272D-02-0.579D-02 0.642D-01-0.513D-01 + Coeff: -0.381D-01 0.310D-01-0.208D-01 0.169D-01 0.475D-02-0.433D-02 + Coeff: -0.584D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=1.36D-04 DE=-4.48D-09 OVMax= 1.34D-04 + + Cycle 435 Pass 1 IDiag 3: + E= 89.1509423789230 Delta-E= -0.000000198104 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 435 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 7.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-01-0.571D-01 0.226D-02-0.216D-02-0.136D-01 0.723D-02 + Coeff-Com: 0.836D-02 0.140D-02 0.571D-02-0.502D-02 0.721D-01-0.632D-01 + Coeff-Com: -0.351D-01 0.258D-01-0.182D-01 0.166D-01 0.503D-02-0.416D-02 + Coeff-Com: 0.232D+01-0.132D+01 + Coeff: 0.551D-01-0.571D-01 0.226D-02-0.216D-02-0.136D-01 0.723D-02 + Coeff: 0.836D-02 0.140D-02 0.571D-02-0.502D-02 0.721D-01-0.632D-01 + Coeff: -0.351D-01 0.258D-01-0.182D-01 0.166D-01 0.503D-02-0.416D-02 + Coeff: 0.232D+01-0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=1.83D-04 DE=-1.98D-07 OVMax= 1.56D-04 + + Cycle 436 Pass 1 IDiag 1: + E= 89.1509426436887 Delta-E= 0.000000264766 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 436 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 7.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-01-0.249D-01 0.646D-02-0.213D-02-0.112D-01 0.766D-02 + Coeff-Com: 0.393D-02 0.262D-02 0.619D-02-0.417D-02 0.689D-01-0.592D-01 + Coeff-Com: -0.428D-01 0.353D-01-0.216D-01 0.184D-01 0.347D-02-0.425D-02 + Coeff-Com: -0.727D+00 0.173D+01 + Coeff: 0.185D-01-0.249D-01 0.646D-02-0.213D-02-0.112D-01 0.766D-02 + Coeff: 0.393D-02 0.262D-02 0.619D-02-0.417D-02 0.689D-01-0.592D-01 + Coeff: -0.428D-01 0.353D-01-0.216D-01 0.184D-01 0.347D-02-0.425D-02 + Coeff: -0.727D+00 0.173D+01 + RMSDP=6.62D-08 MaxDP=3.74D-06 DE= 2.65D-07 OVMax= 1.56D-04 + + Cycle 437 Pass 1 IDiag 3: + E= 89.1509426413095 Delta-E= -0.000000002379 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 437 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 7.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-01-0.431D-01 0.269D-02-0.309D-02-0.508D-02-0.147D-03 + Coeff-Com: 0.787D-02 0.174D-02 0.244D-02-0.624D-02 0.676D-01-0.537D-01 + Coeff-Com: -0.405D-01 0.351D-01-0.232D-01 0.178D-01 0.403D-02-0.391D-02 + Coeff-Com: -0.623D+00 0.162D+01 + Coeff: 0.409D-01-0.431D-01 0.269D-02-0.309D-02-0.508D-02-0.147D-03 + Coeff: 0.787D-02 0.174D-02 0.244D-02-0.624D-02 0.676D-01-0.537D-01 + Coeff: -0.405D-01 0.351D-01-0.232D-01 0.178D-01 0.403D-02-0.391D-02 + Coeff: -0.623D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.35D-04 DE=-2.38D-09 OVMax= 1.31D-04 + + Cycle 438 Pass 1 IDiag 3: + E= 89.1509424445840 Delta-E= -0.000000196726 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 438 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.00D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-01-0.480D-01 0.367D-02-0.269D-02-0.134D-01 0.828D-02 + Coeff-Com: 0.718D-02 0.163D-02 0.576D-02-0.564D-02 0.718D-01-0.622D-01 + Coeff-Com: -0.411D-01 0.352D-01-0.228D-01 0.183D-01 0.401D-02-0.376D-02 + Coeff-Com: 0.226D+01-0.126D+01 + Coeff: 0.448D-01-0.480D-01 0.367D-02-0.269D-02-0.134D-01 0.828D-02 + Coeff: 0.718D-02 0.163D-02 0.576D-02-0.564D-02 0.718D-01-0.622D-01 + Coeff: -0.411D-01 0.352D-01-0.228D-01 0.183D-01 0.401D-02-0.376D-02 + Coeff: 0.226D+01-0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-06 MaxDP=1.72D-04 DE=-1.97D-07 OVMax= 1.50D-04 + + Cycle 439 Pass 1 IDiag 3: + E= 89.1509426944885 Delta-E= 0.000000249905 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 439 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 7.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-01-0.284D-01 0.529D-02-0.291D-02-0.104D-01 0.722D-02 + Coeff-Com: 0.493D-02 0.274D-02 0.569D-02-0.492D-02 0.707D-01-0.605D-01 + Coeff-Com: -0.443D-01 0.387D-01-0.238D-01 0.191D-01 0.299D-02-0.384D-02 + Coeff-Com: -0.777D+00 0.178D+01 + Coeff: 0.228D-01-0.284D-01 0.529D-02-0.291D-02-0.104D-01 0.722D-02 + Coeff: 0.493D-02 0.274D-02 0.569D-02-0.492D-02 0.707D-01-0.605D-01 + Coeff: -0.443D-01 0.387D-01-0.238D-01 0.191D-01 0.299D-02-0.384D-02 + Coeff: -0.777D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.56D-08 MaxDP=4.43D-06 DE= 2.50D-07 OVMax= 8.26D-06 + + Cycle 440 Pass 1 IDiag 3: + E= 89.1509426937637 Delta-E= -0.000000000725 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 440 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 7.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-01-0.423D-01 0.343D-02-0.210D-02-0.499D-02-0.182D-02 + Coeff-Com: 0.832D-02 0.135D-02 0.269D-02-0.643D-02 0.634D-01-0.495D-01 + Coeff-Com: -0.388D-01 0.319D-01-0.212D-01 0.167D-01 0.467D-02-0.397D-02 + Coeff-Com: -0.129D+01 0.229D+01 + Coeff: 0.398D-01-0.423D-01 0.343D-02-0.210D-02-0.499D-02-0.182D-02 + Coeff: 0.832D-02 0.135D-02 0.269D-02-0.643D-02 0.634D-01-0.495D-01 + Coeff: -0.388D-01 0.319D-01-0.212D-01 0.167D-01 0.467D-02-0.397D-02 + Coeff: -0.129D+01 0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=1.34D-04 DE=-7.25D-10 OVMax= 1.40D-04 + + Cycle 441 Pass 1 IDiag 3: + E= 89.1509424981232 Delta-E= -0.000000195640 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 441 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 7.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.466D-01 0.345D-02-0.224D-02-0.122D-01 0.565D-02 + Coeff-Com: 0.879D-02 0.118D-02 0.553D-02-0.604D-02 0.706D-01-0.602D-01 + Coeff-Com: -0.388D-01 0.312D-01-0.207D-01 0.172D-01 0.468D-02-0.378D-02 + Coeff-Com: 0.218D+01-0.118D+01 + Coeff: 0.434D-01-0.466D-01 0.345D-02-0.224D-02-0.122D-01 0.565D-02 + Coeff: 0.879D-02 0.118D-02 0.553D-02-0.604D-02 0.706D-01-0.602D-01 + Coeff: -0.388D-01 0.312D-01-0.207D-01 0.172D-01 0.468D-02-0.378D-02 + Coeff: 0.218D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.58D-04 DE=-1.96D-07 OVMax= 1.53D-04 + + Cycle 442 Pass 1 IDiag 3: + E= 89.1509427285637 Delta-E= 0.000000230440 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 442 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-01-0.284D-01 0.636D-02-0.303D-02-0.111D-01 0.737D-02 + Coeff-Com: 0.528D-02 0.248D-02 0.575D-02-0.584D-02 0.713D-01-0.605D-01 + Coeff-Com: -0.453D-01 0.404D-01-0.247D-01 0.193D-01 0.316D-02-0.361D-02 + Coeff-Com: -0.796D+00 0.179D+01 + Coeff: 0.223D-01-0.284D-01 0.636D-02-0.303D-02-0.111D-01 0.737D-02 + Coeff: 0.528D-02 0.248D-02 0.575D-02-0.584D-02 0.713D-01-0.605D-01 + Coeff: -0.453D-01 0.404D-01-0.247D-01 0.193D-01 0.316D-02-0.361D-02 + Coeff: -0.796D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=8.26D-06 DE= 2.30D-07 OVMax= 7.72D-06 + + Cycle 443 Pass 1 IDiag 3: + E= 89.1509427160172 Delta-E= -0.000000012546 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 443 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-01-0.231D-01 0.639D-02-0.297D-02-0.645D-02 0.314D-02 + Coeff-Com: 0.433D-02 0.283D-02 0.401D-02-0.557D-02 0.676D-01-0.546D-01 + Coeff-Com: -0.461D-01 0.415D-01-0.253D-01 0.194D-01 0.286D-02-0.389D-02 + Coeff-Com: 0.154D+01-0.540D+00 + Coeff: 0.171D-01-0.231D-01 0.639D-02-0.297D-02-0.645D-02 0.314D-02 + Coeff: 0.433D-02 0.283D-02 0.401D-02-0.557D-02 0.676D-01-0.546D-01 + Coeff: -0.461D-01 0.415D-01-0.253D-01 0.194D-01 0.286D-02-0.389D-02 + Coeff: 0.154D+01-0.540D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.22D-04 DE=-1.25D-08 OVMax= 1.05D-04 + + Cycle 444 Pass 1 IDiag 3: + E= 89.1509425408758 Delta-E= -0.000000175141 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 444 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 7.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.254D-01 0.575D-02-0.282D-02-0.106D-01 0.638D-02 + Coeff-Com: 0.626D-02 0.189D-02 0.562D-02-0.529D-02 0.646D-01-0.536D-01 + Coeff-Com: -0.462D-01 0.410D-01-0.248D-01 0.192D-01 0.298D-02-0.364D-02 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: 0.198D-01-0.254D-01 0.575D-02-0.282D-02-0.106D-01 0.638D-02 + Coeff: 0.626D-02 0.189D-02 0.562D-02-0.529D-02 0.646D-01-0.536D-01 + Coeff: -0.462D-01 0.410D-01-0.248D-01 0.192D-01 0.298D-02-0.364D-02 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=1.51D-04 DE=-1.75D-07 OVMax= 1.31D-04 + + Cycle 445 Pass 1 IDiag 3: + E= 89.1509427562260 Delta-E= 0.000000215350 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 445 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 7.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-01-0.236D-01 0.520D-02-0.286D-02-0.845D-02 0.513D-02 + Coeff-Com: 0.534D-02 0.182D-02 0.537D-02-0.418D-02 0.589D-01-0.477D-01 + Coeff-Com: -0.477D-01 0.427D-01-0.255D-01 0.194D-01 0.278D-02-0.405D-02 + Coeff-Com: -0.918D+00 0.192D+01 + Coeff: 0.184D-01-0.236D-01 0.520D-02-0.286D-02-0.845D-02 0.513D-02 + Coeff: 0.534D-02 0.182D-02 0.537D-02-0.418D-02 0.589D-01-0.477D-01 + Coeff: -0.477D-01 0.427D-01-0.255D-01 0.194D-01 0.278D-02-0.405D-02 + Coeff: -0.918D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=5.87D-06 DE= 2.15D-07 OVMax= 1.09D-05 + + Cycle 446 Pass 1 IDiag 3: + E= 89.1509427610245 Delta-E= 0.000000004798 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 446 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 7.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-01-0.492D-01 0.274D-02-0.338D-02-0.302D-02-0.245D-02 + Coeff-Com: 0.759D-02 0.214D-02 0.188D-02-0.691D-02 0.693D-01-0.563D-01 + Coeff-Com: -0.334D-01 0.271D-01-0.186D-01 0.152D-01 0.483D-02-0.380D-02 + Coeff-Com: -0.247D+01 0.347D+01 + Coeff: 0.474D-01-0.492D-01 0.274D-02-0.338D-02-0.302D-02-0.245D-02 + Coeff: 0.759D-02 0.214D-02 0.188D-02-0.691D-02 0.693D-01-0.563D-01 + Coeff: -0.334D-01 0.271D-01-0.186D-01 0.152D-01 0.483D-02-0.380D-02 + Coeff: -0.247D+01 0.347D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.19D-04 DE= 4.80D-09 OVMax= 1.55D-04 + + Cycle 447 Pass 1 IDiag 3: + E= 89.1509425796585 Delta-E= -0.000000181366 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 447 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.98D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 7.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-01-0.562D-01 0.220D-02-0.333D-02-0.110D-01 0.585D-02 + Coeff-Com: 0.847D-02 0.163D-02 0.465D-02-0.731D-02 0.686D-01-0.575D-01 + Coeff-Com: -0.335D-01 0.265D-01-0.200D-01 0.167D-01 0.455D-02-0.335D-02 + Coeff-Com: 0.200D+01-0.996D+00 + Coeff: 0.543D-01-0.562D-01 0.220D-02-0.333D-02-0.110D-01 0.585D-02 + Coeff: 0.847D-02 0.163D-02 0.465D-02-0.731D-02 0.686D-01-0.575D-01 + Coeff: -0.335D-01 0.265D-01-0.200D-01 0.167D-01 0.455D-02-0.335D-02 + Coeff: 0.200D+01-0.996D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.04D-04 DE=-1.81D-07 OVMax= 1.57D-04 + + Cycle 448 Pass 1 IDiag 3: + E= 89.1509427454721 Delta-E= 0.000000165814 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 448 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-01-0.266D-01 0.546D-02-0.232D-02-0.917D-02 0.350D-02 + Coeff-Com: 0.788D-02 0.218D-02 0.348D-02-0.756D-02 0.726D-01-0.596D-01 + Coeff-Com: -0.360D-01 0.305D-01-0.230D-01 0.188D-01 0.334D-02-0.294D-02 + Coeff-Com: -0.666D+00 0.166D+01 + Coeff: 0.209D-01-0.266D-01 0.546D-02-0.232D-02-0.917D-02 0.350D-02 + Coeff: 0.788D-02 0.218D-02 0.348D-02-0.756D-02 0.726D-01-0.596D-01 + Coeff: -0.360D-01 0.305D-01-0.230D-01 0.188D-01 0.334D-02-0.294D-02 + Coeff: -0.666D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.11D-07 MaxDP=6.59D-05 DE= 1.66D-07 OVMax= 5.93D-05 + + Cycle 449 Pass 1 IDiag 3: + E= 89.1509426573257 Delta-E= -0.000000088146 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 449 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.98D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-01 0.596D-02 0.842D-02 0.151D-02-0.892D-02 0.519D-02 + Coeff-Com: 0.219D-02 0.237D-02 0.469D-02 0.557D-03 0.627D-01-0.537D-01 + Coeff-Com: -0.455D-01 0.385D-01-0.256D-01 0.220D-01 0.123D-02-0.414D-02 + Coeff-Com: 0.484D+01-0.384D+01 + Coeff: -0.166D-01 0.596D-02 0.842D-02 0.151D-02-0.892D-02 0.519D-02 + Coeff: 0.219D-02 0.237D-02 0.469D-02 0.557D-03 0.627D-01-0.537D-01 + Coeff: -0.455D-01 0.385D-01-0.256D-01 0.220D-01 0.123D-02-0.414D-02 + Coeff: 0.484D+01-0.384D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.87D-04 DE=-8.81D-08 OVMax= 1.73D-04 + + Cycle 450 Pass 1 IDiag 3: + E= 89.1509428935515 Delta-E= 0.000000236226 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 450 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 7.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-01-0.455D-01-0.100D-02 0.333D-02-0.637D-02-0.342D-03 + Coeff-Com: 0.380D-02-0.407D-03 0.615D-02 0.479D-02 0.440D-01-0.341D-01 + Coeff-Com: -0.565D-01 0.443D-01-0.219D-01 0.186D-01 0.270D-02-0.668D-02 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff: 0.451D-01-0.455D-01-0.100D-02 0.333D-02-0.637D-02-0.342D-03 + Coeff: 0.380D-02-0.407D-03 0.615D-02 0.479D-02 0.440D-01-0.341D-01 + Coeff: -0.565D-01 0.443D-01-0.219D-01 0.186D-01 0.270D-02-0.668D-02 + Coeff: -0.112D+01 0.212D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.69D-07 MaxDP=8.17D-05 DE= 2.36D-07 OVMax= 8.52D-05 + + Cycle 451 Pass 1 IDiag 3: + E= 89.1509429801763 Delta-E= 0.000000086625 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 451 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 7.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D-01-0.544D-01 0.101D-01-0.991D-02-0.366D-02 0.121D-01 + Coeff-Com: -0.693D-02 0.188D-02 0.644D-02 0.624D-02 0.669D-01-0.572D-01 + Coeff-Com: -0.690D-01 0.587D-01-0.277D-01 0.226D-01 0.167D-02-0.647D-02 + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: 0.485D-01-0.544D-01 0.101D-01-0.991D-02-0.366D-02 0.121D-01 + Coeff: -0.693D-02 0.188D-02 0.644D-02 0.624D-02 0.669D-01-0.572D-01 + Coeff: -0.690D-01 0.587D-01-0.277D-01 0.226D-01 0.167D-02-0.647D-02 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=1.65D-04 DE= 8.66D-08 OVMax= 2.55D-04 + + Cycle 452 Pass 1 IDiag 3: + E= 89.1509430794658 Delta-E= 0.000000099290 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 452 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 6.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.973D-02 0.384D-02 0.803D-02 0.878D-02-0.186D-01 + Coeff-Com: 0.133D-02-0.587D-02 0.106D-01 0.165D-01 0.368D-01-0.282D-01 + Coeff-Com: -0.683D-01 0.394D-01-0.660D-02 0.141D-01 0.557D-02-0.134D-01 + Coeff-Com: -0.104D+01 0.204D+01 + Coeff: -0.153D-01 0.973D-02 0.384D-02 0.803D-02 0.878D-02-0.186D-01 + Coeff: 0.133D-02-0.587D-02 0.106D-01 0.165D-01 0.368D-01-0.282D-01 + Coeff: -0.683D-01 0.394D-01-0.660D-02 0.141D-01 0.557D-02-0.134D-01 + Coeff: -0.104D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=1.72D-04 DE= 9.93D-08 OVMax= 2.59D-04 + + Cycle 453 Pass 1 IDiag 3: + E= 89.1509430524975 Delta-E= -0.000000026968 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 453 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 6.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.663D-01-0.632D-01-0.104D-02-0.561D-02 0.842D-02-0.320D-02 + Coeff-Com: -0.395D-02-0.243D-02 0.276D-02 0.170D-01 0.402D-01-0.271D-01 + Coeff-Com: -0.776D-01 0.568D-01-0.190D-01 0.176D-01 0.426D-02-0.115D-01 + Coeff-Com: -0.288D+00 0.129D+01 + Coeff: 0.663D-01-0.632D-01-0.104D-02-0.561D-02 0.842D-02-0.320D-02 + Coeff: -0.395D-02-0.243D-02 0.276D-02 0.170D-01 0.402D-01-0.271D-01 + Coeff: -0.776D-01 0.568D-01-0.190D-01 0.176D-01 0.426D-02-0.115D-01 + Coeff: -0.288D+00 0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.17D-04 DE=-2.70D-08 OVMax= 9.74D-05 + + Cycle 454 Pass 1 IDiag 3: + E= 89.1509429015741 Delta-E= -0.000000150923 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 454 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 6.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-01-0.524D-01 0.105D-03-0.367D-02 0.708D-02-0.448D-02 + Coeff-Com: -0.256D-02-0.245D-02 0.374D-02 0.150D-01 0.425D-01-0.300D-01 + Coeff-Com: -0.736D-01 0.533D-01-0.181D-01 0.175D-01 0.424D-02-0.112D-01 + Coeff-Com: 0.979D+00 0.226D-01 + Coeff: 0.538D-01-0.524D-01 0.105D-03-0.367D-02 0.708D-02-0.448D-02 + Coeff: -0.256D-02-0.245D-02 0.374D-02 0.150D-01 0.425D-01-0.300D-01 + Coeff: -0.736D-01 0.533D-01-0.181D-01 0.175D-01 0.424D-02-0.112D-01 + Coeff: 0.979D+00 0.226D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.27D-05 DE=-1.51D-07 OVMax= 6.36D-05 + + Cycle 455 Pass 1 IDiag 3: + E= 89.1509429013049 Delta-E= -0.000000000269 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 455 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 6.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-01-0.353D-01 0.124D-02-0.622D-03 0.709D-02-0.922D-02 + Coeff-Com: 0.296D-02-0.413D-02-0.163D-02 0.779D-02 0.685D-01-0.535D-01 + Coeff-Com: -0.502D-01 0.375D-01-0.159D-01 0.173D-01 0.436D-02-0.104D-01 + Coeff-Com: 0.312D+00 0.689D+00 + Coeff: 0.334D-01-0.353D-01 0.124D-02-0.622D-03 0.709D-02-0.922D-02 + Coeff: 0.296D-02-0.413D-02-0.163D-02 0.779D-02 0.685D-01-0.535D-01 + Coeff: -0.502D-01 0.375D-01-0.159D-01 0.173D-01 0.436D-02-0.104D-01 + Coeff: 0.312D+00 0.689D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.21D-04 DE=-2.69D-10 OVMax= 1.02D-04 + + Cycle 456 Pass 1 IDiag 3: + E= 89.1509427491410 Delta-E= -0.000000152164 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 456 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.95D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 6.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-01-0.340D-01-0.119D-02 0.561D-02 0.818D-03-0.750D-02 + Coeff-Com: 0.709D-02-0.792D-02-0.186D-02 0.113D-01 0.734D-01-0.572D-01 + Coeff-Com: -0.591D-01 0.459D-01-0.190D-01 0.192D-01 0.519D-02-0.126D-01 + Coeff-Com: 0.338D+01-0.237D+01 + Coeff: 0.304D-01-0.340D-01-0.119D-02 0.561D-02 0.818D-03-0.750D-02 + Coeff: 0.709D-02-0.792D-02-0.186D-02 0.113D-01 0.734D-01-0.572D-01 + Coeff: -0.591D-01 0.459D-01-0.190D-01 0.192D-01 0.519D-02-0.126D-01 + Coeff: 0.338D+01-0.237D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.13D-06 MaxDP=2.89D-04 DE=-1.52D-07 OVMax= 2.44D-04 + + Cycle 457 Pass 1 IDiag 3: + E= 89.1509431179302 Delta-E= 0.000000368789 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 457 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 6.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-01-0.364D-01 0.343D-02-0.424D-02-0.142D-02 0.624D-02 + Coeff-Com: -0.377D-02-0.313D-02 0.374D-03 0.101D-01 0.695D-01-0.616D-01 + Coeff-Com: -0.460D-01 0.375D-01-0.168D-01 0.193D-01 0.341D-02-0.113D-01 + Coeff-Com: -0.375D+00 0.138D+01 + Coeff: 0.337D-01-0.364D-01 0.343D-02-0.424D-02-0.142D-02 0.624D-02 + Coeff: -0.377D-02-0.313D-02 0.374D-03 0.101D-01 0.695D-01-0.616D-01 + Coeff: -0.460D-01 0.375D-01-0.168D-01 0.193D-01 0.341D-02-0.113D-01 + Coeff: -0.375D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.22D-07 MaxDP=1.59D-05 DE= 3.69D-07 OVMax= 2.53D-05 + + Cycle 458 Pass 1 IDiag 3: + E= 89.1509431095537 Delta-E= -0.000000008376 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 458 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 6.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-01-0.476D-01 0.673D-03-0.190D-02 0.382D-02-0.753D-02 + Coeff-Com: 0.587D-02-0.231D-02-0.487D-02 0.314D-02 0.654D-01-0.524D-01 + Coeff-Com: -0.363D-01 0.304D-01-0.171D-01 0.177D-01 0.446D-02-0.945D-02 + Coeff-Com: 0.294D-01 0.971D+00 + Coeff: 0.474D-01-0.476D-01 0.673D-03-0.190D-02 0.382D-02-0.753D-02 + Coeff: 0.587D-02-0.231D-02-0.487D-02 0.314D-02 0.654D-01-0.524D-01 + Coeff: -0.363D-01 0.304D-01-0.171D-01 0.177D-01 0.446D-02-0.945D-02 + Coeff: 0.294D-01 0.971D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.22D-04 DE=-8.38D-09 OVMax= 1.06D-04 + + Cycle 459 Pass 1 IDiag 3: + E= 89.1509429559619 Delta-E= -0.000000153592 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 459 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.94D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 6.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.797D-01-0.772D-01-0.406D-02 0.452D-02-0.579D-02-0.327D-02 + Coeff-Com: 0.912D-02-0.596D-02-0.248D-02 0.829D-02 0.544D-01-0.423D-01 + Coeff-Com: -0.466D-01 0.359D-01-0.179D-01 0.175D-01 0.628D-02-0.113D-01 + Coeff-Com: 0.317D+01-0.217D+01 + Coeff: 0.797D-01-0.772D-01-0.406D-02 0.452D-02-0.579D-02-0.327D-02 + Coeff: 0.912D-02-0.596D-02-0.248D-02 0.829D-02 0.544D-01-0.423D-01 + Coeff: -0.466D-01 0.359D-01-0.179D-01 0.175D-01 0.628D-02-0.113D-01 + Coeff: 0.317D+01-0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.69D-04 DE=-1.54D-07 OVMax= 2.37D-04 + + Cycle 460 Pass 1 IDiag 3: + E= 89.1509432964222 Delta-E= 0.000000340460 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 460 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 6.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.870D-02-0.162D-01 0.887D-02-0.775D-03-0.492D-02 0.731D-02 + Coeff-Com: -0.665D-02-0.202D-03-0.638D-03 0.859D-02 0.649D-01-0.573D-01 + Coeff-Com: -0.448D-01 0.384D-01-0.185D-01 0.199D-01 0.228D-02-0.996D-02 + Coeff-Com: -0.411D+00 0.141D+01 + Coeff: 0.870D-02-0.162D-01 0.887D-02-0.775D-03-0.492D-02 0.731D-02 + Coeff: -0.665D-02-0.202D-03-0.638D-03 0.859D-02 0.649D-01-0.573D-01 + Coeff: -0.448D-01 0.384D-01-0.185D-01 0.199D-01 0.228D-02-0.996D-02 + Coeff: -0.411D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=9.51D-06 DE= 3.40D-07 OVMax= 1.19D-05 + + Cycle 461 Pass 1 IDiag 3: + E= 89.1509432898056 Delta-E= -0.000000006617 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 461 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-01-0.586D-01-0.873D-03-0.952D-03 0.165D-02-0.733D-02 + Coeff-Com: 0.712D-02-0.176D-02-0.389D-02 0.116D-02 0.662D-01-0.524D-01 + Coeff-Com: -0.372D-01 0.312D-01-0.182D-01 0.179D-01 0.453D-02-0.885D-02 + Coeff-Com: -0.142D+00 0.114D+01 + Coeff: 0.600D-01-0.586D-01-0.873D-03-0.952D-03 0.165D-02-0.733D-02 + Coeff: 0.712D-02-0.176D-02-0.389D-02 0.116D-02 0.662D-01-0.524D-01 + Coeff: -0.372D-01 0.312D-01-0.182D-01 0.179D-01 0.453D-02-0.885D-02 + Coeff: -0.142D+00 0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=1.23D-04 DE=-6.62D-09 OVMax= 1.06D-04 + + Cycle 462 Pass 1 IDiag 3: + E= 89.1509431350432 Delta-E= -0.000000154762 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 462 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.92D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 6.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.970D-01-0.583D-02 0.375D-02-0.918D-02-0.140D-02 + Coeff-Com: 0.102D-01-0.542D-02-0.108D-02 0.569D-02 0.640D-01-0.511D-01 + Coeff-Com: -0.488D-01 0.386D-01-0.194D-01 0.181D-01 0.587D-02-0.106D-01 + Coeff-Com: 0.296D+01-0.196D+01 + Coeff: 0.103D+00-0.970D-01-0.583D-02 0.375D-02-0.918D-02-0.140D-02 + Coeff: 0.102D-01-0.542D-02-0.108D-02 0.569D-02 0.640D-01-0.511D-01 + Coeff: -0.488D-01 0.386D-01-0.194D-01 0.181D-01 0.587D-02-0.106D-01 + Coeff: 0.296D+01-0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=2.47D-04 DE=-1.55D-07 OVMax= 2.17D-04 + + Cycle 463 Pass 1 IDiag 3: + E= 89.1509434462596 Delta-E= 0.000000311216 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 463 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 6.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.186D-01 0.753D-02 0.123D-02-0.700D-02 0.680D-02 + Coeff-Com: -0.425D-02-0.304D-03 0.118D-03 0.684D-02 0.647D-01-0.549D-01 + Coeff-Com: -0.475D-01 0.406D-01-0.208D-01 0.208D-01 0.218D-02-0.950D-02 + Coeff-Com: -0.467D+00 0.147D+01 + Coeff: 0.113D-01-0.186D-01 0.753D-02 0.123D-02-0.700D-02 0.680D-02 + Coeff: -0.425D-02-0.304D-03 0.118D-03 0.684D-02 0.647D-01-0.549D-01 + Coeff: -0.475D-01 0.406D-01-0.208D-01 0.208D-01 0.218D-02-0.950D-02 + Coeff: -0.467D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.91D-06 DE= 3.11D-07 OVMax= 1.00D-05 + + Cycle 464 Pass 1 IDiag 3: + E= 89.1509434447662 Delta-E= -0.000000001493 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 464 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 6.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.606D-01-0.593D-01-0.206D-03-0.140D-02 0.876D-03-0.675D-02 + Coeff-Com: 0.715D-02-0.115D-02-0.302D-02-0.754D-04 0.651D-01-0.523D-01 + Coeff-Com: -0.337D-01 0.277D-01-0.173D-01 0.174D-01 0.464D-02-0.837D-02 + Coeff-Com: -0.224D+00 0.122D+01 + Coeff: 0.606D-01-0.593D-01-0.206D-03-0.140D-02 0.876D-03-0.675D-02 + Coeff: 0.715D-02-0.115D-02-0.302D-02-0.754D-04 0.651D-01-0.523D-01 + Coeff: -0.337D-01 0.277D-01-0.173D-01 0.174D-01 0.464D-02-0.837D-02 + Coeff: -0.224D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=1.22D-04 DE=-1.49D-09 OVMax= 1.05D-04 + + Cycle 465 Pass 1 IDiag 3: + E= 89.1509432908570 Delta-E= -0.000000153909 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 465 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.91D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 6.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+00-0.960D-01-0.375D-02 0.274D-02-0.113D-01 0.154D-02 + Coeff-Com: 0.911D-02-0.411D-02-0.651D-03 0.446D-02 0.642D-01-0.530D-01 + Coeff-Com: -0.424D-01 0.326D-01-0.179D-01 0.177D-01 0.554D-02-0.966D-02 + Coeff-Com: 0.290D+01-0.190D+01 + Coeff: 0.100D+00-0.960D-01-0.375D-02 0.274D-02-0.113D-01 0.154D-02 + Coeff: 0.911D-02-0.411D-02-0.651D-03 0.446D-02 0.642D-01-0.530D-01 + Coeff: -0.424D-01 0.326D-01-0.179D-01 0.177D-01 0.554D-02-0.966D-02 + Coeff: 0.290D+01-0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.38D-04 DE=-1.54D-07 OVMax= 2.08D-04 + + Cycle 466 Pass 1 IDiag 1: + E= 89.1509435901662 Delta-E= 0.000000299309 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 466 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 6.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-01-0.210D-01 0.686D-02 0.132D-02-0.727D-02 0.575D-02 + Coeff-Com: -0.256D-02 0.306D-03 0.546D-03 0.523D-02 0.655D-01-0.563D-01 + Coeff-Com: -0.447D-01 0.376D-01-0.198D-01 0.203D-01 0.249D-02-0.904D-02 + Coeff-Com: -0.466D+00 0.147D+01 + Coeff: 0.142D-01-0.210D-01 0.686D-02 0.132D-02-0.727D-02 0.575D-02 + Coeff: -0.256D-02 0.306D-03 0.546D-03 0.523D-02 0.655D-01-0.563D-01 + Coeff: -0.447D-01 0.376D-01-0.198D-01 0.203D-01 0.249D-02-0.904D-02 + Coeff: -0.466D+00 0.147D+01 + RMSDP=1.15D-07 MaxDP=7.99D-06 DE= 2.99D-07 OVMax= 2.08D-04 + + Cycle 467 Pass 1 IDiag 3: + E= 89.1509435823136 Delta-E= -0.000000007853 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 467 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-01-0.546D-01 0.746D-03-0.120D-02-0.166D-03-0.546D-02 + Coeff-Com: 0.628D-02-0.561D-03-0.207D-02 0.526D-04 0.637D-01-0.521D-01 + Coeff-Com: -0.352D-01 0.297D-01-0.180D-01 0.177D-01 0.421D-02-0.794D-02 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff: 0.549D-01-0.546D-01 0.746D-03-0.120D-02-0.166D-03-0.546D-02 + Coeff: 0.628D-02-0.561D-03-0.207D-02 0.526D-04 0.637D-01-0.521D-01 + Coeff: -0.352D-01 0.297D-01-0.180D-01 0.177D-01 0.421D-02-0.794D-02 + Coeff: -0.141D+00 0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.22D-04 DE=-7.85D-09 OVMax= 1.06D-04 + + Cycle 468 Pass 1 IDiag 3: + E= 89.1509434283171 Delta-E= -0.000000153997 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 468 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.90D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 6.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.872D-01-0.846D-01-0.198D-02 0.201D-02-0.116D-01 0.316D-02 + Coeff-Com: 0.742D-02-0.267D-02 0.625D-03 0.333D-02 0.646D-01-0.539D-01 + Coeff-Com: -0.450D-01 0.360D-01-0.196D-01 0.185D-01 0.489D-02-0.900D-02 + Coeff-Com: 0.280D+01-0.180D+01 + Coeff: 0.872D-01-0.846D-01-0.198D-02 0.201D-02-0.116D-01 0.316D-02 + Coeff: 0.742D-02-0.267D-02 0.625D-03 0.333D-02 0.646D-01-0.539D-01 + Coeff: -0.450D-01 0.360D-01-0.196D-01 0.185D-01 0.489D-02-0.900D-02 + Coeff: 0.280D+01-0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=2.25D-04 DE=-1.54D-07 OVMax= 1.98D-04 + + Cycle 469 Pass 1 IDiag 3: + E= 89.1509437114264 Delta-E= 0.000000283109 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 469 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 6.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-01-0.273D-01 0.561D-02 0.170D-02-0.840D-02 0.605D-02 + Coeff-Com: -0.140D-02 0.360D-03 0.144D-02 0.425D-02 0.638D-01-0.540D-01 + Coeff-Com: -0.483D-01 0.411D-01-0.216D-01 0.215D-01 0.168D-02-0.840D-02 + Coeff-Com: -0.500D+00 0.150D+01 + Coeff: 0.215D-01-0.273D-01 0.561D-02 0.170D-02-0.840D-02 0.605D-02 + Coeff: -0.140D-02 0.360D-03 0.144D-02 0.425D-02 0.638D-01-0.540D-01 + Coeff: -0.483D-01 0.411D-01-0.216D-01 0.215D-01 0.168D-02-0.840D-02 + Coeff: -0.500D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=6.18D-06 DE= 2.83D-07 OVMax= 6.10D-06 + + Cycle 470 Pass 1 IDiag 3: + E= 89.1509437051836 Delta-E= -0.000000006243 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 470 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 6.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.502D-01-0.505D-01 0.132D-02-0.129D-02-0.404D-03-0.516D-02 + Coeff-Com: 0.622D-02-0.263D-03-0.191D-02-0.629D-03 0.638D-01-0.522D-01 + Coeff-Com: -0.328D-01 0.271D-01-0.173D-01 0.171D-01 0.448D-02-0.763D-02 + Coeff-Com: -0.226D+00 0.123D+01 + Coeff: 0.502D-01-0.505D-01 0.132D-02-0.129D-02-0.404D-03-0.516D-02 + Coeff: 0.622D-02-0.263D-03-0.191D-02-0.629D-03 0.638D-01-0.522D-01 + Coeff: -0.328D-01 0.271D-01-0.173D-01 0.171D-01 0.448D-02-0.763D-02 + Coeff: -0.226D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.22D-04 DE=-6.24D-09 OVMax= 1.06D-04 + + Cycle 471 Pass 1 IDiag 3: + E= 89.1509435510497 Delta-E= -0.000000154134 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 471 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.89D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 6.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.713D-01-0.709D-01-0.752D-05 0.226D-02-0.118D-01 0.373D-02 + Coeff-Com: 0.649D-02-0.197D-02 0.712D-03 0.272D-02 0.657D-01-0.559D-01 + Coeff-Com: -0.396D-01 0.300D-01-0.173D-01 0.177D-01 0.493D-02-0.851D-02 + Coeff-Com: 0.270D+01-0.170D+01 + Coeff: 0.713D-01-0.709D-01-0.752D-05 0.226D-02-0.118D-01 0.373D-02 + Coeff: 0.649D-02-0.197D-02 0.712D-03 0.272D-02 0.657D-01-0.559D-01 + Coeff: -0.396D-01 0.300D-01-0.173D-01 0.177D-01 0.493D-02-0.851D-02 + Coeff: 0.270D+01-0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=2.12D-04 DE=-1.54D-07 OVMax= 1.86D-04 + + Cycle 472 Pass 1 IDiag 3: + E= 89.1509438183484 Delta-E= 0.000000267299 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 472 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.310D-01 0.511D-02 0.895D-03-0.857D-02 0.678D-02 + Coeff-Com: -0.109D-02 0.549D-03 0.139D-02 0.349D-02 0.622D-01-0.526D-01 + Coeff-Com: -0.466D-01 0.402D-01-0.219D-01 0.210D-01 0.204D-02-0.805D-02 + Coeff-Com: -0.533D+00 0.153D+01 + Coeff: 0.258D-01-0.310D-01 0.511D-02 0.895D-03-0.857D-02 0.678D-02 + Coeff: -0.109D-02 0.549D-03 0.139D-02 0.349D-02 0.622D-01-0.526D-01 + Coeff: -0.466D-01 0.402D-01-0.219D-01 0.210D-01 0.204D-02-0.805D-02 + Coeff: -0.533D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.37D-08 MaxDP=5.38D-06 DE= 2.67D-07 OVMax= 5.64D-06 + + Cycle 473 Pass 1 IDiag 3: + E= 89.1509438124704 Delta-E= -0.000000005878 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 473 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 6.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.496D-01 0.104D-02-0.105D-02-0.740D-03-0.534D-02 + Coeff-Com: 0.693D-02-0.228D-03-0.151D-02-0.110D-02 0.625D-01-0.507D-01 + Coeff-Com: -0.334D-01 0.274D-01-0.177D-01 0.172D-01 0.434D-02-0.731D-02 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.494D-01-0.496D-01 0.104D-02-0.105D-02-0.740D-03-0.534D-02 + Coeff: 0.693D-02-0.228D-03-0.151D-02-0.110D-02 0.625D-01-0.507D-01 + Coeff: -0.334D-01 0.274D-01-0.177D-01 0.172D-01 0.434D-02-0.731D-02 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.22D-04 DE=-5.88D-09 OVMax= 1.05D-04 + + Cycle 474 Pass 1 IDiag 3: + E= 89.1509436585793 Delta-E= -0.000000153891 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 474 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.88D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 6.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.723D-01-0.130D-02 0.245D-02-0.112D-01 0.250D-02 + Coeff-Com: 0.793D-02-0.201D-02 0.771D-03 0.186D-02 0.629D-01-0.523D-01 + Coeff-Com: -0.416D-01 0.326D-01-0.188D-01 0.179D-01 0.500D-02-0.827D-02 + Coeff-Com: 0.263D+01-0.163D+01 + Coeff: 0.735D-01-0.723D-01-0.130D-02 0.245D-02-0.112D-01 0.250D-02 + Coeff: 0.793D-02-0.201D-02 0.771D-03 0.186D-02 0.629D-01-0.523D-01 + Coeff: -0.416D-01 0.326D-01-0.188D-01 0.179D-01 0.500D-02-0.827D-02 + Coeff: 0.263D+01-0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=2.03D-04 DE=-1.54D-07 OVMax= 1.78D-04 + + Cycle 475 Pass 1 IDiag 3: + E= 89.1509439149304 Delta-E= 0.000000256351 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 475 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 6.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.290D-01 0.522D-02 0.951D-03-0.864D-02 0.639D-02 + Coeff-Com: -0.399D-03 0.582D-03 0.159D-02 0.281D-02 0.620D-01-0.521D-01 + Coeff-Com: -0.483D-01 0.427D-01-0.230D-01 0.212D-01 0.169D-02-0.746D-02 + Coeff-Com: -0.561D+00 0.156D+01 + Coeff: 0.236D-01-0.290D-01 0.522D-02 0.951D-03-0.864D-02 0.639D-02 + Coeff: -0.399D-03 0.582D-03 0.159D-02 0.281D-02 0.620D-01-0.521D-01 + Coeff: -0.483D-01 0.427D-01-0.230D-01 0.212D-01 0.169D-02-0.746D-02 + Coeff: -0.561D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.40D-08 MaxDP=4.40D-06 DE= 2.56D-07 OVMax= 5.26D-06 + + Cycle 476 Pass 1 IDiag 3: + E= 89.1509439100601 Delta-E= -0.000000004870 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 476 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 6.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-01-0.488D-01 0.111D-02-0.109D-02-0.875D-03-0.525D-02 + Coeff-Com: 0.711D-02-0.872D-04-0.122D-02-0.163D-02 0.614D-01-0.496D-01 + Coeff-Com: -0.327D-01 0.266D-01-0.174D-01 0.168D-01 0.449D-02-0.710D-02 + Coeff-Com: -0.314D+00 0.131D+01 + Coeff: 0.484D-01-0.488D-01 0.111D-02-0.109D-02-0.875D-03-0.525D-02 + Coeff: 0.711D-02-0.872D-04-0.122D-02-0.163D-02 0.614D-01-0.496D-01 + Coeff: -0.327D-01 0.266D-01-0.174D-01 0.168D-01 0.449D-02-0.710D-02 + Coeff: -0.314D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.22D-04 DE=-4.87D-09 OVMax= 1.05D-04 + + Cycle 477 Pass 1 IDiag 3: + E= 89.1509437562472 Delta-E= -0.000000153813 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 477 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 6.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-01-0.657D-01-0.152D-03 0.217D-02-0.110D-01 0.265D-02 + Coeff-Com: 0.744D-02-0.159D-02 0.114D-02 0.107D-02 0.646D-01-0.545D-01 + Coeff-Com: -0.388D-01 0.296D-01-0.173D-01 0.173D-01 0.492D-02-0.780D-02 + Coeff-Com: 0.255D+01-0.155D+01 + Coeff: 0.659D-01-0.657D-01-0.152D-03 0.217D-02-0.110D-01 0.265D-02 + Coeff: 0.744D-02-0.159D-02 0.114D-02 0.107D-02 0.646D-01-0.545D-01 + Coeff: -0.388D-01 0.296D-01-0.173D-01 0.173D-01 0.492D-02-0.780D-02 + Coeff: 0.255D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=1.93D-04 DE=-1.54D-07 OVMax= 1.69D-04 + + Cycle 478 Pass 1 IDiag 3: + E= 89.1509439998863 Delta-E= 0.000000243639 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 478 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 6.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-01-0.322D-01 0.474D-02 0.312D-03-0.882D-02 0.696D-02 + Coeff-Com: -0.210D-03 0.103D-02 0.184D-02 0.162D-02 0.611D-01-0.515D-01 + Coeff-Com: -0.446D-01 0.390D-01-0.219D-01 0.206D-01 0.191D-02-0.716D-02 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff: 0.273D-01-0.322D-01 0.474D-02 0.312D-03-0.882D-02 0.696D-02 + Coeff: -0.210D-03 0.103D-02 0.184D-02 0.162D-02 0.611D-01-0.515D-01 + Coeff: -0.446D-01 0.390D-01-0.219D-01 0.206D-01 0.191D-02-0.716D-02 + Coeff: -0.590D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.30D-08 MaxDP=4.58D-06 DE= 2.44D-07 OVMax= 6.13D-06 + + Cycle 479 Pass 1 IDiag 3: + E= 89.1509439944739 Delta-E= -0.000000005412 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 479 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 6.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.442D-01-0.450D-01 0.135D-02-0.670D-03-0.114D-02-0.538D-02 + Coeff-Com: 0.733D-02-0.167D-03-0.823D-03-0.185D-02 0.604D-01-0.481D-01 + Coeff-Com: -0.353D-01 0.292D-01-0.182D-01 0.170D-01 0.425D-02-0.682D-02 + Coeff-Com: -0.299D+00 0.130D+01 + Coeff: 0.442D-01-0.450D-01 0.135D-02-0.670D-03-0.114D-02-0.538D-02 + Coeff: 0.733D-02-0.167D-03-0.823D-03-0.185D-02 0.604D-01-0.481D-01 + Coeff: -0.353D-01 0.292D-01-0.182D-01 0.170D-01 0.425D-02-0.682D-02 + Coeff: -0.299D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.21D-04 DE=-5.41D-09 OVMax= 1.05D-04 + + Cycle 480 Pass 1 IDiag 3: + E= 89.1509438408411 Delta-E= -0.000000153633 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 480 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.87D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 6.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-01-0.595D-01-0.271D-03 0.243D-02-0.102D-01 0.133D-02 + Coeff-Com: 0.830D-02-0.191D-02 0.152D-02 0.205D-03 0.616D-01-0.496D-01 + Coeff-Com: -0.433D-01 0.343D-01-0.194D-01 0.179D-01 0.461D-02-0.752D-02 + Coeff-Com: 0.249D+01-0.149D+01 + Coeff: 0.594D-01-0.595D-01-0.271D-03 0.243D-02-0.102D-01 0.133D-02 + Coeff: 0.830D-02-0.191D-02 0.152D-02 0.205D-03 0.616D-01-0.496D-01 + Coeff: -0.433D-01 0.343D-01-0.194D-01 0.179D-01 0.461D-02-0.752D-02 + Coeff: 0.249D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.09D-06 MaxDP=1.84D-04 DE=-1.54D-07 OVMax= 1.61D-04 + + Cycle 481 Pass 1 IDiag 3: + E= 89.1509440732998 Delta-E= 0.000000232459 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 481 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 6.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-01-0.318D-01 0.454D-02 0.533D-04-0.835D-02 0.622D-02 + Coeff-Com: 0.719D-03 0.109D-02 0.189D-02 0.114D-02 0.614D-01-0.516D-01 + Coeff-Com: -0.439D-01 0.375D-01-0.211D-01 0.198D-01 0.240D-02-0.708D-02 + Coeff-Com: -0.638D+00 0.164D+01 + Coeff: 0.271D-01-0.318D-01 0.454D-02 0.533D-04-0.835D-02 0.622D-02 + Coeff: 0.719D-03 0.109D-02 0.189D-02 0.114D-02 0.614D-01-0.516D-01 + Coeff: -0.439D-01 0.375D-01-0.211D-01 0.198D-01 0.240D-02-0.708D-02 + Coeff: -0.638D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.64D-08 MaxDP=3.31D-06 DE= 2.32D-07 OVMax= 6.16D-06 + + Cycle 482 Pass 1 IDiag 3: + E= 89.1509440725758 Delta-E= -0.000000000724 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 482 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 5.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-01-0.453D-01 0.129D-02-0.106D-02-0.110D-02-0.529D-02 + Coeff-Com: 0.756D-02-0.255D-04-0.597D-03-0.239D-02 0.591D-01-0.469D-01 + Coeff-Com: -0.357D-01 0.305D-01-0.192D-01 0.171D-01 0.400D-02-0.636D-02 + Coeff-Com: -0.557D+00 0.156D+01 + Coeff: 0.447D-01-0.453D-01 0.129D-02-0.106D-02-0.110D-02-0.529D-02 + Coeff: 0.756D-02-0.255D-04-0.597D-03-0.239D-02 0.591D-01-0.469D-01 + Coeff: -0.357D-01 0.305D-01-0.192D-01 0.171D-01 0.400D-02-0.636D-02 + Coeff: -0.557D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.21D-04 DE=-7.24D-10 OVMax= 1.06D-04 + + Cycle 483 Pass 1 IDiag 3: + E= 89.1509439198244 Delta-E= -0.000000152751 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 483 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.86D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 5.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-01-0.549D-01 0.537D-03 0.131D-02-0.940D-02 0.182D-02 + Coeff-Com: 0.764D-02-0.126D-02 0.177D-02-0.406D-03 0.622D-01-0.505D-01 + Coeff-Com: -0.428D-01 0.347D-01-0.201D-01 0.182D-01 0.404D-02-0.691D-02 + Coeff-Com: 0.240D+01-0.140D+01 + Coeff: 0.542D-01-0.549D-01 0.537D-03 0.131D-02-0.940D-02 0.182D-02 + Coeff: 0.764D-02-0.126D-02 0.177D-02-0.406D-03 0.622D-01-0.505D-01 + Coeff: -0.428D-01 0.347D-01-0.201D-01 0.182D-01 0.404D-02-0.691D-02 + Coeff: 0.240D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=1.71D-04 DE=-1.53D-07 OVMax= 1.48D-04 + + Cycle 484 Pass 1 IDiag 3: + E= 89.1509441360386 Delta-E= 0.000000216214 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 484 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 6.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01-0.344D-01 0.405D-02-0.155D-03-0.830D-02 0.553D-02 + Coeff-Com: 0.203D-02 0.686D-03 0.209D-02 0.246D-03 0.602D-01-0.497D-01 + Coeff-Com: -0.452D-01 0.402D-01-0.231D-01 0.203D-01 0.203D-02-0.649D-02 + Coeff-Com: -0.677D+00 0.168D+01 + Coeff: 0.301D-01-0.344D-01 0.405D-02-0.155D-03-0.830D-02 0.553D-02 + Coeff: 0.203D-02 0.686D-03 0.209D-02 0.246D-03 0.602D-01-0.497D-01 + Coeff: -0.452D-01 0.402D-01-0.231D-01 0.203D-01 0.203D-02-0.649D-02 + Coeff: -0.677D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=3.14D-06 DE= 2.16D-07 OVMax= 5.73D-06 + + Cycle 485 Pass 1 IDiag 3: + E= 89.1509441322578 Delta-E= -0.000000003781 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 485 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-01-0.407D-01 0.190D-02-0.870D-03-0.169D-02-0.418D-02 + Coeff-Com: 0.657D-02 0.324D-03-0.172D-03-0.221D-02 0.592D-01-0.475D-01 + Coeff-Com: -0.352D-01 0.295D-01-0.185D-01 0.169D-01 0.400D-02-0.634D-02 + Coeff-Com: -0.323D+00 0.132D+01 + Coeff: 0.393D-01-0.407D-01 0.190D-02-0.870D-03-0.169D-02-0.418D-02 + Coeff: 0.657D-02 0.324D-03-0.172D-03-0.221D-02 0.592D-01-0.475D-01 + Coeff: -0.352D-01 0.295D-01-0.185D-01 0.169D-01 0.400D-02-0.634D-02 + Coeff: -0.323D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.21D-04 DE=-3.78D-09 OVMax= 1.04D-04 + + Cycle 486 Pass 1 IDiag 3: + E= 89.1509439788942 Delta-E= -0.000000153364 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 486 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-01-0.490D-01 0.993D-03 0.156D-02-0.932D-02 0.201D-02 + Coeff-Com: 0.693D-02-0.108D-02 0.235D-02-0.595D-03 0.606D-01-0.494D-01 + Coeff-Com: -0.409D-01 0.326D-01-0.191D-01 0.176D-01 0.417D-02-0.682D-02 + Coeff-Com: 0.238D+01-0.138D+01 + Coeff: 0.476D-01-0.490D-01 0.993D-03 0.156D-02-0.932D-02 0.201D-02 + Coeff: 0.693D-02-0.108D-02 0.235D-02-0.595D-03 0.606D-01-0.494D-01 + Coeff: -0.409D-01 0.326D-01-0.191D-01 0.176D-01 0.417D-02-0.682D-02 + Coeff: 0.238D+01-0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.70D-04 DE=-1.53D-07 OVMax= 1.48D-04 + + Cycle 487 Pass 1 IDiag 3: + E= 89.1509441942408 Delta-E= 0.000000215347 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 487 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 6.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.329D-01 0.365D-02-0.260D-03-0.792D-02 0.519D-02 + Coeff-Com: 0.221D-02 0.789D-03 0.257D-02-0.134D-03 0.580D-01-0.474D-01 + Coeff-Com: -0.453D-01 0.397D-01-0.226D-01 0.200D-01 0.213D-02-0.644D-02 + Coeff-Com: -0.691D+00 0.169D+01 + Coeff: 0.290D-01-0.329D-01 0.365D-02-0.260D-03-0.792D-02 0.519D-02 + Coeff: 0.221D-02 0.789D-03 0.257D-02-0.134D-03 0.580D-01-0.474D-01 + Coeff: -0.453D-01 0.397D-01-0.226D-01 0.200D-01 0.213D-02-0.644D-02 + Coeff: -0.691D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-08 MaxDP=4.14D-06 DE= 2.15D-07 OVMax= 7.36D-06 + + Cycle 488 Pass 1 IDiag 3: + E= 89.1509441931148 Delta-E= -0.000000001126 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 488 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.444D-01 0.165D-02-0.970D-03-0.113D-02-0.553D-02 + Coeff-Com: 0.765D-02 0.215D-03-0.546D-03-0.291D-02 0.587D-01-0.466D-01 + Coeff-Com: -0.334D-01 0.277D-01-0.179D-01 0.161D-01 0.436D-02-0.605D-02 + Coeff-Com: -0.935D+00 0.193D+01 + Coeff: 0.434D-01-0.444D-01 0.165D-02-0.970D-03-0.113D-02-0.553D-02 + Coeff: 0.765D-02 0.215D-03-0.546D-03-0.291D-02 0.587D-01-0.466D-01 + Coeff: -0.334D-01 0.277D-01-0.179D-01 0.161D-01 0.436D-02-0.605D-02 + Coeff: -0.935D+00 0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=1.21D-04 DE=-1.13D-09 OVMax= 1.13D-04 + + Cycle 489 Pass 1 IDiag 3: + E= 89.1509440397303 Delta-E= -0.000000153384 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 489 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D-01-0.532D-01 0.576D-03 0.166D-02-0.896D-02 0.107D-02 + Coeff-Com: 0.768D-02-0.100D-02 0.189D-02-0.108D-02 0.609D-01-0.496D-01 + Coeff-Com: -0.397D-01 0.322D-01-0.198D-01 0.178D-01 0.417D-02-0.646D-02 + Coeff-Com: 0.222D+01-0.122D+01 + Coeff: 0.522D-01-0.532D-01 0.576D-03 0.166D-02-0.896D-02 0.107D-02 + Coeff: 0.768D-02-0.100D-02 0.189D-02-0.108D-02 0.609D-01-0.496D-01 + Coeff: -0.397D-01 0.322D-01-0.198D-01 0.178D-01 0.417D-02-0.646D-02 + Coeff: 0.222D+01-0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.50D-04 DE=-1.53D-07 OVMax= 1.28D-04 + + Cycle 490 Pass 1 IDiag 3: + E= 89.1509442294855 Delta-E= 0.000000189755 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 490 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-01-0.342D-01 0.340D-02 0.319D-03-0.770D-02 0.341D-02 + Coeff-Com: 0.390D-02 0.339D-03 0.233D-02-0.948D-03 0.595D-01-0.487D-01 + Coeff-Com: -0.427D-01 0.375D-01-0.224D-01 0.194D-01 0.269D-02-0.616D-02 + Coeff-Com: -0.756D+00 0.176D+01 + Coeff: 0.304D-01-0.342D-01 0.340D-02 0.319D-03-0.770D-02 0.341D-02 + Coeff: 0.390D-02 0.339D-03 0.233D-02-0.948D-03 0.595D-01-0.487D-01 + Coeff: -0.427D-01 0.375D-01-0.224D-01 0.194D-01 0.269D-02-0.616D-02 + Coeff: -0.756D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.59D-08 MaxDP=5.73D-06 DE= 1.90D-07 OVMax= 5.72D-06 + + Cycle 491 Pass 1 IDiag 3: + E= 89.1509442217766 Delta-E= -0.000000007709 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 491 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D-01-0.310D-01 0.373D-02-0.128D-02-0.295D-02-0.607D-03 + Coeff-Com: 0.388D-02 0.106D-02 0.729D-03-0.181D-02 0.582D-01-0.469D-01 + Coeff-Com: -0.391D-01 0.347D-01-0.210D-01 0.185D-01 0.281D-02-0.609D-02 + Coeff-Com: 0.974D+00 0.259D-01 + Coeff: 0.276D-01-0.310D-01 0.373D-02-0.128D-02-0.295D-02-0.607D-03 + Coeff: 0.388D-02 0.106D-02 0.729D-03-0.181D-02 0.582D-01-0.469D-01 + Coeff: -0.391D-01 0.347D-01-0.210D-01 0.185D-01 0.281D-02-0.609D-02 + Coeff: 0.974D+00 0.259D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=1.14D-04 DE=-7.71D-09 OVMax= 9.78D-05 + + Cycle 492 Pass 1 IDiag 3: + E= 89.1509440779864 Delta-E= -0.000000143790 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 492 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.341D-01 0.297D-02 0.613D-03-0.766D-02 0.280D-02 + Coeff-Com: 0.425D-02 0.483D-03 0.217D-02-0.875D-03 0.600D-01-0.495D-01 + Coeff-Com: -0.401D-01 0.338D-01-0.206D-01 0.185D-01 0.317D-02-0.629D-02 + Coeff-Com: 0.237D+01-0.137D+01 + Coeff: 0.306D-01-0.341D-01 0.297D-02 0.613D-03-0.766D-02 0.280D-02 + Coeff: 0.425D-02 0.483D-03 0.217D-02-0.875D-03 0.600D-01-0.495D-01 + Coeff: -0.401D-01 0.338D-01-0.206D-01 0.185D-01 0.317D-02-0.629D-02 + Coeff: 0.237D+01-0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=1.52D-04 DE=-1.44D-07 OVMax= 1.31D-04 + + Cycle 493 Pass 1 IDiag 3: + E= 89.1509442679080 Delta-E= 0.000000189922 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 493 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 5.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D-01-0.323D-01 0.263D-02 0.520D-04-0.603D-02 0.243D-02 + Coeff-Com: 0.330D-02 0.706D-03 0.172D-02-0.650D-04 0.568D-01-0.463D-01 + Coeff-Com: -0.422D-01 0.366D-01-0.217D-01 0.193D-01 0.272D-02-0.653D-02 + Coeff-Com: -0.818D+00 0.182D+01 + Coeff: 0.291D-01-0.323D-01 0.263D-02 0.520D-04-0.603D-02 0.243D-02 + Coeff: 0.330D-02 0.706D-03 0.172D-02-0.650D-04 0.568D-01-0.463D-01 + Coeff: -0.422D-01 0.366D-01-0.217D-01 0.193D-01 0.272D-02-0.653D-02 + Coeff: -0.818D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.34D-08 MaxDP=6.18D-06 DE= 1.90D-07 OVMax= 6.70D-06 + + Cycle 494 Pass 1 IDiag 3: + E= 89.1509442735596 Delta-E= 0.000000005652 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 494 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01-0.417D-01 0.272D-02-0.241D-02-0.186D-03-0.456D-02 + Coeff-Com: 0.632D-02 0.913D-03 0.160D-03-0.401D-02 0.583D-01-0.460D-01 + Coeff-Com: -0.353D-01 0.309D-01-0.194D-01 0.166D-01 0.339D-02-0.531D-02 + Coeff-Com: -0.189D+01 0.289D+01 + Coeff: 0.400D-01-0.417D-01 0.272D-02-0.241D-02-0.186D-03-0.456D-02 + Coeff: 0.632D-02 0.913D-03 0.160D-03-0.401D-02 0.583D-01-0.460D-01 + Coeff: -0.353D-01 0.309D-01-0.194D-01 0.166D-01 0.339D-02-0.531D-02 + Coeff: -0.189D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.08D-04 DE= 5.65D-09 OVMax= 1.20D-04 + + Cycle 495 Pass 1 IDiag 3: + E= 89.1509441318822 Delta-E= -0.000000141677 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 495 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.492D-01-0.507D-01 0.165D-02-0.106D-03-0.804D-02 0.248D-02 + Coeff-Com: 0.601D-02-0.699D-04 0.169D-02-0.206D-02 0.601D-01-0.485D-01 + Coeff-Com: -0.389D-01 0.324D-01-0.201D-01 0.175D-01 0.367D-02-0.575D-02 + Coeff-Com: 0.209D+01-0.109D+01 + Coeff: 0.492D-01-0.507D-01 0.165D-02-0.106D-03-0.804D-02 0.248D-02 + Coeff: 0.601D-02-0.699D-04 0.169D-02-0.206D-02 0.601D-01-0.485D-01 + Coeff: -0.389D-01 0.324D-01-0.201D-01 0.175D-01 0.367D-02-0.575D-02 + Coeff: 0.209D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.07D-04 DE=-1.42D-07 OVMax= 1.30D-04 + + Cycle 496 Pass 1 IDiag 1: + E= 89.1509442758843 Delta-E= 0.000000144002 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 496 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.285D-01-0.327D-01 0.416D-02-0.970D-03-0.688D-02 0.288D-02 + Coeff-Com: 0.440D-02 0.110D-02 0.151D-02-0.264D-02 0.631D-01-0.523D-01 + Coeff-Com: -0.358D-01 0.303D-01-0.197D-01 0.181D-01 0.275D-02-0.543D-02 + Coeff-Com: -0.762D+00 0.176D+01 + Coeff: 0.285D-01-0.327D-01 0.416D-02-0.970D-03-0.688D-02 0.288D-02 + Coeff: 0.440D-02 0.110D-02 0.151D-02-0.264D-02 0.631D-01-0.523D-01 + Coeff: -0.358D-01 0.303D-01-0.197D-01 0.181D-01 0.275D-02-0.543D-02 + Coeff: -0.762D+00 0.176D+01 + RMSDP=3.86D-07 MaxDP=3.84D-05 DE= 1.44D-07 OVMax= 1.30D-04 + + Cycle 497 Pass 1 IDiag 3: + E= 89.1509442326224 Delta-E= -0.000000043262 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 497 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 20 BigCof= 12.16 CofMax= 10.00 Det=-1.12D-11 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 12.17 CofMax= 10.00 Det=-1.12D-11 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 12.14 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 12.17 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 12.16 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 12.15 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 12.13 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.13 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.97 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.88 CofMax= 10.00 Det=-1.15D-11 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 11.86 CofMax= 10.00 Det=-1.16D-11 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.84 CofMax= 10.00 Det=-1.16D-11 + Coeff-Com: 0.118D+02-0.108D+02 + Coeff: 0.118D+02-0.108D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=3.38D-04 DE=-4.33D-08 OVMax= 3.02D-04 + + Cycle 498 Pass 1 IDiag 3: + E= 89.1509445960892 Delta-E= 0.000000363467 Rises=F Damp=F + DIIS: error= 1.79D-05 at cycle 498 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 3 ErrMin= 1.79D-05 + ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D+01-0.853D+01 0.616D+00 + Coeff: 0.891D+01-0.853D+01 0.616D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.73D-07 MaxDP=9.71D-05 DE= 3.63D-07 OVMax= 8.63D-05 + + Cycle 499 Pass 1 IDiag 3: + E= 89.1509446927330 Delta-E= 0.000000096644 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 499 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 4 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 5.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+01-0.397D+01-0.310D+00 0.352D+01 + Coeff: 0.177D+01-0.397D+01-0.310D+00 0.352D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.40D-06 MaxDP=9.47D-04 DE= 9.66D-08 OVMax= 8.49D-04 + + Cycle 500 Pass 1 IDiag 3: + E= 89.1509456330195 Delta-E= 0.000000940287 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 500 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 5 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 5.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+01-0.390D+01-0.388D+00 0.347D+01 0.341D-01 + Coeff: 0.178D+01-0.390D+01-0.388D+00 0.347D+01 0.341D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.66D-07 MaxDP=1.06D-05 DE= 9.40D-07 OVMax= 1.33D-05 + + Cycle 501 Pass 1 IDiag 3: + E= 89.1509456231279 Delta-E= -0.000000009892 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 501 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 5.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D+01-0.399D+01 0.676D+00-0.599D+00-0.256D+00 0.249D+01 + Coeff: 0.267D+01-0.399D+01 0.676D+00-0.599D+00-0.256D+00 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.67D-03 DE=-9.89D-09 OVMax= 1.51D-03 + + Cycle 502 Pass 1 IDiag 3: + E= 89.1509470992687 Delta-E= 0.000001476141 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 502 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 5.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D+01-0.388D+01 0.874D+00-0.851D+00 0.138D-01 0.270D+01 + Coeff-Com: -0.192D+00 + Coeff: 0.234D+01-0.388D+01 0.874D+00-0.851D+00 0.138D-01 0.270D+01 + Coeff: -0.192D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.68D-07 MaxDP=2.16D-05 DE= 1.48D-06 OVMax= 2.15D-05 + + Cycle 503 Pass 1 IDiag 3: + E= 89.1509470885667 Delta-E= -0.000000010702 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 503 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 5.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.358D+01 0.935D+00-0.114D+01-0.413D-01 0.348D+01 + Coeff-Com: -0.167D+00-0.313D+00 + Coeff: 0.183D+01-0.358D+01 0.935D+00-0.114D+01-0.413D-01 0.348D+01 + Coeff: -0.167D+00-0.313D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.77D-05 DE=-1.07D-08 OVMax= 2.08D-05 + + Cycle 504 Pass 1 IDiag 3: + E= 89.1509470824858 Delta-E= -0.000000006081 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 504 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 4.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D+01-0.384D+01 0.866D+00-0.119D+01-0.333D-01 0.346D+01 + Coeff-Com: -0.152D+00-0.126D+01 0.957D+00 + Coeff: 0.219D+01-0.384D+01 0.866D+00-0.119D+01-0.333D-01 0.346D+01 + Coeff: -0.152D+00-0.126D+01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.35D-05 DE=-6.08D-09 OVMax= 1.89D-05 + + Cycle 505 Pass 1 IDiag 3: + E= 89.1509470977371 Delta-E= 0.000000015251 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 505 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 4.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D+01-0.438D+01 0.634D+00-0.742D+00-0.195D-01 0.199D+01 + Coeff-Com: -0.155D+00-0.712D+00-0.457D+01 0.564D+01 + Coeff: 0.332D+01-0.438D+01 0.634D+00-0.742D+00-0.195D-01 0.199D+01 + Coeff: -0.155D+00-0.712D+00-0.457D+01 0.564D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.45D-06 MaxDP=2.46D-04 DE= 1.53D-08 OVMax= 2.21D-04 + + Cycle 506 Pass 1 IDiag 3: + E= 89.1509473066681 Delta-E= 0.000000208931 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 506 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 4.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D+01-0.299D+01-0.163D-01 0.721D-01-0.486D+00 0.105D+01 + Coeff-Com: -0.255D+00-0.612D+00-0.979D+00-0.123D+01 0.386D+01 + Coeff: 0.259D+01-0.299D+01-0.163D-01 0.721D-01-0.486D+00 0.105D+01 + Coeff: -0.255D+00-0.612D+00-0.979D+00-0.123D+01 0.386D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.62D-06 MaxDP=8.54D-04 DE= 2.09D-07 OVMax= 7.73D-04 + + Cycle 507 Pass 1 IDiag 3: + E= 89.1509479740134 Delta-E= 0.000000667345 Rises=F Damp=F + DIIS: error= 1.77D-05 at cycle 507 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D+01-0.285D+01 0.716D-01-0.587D-01-0.498D+00 0.111D+01 + Coeff-Com: -0.262D+00-0.446D+00-0.106D+01-0.855D+00 0.318D+01 0.206D+00 + Coeff: 0.246D+01-0.285D+01 0.716D-01-0.587D-01-0.498D+00 0.111D+01 + Coeff: -0.262D+00-0.446D+00-0.106D+01-0.855D+00 0.318D+01 0.206D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=3.83D-05 DE= 6.67D-07 OVMax= 3.71D-05 + + Cycle 508 Pass 1 IDiag 3: + E= 89.1509479894476 Delta-E= 0.000000015434 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 508 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.249D+01 0.383D+00-0.121D+00-0.217D+00 0.953D+00 + Coeff-Com: -0.113D+00 0.518D+00-0.165D+01-0.273D+00 0.127D+01-0.611D-01 + Coeff-Com: 0.968D+00 + Coeff: 0.183D+01-0.249D+01 0.383D+00-0.121D+00-0.217D+00 0.953D+00 + Coeff: -0.113D+00 0.518D+00-0.165D+01-0.273D+00 0.127D+01-0.611D-01 + Coeff: 0.968D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.72D-04 DE= 1.54D-08 OVMax= 2.46D-04 + + Cycle 509 Pass 1 IDiag 3: + E= 89.1509481580624 Delta-E= 0.000000168615 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 509 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 4.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+01-0.173D+01 0.509D+00-0.345D+00-0.144D-01 0.823D+00 + Coeff-Com: 0.154D+00 0.579D+00-0.183D+01-0.418D+00 0.308D+00 0.359D-01 + Coeff-Com: 0.392D+01-0.210D+01 + Coeff: 0.110D+01-0.173D+01 0.509D+00-0.345D+00-0.144D-01 0.823D+00 + Coeff: 0.154D+00 0.579D+00-0.183D+01-0.418D+00 0.308D+00 0.359D-01 + Coeff: 0.392D+01-0.210D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=2.40D-04 DE= 1.69D-07 OVMax= 2.23D-04 + + Cycle 510 Pass 1 IDiag 3: + E= 89.1509483682885 Delta-E= 0.000000210226 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 510 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 4.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.814D+00-0.112D+01 0.575D+00-0.106D+01-0.119D+00 0.138D+01 + Coeff-Com: 0.132D+00 0.913D+00-0.217D+01-0.307D+00 0.470D+00-0.647D-01 + Coeff-Com: 0.248D+01-0.184D+01 0.908D+00 + Coeff: 0.814D+00-0.112D+01 0.575D+00-0.106D+01-0.119D+00 0.138D+01 + Coeff: 0.132D+00 0.913D+00-0.217D+01-0.307D+00 0.470D+00-0.647D-01 + Coeff: 0.248D+01-0.184D+01 0.908D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.19D-04 DE= 2.10D-07 OVMax= 1.10D-04 + + Cycle 511 Pass 1 IDiag 3: + E= 89.1509484538865 Delta-E= 0.000000085598 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 511 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 4.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D+00 0.669D+00 0.938D+00-0.305D+01-0.385D+00 0.348D+01 + Coeff-Com: -0.614D-01 0.135D+01-0.240D+01-0.974D-01 0.763D+00-0.187D-01 + Coeff-Com: -0.213D+01-0.917D+00 0.350D+00 0.310D+01 + Coeff: -0.598D+00 0.669D+00 0.938D+00-0.305D+01-0.385D+00 0.348D+01 + Coeff: -0.614D-01 0.135D+01-0.240D+01-0.974D-01 0.763D+00-0.187D-01 + Coeff: -0.213D+01-0.917D+00 0.350D+00 0.310D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.19D-06 MaxDP=7.05D-04 DE= 8.56D-08 OVMax= 6.49D-04 + + Cycle 512 Pass 1 IDiag 3: + E= 89.1509489516638 Delta-E= 0.000000497777 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 512 NSaved= 17. + NSaved=17 IEnMin= 2 EnMin= 89.1509442326224 IErMin=17 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00-0.621D+00 0.703D+00-0.273D+01-0.295D+00 0.378D+01 + Coeff-Com: -0.829D-01 0.368D+00-0.179D+01 0.989D+00-0.495D+00-0.334D+00 + Coeff-Com: -0.544D+00-0.822D+00 0.119D+00 0.125D+01 0.110D+01 + Coeff: 0.395D+00-0.621D+00 0.703D+00-0.273D+01-0.295D+00 0.378D+01 + Coeff: -0.829D-01 0.368D+00-0.179D+01 0.989D+00-0.495D+00-0.334D+00 + Coeff: -0.544D+00-0.822D+00 0.119D+00 0.125D+01 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=4.16D-04 DE= 4.98D-07 OVMax= 3.82D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UPM6D3) = 89.1509489517 A.U. after 513 cycles + NFock=512 Conv=0.43D-05 -V/T= 1.1201 + = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 + = 0.00000000000 + KE=-7.423628436538D+02 PE=-1.134284250934D+04 EE= 5.918664066051D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7556, after 0.7500 + Leave Link 502 at Tue May 4 23:05:41 2021, MaxMem= 100000000 cpu: 68.7 elap: 36.0 + (Enter /home/App/g16.b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (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) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (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) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -2.00141 -1.79619 -1.36326 -1.18620 -1.18617 + Alpha occ. eigenvalues -- -1.16519 -1.16243 -1.15967 -1.15734 -1.15349 + Alpha occ. eigenvalues -- -1.15188 -1.14090 -1.13460 -1.13224 -1.09839 + Alpha occ. eigenvalues -- -1.07961 -1.07079 -1.05851 -1.05398 -1.05326 + Alpha occ. eigenvalues -- -1.04894 -1.04521 -1.04308 -1.03928 -1.02305 + Alpha occ. eigenvalues -- -1.01813 -1.01381 -1.00750 -0.99497 -0.98789 + Alpha occ. eigenvalues -- -0.98366 -0.98087 -0.97901 -0.97366 -0.97339 + Alpha occ. eigenvalues -- -0.96717 -0.95783 -0.94422 -0.91408 -0.88761 + Alpha occ. eigenvalues -- -0.88696 -0.88404 -0.87645 -0.87350 -0.86961 + Alpha occ. eigenvalues -- -0.86676 -0.86443 -0.86324 -0.86092 -0.85383 + Alpha occ. eigenvalues -- -0.85109 -0.84807 -0.83576 -0.83475 -0.83421 + Alpha occ. eigenvalues -- -0.83155 -0.82638 -0.82505 -0.82346 -0.82017 + Alpha occ. eigenvalues -- -0.81903 -0.80708 -0.77891 -0.76956 -0.75886 + Alpha occ. eigenvalues -- -0.67904 -0.67088 -0.66386 -0.65865 -0.65607 + Alpha occ. eigenvalues -- -0.64765 -0.64659 -0.64530 -0.64293 -0.64106 + Alpha occ. eigenvalues -- -0.63948 -0.63605 -0.63461 -0.63448 -0.63381 + Alpha occ. eigenvalues -- -0.63189 -0.63085 -0.62819 -0.62218 -0.60951 + 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42 O -0.416759 -0.000001 + 43 O -0.474896 0.000002 + 44 O -0.470550 0.000034 + 45 O -0.455871 -0.000003 + 46 O -0.432646 0.000000 + 47 O -0.476831 0.002377 + 48 O -0.456702 0.000055 + 49 O -0.421239 0.000009 + 50 O -0.453160 -0.000008 + 51 O -0.431606 -0.000001 + 52 O -0.439943 -0.000000 + 53 O -0.440351 0.000152 + 54 O -0.409378 0.001543 + 55 O 0.388287 0.009376 + 121 S -0.303609 -0.002718 + 122 S 0.386136 0.001134 + 123 S 0.173144 0.006375 + 124 S -0.545290 -0.014934 + 125 S 1.182705 0.009207 + 126 S -1.280860 0.001833 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1689 Y= -7.4683 Z= -4.0463 Tot= 8.4957 + N-N= 6.255692235893D+03 E-N=-1.134284281436D+04 KE=-7.423628436538D+02 + Leave Link 601 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.3 elap: 0.2 + (Enter /home/App/g16.b01/g16/l9999.exe) + 1\1\GINC-NODE10\SP\UPM6D3\ZDO\C33H65O22S6(2)\***\04-May-2021\0\\# + pm6d3 geom=printinputorient scf(maxcyc=512)\\DPGEN\\0,2\C,0,13.1706,3. + 01189,5.15517\C,0,12.1136,3.0273,4.22454\C,0,11.3361,0.868697,6.25557\ + C,0,9.68892,-3.3058,12.333\C,0,10.9218,-2.3965,12.2848\C,0,9.58198,-1. + 9103,10.48\C,0,14.114,-0.7611,2.49876\C,0,13.8768,0.251166,1.34225\C,0 + ,11.8534,-0.4935,2.15993\C,0,9.64847,-1.7819,6.03896\C,0,9.72969,-2.86 + 78,4.96417\C,0,11.8346,-2.363,5.77447\C,0,16.5682,-0.0266,6.57782\C,0, + 15.55,-0.294,5.52538\C,0,17.6256,-0.2623,4.56216\C,0,14.2847,6.28352,8 + .52646\C,0,13.2725,5.89274,7.46009\C,0,13.2794,4.31501,9.13597\C,0,17. + 462,3.61043,5.24534\C,0,16.2509,4.28143,5.80315\C,0,18.1151,5.60261,6. + 24353\C,0,8.5876,2.99169,10.8043\C,0,8.38701,1.67361,10.0028\C,0,8.017 + 41,1.26163,12.2601\C,0,11.6372,4.71952,12.4723\C,0,12.3823,4.31935,13. + 7299\C,0,11.6792,2.45129,12.7497\C,0,16.5201,0.985962,10.517\C,0,17.95 + 58,0.537701,10.6617\C,0,17.867,2.54657,9.62098\C,0,13.3164,0.85258,8.4 + 645\C,0,13.6755,-0.6698,8.48476\C,0,12.9745,0.018091,10.4885\O,0,11.41 + 71,1.27852,6.72062\O,0,10.7228,-1.4418,11.157\O,0,9.10458,-3.1808,10.9 + 814\O,0,12.4647,0.131432,0.962589\O,0,12.8136,-1.4637,2.66744\O,0,11.1 + 77,-3.1071,4.71208\O,0,10.922,-1.6508,6.58252\O,0,16.2038,-0.2387,4.24 + 33\O,0,17.7924,0.287349,5.83378\O,0,12.9427,4.5029,7.77742\O,0,14.2824 + ,5.26973,9.54566\O,0,16.7326,5.36721,6.67858\O,0,18.6542,4.3673,5.7148 + 1\O,0,7.90323,0.654479,10.9595\O,0,8.16849,2.70673,12.1674\O,0,11.8283 + ,3.03498,14.0524\O,0,11.1479,3.50574,11.9023\O,0,18.787,1.62454,10.199 + 9\O,0,16.4737,2.20983,9.75965\O,0,13.9061,-0.9101,9.89221\O,0,12.739,1 + .20821,9.72889\O,0,8.61548,3.79905,6.42657\H,0,14.2585,2.88438,4.99016 + \H,0,12.831,2.53269,5.99389\H,0,11.8264,2.23742,3.38546\H,0,11.2826,3. + 50593,4.71391\H,0,9.05343,-2.9457,13.1756\H,0,9.8154,-4.381,12.4923\H, + 0,11.9192,-2.9427,12.14\H,0,11.1569,-1.8015,13.2076\H,0,9.82813,-2.138 + 9,9.39287\H,0,8.81331,-1.1001,10.4681\H,0,14.4228,-0.226,3.39066\H,0,1 + 4.8342,-1.5998,2.45639\H,0,14.4402,0.042287,0.391728\H,0,13.9868,1.325 + 71,1.63799\H,0,10.9649,-0.9654,1.73054\H,0,11.4537,0.3006,2.83737\H,0, + 8.80766,-2.0239,6.83175\H,0,9.36638,-0.7722,5.77307\H,0,9.27699,-2.664 + 3,4.01132\H,0,9.3661,-3.852,5.27825\H,0,12.4689,-1.6575,5.18696\H,0,12 + .4277,-2.9451,6.51559\H,0,16.7299,-0.8742,7.27785\H,0,16.3389,0.860955 + ,7.18233\H,0,14.7264,0.438859,5.40664\H,0,15.1463,-1.3653,5.57071\H,0, + 18.1241,0.43008,3.76596\H,0,18.0108,-1.2924,4.37098\H,0,13.9532,7.2038 + 2,9.03934\H,0,15.3563,6.39122,8.23216\H,0,13.553,5.79085,6.38027\H,0,1 + 2.3224,6.49729,7.51849\H,0,13.8207,3.3596,9.20544\H,0,12.5181,4.45373, + 9.90246\H,0,17.3606,3.548,4.13228\H,0,17.6644,2.56261,5.56518\H,0,15.6 + 485,3.63105,6.46619\H,0,15.6048,4.75324,4.98569\H,0,18.6863,5.88726,7. + 15401\H,0,18.2164,6.42071,5.52829\H,0,8.0135,3.84232,10.3314\H,0,9.671 + 27,3.28342,10.7809\H,0,9.26289,1.36657,9.38232\H,0,7.59592,1.61073,9.1 + 8337\H,0,8.89719,0.832119,12.8556\H,0,7.11417,1.08472,12.943\H,0,12.25 + 38,5.20057,11.6805\H,0,10.7463,5.38229,12.6936\H,0,12.1707,4.90012,14. + 6843\H,0,13.4605,4.30384,13.6366\H,0,10.9777,1.6331,12.8232\H,0,12.585 + 5,2.06161,12.3489\H,0,16.0673,1.17338,11.5057\H,0,15.9037,0.152602,10. + 0384\H,0,18.2242,-0.3868,10.1041\H,0,18.2968,0.2057,11.6346\H,0,18.061 + 2,2.66764,8.49299\H,0,18.0218,3.5596,10.1526\H,0,12.5744,1.00365,7.677 + 96\H,0,14.0936,1.60043,8.15254\H,0,14.6194,-1.0039,8.03616\H,0,12.8785 + ,-1.3001,8.06617\H,0,13.4209,0.298069,11.4482\H,0,12.006,-0.4992,10.79 + 08\H,0,10.5108,1.83729,9.20021\S,0,2.25875,6.06581,6.15355\S,0,4.14063 + ,6.17315,5.97153\S,0,4.95999,4.25573,6.26858\S,0,6.86805,4.05188,6.875 + 05\S,0,8.7219,3.2999,6.45078\S,0,8.75562,2.3685,7.58734\\Version=ES64L + -G16RevB.01\State=2-A\HF=89.150949\S2=0.755632\S2-1=0.\S2A=0.750024\RM + SD=4.348e-06\Dipole=-0.0573397,1.4733242,-2.9996743\PG=C01 [X(C33H65O2 + 2S6)]\\@ + + + A FOOL CAN ASK MORE QUESTIONS THAN + A WISE MAN CAN ANSWER. + Job cpu time: 0 days 0 hours 1 minutes 10.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 37.1 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 2 + Normal termination of Gaussian 16 at Tue May 4 23:05:42 2021. + Initial command: + /home/App/g16.b01/g16/l1.exe "/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/Gau-23732.inp" -scrdir="/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/" + Entering Link 1 = /home/App/g16.b01/g16/l1.exe PID= 23747. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + 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 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 4-May-2021 + ****************************************** + %chk=83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk + %nproc=2 + Will use up to 2 processors via shared memory. + ---------------------------------------------------------------------- + #pm6d3 force geom=printinputorient scf(maxcyc=512) geom=chk guess=read + ---------------------------------------------------------------------- + 1/10=7,29=2,30=1,38=1/1,3; + 2/9=2000,12=2,40=1/2; + 3/5=2,14=-4,25=1,41=3900000,71=1,116=-2,124=31/1,2,3; + 4/5=1,35=1/1; + 5/5=2,7=512,35=1,38=6/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,30=1/3; + 99//99; + Leave Link 1 at Tue May 4 23:05:42 2021, MaxMem= 0 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l101.exe) + ----- + DPGEN + ----- + Structure from the checkpoint file: "83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk" + Charge = 0 Multiplicity = 2 + Z-Matrix found in chk file. + C,0,13.1706,3.01189,5.15517 + C,0,12.1136,3.0273,4.22454 + C,0,11.3361,0.868697,6.25557 + C,0,9.68892,-3.3058,12.333 + C,0,10.9218,-2.3965,12.2848 + C,0,9.58198,-1.9103,10.48 + C,0,14.114,-0.7611,2.49876 + C,0,13.8768,0.251166,1.34225 + C,0,11.8534,-0.4935,2.15993 + C,0,9.64847,-1.7819,6.03896 + C,0,9.72969,-2.8678,4.96417 + C,0,11.8346,-2.363,5.77447 + C,0,16.5682,-0.0266,6.57782 + C,0,15.55,-0.294,5.52538 + C,0,17.6256,-0.2623,4.56216 + C,0,14.2847,6.28352,8.52646 + C,0,13.2725,5.89274,7.46009 + C,0,13.2794,4.31501,9.13597 + C,0,17.462,3.61043,5.24534 + C,0,16.2509,4.28143,5.80315 + C,0,18.1151,5.60261,6.24353 + C,0,8.5876,2.99169,10.8043 + C,0,8.38701,1.67361,10.0028 + C,0,8.01741,1.26163,12.2601 + C,0,11.6372,4.71952,12.4723 + C,0,12.3823,4.31935,13.7299 + C,0,11.6792,2.45129,12.7497 + C,0,16.5201,0.985962,10.517 + C,0,17.9558,0.537701,10.6617 + C,0,17.867,2.54657,9.62098 + C,0,13.3164,0.85258,8.4645 + C,0,13.6755,-0.6698,8.48476 + C,0,12.9745,0.018091,10.4885 + O,0,11.4171,1.27852,6.72062 + O,0,10.7228,-1.4418,11.157 + O,0,9.10458,-3.1808,10.9814 + O,0,12.4647,0.131432,0.962589 + O,0,12.8136,-1.4637,2.66744 + O,0,11.177,-3.1071,4.71208 + O,0,10.922,-1.6508,6.58252 + O,0,16.2038,-0.2387,4.2433 + O,0,17.7924,0.287349,5.83378 + O,0,12.9427,4.5029,7.77742 + O,0,14.2824,5.26973,9.54566 + O,0,16.7326,5.36721,6.67858 + O,0,18.6542,4.3673,5.71481 + O,0,7.90323,0.654479,10.9595 + O,0,8.16849,2.70673,12.1674 + O,0,11.8283,3.03498,14.0524 + O,0,11.1479,3.50574,11.9023 + O,0,18.787,1.62454,10.1999 + O,0,16.4737,2.20983,9.75965 + O,0,13.9061,-0.9101,9.89221 + O,0,12.739,1.20821,9.72889 + O,0,8.61548,3.79905,6.42657 + H,0,14.2585,2.88438,4.99016 + H,0,12.831,2.53269,5.99389 + H,0,11.8264,2.23742,3.38546 + H,0,11.2826,3.50593,4.71391 + H,0,9.05343,-2.9457,13.1756 + H,0,9.8154,-4.381,12.4923 + H,0,11.9192,-2.9427,12.14 + H,0,11.1569,-1.8015,13.2076 + H,0,9.82813,-2.1389,9.39287 + H,0,8.81331,-1.1001,10.4681 + H,0,14.4228,-0.226,3.39066 + H,0,14.8342,-1.5998,2.45639 + H,0,14.4402,0.042287,0.391728 + H,0,13.9868,1.32571,1.63799 + H,0,10.9649,-0.9654,1.73054 + H,0,11.4537,0.3006,2.83737 + H,0,8.80766,-2.0239,6.83175 + H,0,9.36638,-0.7722,5.77307 + H,0,9.27699,-2.6643,4.01132 + H,0,9.3661,-3.852,5.27825 + H,0,12.4689,-1.6575,5.18696 + H,0,12.4277,-2.9451,6.51559 + H,0,16.7299,-0.8742,7.27785 + H,0,16.3389,0.860955,7.18233 + H,0,14.7264,0.438859,5.40664 + H,0,15.1463,-1.3653,5.57071 + H,0,18.1241,0.43008,3.76596 + H,0,18.0108,-1.2924,4.37098 + H,0,13.9532,7.20382,9.03934 + H,0,15.3563,6.39122,8.23216 + H,0,13.553,5.79085,6.38027 + H,0,12.3224,6.49729,7.51849 + H,0,13.8207,3.3596,9.20544 + H,0,12.5181,4.45373,9.90246 + H,0,17.3606,3.548,4.13228 + H,0,17.6644,2.56261,5.56518 + H,0,15.6485,3.63105,6.46619 + H,0,15.6048,4.75324,4.98569 + H,0,18.6863,5.88726,7.15401 + H,0,18.2164,6.42071,5.52829 + H,0,8.0135,3.84232,10.3314 + H,0,9.67127,3.28342,10.7809 + H,0,9.26289,1.36657,9.38232 + H,0,7.59592,1.61073,9.18337 + H,0,8.89719,0.832119,12.8556 + H,0,7.11417,1.08472,12.943 + H,0,12.2538,5.20057,11.6805 + H,0,10.7463,5.38229,12.6936 + H,0,12.1707,4.90012,14.6843 + H,0,13.4605,4.30384,13.6366 + H,0,10.9777,1.6331,12.8232 + H,0,12.5855,2.06161,12.3489 + H,0,16.0673,1.17338,11.5057 + H,0,15.9037,0.152602,10.0384 + H,0,18.2242,-0.3868,10.1041 + H,0,18.2968,0.2057,11.6346 + H,0,18.0612,2.66764,8.49299 + H,0,18.0218,3.5596,10.1526 + H,0,12.5744,1.00365,7.67796 + H,0,14.0936,1.60043,8.15254 + H,0,14.6194,-1.0039,8.03616 + H,0,12.8785,-1.3001,8.06617 + H,0,13.4209,0.298069,11.4482 + H,0,12.006,-0.4992,10.7908 + H,0,10.5108,1.83729,9.20021 + S,0,2.25875,6.06581,6.15355 + S,0,4.14063,6.17315,5.97153 + S,0,4.95999,4.25573,6.26858 + S,0,6.86805,4.05188,6.87505 + S,0,8.7219,3.2999,6.45078 + S,0,8.75562,2.3685,7.58734 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 126 NQM= 126 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= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 12 12 12 16 16 16 16 16 16 16 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 16 16 16 16 16 16 16 16 16 16 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 16 16 16 16 1 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 121 122 123 124 125 126 + IAtWgt= 32 32 32 32 32 32 + AtmWgt= 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 + NucSpn= 0 0 0 0 0 0 + AtZEff= 192.0000000 192.0000000 192.0000000 192.0000000 192.0000000 192.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 + Leave Link 101 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.1 + (Enter /home/App/g16.b01/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.0 + (Enter /home/App/g16.b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 13.170600 3.011890 5.155170 + 2 6 0 12.113600 3.027300 4.224540 + 3 6 0 11.336100 0.868697 6.255570 + 4 6 0 9.688920 -3.305800 12.333000 + 5 6 0 10.921800 -2.396500 12.284800 + 6 6 0 9.581980 -1.910300 10.480000 + 7 6 0 14.114000 -0.761100 2.498760 + 8 6 0 13.876800 0.251166 1.342250 + 9 6 0 11.853400 -0.493500 2.159930 + 10 6 0 9.648470 -1.781900 6.038960 + 11 6 0 9.729690 -2.867800 4.964170 + 12 6 0 11.834600 -2.363000 5.774470 + 13 6 0 16.568200 -0.026600 6.577820 + 14 6 0 15.550000 -0.294000 5.525380 + 15 6 0 17.625600 -0.262300 4.562160 + 16 6 0 14.284700 6.283520 8.526460 + 17 6 0 13.272500 5.892740 7.460090 + 18 6 0 13.279400 4.315010 9.135970 + 19 6 0 17.462000 3.610430 5.245340 + 20 6 0 16.250900 4.281430 5.803150 + 21 6 0 18.115100 5.602610 6.243530 + 22 6 0 8.587600 2.991690 10.804300 + 23 6 0 8.387010 1.673610 10.002800 + 24 6 0 8.017410 1.261630 12.260100 + 25 6 0 11.637200 4.719520 12.472300 + 26 6 0 12.382300 4.319350 13.729900 + 27 6 0 11.679200 2.451290 12.749700 + 28 6 0 16.520100 0.985962 10.517000 + 29 6 0 17.955800 0.537701 10.661700 + 30 6 0 17.867000 2.546570 9.620980 + 31 6 0 13.316400 0.852580 8.464500 + 32 6 0 13.675500 -0.669800 8.484760 + 33 6 0 12.974500 0.018091 10.488500 + 34 8 0 11.417100 1.278520 6.720620 + 35 8 0 10.722800 -1.441800 11.157000 + 36 8 0 9.104580 -3.180800 10.981400 + 37 8 0 12.464700 0.131432 0.962589 + 38 8 0 12.813600 -1.463700 2.667440 + 39 8 0 11.177000 -3.107100 4.712080 + 40 8 0 10.922000 -1.650800 6.582520 + 41 8 0 16.203800 -0.238700 4.243300 + 42 8 0 17.792400 0.287349 5.833780 + 43 8 0 12.942700 4.502900 7.777420 + 44 8 0 14.282400 5.269730 9.545660 + 45 8 0 16.732600 5.367210 6.678580 + 46 8 0 18.654200 4.367300 5.714810 + 47 8 0 7.903230 0.654479 10.959500 + 48 8 0 8.168490 2.706730 12.167400 + 49 8 0 11.828300 3.034980 14.052400 + 50 8 0 11.147900 3.505740 11.902300 + 51 8 0 18.787000 1.624540 10.199900 + 52 8 0 16.473700 2.209830 9.759650 + 53 8 0 13.906100 -0.910100 9.892210 + 54 8 0 12.739000 1.208210 9.728890 + 55 8 0 8.615480 3.799050 6.426570 + 56 1 0 14.258500 2.884380 4.990160 + 57 1 0 12.831000 2.532690 5.993890 + 58 1 0 11.826400 2.237420 3.385460 + 59 1 0 11.282600 3.505930 4.713910 + 60 1 0 9.053430 -2.945700 13.175600 + 61 1 0 9.815400 -4.381000 12.492300 + 62 1 0 11.919200 -2.942700 12.140000 + 63 1 0 11.156900 -1.801500 13.207600 + 64 1 0 9.828130 -2.138900 9.392870 + 65 1 0 8.813310 -1.100100 10.468100 + 66 1 0 14.422800 -0.226000 3.390660 + 67 1 0 14.834200 -1.599800 2.456390 + 68 1 0 14.440200 0.042287 0.391728 + 69 1 0 13.986800 1.325710 1.637990 + 70 1 0 10.964900 -0.965400 1.730540 + 71 1 0 11.453700 0.300600 2.837370 + 72 1 0 8.807660 -2.023900 6.831750 + 73 1 0 9.366380 -0.772200 5.773070 + 74 1 0 9.276990 -2.664300 4.011320 + 75 1 0 9.366100 -3.852000 5.278250 + 76 1 0 12.468900 -1.657500 5.186960 + 77 1 0 12.427700 -2.945100 6.515590 + 78 1 0 16.729900 -0.874200 7.277850 + 79 1 0 16.338900 0.860955 7.182330 + 80 1 0 14.726400 0.438859 5.406640 + 81 1 0 15.146300 -1.365300 5.570710 + 82 1 0 18.124100 0.430080 3.765960 + 83 1 0 18.010800 -1.292400 4.370980 + 84 1 0 13.953200 7.203820 9.039340 + 85 1 0 15.356300 6.391220 8.232160 + 86 1 0 13.553000 5.790850 6.380270 + 87 1 0 12.322400 6.497290 7.518490 + 88 1 0 13.820700 3.359600 9.205440 + 89 1 0 12.518100 4.453730 9.902460 + 90 1 0 17.360600 3.548000 4.132280 + 91 1 0 17.664400 2.562610 5.565180 + 92 1 0 15.648500 3.631050 6.466190 + 93 1 0 15.604800 4.753240 4.985690 + 94 1 0 18.686300 5.887260 7.154010 + 95 1 0 18.216400 6.420710 5.528290 + 96 1 0 8.013500 3.842320 10.331400 + 97 1 0 9.671270 3.283420 10.780900 + 98 1 0 9.262890 1.366570 9.382320 + 99 1 0 7.595920 1.610730 9.183370 + 100 1 0 8.897190 0.832119 12.855600 + 101 1 0 7.114170 1.084720 12.943000 + 102 1 0 12.253800 5.200570 11.680500 + 103 1 0 10.746300 5.382290 12.693600 + 104 1 0 12.170700 4.900120 14.684300 + 105 1 0 13.460500 4.303840 13.636600 + 106 1 0 10.977700 1.633100 12.823200 + 107 1 0 12.585500 2.061610 12.348900 + 108 1 0 16.067300 1.173380 11.505700 + 109 1 0 15.903700 0.152602 10.038400 + 110 1 0 18.224200 -0.386800 10.104100 + 111 1 0 18.296800 0.205700 11.634600 + 112 1 0 18.061200 2.667640 8.492990 + 113 1 0 18.021800 3.559600 10.152600 + 114 1 0 12.574400 1.003650 7.677960 + 115 1 0 14.093600 1.600430 8.152540 + 116 1 0 14.619400 -1.003900 8.036160 + 117 1 0 12.878500 -1.300100 8.066170 + 118 1 0 13.420900 0.298069 11.448200 + 119 1 0 12.006000 -0.499200 10.790800 + 120 1 0 10.510800 1.837290 9.200210 + 121 16 0 2.258750 6.065810 6.153550 + 122 16 0 4.140630 6.173150 5.971530 + 123 16 0 4.959990 4.255730 6.268580 + 124 16 0 6.868050 4.051880 6.875050 + 125 16 0 8.721900 3.299900 6.450780 + 126 16 0 8.755620 2.368500 7.587340 + --------------------------------------------------------------------- + Stoichiometry C33H65O22S6(2) + Framework group C1[X(C33H65O22S6)] + Deg. of freedom 372 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.94D-15 + 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 6 0 1.366977 -2.417388 -1.564198 + 2 6 0 0.421220 -3.451300 -1.422329 + 3 6 0 -0.097740 -1.585324 0.952113 + 4 6 0 -1.444945 4.145309 5.687054 + 5 6 0 -0.419866 4.255485 4.552939 + 6 6 0 -1.652786 2.339170 4.242363 + 7 6 0 3.292966 -5.087356 1.803859 + 8 6 0 2.968763 -6.227496 0.797164 + 9 6 0 1.066966 -5.648980 1.965822 + 10 6 0 -1.193052 -2.064333 3.866134 + 11 6 0 -0.794938 -3.160867 4.856118 + 12 6 0 1.080141 -2.120696 3.993461 + 13 6 0 5.153201 -0.753964 0.822761 + 14 6 0 4.313365 -1.914461 1.227464 + 15 6 0 6.422408 -2.656233 0.738971 + 16 6 0 1.480050 1.159157 -4.805482 + 17 6 0 0.672054 -0.018716 -4.281880 + 18 6 0 0.835544 1.594877 -2.648650 + 19 6 0 5.423816 -1.863785 -2.984788 + 20 6 0 4.055738 -1.411976 -3.375156 + 21 6 0 5.567869 -0.736971 -5.009941 + 22 6 0 -3.633383 2.723558 -0.345986 + 23 6 0 -3.489552 1.861739 0.941085 + 24 6 0 -3.981383 4.053569 1.537507 + 25 6 0 -1.162792 4.755177 -2.545164 + 26 6 0 -0.475237 6.068922 -2.231779 + 27 6 0 -0.694572 4.958994 -0.317427 + 28 6 0 4.530793 3.190929 0.051292 + 29 6 0 6.006842 3.468183 0.217189 + 30 6 0 5.617126 2.492011 -1.788241 + 31 6 0 1.627524 0.814775 0.698717 + 32 6 0 2.280205 0.820856 2.120327 + 33 6 0 1.269280 2.763344 1.690978 + 34 8 0 -0.144731 -1.100873 0.559830 + 35 8 0 -0.698024 3.145900 3.596678 + 36 8 0 -1.911803 2.745494 5.606656 + 37 8 0 1.651551 -6.754979 1.170284 + 38 8 0 2.149301 -5.077799 2.755216 + 39 8 0 0.688227 -3.269821 4.793904 + 40 8 0 -0.028770 -1.387873 3.517750 + 41 8 0 5.061318 -3.119458 0.976882 + 42 8 0 6.354750 -1.356419 0.236118 + 43 8 0 0.598273 0.215881 -2.839437 + 44 8 0 1.583996 2.137980 -3.757796 + 45 8 0 4.225498 -0.455403 -4.485779 + 46 8 0 6.390679 -1.248342 -3.934000 + 47 8 0 -3.848168 2.728455 2.084826 + 48 8 0 -4.114215 4.025643 0.087918 + 49 8 0 -0.789240 6.289018 -0.848490 + 50 8 0 -1.343294 4.097132 -1.291381 + 51 8 0 6.643864 3.131640 -1.034335 + 52 8 0 4.312552 2.474431 -1.178580 + 53 8 0 2.419853 2.235727 2.385801 + 54 8 0 0.873587 2.023907 0.531016 + 55 8 0 -3.353056 -1.598171 -1.376135 + 56 1 0 2.469040 -2.473191 -1.660930 + 57 1 0 1.052182 -1.634881 -0.983681 + 58 1 0 0.378533 -4.341670 -0.637556 + 59 1 0 -0.531232 -3.034682 -1.702322 + 60 1 0 -2.216483 4.929295 5.503781 + 61 1 0 -1.121700 4.280586 6.723703 + 62 1 0 0.675742 4.196332 4.884981 + 63 1 0 -0.396951 5.217137 3.973665 + 64 1 0 -1.264076 1.276259 4.359937 + 65 1 0 -2.563279 2.275088 3.598690 + 66 1 0 3.402658 -4.150813 1.267175 + 67 1 0 4.167028 -5.083194 2.482017 + 68 1 0 3.649981 -7.121135 0.840685 + 69 1 0 2.833177 -5.885996 -0.260759 + 70 1 0 0.335503 -6.183586 2.578729 + 71 1 0 0.454238 -4.990192 1.302616 + 72 1 0 -2.039715 -1.371345 4.309948 + 73 1 0 -1.644861 -2.323864 2.918359 + 74 1 0 -1.186875 -4.148042 4.694428 + 75 1 0 -0.982471 -2.919353 5.907781 + 76 1 0 1.613296 -2.615392 3.147141 + 77 1 0 1.704750 -1.342206 4.487105 + 78 1 0 5.414078 -0.069867 1.658566 + 79 1 0 4.694870 -0.146906 0.030815 + 80 1 0 3.374884 -2.093032 0.664556 + 81 1 0 4.129581 -1.947181 2.357891 + 82 1 0 6.845513 -3.372868 -0.079102 + 83 1 0 7.022134 -2.841082 1.662114 + 84 1 0 0.924182 1.665660 -5.614405 + 85 1 0 2.531431 0.981055 -5.136264 + 86 1 0 1.068234 -1.066547 -4.294711 + 87 1 0 -0.380911 -0.038596 -4.684931 + 88 1 0 1.547884 1.687789 -1.815236 + 89 1 0 -0.007214 2.282749 -2.594606 + 90 1 0 5.442818 -2.982829 -2.963346 + 91 1 0 5.800423 -1.560147 -1.981214 + 92 1 0 3.535519 -0.837044 -2.585012 + 93 1 0 3.408724 -2.275543 -3.754518 + 94 1 0 5.981777 0.236758 -5.351703 + 95 1 0 5.570814 -1.409979 -5.869109 + 96 1 0 -4.318556 2.222693 -1.091955 + 97 1 0 -2.632683 2.822186 -0.844850 + 98 1 0 -2.515225 1.325201 1.037264 + 99 1 0 -4.170866 0.963236 1.113559 + 100 1 0 -3.093918 4.722083 1.817876 + 101 1 0 -4.891538 4.633051 1.923915 + 102 1 0 -0.582674 4.048023 -3.179158 + 103 1 0 -2.185092 4.905312 -3.008092 + 104 1 0 -0.888099 7.015307 -2.708063 + 105 1 0 0.588181 6.087167 -2.432453 + 106 1 0 -1.222052 4.931990 0.624897 + 107 1 0 0.305141 4.641201 -0.134527 + 108 1 0 3.958110 4.133237 0.009197 + 109 1 0 4.141621 2.623391 0.962303 + 110 1 0 6.506248 2.910559 1.040175 + 111 1 0 6.313641 4.459415 0.527629 + 112 1 0 5.889126 1.394868 -2.005098 + 113 1 0 5.515192 3.070556 -2.782075 + 114 1 0 0.948190 -0.038761 0.653843 + 115 1 0 2.265475 0.610197 -0.202285 + 116 1 0 3.310000 0.461305 2.238892 + 117 1 0 1.668624 0.301122 2.871026 + 118 1 0 1.557753 3.772936 1.380831 + 119 1 0 0.399584 2.946287 2.403108 + 120 1 0 -1.375114 1.289067 0.322518 + 121 16 0 -9.979642 -2.450785 -2.367174 + 122 16 0 -8.148622 -2.433482 -2.850074 + 123 16 0 -6.994311 -2.117935 -1.116844 + 124 16 0 -5.150207 -1.324576 -1.257971 + 125 16 0 -3.151761 -1.579884 -0.906872 + 126 16 0 -3.040276 -0.477901 0.059366 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0313286 0.0209685 0.0191354 + Leave Link 202 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l301.exe) + Standard basis: VSTO-6G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 + EC= 5683.371555473 ECS= 32.013707159 EG= 1.394212152 + EHC= 85.293078298 EAt= -436.580545565 AtH= 17.106830160 + EPDDG= 0.000000000 ECC= 5802.072553082 EAtT= 453.687375725 + There are 345 symmetry adapted cartesian basis functions of A symmetry. + There are 339 symmetry adapted basis functions of A symmetry. + 339 basis functions, 2070 primitive gaussians, 345 cartesian basis functions + 183 alpha electrons 182 beta electrons + nuclear repulsion energy 6255.7599288065 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 + Integral buffers will be 131072 words long. + Regular integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D3 Dispersion energy= -0.0676929131 Hartrees. + Nuclear repulsion after empirical dispersion term = 6255.6922358934 Hartrees. + Leave Link 301 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l302.exe) + Do NDO integrals. + 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. + NBasis= 339 RedAO= F EigKep= 0.00D+00 NBF= 339 + NBsUse= 339 1.00D-04 EigRej= 0.00D+00 NBFU= 339 + Leave Link 302 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l401.exe) + Initial guess from the checkpoint file: "83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=0 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 + Leave Link 401 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.4 elap: 0.2 + (Enter /home/App/g16.b01/g16/l502.exe) + Keep J ints in memory in canonical form, NReq=2242629. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 2000 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 885 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Overlap will be assumed to be unity. + NGot= 100000000 LenX= 99303152 LenY= 99183686 + Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= 89.1509492241794 + DIIS: error= 1.16D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= 89.1509492241794 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + RMSDP=1.05D-06 MaxDP=7.32D-05 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 3: + E= 89.1509491382139 Delta-E= -0.000000085965 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= 89.1509491382139 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-01 0.102D+01 + Coeff: -0.231D-01 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=8.58D-05 DE=-8.60D-08 OVMax= 1.08D-04 + + Cycle 3 Pass 1 IDiag 3: + E= 89.1509490525787 Delta-E= -0.000000085635 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D+00 0.241D+01-0.127D+01 + Coeff: -0.139D+00 0.241D+01-0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.14D-04 DE=-8.56D-08 OVMax= 1.41D-04 + + Cycle 4 Pass 1 IDiag 3: + E= 89.1509491538673 Delta-E= 0.000000101289 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D+00 0.684D+00-0.142D+01 0.202D+01 + Coeff: -0.278D+00 0.684D+00-0.142D+01 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.06D-07 MaxDP=6.75D-05 DE= 1.01D-07 OVMax= 1.13D-04 + + Cycle 5 Pass 1 IDiag 3: + E= 89.1509491863490 Delta-E= 0.000000032482 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 5 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D+00-0.101D+01 0.909D-02-0.102D-01 0.217D+01 + Coeff: -0.150D+00-0.101D+01 0.909D-02-0.102D-01 0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.13D-04 DE= 3.25D-08 OVMax= 2.33D-04 + + Cycle 6 Pass 1 IDiag 3: + E= 89.1509491487832 Delta-E= -0.000000037566 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 2.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00-0.581D+00-0.145D+00 0.701D-01 0.151D+01 0.298D+00 + Coeff: -0.148D+00-0.581D+00-0.145D+00 0.701D-01 0.151D+01 0.298D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=1.36D-05 DE=-3.76D-08 OVMax= 3.31D-05 + + Cycle 7 Pass 1 IDiag 3: + E= 89.1509491350944 Delta-E= -0.000000013689 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00-0.600D+00-0.122D+00 0.372D-01 0.149D+01-0.556D-01 + Coeff-Com: 0.360D+00 + Coeff: -0.113D+00-0.600D+00-0.122D+00 0.372D-01 0.149D+01-0.556D-01 + Coeff: 0.360D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.35D-08 MaxDP=5.94D-06 DE=-1.37D-08 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 3: + E= 89.1509491300221 Delta-E= -0.000000005072 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D+00-0.491D+00-0.172D+00 0.382D-01 0.134D+01-0.137D-01 + Coeff-Com: 0.306D+01-0.263D+01 + Coeff: -0.135D+00-0.491D+00-0.172D+00 0.382D-01 0.134D+01-0.137D-01 + Coeff: 0.306D+01-0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.46D-05 DE=-5.07D-09 OVMax= 1.75D-05 + + Cycle 9 Pass 1 IDiag 3: + E= 89.1509491383204 Delta-E= 0.000000008298 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 19.26 CofMax= 10.00 Det=-6.24D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 18.94 CofMax= 10.00 Det=-6.30D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 18.52 CofMax= 10.00 Det=-6.99D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.87 CofMax= 10.00 Det=-7.42D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.22 CofMax= 10.00 Det=-7.80D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.60 CofMax= 10.00 Det=-8.60D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.54 CofMax= 10.00 Det=-1.08D-11 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 15.78 CofMax= 10.00 Det=-1.13D-11 + Coeff-Com: -0.148D+02 0.158D+02 + Coeff: -0.148D+02 0.158D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.78D-04 DE= 8.30D-09 OVMax= 2.13D-04 + + Cycle 10 Pass 1 IDiag 3: + E= 89.1509491861862 Delta-E= 0.000000047866 Rises=F Damp=F + DIIS: error= 9.81D-06 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 89.1509491300221 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D+01 0.232D+01 0.113D+01 + Coeff: -0.246D+01 0.232D+01 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.43D-07 MaxDP=4.67D-05 DE= 4.79D-08 OVMax= 9.57D-05 + + Cycle 11 Pass 1 IDiag 3: + E= 89.1509491462157 Delta-E= -0.000000039970 Rises=F Damp=F + DIIS: error= 9.95D-06 at cycle 11 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 89.1509491300221 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D+01 0.240D+01 0.109D+00 0.970D+00 + Coeff: -0.248D+01 0.240D+01 0.109D+00 0.970D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.42D-07 MaxDP=5.12D-05 DE=-4.00D-08 OVMax= 1.02D-04 + + Cycle 12 Pass 1 IDiag 3: + E= 89.1509491039824 Delta-E= -0.000000042233 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+01 0.904D+00-0.711D-01 0.276D+01-0.129D+01 + Coeff: -0.131D+01 0.904D+00-0.711D-01 0.276D+01-0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.34D-07 MaxDP=3.70D-05 DE=-4.22D-08 OVMax= 4.28D-05 + + Cycle 13 Pass 1 IDiag 3: + E= 89.1509491403021 Delta-E= 0.000000036320 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+01-0.152D+01 0.743D-01 0.471D+00-0.230D+01 0.298D+01 + Coeff: 0.130D+01-0.152D+01 0.743D-01 0.471D+00-0.230D+01 0.298D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=6.99D-05 DE= 3.63D-08 OVMax= 8.34D-05 + + Cycle 14 Pass 1 IDiag 3: + E= 89.1509491577472 Delta-E= 0.000000017445 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+01-0.140D+01-0.302D+00 0.456D+00-0.117D+01-0.301D-01 + Coeff-Com: 0.206D+01 + Coeff: 0.138D+01-0.140D+01-0.302D+00 0.456D+00-0.117D+01-0.301D-01 + Coeff: 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.25D-07 MaxDP=8.96D-05 DE= 1.74D-08 OVMax= 1.08D-04 + + Cycle 15 Pass 1 IDiag 3: + E= 89.1509491389279 Delta-E= -0.000000018819 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 15 NSaved= 8. + NSaved= 8 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 2.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.812D+00-0.845D+00-0.141D+00 0.276D+00-0.981D+00 0.316D+00 + Coeff-Com: 0.101D+01 0.554D+00 + Coeff: 0.812D+00-0.845D+00-0.141D+00 0.276D+00-0.981D+00 0.316D+00 + Coeff: 0.101D+01 0.554D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=2.16D-05 DE=-1.88D-08 OVMax= 2.62D-05 + + Cycle 16 Pass 1 IDiag 3: + E= 89.1509491230545 Delta-E= -0.000000015873 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 16 NSaved= 9. + NSaved= 9 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D+00 0.180D+00 0.571D-01 0.847D-01-0.447D+00-0.766D-01 + Coeff-Com: 0.472D+00-0.294D+00 0.126D+01 + Coeff: -0.240D+00 0.180D+00 0.571D-01 0.847D-01-0.447D+00-0.766D-01 + Coeff: 0.472D+00-0.294D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=6.10D-05 DE=-1.59D-08 OVMax= 7.40D-05 + + Cycle 17 Pass 1 IDiag 3: + E= 89.1509490884755 Delta-E= -0.000000034579 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 17 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 89.1509490884755 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D+00-0.310D+00 0.125D+00 0.270D-01-0.194D+00-0.494D+00 + Coeff-Com: 0.402D+00-0.121D+00 0.201D+01-0.650D+00 + Coeff: 0.202D+00-0.310D+00 0.125D+00 0.270D-01-0.194D+00-0.494D+00 + Coeff: 0.402D+00-0.121D+00 0.201D+01-0.650D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.13D-05 DE=-3.46D-08 OVMax= 9.97D-06 + + Cycle 18 Pass 1 IDiag 3: + E= 89.1509490969611 Delta-E= 0.000000008486 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 18 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= 89.1509490884755 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+00-0.540D+00 0.114D+00 0.130D+00-0.198D+00-0.445D+00 + Coeff-Com: 0.532D+00-0.107D+00 0.778D+00-0.641D+00 0.945D+00 + Coeff: 0.434D+00-0.540D+00 0.114D+00 0.130D+00-0.198D+00-0.445D+00 + Coeff: 0.532D+00-0.107D+00 0.778D+00-0.641D+00 0.945D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=1.98D-05 DE= 8.49D-09 OVMax= 1.88D-05 + + Cycle 19 Pass 1 IDiag 3: + E= 89.1509490798462 Delta-E= -0.000000017115 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 19 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.795D+00-0.917D+00 0.141D+00 0.664D-01-0.356D-01-0.590D+00 + Coeff-Com: 0.548D+00-0.104D+00 0.561D+00-0.423D+00 0.298D+01-0.202D+01 + Coeff: 0.795D+00-0.917D+00 0.141D+00 0.664D-01-0.356D-01-0.590D+00 + Coeff: 0.548D+00-0.104D+00 0.561D+00-0.423D+00 0.298D+01-0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.90D-07 MaxDP=2.36D-05 DE=-1.71D-08 OVMax= 2.19D-05 + + Cycle 20 Pass 1 IDiag 3: + E= 89.1509490995622 Delta-E= 0.000000019716 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 20 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.700D+00-0.808D+00 0.819D-01 0.250D+00-0.149D+00-0.366D+00 + Coeff-Com: 0.345D+00-0.165D+00 0.606D+00-0.473D+00-0.125D+01-0.217D+01 + Coeff-Com: 0.440D+01 + Coeff: 0.700D+00-0.808D+00 0.819D-01 0.250D+00-0.149D+00-0.366D+00 + Coeff: 0.345D+00-0.165D+00 0.606D+00-0.473D+00-0.125D+01-0.217D+01 + Coeff: 0.440D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-07 MaxDP=2.03D-05 DE= 1.97D-08 OVMax= 1.83D-05 + + Cycle 21 Pass 1 IDiag 3: + E= 89.1509491155475 Delta-E= 0.000000015985 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 21 NSaved= 14. + NSaved=14 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.675D+00-0.817D+00 0.133D+00 0.317D+00-0.279D+00-0.275D+00 + Coeff-Com: 0.255D+00-0.199D+00 0.885D+00-0.466D+00-0.156D+01 0.260D+00 + Coeff-Com: -0.301D+01 0.507D+01 + Coeff: 0.675D+00-0.817D+00 0.133D+00 0.317D+00-0.279D+00-0.275D+00 + Coeff: 0.255D+00-0.199D+00 0.885D+00-0.466D+00-0.156D+01 0.260D+00 + Coeff: -0.301D+01 0.507D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.56D-07 MaxDP=5.61D-05 DE= 1.60D-08 OVMax= 5.06D-05 + + Cycle 22 Pass 1 IDiag 3: + E= 89.1509491579473 Delta-E= 0.000000042400 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 22 NSaved= 15. + NSaved=15 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D+00-0.813D+00 0.916D-01 0.358D+00-0.238D+00-0.385D+00 + Coeff-Com: 0.328D+00-0.151D+00 0.571D+00-0.176D+00 0.138D+01 0.792D-01 + Coeff-Com: -0.216D+01-0.115D+01 0.259D+01 + Coeff: 0.668D+00-0.813D+00 0.916D-01 0.358D+00-0.238D+00-0.385D+00 + Coeff: 0.328D+00-0.151D+00 0.571D+00-0.176D+00 0.138D+01 0.792D-01 + Coeff: -0.216D+01-0.115D+01 0.259D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.59D-07 MaxDP=5.26D-05 DE= 4.24D-08 OVMax= 5.46D-05 + + Cycle 23 Pass 1 IDiag 3: + E= 89.1509491954230 Delta-E= 0.000000037476 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 23 NSaved= 16. + NSaved=16 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D+00-0.315D+00 0.671D-01 0.356D+00-0.376D+00-0.257D+00 + Coeff-Com: 0.317D+00-0.110D+00 0.772D+00-0.296D+00 0.378D+00-0.126D+01 + Coeff-Com: 0.259D+01-0.402D+01-0.398D+00 0.336D+01 + Coeff: 0.192D+00-0.315D+00 0.671D-01 0.356D+00-0.376D+00-0.257D+00 + Coeff: 0.317D+00-0.110D+00 0.772D+00-0.296D+00 0.378D+00-0.126D+01 + Coeff: 0.259D+01-0.402D+01-0.398D+00 0.336D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.96D-04 DE= 3.75D-08 OVMax= 1.85D-04 + + Cycle 24 Pass 1 IDiag 3: + E= 89.1509493368158 Delta-E= 0.000000141393 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 24 NSaved= 17. + NSaved=17 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00-0.517D+00 0.140D+00 0.319D+00-0.312D+00-0.131D+00 + Coeff-Com: 0.985D-01-0.152D+00 0.658D+00-0.928D-01 0.327D-01 0.477D+00 + Coeff-Com: 0.895D+00-0.164D+01-0.214D+01 0.204D+01 0.962D+00 + Coeff: 0.366D+00-0.517D+00 0.140D+00 0.319D+00-0.312D+00-0.131D+00 + Coeff: 0.985D-01-0.152D+00 0.658D+00-0.928D-01 0.327D-01 0.477D+00 + Coeff: 0.895D+00-0.164D+01-0.214D+01 0.204D+01 0.962D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.97D-07 MaxDP=5.24D-05 DE= 1.41D-07 OVMax= 9.03D-05 + + Cycle 25 Pass 1 IDiag 3: + E= 89.1509493350704 Delta-E= -0.000000001745 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 25 NSaved= 18. + NSaved=18 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+01 0.182D+01 0.117D+00 0.530D+00-0.782D+00-0.757D-01 + Coeff-Com: 0.487D+00-0.179D+00 0.179D+00 0.200D+00 0.131D+01-0.363D+01 + Coeff-Com: -0.929D+00 0.253D+01-0.380D+00-0.148D+01-0.318D+00 0.350D+01 + Coeff: -0.191D+01 0.182D+01 0.117D+00 0.530D+00-0.782D+00-0.757D-01 + Coeff: 0.487D+00-0.179D+00 0.179D+00 0.200D+00 0.131D+01-0.363D+01 + Coeff: -0.929D+00 0.253D+01-0.380D+00-0.148D+01-0.318D+00 0.350D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=6.30D-04 DE=-1.75D-09 OVMax= 7.19D-04 + + Cycle 26 Pass 1 IDiag 3: + E= 89.1509497543093 Delta-E= 0.000000419239 Rises=F Damp=F + DIIS: error= 9.99D-06 at cycle 26 NSaved= 19. + NSaved=19 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.126D+01 0.106D+00 0.514D+00-0.673D+00-0.858D-01 + Coeff-Com: 0.400D+00-0.169D+00 0.171D+00 0.251D+00 0.100D+01-0.304D+01 + Coeff-Com: 0.911D-01 0.113D+01-0.638D-01-0.972D+00-0.109D+01 0.321D+01 + Coeff-Com: 0.320D+00 + Coeff: -0.136D+01 0.126D+01 0.106D+00 0.514D+00-0.673D+00-0.858D-01 + Coeff: 0.400D+00-0.169D+00 0.171D+00 0.251D+00 0.100D+01-0.304D+01 + Coeff: 0.911D-01 0.113D+01-0.638D-01-0.972D+00-0.109D+01 0.321D+01 + Coeff: 0.320D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=4.23D-05 DE= 4.19D-07 OVMax= 7.51D-05 + + Cycle 27 Pass 1 IDiag 3: + E= 89.1509497436646 Delta-E= -0.000000010645 Rises=F Damp=F + DIIS: error= 9.89D-06 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D+01 0.111D+01-0.147D-01 0.401D+00-0.546D+00-0.178D+00 + Coeff-Com: 0.482D+00-0.955D-01 0.533D+00-0.919D-01-0.313D+00-0.179D+01 + Coeff-Com: 0.211D+01-0.290D+00 0.375D+00 0.101D+00 0.285D-01-0.182D+01 + Coeff-Com: -0.530D-01 0.221D+01 + Coeff: -0.115D+01 0.111D+01-0.147D-01 0.401D+00-0.546D+00-0.178D+00 + Coeff: 0.482D+00-0.955D-01 0.533D+00-0.919D-01-0.313D+00-0.179D+01 + Coeff: 0.211D+01-0.290D+00 0.375D+00 0.101D+00 0.285D-01-0.182D+01 + Coeff: -0.530D-01 0.221D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.26D-06 MaxDP=5.92D-04 DE=-1.06D-08 OVMax= 7.57D-04 + + Cycle 28 Pass 1 IDiag 3: + E= 89.1509500677530 Delta-E= 0.000000324088 Rises=F Damp=F + DIIS: error= 9.43D-06 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.43D-06 + ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.813D+00 0.754D+00-0.170D-01 0.407D+00-0.469D+00-0.200D+00 + Coeff-Com: 0.434D+00-0.100D+00 0.475D+00-0.254D-01-0.518D+00-0.105D+01 + Coeff-Com: 0.198D+01-0.774D+00 0.464D+00 0.390D+00-0.472D+00-0.157D+01 + Coeff-Com: 0.193D+01 0.173D+00 + Coeff: -0.813D+00 0.754D+00-0.170D-01 0.407D+00-0.469D+00-0.200D+00 + Coeff: 0.434D+00-0.100D+00 0.475D+00-0.254D-01-0.518D+00-0.105D+01 + Coeff: 0.198D+01-0.774D+00 0.464D+00 0.390D+00-0.472D+00-0.157D+01 + Coeff: 0.193D+01 0.173D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.52D-07 MaxDP=2.55D-05 DE= 3.24D-07 OVMax= 4.28D-05 + + Cycle 29 Pass 1 IDiag 3: + E= 89.1509500479851 Delta-E= -0.000000019768 Rises=F Damp=F + DIIS: error= 9.30D-06 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.30D-06 + ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D+01 0.107D+01-0.622D-02 0.318D+00-0.442D+00-0.111D+00 + Coeff-Com: 0.402D+00-0.825D-01 0.273D+00-0.136D+00-0.195D+00-0.106D+01 + Coeff-Com: 0.265D+00 0.992D+00-0.691D-01 0.351D+00-0.826D-01-0.625D+00 + Coeff-Com: -0.424D-01 0.128D+01 + Coeff: -0.110D+01 0.107D+01-0.622D-02 0.318D+00-0.442D+00-0.111D+00 + Coeff: 0.402D+00-0.825D-01 0.273D+00-0.136D+00-0.195D+00-0.106D+01 + Coeff: 0.265D+00 0.992D+00-0.691D-01 0.351D+00-0.826D-01-0.625D+00 + Coeff: -0.424D-01 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=2.06D-04 DE=-1.98D-08 OVMax= 3.12D-04 + + Cycle 30 Pass 1 IDiag 3: + E= 89.1509501338378 Delta-E= 0.000000085853 Rises=F Damp=F + DIIS: error= 9.10D-06 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.10D-06 + ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.938D+00 0.900D+00-0.727D-02 0.317D+00-0.408D+00-0.121D+00 + Coeff-Com: 0.383D+00-0.850D-01 0.256D+00-0.107D+00-0.340D+00-0.710D+00 + Coeff-Com: 0.228D+00 0.785D+00-0.122D-01 0.396D+00-0.218D+00-0.554D+00 + Coeff-Com: 0.115D+01 0.895D-01 + Coeff: -0.938D+00 0.900D+00-0.727D-02 0.317D+00-0.408D+00-0.121D+00 + Coeff: 0.383D+00-0.850D-01 0.256D+00-0.107D+00-0.340D+00-0.710D+00 + Coeff: 0.228D+00 0.785D+00-0.122D-01 0.396D+00-0.218D+00-0.554D+00 + Coeff: 0.115D+01 0.895D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.26D-05 DE= 8.59D-08 OVMax= 1.19D-05 + + Cycle 31 Pass 1 IDiag 1: + E= 89.1509501249466 Delta-E= -0.000000008891 Rises=F Damp=F + DIIS: error= 9.05D-06 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.05D-06 + ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.763D+00 0.731D+00 0.213D-01 0.216D+00-0.338D+00-0.650D-01 + Coeff-Com: 0.322D+00-0.123D+00 0.183D+00-0.116D+00-0.159D+00-0.896D+00 + Coeff-Com: 0.507D+00 0.388D+00 0.119D+00 0.831D-01-0.517D-01-0.841D-01 + Coeff-Com: -0.126D+00 0.115D+01 + Coeff: -0.763D+00 0.731D+00 0.213D-01 0.216D+00-0.338D+00-0.650D-01 + Coeff: 0.322D+00-0.123D+00 0.183D+00-0.116D+00-0.159D+00-0.896D+00 + Coeff: 0.507D+00 0.388D+00 0.119D+00 0.831D-01-0.517D-01-0.841D-01 + Coeff: -0.126D+00 0.115D+01 + RMSDP=8.73D-07 MaxDP=5.86D-05 DE=-8.89D-09 OVMax= 1.19D-05 + + Cycle 32 Pass 1 IDiag 3: + E= 89.1509501254868 Delta-E= 0.000000000540 Rises=F Damp=F + DIIS: error= 9.05D-06 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.05D-06 + ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.711D+00 0.678D+00 0.102D-01 0.231D+00-0.331D+00-0.768D-01 + Coeff-Com: 0.323D+00-0.115D+00 0.188D+00-0.108D+00-0.347D+00-0.676D+00 + Coeff-Com: 0.526D+00 0.334D+00 0.168D+00 0.147D+00-0.134D+00-0.167D+00 + Coeff-Com: 0.149D+01-0.429D+00 + Coeff: -0.711D+00 0.678D+00 0.102D-01 0.231D+00-0.331D+00-0.768D-01 + Coeff: 0.323D+00-0.115D+00 0.188D+00-0.108D+00-0.347D+00-0.676D+00 + Coeff: 0.526D+00 0.334D+00 0.168D+00 0.147D+00-0.134D+00-0.167D+00 + Coeff: 0.149D+01-0.429D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.67D-05 DE= 5.40D-10 OVMax= 3.05D-05 + + Cycle 33 Pass 1 IDiag 3: + E= 89.1509501282408 Delta-E= 0.000000002754 Rises=F Damp=F + DIIS: error= 9.03D-06 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.03D-06 + ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+01 0.151D+01 0.529D-01 0.199D+00-0.407D+00-0.101D+00 + Coeff-Com: 0.470D+00-0.204D+00 0.288D+00-0.187D+00-0.104D+01-0.103D+01 + Coeff-Com: 0.991D+00 0.432D+00 0.424D+00 0.516D+00-0.261D+00-0.171D+00 + Coeff-Com: -0.769D+01 0.873D+01 + Coeff: -0.153D+01 0.151D+01 0.529D-01 0.199D+00-0.407D+00-0.101D+00 + Coeff: 0.470D+00-0.204D+00 0.288D+00-0.187D+00-0.104D+01-0.103D+01 + Coeff: 0.991D+00 0.432D+00 0.424D+00 0.516D+00-0.261D+00-0.171D+00 + Coeff: -0.769D+01 0.873D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.25D-07 MaxDP=6.70D-05 DE= 2.75D-09 OVMax= 9.98D-05 + + Cycle 34 Pass 1 IDiag 3: + E= 89.1509501691817 Delta-E= 0.000000040941 Rises=F Damp=F + DIIS: error= 8.85D-06 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.85D-06 + ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.762D-01-0.170D+00 0.481D-01 0.245D+00-0.263D+00 0.102D+00 + Coeff-Com: 0.618D-01-0.159D+00-0.764D-01 0.296D+00 0.413D+00-0.493D+00 + Coeff-Com: 0.193D+00-0.783D+00 0.366D+00 0.675D+00-0.558D+00-0.110D-01 + Coeff-Com: -0.195D+01 0.299D+01 + Coeff: 0.762D-01-0.170D+00 0.481D-01 0.245D+00-0.263D+00 0.102D+00 + Coeff: 0.618D-01-0.159D+00-0.764D-01 0.296D+00 0.413D+00-0.493D+00 + Coeff: 0.193D+00-0.783D+00 0.366D+00 0.675D+00-0.558D+00-0.110D-01 + Coeff: -0.195D+01 0.299D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=7.46D-05 DE= 4.09D-08 OVMax= 1.31D-04 + + Cycle 35 Pass 1 IDiag 3: + E= 89.1509502099443 Delta-E= 0.000000040763 Rises=F Damp=F + DIIS: error= 8.80D-06 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.80D-06 + ErrMax= 8.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D+01 0.101D+01 0.625D-02 0.181D+00-0.184D+00-0.249D+00 + Coeff-Com: 0.366D+00-0.144D+00 0.228D+00-0.519D-01-0.144D+00-0.847D+00 + Coeff-Com: -0.460D+00 0.101D+01 0.282D+00 0.228D+00-0.534D+00 0.318D+00 + Coeff-Com: -0.155D+01 0.254D+01 + Coeff: -0.101D+01 0.101D+01 0.625D-02 0.181D+00-0.184D+00-0.249D+00 + Coeff: 0.366D+00-0.144D+00 0.228D+00-0.519D-01-0.144D+00-0.847D+00 + Coeff: -0.460D+00 0.101D+01 0.282D+00 0.228D+00-0.534D+00 0.318D+00 + Coeff: -0.155D+01 0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.02D-04 DE= 4.08D-08 OVMax= 1.23D-04 + + Cycle 36 Pass 1 IDiag 3: + E= 89.1509502602776 Delta-E= 0.000000050333 Rises=F Damp=F + DIIS: error= 8.91D-06 at cycle 36 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.80D-06 + ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D+00 0.252D+00 0.309D-01 0.700D-01-0.171D+00-0.921D-01 + Coeff-Com: 0.232D+00-0.104D+00 0.503D+00-0.240D+00-0.147D+01-0.358D+00 + Coeff-Com: 0.107D+01-0.222D+00 0.938D+00 0.104D+00-0.684D+00 0.432D+00 + Coeff-Com: -0.843D+00 0.184D+01 + Coeff: -0.285D+00 0.252D+00 0.309D-01 0.700D-01-0.171D+00-0.921D-01 + Coeff: 0.232D+00-0.104D+00 0.503D+00-0.240D+00-0.147D+01-0.358D+00 + Coeff: 0.107D+01-0.222D+00 0.938D+00 0.104D+00-0.684D+00 0.432D+00 + Coeff: -0.843D+00 0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=6.50D-05 DE= 5.03D-08 OVMax= 9.13D-05 + + Cycle 37 Pass 1 IDiag 3: + E= 89.1509502840227 Delta-E= 0.000000023745 Rises=F Damp=F + DIIS: error= 8.74D-06 at cycle 37 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.74D-06 + ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.511D+00 0.501D+00-0.226D-01 0.174D+00-0.133D+00-0.204D+00 + Coeff-Com: 0.270D+00-0.115D+00 0.208D+00-0.243D-01-0.159D+00-0.689D+00 + Coeff-Com: -0.869D-01 0.473D+00 0.402D+00 0.212D+00-0.360D+00 0.224D-01 + Coeff-Com: -0.272D+00 0.132D+01 + Coeff: -0.511D+00 0.501D+00-0.226D-01 0.174D+00-0.133D+00-0.204D+00 + Coeff: 0.270D+00-0.115D+00 0.208D+00-0.243D-01-0.159D+00-0.689D+00 + Coeff: -0.869D-01 0.473D+00 0.402D+00 0.212D+00-0.360D+00 0.224D-01 + Coeff: -0.272D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=6.13D-05 DE= 2.37D-08 OVMax= 1.19D-04 + + Cycle 38 Pass 1 IDiag 3: + E= 89.1509502908266 Delta-E= 0.000000006804 Rises=F Damp=F + DIIS: error= 8.67D-06 at cycle 38 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.67D-06 + ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D+00 0.254D+00-0.740D-02 0.133D+00-0.117D+00-0.170D+00 + Coeff-Com: 0.242D+00-0.111D+00 0.266D+00-0.822D-01-0.465D+00-0.331D+00 + Coeff-Com: 0.112D-01 0.269D+00 0.500D+00 0.248D+00-0.409D+00-0.104D-01 + Coeff-Com: 0.713D+00 0.342D+00 + Coeff: -0.275D+00 0.254D+00-0.740D-02 0.133D+00-0.117D+00-0.170D+00 + Coeff: 0.242D+00-0.111D+00 0.266D+00-0.822D-01-0.465D+00-0.331D+00 + Coeff: 0.112D-01 0.269D+00 0.500D+00 0.248D+00-0.409D+00-0.104D-01 + Coeff: 0.713D+00 0.342D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=1.97D-05 DE= 6.80D-09 OVMax= 3.54D-05 + + Cycle 39 Pass 1 IDiag 3: + E= 89.1509502843555 Delta-E= -0.000000006471 Rises=F Damp=F + DIIS: error= 8.68D-06 at cycle 39 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.67D-06 + ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D+00 0.893D-01 0.240D-01 0.158D+00-0.194D+00-0.125D+00 + Coeff-Com: 0.233D+00-0.103D+00 0.305D+00-0.145D+00 0.811D-02-0.818D+00 + Coeff-Com: 0.341D+00-0.208D+00 0.373D+00 0.487D+00-0.231D+00-0.746D-01 + Coeff-Com: 0.101D+00 0.918D+00 + Coeff: -0.138D+00 0.893D-01 0.240D-01 0.158D+00-0.194D+00-0.125D+00 + Coeff: 0.233D+00-0.103D+00 0.305D+00-0.145D+00 0.811D-02-0.818D+00 + Coeff: 0.341D+00-0.208D+00 0.373D+00 0.487D+00-0.231D+00-0.746D-01 + Coeff: 0.101D+00 0.918D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.32D-07 MaxDP=5.53D-05 DE=-6.47D-09 OVMax= 1.00D-04 + + Cycle 40 Pass 1 IDiag 3: + E= 89.1509502796589 Delta-E= -0.000000004697 Rises=F Damp=F + DIIS: error= 8.63D-06 at cycle 40 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.63D-06 + ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.656D+00 0.605D+00 0.515D-01 0.179D+00-0.315D+00-0.152D+00 + Coeff-Com: 0.360D+00-0.123D+00 0.446D+00-0.278D+00 0.194D+00-0.215D+01 + Coeff-Com: 0.113D+01-0.223D+00 0.502D+00 0.686D+00-0.146D+00-0.160D+00 + Coeff-Com: 0.342D+01-0.236D+01 + Coeff: -0.656D+00 0.605D+00 0.515D-01 0.179D+00-0.315D+00-0.152D+00 + Coeff: 0.360D+00-0.123D+00 0.446D+00-0.278D+00 0.194D+00-0.215D+01 + Coeff: 0.113D+01-0.223D+00 0.502D+00 0.686D+00-0.146D+00-0.160D+00 + Coeff: 0.342D+01-0.236D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=1.11D-04 DE=-4.70D-09 OVMax= 1.53D-04 + + Cycle 41 Pass 1 IDiag 3: + E= 89.1509503524603 Delta-E= 0.000000072801 Rises=F Damp=F + DIIS: error= 8.60D-06 at cycle 41 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.60D-06 + ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.419D-01-0.933D-01 0.171D-01 0.123D+00-0.144D+00-0.344D-01 + Coeff-Com: 0.125D+00-0.117D+00 0.252D+00-0.399D-02-0.194D+00 0.199D-02 + Coeff-Com: 0.189D+00-0.740D+00 0.428D+00 0.700D+00-0.556D+00-0.197D-01 + Coeff-Com: -0.521D+00 0.155D+01 + Coeff: 0.419D-01-0.933D-01 0.171D-01 0.123D+00-0.144D+00-0.344D-01 + Coeff: 0.125D+00-0.117D+00 0.252D+00-0.399D-02-0.194D+00 0.199D-02 + Coeff: 0.189D+00-0.740D+00 0.428D+00 0.700D+00-0.556D+00-0.197D-01 + Coeff: -0.521D+00 0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.63D-05 DE= 7.28D-08 OVMax= 2.27D-05 + + Cycle 42 Pass 1 IDiag 3: + E= 89.1509503514426 Delta-E= -0.000000001018 Rises=F Damp=F + DIIS: error= 8.55D-06 at cycle 42 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.55D-06 + ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+01 0.106D+01 0.135D-01 0.191D+00-0.284D+00-0.231D+00 + Coeff-Com: 0.423D+00-0.117D+00 0.309D+00-0.213D+00 0.474D+00-0.191D+01 + Coeff-Com: 0.215D+00 0.588D+00 0.137D+00 0.578D+00 0.783D-02-0.203D+00 + Coeff-Com: -0.101D+01 0.203D+01 + Coeff: -0.106D+01 0.106D+01 0.135D-01 0.191D+00-0.284D+00-0.231D+00 + Coeff: 0.423D+00-0.117D+00 0.309D+00-0.213D+00 0.474D+00-0.191D+01 + Coeff: 0.215D+00 0.588D+00 0.137D+00 0.578D+00 0.783D-02-0.203D+00 + Coeff: -0.101D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.08D-04 DE=-1.02D-09 OVMax= 1.41D-04 + + Cycle 43 Pass 1 IDiag 3: + E= 89.1509503876641 Delta-E= 0.000000036222 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 43 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.37D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.557D+00 0.534D+00 0.113D-01 0.157D+00-0.215D+00-0.147D+00 + Coeff-Com: 0.289D+00-0.114D+00 0.277D+00-0.132D+00 0.210D+00-0.110D+01 + Coeff-Com: 0.223D+00 0.143D-01 0.262D+00 0.647D+00-0.200D+00-0.205D+00 + Coeff-Com: 0.112D+01-0.781D-01 + Coeff: -0.557D+00 0.534D+00 0.113D-01 0.157D+00-0.215D+00-0.147D+00 + Coeff: 0.289D+00-0.114D+00 0.277D+00-0.132D+00 0.210D+00-0.110D+01 + Coeff: 0.223D+00 0.143D-01 0.262D+00 0.647D+00-0.200D+00-0.205D+00 + Coeff: 0.112D+01-0.781D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=5.01D-05 DE= 3.62D-08 OVMax= 4.62D-05 + + Cycle 44 Pass 1 IDiag 3: + E= 89.1509503641637 Delta-E= -0.000000023500 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 44 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.37D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+00-0.421D+00 0.315D-01 0.128D+00-0.103D+00-0.156D+00 + Coeff-Com: 0.187D+00-0.854D-01 0.334D+00-0.119D+00-0.522D+00 0.535D+00 + Coeff-Com: 0.399D-01-0.652D+00 0.377D+00 0.467D+00-0.414D+00 0.112D-01 + Coeff-Com: 0.855D+00 0.148D+00 + Coeff: 0.357D+00-0.421D+00 0.315D-01 0.128D+00-0.103D+00-0.156D+00 + Coeff: 0.187D+00-0.854D-01 0.334D+00-0.119D+00-0.522D+00 0.535D+00 + Coeff: 0.399D-01-0.652D+00 0.377D+00 0.467D+00-0.414D+00 0.112D-01 + Coeff: 0.855D+00 0.148D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=4.89D-05 DE=-2.35D-08 OVMax= 5.94D-05 + + Cycle 45 Pass 1 IDiag 3: + E= 89.1509503341595 Delta-E= -0.000000030004 Rises=F Damp=F + DIIS: error= 8.54D-06 at cycle 45 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.47D-06 + ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D+00 0.856D-01 0.286D-01 0.796D-01-0.154D+00-0.846D-01 + Coeff-Com: 0.206D+00-0.950D-01 0.365D+00-0.178D+00-0.717D+00-0.183D+00 + Coeff-Com: 0.544D+00-0.207D+00 0.433D+00 0.357D+00-0.359D+00 0.752D-02 + Coeff-Com: 0.155D+01-0.551D+00 + Coeff: -0.122D+00 0.856D-01 0.286D-01 0.796D-01-0.154D+00-0.846D-01 + Coeff: 0.206D+00-0.950D-01 0.365D+00-0.178D+00-0.717D+00-0.183D+00 + Coeff: 0.544D+00-0.207D+00 0.433D+00 0.357D+00-0.359D+00 0.752D-02 + Coeff: 0.155D+01-0.551D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-07 MaxDP=1.98D-05 DE=-3.00D-08 OVMax= 3.35D-05 + + Cycle 46 Pass 1 IDiag 3: + E= 89.1509503398793 Delta-E= 0.000000005720 Rises=F Damp=F + DIIS: error= 8.50D-06 at cycle 46 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.50D-06 + ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D+00 0.292D+00 0.153D-01 0.141D+00-0.178D+00-0.124D+00 + Coeff-Com: 0.245D+00-0.116D+00 0.207D+00-0.995D-01 0.240D+00-0.714D+00 + Coeff-Com: 0.175D+00-0.226D+00 0.307D+00 0.372D+00-0.164D+00-0.466D-01 + Coeff-Com: -0.195D+00 0.119D+01 + Coeff: -0.319D+00 0.292D+00 0.153D-01 0.141D+00-0.178D+00-0.124D+00 + Coeff: 0.245D+00-0.116D+00 0.207D+00-0.995D-01 0.240D+00-0.714D+00 + Coeff: 0.175D+00-0.226D+00 0.307D+00 0.372D+00-0.164D+00-0.466D-01 + Coeff: -0.195D+00 0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.43D-07 MaxDP=4.15D-05 DE= 5.72D-09 OVMax= 7.43D-05 + + Cycle 47 Pass 1 IDiag 3: + E= 89.1509503179523 Delta-E= -0.000000021927 Rises=F Damp=F + DIIS: error= 8.56D-06 at cycle 47 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.50D-06 + ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D+00 0.684D+00-0.285D-01 0.180D+00-0.185D+00-0.658D-01 + Coeff-Com: 0.216D+00-0.153D+00-0.624D-01 0.197D+00 0.993D+00-0.136D+01 + Coeff-Com: 0.154D+00-0.557D+00 0.420D+00 0.534D+00-0.302D+00 0.255D-01 + Coeff-Com: 0.383D+01-0.283D+01 + Coeff: -0.682D+00 0.684D+00-0.285D-01 0.180D+00-0.185D+00-0.658D-01 + Coeff: 0.216D+00-0.153D+00-0.624D-01 0.197D+00 0.993D+00-0.136D+01 + Coeff: 0.154D+00-0.557D+00 0.420D+00 0.534D+00-0.302D+00 0.255D-01 + Coeff: 0.383D+01-0.283D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=1.14D-04 DE=-2.19D-08 OVMax= 2.04D-04 + + Cycle 48 Pass 1 IDiag 3: + E= 89.1509503795614 Delta-E= 0.000000061609 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 48 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.47D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D+00-0.415D+00 0.567D-01 0.160D+00-0.205D+00 0.804D-01 + Coeff-Com: -0.380D-03-0.736D-01 0.137D+00 0.104D+00 0.711D+00-0.133D+01 + Coeff-Com: 0.189D-01-0.236D+00 0.264D+00 0.884D+00-0.440D+00-0.593D-01 + Coeff-Com: -0.815D+00 0.183D+01 + Coeff: 0.323D+00-0.415D+00 0.567D-01 0.160D+00-0.205D+00 0.804D-01 + Coeff: -0.380D-03-0.736D-01 0.137D+00 0.104D+00 0.711D+00-0.133D+01 + Coeff: 0.189D-01-0.236D+00 0.264D+00 0.884D+00-0.440D+00-0.593D-01 + Coeff: -0.815D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.71D-05 DE= 6.16D-08 OVMax= 8.04D-05 + + Cycle 49 Pass 1 IDiag 3: + E= 89.1509504171927 Delta-E= 0.000000037631 Rises=F Damp=F + DIIS: error= 8.33D-06 at cycle 49 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.33D-06 + ErrMax= 8.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.864D+00 0.891D+00-0.474D-01 0.153D+00-0.105D+00-0.321D+00 + Coeff-Com: 0.397D+00-0.169D+00 0.314D+00-0.138D+00-0.130D+00-0.233D+00 + Coeff-Com: 0.178D+00-0.315D+00 0.554D+00 0.154D+00-0.388D+00 0.423D-01 + Coeff-Com: -0.115D+01 0.218D+01 + Coeff: -0.864D+00 0.891D+00-0.474D-01 0.153D+00-0.105D+00-0.321D+00 + Coeff: 0.397D+00-0.169D+00 0.314D+00-0.138D+00-0.130D+00-0.233D+00 + Coeff: 0.178D+00-0.315D+00 0.554D+00 0.154D+00-0.388D+00 0.423D-01 + Coeff: -0.115D+01 0.218D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.70D-07 MaxDP=6.38D-05 DE= 3.76D-08 OVMax= 6.68D-05 + + Cycle 50 Pass 1 IDiag 3: + E= 89.1509504434935 Delta-E= 0.000000026301 Rises=F Damp=F + DIIS: error= 8.25D-06 at cycle 50 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.25D-06 + ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+00-0.243D+00 0.582D-01 0.273D-01-0.979D-01-0.895D-01 + Coeff-Com: 0.131D+00-0.784D-01 0.508D+00-0.251D+00-0.626D+00-0.839D-01 + Coeff-Com: -0.108D+00 0.272D+00 0.420D+00 0.398D+00-0.448D+00-0.507D-02 + Coeff-Com: -0.505D+00 0.153D+01 + Coeff: 0.188D+00-0.243D+00 0.582D-01 0.273D-01-0.979D-01-0.895D-01 + Coeff: 0.131D+00-0.784D-01 0.508D+00-0.251D+00-0.626D+00-0.839D-01 + Coeff: -0.108D+00 0.272D+00 0.420D+00 0.398D+00-0.448D+00-0.507D-02 + Coeff: -0.505D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.18D-07 MaxDP=4.78D-05 DE= 2.63D-08 OVMax= 8.04D-05 + + Cycle 51 Pass 1 IDiag 3: + E= 89.1509504379310 Delta-E= -0.000000005562 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 51 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.25D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-01-0.569D-01 0.149D-01 0.848D-01-0.924D-01-0.151D+00 + Coeff-Com: 0.200D+00-0.103D+00 0.339D+00-0.151D+00-0.179D+00-0.279D+00 + Coeff-Com: -0.999D-02-0.792D-01 0.449D+00 0.379D+00-0.333D+00-0.895D-01 + Coeff-Com: 0.528D+00 0.505D+00 + Coeff: 0.255D-01-0.569D-01 0.149D-01 0.848D-01-0.924D-01-0.151D+00 + Coeff: 0.200D+00-0.103D+00 0.339D+00-0.151D+00-0.179D+00-0.279D+00 + Coeff: -0.999D-02-0.792D-01 0.449D+00 0.379D+00-0.333D+00-0.895D-01 + Coeff: 0.528D+00 0.505D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=2.63D-05 DE=-5.56D-09 OVMax= 4.71D-05 + + Cycle 52 Pass 1 IDiag 3: + E= 89.1509504274954 Delta-E= -0.000000010436 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 52 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.27D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-02-0.320D-01-0.269D-02 0.117D+00-0.943D-01-0.184D+00 + Coeff-Com: 0.235D+00-0.111D+00 0.249D+00-0.108D+00 0.967D-01-0.459D+00 + Coeff-Com: 0.353D-01-0.228D+00 0.438D+00 0.348D+00-0.238D+00-0.847D-01 + Coeff-Com: 0.792D+00 0.221D+00 + Coeff: 0.785D-02-0.320D-01-0.269D-02 0.117D+00-0.943D-01-0.184D+00 + Coeff: 0.235D+00-0.111D+00 0.249D+00-0.108D+00 0.967D-01-0.459D+00 + Coeff: 0.353D-01-0.228D+00 0.438D+00 0.348D+00-0.238D+00-0.847D-01 + Coeff: 0.792D+00 0.221D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=2.53D-05 DE=-1.04D-08 OVMax= 4.17D-05 + + Cycle 53 Pass 1 IDiag 3: + E= 89.1509504134492 Delta-E= -0.000000014046 Rises=F Damp=F + DIIS: error= 8.31D-06 at cycle 53 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.27D-06 + ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01-0.804D-01 0.562D-02 0.150D+00-0.112D+00-0.195D+00 + Coeff-Com: 0.238D+00-0.108D+00 0.229D+00-0.100D+00 0.352D+00-0.769D+00 + Coeff-Com: 0.138D+00-0.356D+00 0.376D+00 0.500D+00-0.217D+00-0.942D-01 + Coeff-Com: 0.206D+01-0.106D+01 + Coeff: 0.428D-01-0.804D-01 0.562D-02 0.150D+00-0.112D+00-0.195D+00 + Coeff: 0.238D+00-0.108D+00 0.229D+00-0.100D+00 0.352D+00-0.769D+00 + Coeff: 0.138D+00-0.356D+00 0.376D+00 0.500D+00-0.217D+00-0.942D-01 + Coeff: 0.206D+01-0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-07 MaxDP=1.43D-05 DE=-1.40D-08 OVMax= 1.27D-05 + + Cycle 54 Pass 1 IDiag 3: + E= 89.1509504184569 Delta-E= 0.000000005008 Rises=F Damp=F + DIIS: error= 8.30D-06 at cycle 54 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.30D-06 + ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-01-0.204D-02 0.293D-01 0.121D+00-0.151D+00-0.150D+00 + Coeff-Com: 0.232D+00-0.914D-01 0.306D+00-0.175D+00-0.270D-01-0.671D+00 + Coeff-Com: 0.370D+00-0.294D+00 0.301D+00 0.530D+00-0.175D+00-0.116D+00 + Coeff-Com: 0.851D-01 0.917D+00 + Coeff: -0.388D-01-0.204D-02 0.293D-01 0.121D+00-0.151D+00-0.150D+00 + Coeff: 0.232D+00-0.914D-01 0.306D+00-0.175D+00-0.270D-01-0.671D+00 + Coeff: 0.370D+00-0.294D+00 0.301D+00 0.530D+00-0.175D+00-0.116D+00 + Coeff: 0.851D-01 0.917D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=4.99D-05 DE= 5.01D-09 OVMax= 8.71D-05 + + Cycle 55 Pass 1 IDiag 3: + E= 89.1509503999014 Delta-E= -0.000000018556 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 55 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.30D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D+00 0.119D+00 0.545D-01 0.199D+00-0.276D+00-0.978D-01 + Coeff-Com: 0.224D+00-0.868D-01 0.415D+00-0.203D+00-0.743D-01-0.141D+01 + Coeff-Com: 0.787D+00-0.347D+00 0.418D+00 0.829D+00-0.304D+00-0.740D-01 + Coeff-Com: 0.415D+01-0.314D+01 + Coeff: -0.188D+00 0.119D+00 0.545D-01 0.199D+00-0.276D+00-0.978D-01 + Coeff: 0.224D+00-0.868D-01 0.415D+00-0.203D+00-0.743D-01-0.141D+01 + Coeff: 0.787D+00-0.347D+00 0.418D+00 0.829D+00-0.304D+00-0.740D-01 + Coeff: 0.415D+01-0.314D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.40D-04 DE=-1.86D-08 OVMax= 2.42D-04 + + Cycle 56 Pass 1 IDiag 3: + E= 89.1509504860924 Delta-E= 0.000000086191 Rises=F Damp=F + DIIS: error= 8.17D-06 at cycle 56 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.17D-06 + ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D+00-0.628D+00 0.179D-01 0.196D+00-0.107D+00-0.109D-02 + Coeff-Com: -0.646D-02-0.994D-01-0.650D-01 0.301D+00 0.112D+01-0.121D+01 + Coeff-Com: 0.143D+00-0.881D+00 0.325D+00 0.816D+00-0.387D+00-0.944D-01 + Coeff-Com: -0.212D+00 0.122D+01 + Coeff: 0.551D+00-0.628D+00 0.179D-01 0.196D+00-0.107D+00-0.109D-02 + Coeff: -0.646D-02-0.994D-01-0.650D-01 0.301D+00 0.112D+01-0.121D+01 + Coeff: 0.143D+00-0.881D+00 0.325D+00 0.816D+00-0.387D+00-0.944D-01 + Coeff: -0.212D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=2.44D-05 DE= 8.62D-08 OVMax= 2.15D-05 + + Cycle 57 Pass 1 IDiag 3: + E= 89.1509504728629 Delta-E= -0.000000013230 Rises=F Damp=F + DIIS: error= 8.21D-06 at cycle 57 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.17D-06 + ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D+00 0.314D+00 0.207D-01 0.990D-01-0.156D+00-0.194D+00 + Coeff-Com: 0.293D+00-0.928D-01 0.420D+00-0.282D+00-0.233D+00-0.549D+00 + Coeff-Com: 0.260D+00-0.323D-01 0.334D+00 0.513D+00-0.216D+00-0.203D+00 + Coeff-Com: -0.257D+00 0.130D+01 + Coeff: -0.336D+00 0.314D+00 0.207D-01 0.990D-01-0.156D+00-0.194D+00 + Coeff: 0.293D+00-0.928D-01 0.420D+00-0.282D+00-0.233D+00-0.549D+00 + Coeff: 0.260D+00-0.323D-01 0.334D+00 0.513D+00-0.216D+00-0.203D+00 + Coeff: -0.257D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.76D-07 MaxDP=6.45D-05 DE=-1.32D-08 OVMax= 1.18D-04 + + Cycle 58 Pass 1 IDiag 3: + E= 89.1509504748665 Delta-E= 0.000000002004 Rises=F Damp=F + DIIS: error= 8.20D-06 at cycle 58 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.20D-06 + ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.580D+00 0.559D+00 0.270D-01 0.113D+00-0.198D+00-0.162D+00 + Coeff-Com: 0.273D+00-0.849D-01 0.389D+00-0.242D+00 0.401D+00-0.141D+01 + Coeff-Com: 0.377D+00-0.538D-01 0.282D+00 0.734D+00-0.173D+00-0.308D+00 + Coeff-Com: 0.215D+01-0.109D+01 + Coeff: -0.580D+00 0.559D+00 0.270D-01 0.113D+00-0.198D+00-0.162D+00 + Coeff: 0.273D+00-0.849D-01 0.389D+00-0.242D+00 0.401D+00-0.141D+01 + Coeff: 0.377D+00-0.538D-01 0.282D+00 0.734D+00-0.173D+00-0.308D+00 + Coeff: 0.215D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.18D-07 MaxDP=5.48D-05 DE= 2.00D-09 OVMax= 9.05D-05 + + Cycle 59 Pass 1 IDiag 3: + E= 89.1509505064705 Delta-E= 0.000000031604 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 59 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00 0.193D+00 0.205D-01 0.553D-01-0.129D+00-0.125D+00 + Coeff-Com: 0.243D+00-0.112D+00 0.385D+00-0.203D+00-0.317D+00-0.257D+00 + Coeff-Com: 0.451D-01 0.708D-01 0.540D+00 0.208D+00-0.282D+00-0.144D+00 + Coeff-Com: -0.707D+00 0.173D+01 + Coeff: -0.215D+00 0.193D+00 0.205D-01 0.553D-01-0.129D+00-0.125D+00 + Coeff: 0.243D+00-0.112D+00 0.385D+00-0.203D+00-0.317D+00-0.257D+00 + Coeff: 0.451D-01 0.708D-01 0.540D+00 0.208D+00-0.282D+00-0.144D+00 + Coeff: -0.707D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=7.81D-06 DE= 3.16D-08 OVMax= 1.38D-05 + + Cycle 60 Pass 1 IDiag 3: + E= 89.1509505075273 Delta-E= 0.000000001057 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 60 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.169D+00 0.223D-02 0.189D+00-0.172D+00-0.203D+00 + Coeff-Com: 0.279D+00-0.812D-01 0.198D+00-0.109D+00 0.446D+00-0.112D+01 + Coeff-Com: 0.489D+00-0.664D+00 0.317D+00 0.761D+00-0.125D+00-0.185D+00 + Coeff-Com: -0.551D+00 0.156D+01 + Coeff: -0.201D+00 0.169D+00 0.223D-02 0.189D+00-0.172D+00-0.203D+00 + Coeff: 0.279D+00-0.812D-01 0.198D+00-0.109D+00 0.446D+00-0.112D+01 + Coeff: 0.489D+00-0.664D+00 0.317D+00 0.761D+00-0.125D+00-0.185D+00 + Coeff: -0.551D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.18D-07 MaxDP=6.45D-05 DE= 1.06D-09 OVMax= 1.18D-04 + + Cycle 61 Pass 1 IDiag 1: + E= 89.1509505092072 Delta-E= 0.000000001680 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 61 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D+00 0.645D+00-0.114D-01 0.178D+00-0.224D+00-0.204D+00 + Coeff-Com: 0.359D+00-0.114D+00 0.260D+00-0.163D+00 0.469D+00-0.161D+01 + Coeff-Com: 0.654D+00-0.493D+00 0.540D+00 0.640D+00-0.119D+00-0.180D+00 + Coeff-Com: 0.211D+01-0.109D+01 + Coeff: -0.651D+00 0.645D+00-0.114D-01 0.178D+00-0.224D+00-0.204D+00 + Coeff: 0.359D+00-0.114D+00 0.260D+00-0.163D+00 0.469D+00-0.161D+01 + Coeff: 0.654D+00-0.493D+00 0.540D+00 0.640D+00-0.119D+00-0.180D+00 + Coeff: 0.211D+01-0.109D+01 + RMSDP=6.97D-07 MaxDP=6.11D-05 DE= 1.68D-09 OVMax= 1.18D-04 + + Cycle 62 Pass 1 IDiag 3: + E= 89.1509505275635 Delta-E= 0.000000018356 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 62 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.02D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D+00 0.447D+00 0.408D-01 0.156D+00-0.296D+00-0.113D+00 + Coeff-Com: 0.292D+00-0.701D-01 0.518D+00-0.309D+00-0.246D+00-0.148D+01 + Coeff-Com: 0.908D+00-0.137D+00 0.373D+00 0.777D+00-0.136D+00-0.239D+00 + Coeff-Com: -0.126D+01 0.227D+01 + Coeff: -0.495D+00 0.447D+00 0.408D-01 0.156D+00-0.296D+00-0.113D+00 + Coeff: 0.292D+00-0.701D-01 0.518D+00-0.309D+00-0.246D+00-0.148D+01 + Coeff: 0.908D+00-0.137D+00 0.373D+00 0.777D+00-0.136D+00-0.239D+00 + Coeff: -0.126D+01 0.227D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=6.92D-05 DE= 1.84D-08 OVMax= 6.13D-05 + + Cycle 63 Pass 1 IDiag 3: + E= 89.1509505606182 Delta-E= 0.000000033055 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 63 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.02D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.367D+00-0.649D-02 0.190D+00-0.753D-01-0.182D+00 + Coeff-Com: 0.175D+00-0.908D-01 0.413D-01 0.136D+00 0.524D+00 0.264D+00 + Coeff-Com: -0.379D+00-0.101D+01 0.289D+00 0.640D+00-0.281D+00-0.211D+00 + Coeff-Com: -0.499D+00 0.152D+01 + Coeff: 0.321D+00-0.367D+00-0.649D-02 0.190D+00-0.753D-01-0.182D+00 + Coeff: 0.175D+00-0.908D-01 0.413D-01 0.136D+00 0.524D+00 0.264D+00 + Coeff: -0.379D+00-0.101D+01 0.289D+00 0.640D+00-0.281D+00-0.211D+00 + Coeff: -0.499D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=3.02D-05 DE= 3.31D-08 OVMax= 4.88D-05 + + Cycle 64 Pass 1 IDiag 3: + E= 89.1509505428057 Delta-E= -0.000000017812 Rises=F Damp=F + DIIS: error= 8.05D-06 at cycle 64 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.02D-06 + ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D+00-0.225D+00 0.787D-02 0.157D+00-0.103D+00-0.169D+00 + Coeff-Com: 0.197D+00-0.813D-01 0.171D+00-0.393D-02 0.196D+00-0.271D-01 + Coeff-Com: -0.839D-01-0.696D+00 0.281D+00 0.641D+00-0.246D+00-0.222D+00 + Coeff-Com: 0.877D+00 0.149D+00 + Coeff: 0.181D+00-0.225D+00 0.787D-02 0.157D+00-0.103D+00-0.169D+00 + Coeff: 0.197D+00-0.813D-01 0.171D+00-0.393D-02 0.196D+00-0.271D-01 + Coeff: -0.839D-01-0.696D+00 0.281D+00 0.641D+00-0.246D+00-0.222D+00 + Coeff: 0.877D+00 0.149D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=1.68D-05 DE=-1.78D-08 OVMax= 2.82D-05 + + Cycle 65 Pass 1 IDiag 3: + E= 89.1509505345939 Delta-E= -0.000000008212 Rises=F Damp=F + DIIS: error= 8.08D-06 at cycle 65 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.05D-06 + ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-01 0.398D-01 0.307D-01 0.413D-01-0.875D-01-0.174D+00 + Coeff-Com: 0.240D+00-0.606D-01 0.402D+00-0.214D+00-0.643D+00 0.269D+00 + Coeff-Com: -0.258D+00 0.203D+00 0.918D-01 0.585D+00-0.312D+00-0.111D+00 + Coeff-Com: 0.319D+01-0.217D+01 + Coeff: -0.653D-01 0.398D-01 0.307D-01 0.413D-01-0.875D-01-0.174D+00 + Coeff: 0.240D+00-0.606D-01 0.402D+00-0.214D+00-0.643D+00 0.269D+00 + Coeff: -0.258D+00 0.203D+00 0.918D-01 0.585D+00-0.312D+00-0.111D+00 + Coeff: 0.319D+01-0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=9.14D-06 DE=-8.21D-09 OVMax= 1.40D-05 + + Cycle 66 Pass 1 IDiag 3: + E= 89.1509505402273 Delta-E= 0.000000005633 Rises=F Damp=F + DIIS: error= 8.03D-06 at cycle 66 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.03D-06 + ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01 0.215D-01-0.216D-01 0.158D+00-0.113D+00-0.211D+00 + Coeff-Com: 0.234D+00-0.736D-01 0.197D+00-0.877D-01 0.895D+00-0.136D+01 + Coeff-Com: 0.115D+01-0.184D+01 0.756D+00 0.623D+00-0.877D-01-0.217D+00 + Coeff-Com: -0.522D+01 0.623D+01 + Coeff: -0.413D-01 0.215D-01-0.216D-01 0.158D+00-0.113D+00-0.211D+00 + Coeff: 0.234D+00-0.736D-01 0.197D+00-0.877D-01 0.895D+00-0.136D+01 + Coeff: 0.115D+01-0.184D+01 0.756D+00 0.623D+00-0.877D-01-0.217D+00 + Coeff: -0.522D+01 0.623D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.94D-07 MaxDP=7.60D-05 DE= 5.63D-09 OVMax= 7.86D-05 + + Cycle 67 Pass 1 IDiag 3: + E= 89.1509505686909 Delta-E= 0.000000028464 Rises=F Damp=F + DIIS: error= 7.81D-06 at cycle 67 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.81D-06 + ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+01-0.118D+01 0.481D-01 0.309D-01 0.318D-01-0.158D+00 + Coeff-Com: 0.963D-01-0.423D-01 0.298D+00-0.759D-01-0.457D+00 0.144D+01 + Coeff-Com: -0.151D+01 0.141D+00 0.230D-01 0.696D+00-0.444D+00-0.680D-01 + Coeff-Com: -0.881D+00 0.190D+01 + Coeff: 0.111D+01-0.118D+01 0.481D-01 0.309D-01 0.318D-01-0.158D+00 + Coeff: 0.963D-01-0.423D-01 0.298D+00-0.759D-01-0.457D+00 0.144D+01 + Coeff: -0.151D+01 0.141D+00 0.230D-01 0.696D+00-0.444D+00-0.680D-01 + Coeff: -0.881D+00 0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.93D-05 DE= 2.85D-08 OVMax= 6.41D-05 + + Cycle 68 Pass 1 IDiag 3: + E= 89.1509505473350 Delta-E= -0.000000021356 Rises=F Damp=F + DIIS: error= 7.87D-06 at cycle 68 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.81D-06 + ErrMax= 7.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.438D+00-0.465D+00 0.119D-01 0.427D-01-0.558D-02-0.210D+00 + Coeff-Com: 0.211D+00-0.697D-01 0.265D+00-0.135D+00-0.248D+00 0.334D+00 + Coeff-Com: -0.283D+00-0.247D+00 0.261D+00 0.453D+00-0.230D+00-0.143D+00 + Coeff-Com: 0.513D+00 0.508D+00 + Coeff: 0.438D+00-0.465D+00 0.119D-01 0.427D-01-0.558D-02-0.210D+00 + Coeff: 0.211D+00-0.697D-01 0.265D+00-0.135D+00-0.248D+00 0.334D+00 + Coeff: -0.283D+00-0.247D+00 0.261D+00 0.453D+00-0.230D+00-0.143D+00 + Coeff: 0.513D+00 0.508D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=2.54D-05 DE=-2.14D-08 OVMax= 3.70D-05 + + Cycle 69 Pass 1 IDiag 3: + E= 89.1509505314416 Delta-E= -0.000000015893 Rises=F Damp=F + DIIS: error= 7.92D-06 at cycle 69 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.87D-06 + ErrMax= 7.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00-0.153D+00-0.392D-01 0.360D-01 0.660D-01-0.350D+00 + Coeff-Com: 0.328D+00-0.107D+00 0.206D+00-0.582D-01-0.181D+00 0.144D+00 + Coeff-Com: 0.180D-01-0.457D+00 0.455D+00 0.821D-01-0.209D+00 0.383D-01 + Coeff-Com: 0.257D+01-0.157D+01 + Coeff: 0.177D+00-0.153D+00-0.392D-01 0.360D-01 0.660D-01-0.350D+00 + Coeff: 0.328D+00-0.107D+00 0.206D+00-0.582D-01-0.181D+00 0.144D+00 + Coeff: 0.180D-01-0.457D+00 0.455D+00 0.821D-01-0.209D+00 0.383D-01 + Coeff: 0.257D+01-0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.02D-07 MaxDP=4.98D-05 DE=-1.59D-08 OVMax= 6.15D-05 + + Cycle 70 Pass 1 IDiag 3: + E= 89.1509505394997 Delta-E= 0.000000008058 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 70 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+01-0.204D+01 0.138D+00 0.386D-01-0.573D-01-0.471D-01 + Coeff-Com: -0.769D-01 0.803D-01 0.547D+00-0.267D+00-0.434D+00-0.615D+00 + Coeff-Com: 0.307D+00 0.170D+00 0.954D-02 0.667D+00-0.220D+00-0.118D+00 + Coeff-Com: -0.273D+01 0.377D+01 + Coeff: 0.188D+01-0.204D+01 0.138D+00 0.386D-01-0.573D-01-0.471D-01 + Coeff: -0.769D-01 0.803D-01 0.547D+00-0.267D+00-0.434D+00-0.615D+00 + Coeff: 0.307D+00 0.170D+00 0.954D-02 0.667D+00-0.220D+00-0.118D+00 + Coeff: -0.273D+01 0.377D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.20D-04 DE= 8.06D-09 OVMax= 1.25D-04 + + Cycle 71 Pass 1 IDiag 3: + E= 89.1509505661470 Delta-E= 0.000000026647 Rises=F Damp=F + DIIS: error= 7.65D-06 at cycle 71 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.65D-06 + ErrMax= 7.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D+00-0.521D+00-0.328D-01 0.777D-01 0.399D-01-0.272D+00 + Coeff-Com: 0.222D+00-0.795D-01 0.200D+00-0.261D-01 0.101D+00 0.147D+00 + Coeff-Com: -0.104D+00-0.599D+00 0.398D+00 0.195D+00-0.293D+00 0.291D-01 + Coeff-Com: 0.172D-01 0.991D+00 + Coeff: 0.511D+00-0.521D+00-0.328D-01 0.777D-01 0.399D-01-0.272D+00 + Coeff: 0.222D+00-0.795D-01 0.200D+00-0.261D-01 0.101D+00 0.147D+00 + Coeff: -0.104D+00-0.599D+00 0.398D+00 0.195D+00-0.293D+00 0.291D-01 + Coeff: 0.172D-01 0.991D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=7.04D-05 DE= 2.66D-08 OVMax= 6.03D-05 + + Cycle 72 Pass 1 IDiag 3: + E= 89.1509505294007 Delta-E= -0.000000036746 Rises=F Damp=F + DIIS: error= 7.74D-06 at cycle 72 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.65D-06 + ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.539D+00-0.547D+00-0.422D-01 0.864D-01 0.502D-01-0.277D+00 + Coeff-Com: 0.218D+00-0.834D-01 0.163D+00 0.211D-01 0.214D+00 0.131D+00 + Coeff-Com: -0.127D+00-0.696D+00 0.424D+00 0.180D+00-0.309D+00 0.469D-01 + Coeff-Com: 0.114D+01-0.138D+00 + Coeff: 0.539D+00-0.547D+00-0.422D-01 0.864D-01 0.502D-01-0.277D+00 + Coeff: 0.218D+00-0.834D-01 0.163D+00 0.211D-01 0.214D+00 0.131D+00 + Coeff: -0.127D+00-0.696D+00 0.424D+00 0.180D+00-0.309D+00 0.469D-01 + Coeff: 0.114D+01-0.138D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.39D-08 MaxDP=6.02D-06 DE=-3.67D-08 OVMax= 1.05D-05 + + Cycle 73 Pass 1 IDiag 3: + E= 89.1509505320555 Delta-E= 0.000000002655 Rises=F Damp=F + DIIS: error= 7.72D-06 at cycle 73 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.72D-06 + ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.694D+00-0.756D+00 0.597D-01 0.663D-01-0.936D-01-0.124D+00 + Coeff-Com: 0.159D+00-0.452D-01 0.250D+00-0.157D+00 0.115D+00-0.649D+00 + Coeff-Com: 0.247D+00-0.242D+00 0.112D+00 0.619D+00-0.927D-01-0.176D+00 + Coeff-Com: -0.408D+00 0.142D+01 + Coeff: 0.694D+00-0.756D+00 0.597D-01 0.663D-01-0.936D-01-0.124D+00 + Coeff: 0.159D+00-0.452D-01 0.250D+00-0.157D+00 0.115D+00-0.649D+00 + Coeff: 0.247D+00-0.242D+00 0.112D+00 0.619D+00-0.927D-01-0.176D+00 + Coeff: -0.408D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=4.84D-05 DE= 2.65D-09 OVMax= 8.54D-05 + + Cycle 74 Pass 1 IDiag 3: + E= 89.1509505240829 Delta-E= -0.000000007973 Rises=F Damp=F + DIIS: error= 7.82D-06 at cycle 74 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.72D-06 + ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.865D+00-0.974D+00 0.173D+00-0.357D-02-0.210D+00-0.168D+00 + Coeff-Com: 0.240D+00 0.257D-01 0.716D+00-0.541D+00-0.244D+00-0.158D+01 + Coeff-Com: 0.267D+00 0.669D+00 0.122D-01 0.922D+00-0.478D-01-0.181D+00 + Coeff-Com: 0.459D+01-0.353D+01 + Coeff: 0.865D+00-0.974D+00 0.173D+00-0.357D-02-0.210D+00-0.168D+00 + Coeff: 0.240D+00 0.257D-01 0.716D+00-0.541D+00-0.244D+00-0.158D+01 + Coeff: 0.267D+00 0.669D+00 0.122D-01 0.922D+00-0.478D-01-0.181D+00 + Coeff: 0.459D+01-0.353D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=1.87D-04 DE=-7.97D-09 OVMax= 1.95D-04 + + Cycle 75 Pass 1 IDiag 3: + E= 89.1509506243028 Delta-E= 0.000000100220 Rises=F Damp=F + DIIS: error= 7.42D-06 at cycle 75 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.42D-06 + ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.948D+00-0.994D+00-0.477D-01 0.184D+00 0.714D-01-0.232D+00 + Coeff-Com: 0.703D-01-0.106D+00 0.100D+00 0.222D+00 0.374D+00 0.330D+00 + Coeff-Com: 0.886D-01-0.165D+01 0.549D+00 0.568D+00-0.517D+00 0.320D-01 + Coeff-Com: -0.223D+00 0.123D+01 + Coeff: 0.948D+00-0.994D+00-0.477D-01 0.184D+00 0.714D-01-0.232D+00 + Coeff: 0.703D-01-0.106D+00 0.100D+00 0.222D+00 0.374D+00 0.330D+00 + Coeff: 0.886D-01-0.165D+01 0.549D+00 0.568D+00-0.517D+00 0.320D-01 + Coeff: -0.223D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.98D-07 MaxDP=7.66D-05 DE= 1.00D-07 OVMax= 6.99D-05 + + Cycle 76 Pass 1 IDiag 3: + E= 89.1509505944287 Delta-E= -0.000000029874 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 76 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.42D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+00-0.385D+00 0.200D-01 0.564D-01-0.436D-01-0.217D+00 + Coeff-Com: 0.224D+00-0.661D-01 0.334D+00-0.173D+00-0.949D-01-0.205D-01 + Coeff-Com: -0.243D+00-0.107D+00 0.156D+00 0.568D+00-0.307D+00-0.879D-01 + Coeff-Com: 0.850D-01 0.944D+00 + Coeff: 0.357D+00-0.385D+00 0.200D-01 0.564D-01-0.436D-01-0.217D+00 + Coeff: 0.224D+00-0.661D-01 0.334D+00-0.173D+00-0.949D-01-0.205D-01 + Coeff: -0.243D+00-0.107D+00 0.156D+00 0.568D+00-0.307D+00-0.879D-01 + Coeff: 0.850D-01 0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=4.89D-05 DE=-2.99D-08 OVMax= 8.49D-05 + + Cycle 77 Pass 1 IDiag 3: + E= 89.1509505866261 Delta-E= -0.000000007803 Rises=F Damp=F + DIIS: error= 7.58D-06 at cycle 77 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.54D-06 + ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D+00-0.298D+00 0.293D-01 0.593D-01-0.657D-01-0.235D+00 + Coeff-Com: 0.256D+00-0.625D-01 0.367D+00-0.208D+00-0.297D-01-0.101D+00 + Coeff-Com: -0.360D+00 0.332D-01 0.481D-01 0.662D+00-0.318D+00-0.776D-01 + Coeff-Com: 0.136D+01-0.331D+00 + Coeff: 0.269D+00-0.298D+00 0.293D-01 0.593D-01-0.657D-01-0.235D+00 + Coeff: 0.256D+00-0.625D-01 0.367D+00-0.208D+00-0.297D-01-0.101D+00 + Coeff: -0.360D+00 0.332D-01 0.481D-01 0.662D+00-0.318D+00-0.776D-01 + Coeff: 0.136D+01-0.331D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=1.17D-05 DE=-7.80D-09 OVMax= 1.89D-05 + + Cycle 78 Pass 1 IDiag 3: + E= 89.1509505938729 Delta-E= 0.000000007247 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 78 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.54D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D+00-0.374D+00 0.165D-01 0.127D+00-0.109D+00-0.246D+00 + Coeff-Com: 0.264D+00-0.580D-01 0.363D+00-0.258D+00 0.263D+00-0.101D+01 + Coeff-Com: 0.842D+00-0.790D+00 0.183D+00 0.777D+00-0.653D-01-0.265D+00 + Coeff-Com: -0.958D+00 0.197D+01 + Coeff: 0.331D+00-0.374D+00 0.165D-01 0.127D+00-0.109D+00-0.246D+00 + Coeff: 0.264D+00-0.580D-01 0.363D+00-0.258D+00 0.263D+00-0.101D+01 + Coeff: 0.842D+00-0.790D+00 0.183D+00 0.777D+00-0.653D-01-0.265D+00 + Coeff: -0.958D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.66D-07 MaxDP=4.10D-05 DE= 7.25D-09 OVMax= 7.15D-05 + + Cycle 79 Pass 1 IDiag 3: + E= 89.1509505925605 Delta-E= -0.000000001312 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 79 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.54D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.139D+00 0.166D-02 0.107D+00-0.160D+00-0.339D+00 + Coeff-Com: 0.386D+00-0.635D-01 0.699D+00-0.487D+00-0.246D+00-0.206D+01 + Coeff-Com: 0.167D+01-0.496D+00 0.502D+00 0.761D+00-0.118D+00-0.161D+00 + Coeff-Com: 0.406D+01-0.305D+01 + Coeff: -0.148D+00 0.139D+00 0.166D-02 0.107D+00-0.160D+00-0.339D+00 + Coeff: 0.386D+00-0.635D-01 0.699D+00-0.487D+00-0.246D+00-0.206D+01 + Coeff: 0.167D+01-0.496D+00 0.502D+00 0.761D+00-0.118D+00-0.161D+00 + Coeff: 0.406D+01-0.305D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=8.82D-05 DE=-1.31D-09 OVMax= 1.52D-04 + + Cycle 80 Pass 1 IDiag 3: + E= 89.1509506216416 Delta-E= 0.000000029081 Rises=F Damp=F + DIIS: error= 7.41D-06 at cycle 80 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.41D-06 + ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.533D+00-0.619D+00 0.444D-01 0.187D+00-0.237D+00-0.126D+00 + Coeff-Com: 0.185D+00-0.314D-01 0.480D+00-0.231D+00 0.414D+00-0.131D+01 + Coeff-Com: 0.488D+00-0.516D+00 0.439D+00 0.678D+00-0.329D+00-0.547D-01 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff: 0.533D+00-0.619D+00 0.444D-01 0.187D+00-0.237D+00-0.126D+00 + Coeff: 0.185D+00-0.314D-01 0.480D+00-0.231D+00 0.414D+00-0.131D+01 + Coeff: 0.488D+00-0.516D+00 0.439D+00 0.678D+00-0.329D+00-0.547D-01 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=3.86D-05 DE= 2.91D-08 OVMax= 7.06D-05 + + Cycle 81 Pass 1 IDiag 3: + E= 89.1509506431084 Delta-E= 0.000000021467 Rises=F Damp=F + DIIS: error= 7.43D-06 at cycle 81 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.41D-06 + ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 9.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D+00 0.450D+00-0.699D-01 0.113D+00-0.556D-01-0.360D+00 + Coeff-Com: 0.403D+00-0.128D+00 0.384D+00-0.210D+00-0.362D-01-0.702D+00 + Coeff-Com: 0.100D+00 0.191D+00 0.179D+00 0.456D+00-0.195D+00-0.121D+00 + Coeff-Com: -0.133D+01 0.234D+01 + Coeff: -0.410D+00 0.450D+00-0.699D-01 0.113D+00-0.556D-01-0.360D+00 + Coeff: 0.403D+00-0.128D+00 0.384D+00-0.210D+00-0.362D-01-0.702D+00 + Coeff: 0.100D+00 0.191D+00 0.179D+00 0.456D+00-0.195D+00-0.121D+00 + Coeff: -0.133D+01 0.234D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.47D-07 MaxDP=4.67D-05 DE= 2.15D-08 OVMax= 4.32D-05 + + Cycle 82 Pass 1 IDiag 3: + E= 89.1509506615885 Delta-E= 0.000000018480 Rises=F Damp=F + DIIS: error= 7.38D-06 at cycle 82 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.38D-06 + ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 9.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D+00-0.865D+00 0.502D-01 0.317D-01-0.501D-01-0.132D+00 + Coeff-Com: 0.129D+00-0.429D-01 0.403D+00-0.209D+00-0.190D+00-0.137D+00 + Coeff-Com: 0.345D+00-0.722D+00 0.483D+00 0.480D+00-0.288D+00-0.104D+00 + Coeff-Com: -0.254D+00 0.127D+01 + Coeff: 0.802D+00-0.865D+00 0.502D-01 0.317D-01-0.501D-01-0.132D+00 + Coeff: 0.129D+00-0.429D-01 0.403D+00-0.209D+00-0.190D+00-0.137D+00 + Coeff: 0.345D+00-0.722D+00 0.483D+00 0.480D+00-0.288D+00-0.104D+00 + Coeff: -0.254D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.82D-07 MaxDP=4.05D-05 DE= 1.85D-08 OVMax= 6.47D-05 + + Cycle 83 Pass 1 IDiag 3: + E= 89.1509506469656 Delta-E= -0.000000014623 Rises=F Damp=F + DIIS: error= 7.51D-06 at cycle 83 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.38D-06 + ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 9.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D+00-0.973D+00 0.559D-01 0.388D-01-0.646D-01-0.119D+00 + Coeff-Com: 0.117D+00-0.381D-01 0.435D+00-0.219D+00-0.170D+00-0.209D+00 + Coeff-Com: 0.398D+00-0.769D+00 0.492D+00 0.529D+00-0.312D+00-0.116D+00 + Coeff-Com: 0.142D+01-0.401D+00 + Coeff: 0.900D+00-0.973D+00 0.559D-01 0.388D-01-0.646D-01-0.119D+00 + Coeff: 0.117D+00-0.381D-01 0.435D+00-0.219D+00-0.170D+00-0.209D+00 + Coeff: 0.398D+00-0.769D+00 0.492D+00 0.529D+00-0.312D+00-0.116D+00 + Coeff: 0.142D+01-0.401D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.32D-05 DE=-1.46D-08 OVMax= 2.04D-05 + + Cycle 84 Pass 1 IDiag 3: + E= 89.1509506532557 Delta-E= 0.000000006290 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 84 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 9.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D+00 0.104D+00-0.207D-01 0.140D+00-0.127D+00-0.228D+00 + Coeff-Com: 0.292D+00-0.851D-01 0.264D+00-0.145D+00 0.457D+00-0.994D+00 + Coeff-Com: 0.336D+00-0.476D+00 0.236D+00 0.644D+00-0.125D+00-0.162D+00 + Coeff-Com: -0.852D+00 0.185D+01 + Coeff: -0.111D+00 0.104D+00-0.207D-01 0.140D+00-0.127D+00-0.228D+00 + Coeff: 0.292D+00-0.851D-01 0.264D+00-0.145D+00 0.457D+00-0.994D+00 + Coeff: 0.336D+00-0.476D+00 0.236D+00 0.644D+00-0.125D+00-0.162D+00 + Coeff: -0.852D+00 0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.00D-07 MaxDP=3.91D-05 DE= 6.29D-09 OVMax= 7.14D-05 + + Cycle 85 Pass 1 IDiag 3: + E= 89.1509506454431 Delta-E= -0.000000007813 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 85 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 9.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D+00 0.875D+00-0.744D-01 0.171D+00-0.145D+00-0.353D+00 + Coeff-Com: 0.457D+00-0.135D+00 0.298D+00-0.163D+00 0.409D+00-0.140D+01 + Coeff-Com: 0.448D+00-0.222D+00 0.329D+00 0.542D+00-0.164D+00-0.316D-01 + Coeff-Com: 0.272D+01-0.173D+01 + Coeff: -0.826D+00 0.875D+00-0.744D-01 0.171D+00-0.145D+00-0.353D+00 + Coeff: 0.457D+00-0.135D+00 0.298D+00-0.163D+00 0.409D+00-0.140D+01 + Coeff: 0.448D+00-0.222D+00 0.329D+00 0.542D+00-0.164D+00-0.316D-01 + Coeff: 0.272D+01-0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=5.02D-05 DE=-7.81D-09 OVMax= 9.17D-05 + + Cycle 86 Pass 1 IDiag 3: + E= 89.1509506580442 Delta-E= 0.000000012601 Rises=F Damp=F + DIIS: error= 7.39D-06 at cycle 86 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.39D-06 + ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 9.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D+00-0.592D+00 0.111D+00 0.110D+00-0.260D+00-0.334D-01 + Coeff-Com: 0.914D-01 0.112D-01 0.650D+00-0.380D+00 0.303D-01-0.148D+01 + Coeff-Com: 0.536D+00-0.485D-01 0.323D+00 0.797D+00-0.269D+00-0.860D-01 + Coeff-Com: -0.211D+01 0.312D+01 + Coeff: 0.481D+00-0.592D+00 0.111D+00 0.110D+00-0.260D+00-0.334D-01 + Coeff: 0.914D-01 0.112D-01 0.650D+00-0.380D+00 0.303D-01-0.148D+01 + Coeff: 0.536D+00-0.485D-01 0.323D+00 0.797D+00-0.269D+00-0.860D-01 + Coeff: -0.211D+01 0.312D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.78D-05 DE= 1.26D-08 OVMax= 8.24D-05 + + Cycle 87 Pass 1 IDiag 3: + E= 89.1509506917491 Delta-E= 0.000000033705 Rises=F Damp=F + DIIS: error= 7.45D-06 at cycle 87 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.39D-06 + ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 9.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D+00 0.189D+00-0.815D-01 0.209D+00-0.650D-01-0.284D+00 + Coeff-Com: 0.296D+00-0.146D+00 0.992D-01 0.885D-01 0.708D+00-0.590D+00 + Coeff-Com: 0.212D+00-0.106D+01 0.427D+00 0.557D+00-0.295D+00-0.989D-01 + Coeff-Com: -0.417D+00 0.143D+01 + Coeff: -0.175D+00 0.189D+00-0.815D-01 0.209D+00-0.650D-01-0.284D+00 + Coeff: 0.296D+00-0.146D+00 0.992D-01 0.885D-01 0.708D+00-0.590D+00 + Coeff: 0.212D+00-0.106D+01 0.427D+00 0.557D+00-0.295D+00-0.989D-01 + Coeff: -0.417D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=2.30D-05 DE= 3.37D-08 OVMax= 3.50D-05 + + Cycle 88 Pass 1 IDiag 3: + E= 89.1509506839584 Delta-E= -0.000000007791 Rises=F Damp=F + DIIS: error= 7.42D-06 at cycle 88 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.42D-06 + ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 9.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D+00-0.346D+00 0.273D-01 0.827D-01-0.883D-01-0.174D+00 + Coeff-Com: 0.200D+00-0.613D-01 0.326D+00-0.170D+00 0.126D+00-0.508D+00 + Coeff-Com: 0.139D+00-0.359D+00 0.301D+00 0.588D+00-0.217D+00-0.193D+00 + Coeff-Com: 0.251D+00 0.770D+00 + Coeff: 0.305D+00-0.346D+00 0.273D-01 0.827D-01-0.883D-01-0.174D+00 + Coeff: 0.200D+00-0.613D-01 0.326D+00-0.170D+00 0.126D+00-0.508D+00 + Coeff: 0.139D+00-0.359D+00 0.301D+00 0.588D+00-0.217D+00-0.193D+00 + Coeff: 0.251D+00 0.770D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.36D-07 MaxDP=4.16D-05 DE=-7.79D-09 OVMax= 7.14D-05 + + Cycle 89 Pass 1 IDiag 3: + E= 89.1509506775683 Delta-E= -0.000000006390 Rises=F Damp=F + DIIS: error= 7.46D-06 at cycle 89 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.42D-06 + ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 9.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.718D+00-0.835D+00 0.159D+00 0.858D-02-0.204D+00-0.539D-01 + Coeff-Com: 0.136D+00 0.523D-02 0.589D+00-0.401D+00 0.934D-01-0.105D+01 + Coeff-Com: -0.676D-01 0.386D+00 0.120D+00 0.829D+00-0.183D+00-0.286D+00 + Coeff-Com: 0.310D+01-0.206D+01 + Coeff: 0.718D+00-0.835D+00 0.159D+00 0.858D-02-0.204D+00-0.539D-01 + Coeff: 0.136D+00 0.523D-02 0.589D+00-0.401D+00 0.934D-01-0.105D+01 + Coeff: -0.676D-01 0.386D+00 0.120D+00 0.829D+00-0.183D+00-0.286D+00 + Coeff: 0.310D+01-0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.70D-07 MaxDP=7.62D-05 DE=-6.39D-09 OVMax= 1.04D-04 + + Cycle 90 Pass 1 IDiag 3: + E= 89.1509507192759 Delta-E= 0.000000041708 Rises=F Damp=F + DIIS: error= 7.40D-06 at cycle 90 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.40D-06 + ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 9.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.321D+00 0.348D+00-0.756D-01 0.147D+00-0.117D-01-0.302D+00 + Coeff-Com: 0.262D+00-0.114D+00 0.258D+00-0.258D-01-0.230D-01-0.537D-01 + Coeff-Com: 0.489D+00-0.115D+01 0.617D+00 0.355D+00-0.380D+00-0.261D-01 + Coeff-Com: -0.913D+00 0.192D+01 + Coeff: -0.321D+00 0.348D+00-0.756D-01 0.147D+00-0.117D-01-0.302D+00 + Coeff: 0.262D+00-0.114D+00 0.258D+00-0.258D-01-0.230D-01-0.537D-01 + Coeff: 0.489D+00-0.115D+01 0.617D+00 0.355D+00-0.380D+00-0.261D-01 + Coeff: -0.913D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=2.34D-05 DE= 4.17D-08 OVMax= 4.33D-05 + + Cycle 91 Pass 1 IDiag 1: + E= 89.1509507267119 Delta-E= 0.000000007436 Rises=F Damp=F + DIIS: error= 7.33D-06 at cycle 91 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.33D-06 + ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 9.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.585D+00-0.668D+00 0.118D+00 0.832D-03-0.147D+00-0.617D-01 + Coeff-Com: 0.132D+00-0.376D-02 0.415D+00-0.290D+00 0.825D-01-0.754D+00 + Coeff-Com: -0.249D+00 0.388D+00 0.151D+00 0.698D+00-0.172D+00-0.258D+00 + Coeff-Com: -0.777D+00 0.181D+01 + Coeff: 0.585D+00-0.668D+00 0.118D+00 0.832D-03-0.147D+00-0.617D-01 + Coeff: 0.132D+00-0.376D-02 0.415D+00-0.290D+00 0.825D-01-0.754D+00 + Coeff: -0.249D+00 0.388D+00 0.151D+00 0.698D+00-0.172D+00-0.258D+00 + Coeff: -0.777D+00 0.181D+01 + RMSDP=1.00D-06 MaxDP=6.83D-05 DE= 7.44D-09 OVMax= 4.33D-05 + + Cycle 92 Pass 1 IDiag 3: + E= 89.1509507437022 Delta-E= 0.000000016990 Rises=F Damp=F + DIIS: error= 7.30D-06 at cycle 92 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.30D-06 + ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 9.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.909D-01 0.849D-01-0.281D-01 0.130D+00-0.872D-01-0.244D+00 + Coeff-Com: 0.280D+00-0.754D-01 0.288D+00-0.148D+00-0.524D-02-0.583D+00 + Coeff-Com: 0.599D+00-0.744D+00 0.425D+00 0.513D+00-0.154D+00-0.172D+00 + Coeff-Com: 0.111D+00 0.902D+00 + Coeff: -0.909D-01 0.849D-01-0.281D-01 0.130D+00-0.872D-01-0.244D+00 + Coeff: 0.280D+00-0.754D-01 0.288D+00-0.148D+00-0.524D-02-0.583D+00 + Coeff: 0.599D+00-0.744D+00 0.425D+00 0.513D+00-0.154D+00-0.172D+00 + Coeff: 0.111D+00 0.902D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=4.27D-05 DE= 1.70D-08 OVMax= 7.45D-05 + + Cycle 93 Pass 1 IDiag 3: + E= 89.1509507324054 Delta-E= -0.000000011297 Rises=F Damp=F + DIIS: error= 7.32D-06 at cycle 93 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.30D-06 + ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-09 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.709D+00 0.749D+00-0.108D+00 0.232D+00-0.126D+00-0.373D+00 + Coeff-Com: 0.436D+00-0.124D+00 0.324D+00-0.142D+00-0.424D-02-0.105D+01 + Coeff-Com: 0.124D+01-0.121D+01 0.661D+00 0.426D+00-0.135D+00-0.919D-01 + Coeff-Com: 0.241D+01-0.140D+01 + Coeff: -0.709D+00 0.749D+00-0.108D+00 0.232D+00-0.126D+00-0.373D+00 + Coeff: 0.436D+00-0.124D+00 0.324D+00-0.142D+00-0.424D-02-0.105D+01 + Coeff: 0.124D+01-0.121D+01 0.661D+00 0.426D+00-0.135D+00-0.919D-01 + Coeff: 0.241D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=4.72D-05 DE=-1.13D-08 OVMax= 7.86D-05 + + Cycle 94 Pass 1 IDiag 3: + E= 89.1509507578749 Delta-E= 0.000000025469 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 94 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.22D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 9.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01-0.113D+01 0.105D+00 0.141D+00-0.139D+00-0.584D-01 + Coeff-Com: 0.213D-01 0.460D-02 0.272D+00-0.331D-01 0.587D+00-0.663D+00 + Coeff-Com: -0.240D+00-0.405D+00 0.233D+00 0.778D+00-0.322D+00-0.173D+00 + Coeff-Com: -0.147D+01 0.249D+01 + Coeff: 0.100D+01-0.113D+01 0.105D+00 0.141D+00-0.139D+00-0.584D-01 + Coeff: 0.213D-01 0.460D-02 0.272D+00-0.331D-01 0.587D+00-0.663D+00 + Coeff: -0.240D+00-0.405D+00 0.233D+00 0.778D+00-0.322D+00-0.173D+00 + Coeff: -0.147D+01 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.60D-07 MaxDP=5.99D-05 DE= 2.55D-08 OVMax= 5.14D-05 + + Cycle 95 Pass 1 IDiag 3: + E= 89.1509507850242 Delta-E= 0.000000027149 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 95 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-09 BMatP= 8.93D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D+00 0.179D+00-0.570D-01 0.134D+00-0.237D-01-0.284D+00 + Coeff-Com: 0.278D+00-0.967D-01 0.190D+00-0.328D-01 0.245D-01-0.441D-01 + Coeff-Com: 0.741D-01-0.631D+00 0.333D+00 0.499D+00-0.255D+00-0.139D+00 + Coeff-Com: -0.109D+00 0.112D+01 + Coeff: -0.164D+00 0.179D+00-0.570D-01 0.134D+00-0.237D-01-0.284D+00 + Coeff: 0.278D+00-0.967D-01 0.190D+00-0.328D-01 0.245D-01-0.441D-01 + Coeff: 0.741D-01-0.631D+00 0.333D+00 0.499D+00-0.255D+00-0.139D+00 + Coeff: -0.109D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=3.43D-05 DE= 2.71D-08 OVMax= 5.44D-05 + + Cycle 96 Pass 1 IDiag 3: + E= 89.1509507688670 Delta-E= -0.000000016157 Rises=F Damp=F + DIIS: error= 7.21D-06 at cycle 96 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.21D-06 + ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 8.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-01 0.555D-01-0.379D-01 0.118D+00-0.303D-01-0.258D+00 + Coeff-Com: 0.253D+00-0.842D-01 0.213D+00-0.581D-01 0.164D-02-0.723D-01 + Coeff-Com: 0.650D-01-0.565D+00 0.322D+00 0.513D+00-0.246D+00-0.155D+00 + Coeff-Com: 0.896D+00 0.122D+00 + Coeff: -0.523D-01 0.555D-01-0.379D-01 0.118D+00-0.303D-01-0.258D+00 + Coeff: 0.253D+00-0.842D-01 0.213D+00-0.581D-01 0.164D-02-0.723D-01 + Coeff: 0.650D-01-0.565D+00 0.322D+00 0.513D+00-0.246D+00-0.155D+00 + Coeff: 0.896D+00 0.122D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.95D-08 MaxDP=8.09D-06 DE=-1.62D-08 OVMax= 1.33D-05 + + Cycle 97 Pass 1 IDiag 3: + E= 89.1509507660530 Delta-E= -0.000000002814 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 97 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.21D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 8.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D+00-0.263D+00 0.251D-01 0.519D-01-0.575D-01-0.177D+00 + Coeff-Com: 0.196D+00-0.447D-01 0.301D+00-0.181D+00-0.136D+00-0.269D+00 + Coeff-Com: 0.138D+00-0.286D+00 0.272D+00 0.558D+00-0.177D+00-0.195D+00 + Coeff-Com: 0.439D+00 0.571D+00 + Coeff: 0.233D+00-0.263D+00 0.251D-01 0.519D-01-0.575D-01-0.177D+00 + Coeff: 0.196D+00-0.447D-01 0.301D+00-0.181D+00-0.136D+00-0.269D+00 + Coeff: 0.138D+00-0.286D+00 0.272D+00 0.558D+00-0.177D+00-0.195D+00 + Coeff: 0.439D+00 0.571D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.61D-07 MaxDP=3.79D-05 DE=-2.81D-09 OVMax= 6.36D-05 + + Cycle 98 Pass 1 IDiag 3: + E= 89.1509507507672 Delta-E= -0.000000015286 Rises=F Damp=F + DIIS: error= 7.27D-06 at cycle 98 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 8.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.616D+00 0.886D-01 0.116D+00-0.185D+00-0.103D+00 + Coeff-Com: 0.140D+00-0.499D-02 0.422D+00-0.221D+00 0.152D+00-0.101D+01 + Coeff-Com: 0.173D+00-0.542D-01 0.151D+00 0.862D+00-0.246D+00-0.195D+00 + Coeff-Com: 0.397D+01-0.296D+01 + Coeff: 0.522D+00-0.616D+00 0.886D-01 0.116D+00-0.185D+00-0.103D+00 + Coeff: 0.140D+00-0.499D-02 0.422D+00-0.221D+00 0.152D+00-0.101D+01 + Coeff: 0.173D+00-0.542D-01 0.151D+00 0.862D+00-0.246D+00-0.195D+00 + Coeff: 0.397D+01-0.296D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=9.85D-05 DE=-1.53D-08 OVMax= 1.62D-04 + + Cycle 99 Pass 1 IDiag 3: + E= 89.1509508070221 Delta-E= 0.000000056255 Rises=F Damp=F + DIIS: error= 7.14D-06 at cycle 99 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.14D-06 + ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D+00-0.537D+00-0.363D-01 0.208D+00-0.711D-01-0.179D+00 + Coeff-Com: 0.162D+00-0.754D-01 0.278D-01 0.158D+00 0.770D+00-0.785D+00 + Coeff-Com: 0.142D+00-0.892D+00 0.366D+00 0.652D+00-0.275D+00-0.140D+00 + Coeff-Com: -0.330D+00 0.134D+01 + Coeff: 0.497D+00-0.537D+00-0.363D-01 0.208D+00-0.711D-01-0.179D+00 + Coeff: 0.162D+00-0.754D-01 0.278D-01 0.158D+00 0.770D+00-0.785D+00 + Coeff: 0.142D+00-0.892D+00 0.366D+00 0.652D+00-0.275D+00-0.140D+00 + Coeff: -0.330D+00 0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=9.80D-06 DE= 5.63D-08 OVMax= 1.54D-05 + + Cycle 100 Pass 1 IDiag 3: + E= 89.1509508030158 Delta-E= -0.000000004006 Rises=F Damp=F + DIIS: error= 7.12D-06 at cycle 100 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.12D-06 + ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.140D+00 0.337D-01 0.590D-01-0.926D-01-0.175D+00 + Coeff-Com: 0.210D+00-0.309D-01 0.351D+00-0.241D+00-0.141D+00-0.410D+00 + Coeff-Com: 0.177D+00-0.196D+00 0.256D+00 0.624D+00-0.144D+00-0.273D+00 + Coeff-Com: -0.304D+00 0.133D+01 + Coeff: 0.108D+00-0.140D+00 0.337D-01 0.590D-01-0.926D-01-0.175D+00 + Coeff: 0.210D+00-0.309D-01 0.351D+00-0.241D+00-0.141D+00-0.410D+00 + Coeff: 0.177D+00-0.196D+00 0.256D+00 0.624D+00-0.144D+00-0.273D+00 + Coeff: -0.304D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.78D-07 MaxDP=5.14D-05 DE=-4.01D-09 OVMax= 8.83D-05 + + Cycle 101 Pass 1 IDiag 3: + E= 89.1509508027348 Delta-E= -0.000000000281 Rises=F Damp=F + DIIS: error= 7.11D-06 at cycle 101 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.11D-06 + ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.568D-01 0.501D-01 0.770D-01-0.167D+00-0.154D+00 + Coeff-Com: 0.235D+00-0.248D-01 0.386D+00-0.270D+00 0.284D+00-0.106D+01 + Coeff-Com: 0.962D-01 0.145D-01 0.225D+00 0.726D+00-0.851D-01-0.332D+00 + Coeff-Com: 0.216D+01-0.112D+01 + Coeff: 0.143D-01-0.568D-01 0.501D-01 0.770D-01-0.167D+00-0.154D+00 + Coeff: 0.235D+00-0.248D-01 0.386D+00-0.270D+00 0.284D+00-0.106D+01 + Coeff: 0.962D-01 0.145D-01 0.225D+00 0.726D+00-0.851D-01-0.332D+00 + Coeff: 0.216D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.77D-07 MaxDP=4.40D-05 DE=-2.81D-10 OVMax= 7.03D-05 + + Cycle 102 Pass 1 IDiag 3: + E= 89.1509508241406 Delta-E= 0.000000021406 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 102 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D+00 0.242D+00-0.166D-01 0.484D-01-0.841D-01-0.194D+00 + Coeff-Com: 0.273D+00-0.676D-01 0.389D+00-0.244D+00-0.518D+00-0.150D-01 + Coeff-Com: 0.231D+00-0.145D+00 0.424D+00 0.286D+00-0.211D+00-0.177D+00 + Coeff-Com: -0.806D+00 0.182D+01 + Coeff: -0.235D+00 0.242D+00-0.166D-01 0.484D-01-0.841D-01-0.194D+00 + Coeff: 0.273D+00-0.676D-01 0.389D+00-0.244D+00-0.518D+00-0.150D-01 + Coeff: 0.231D+00-0.145D+00 0.424D+00 0.286D+00-0.211D+00-0.177D+00 + Coeff: -0.806D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=7.34D-06 DE= 2.14D-08 OVMax= 1.14D-05 + + Cycle 103 Pass 1 IDiag 3: + E= 89.1509508241024 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 103 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00-0.247D+00 0.103D-01 0.819D-01-0.642D-01-0.185D+00 + Coeff-Com: 0.209D+00-0.462D-01 0.191D+00-0.130D+00 0.245D+00-0.549D+00 + Coeff-Com: 0.264D+00-0.606D+00 0.286D+00 0.669D+00-0.988D-01-0.267D+00 + Coeff-Com: -0.403D+00 0.142D+01 + Coeff: 0.222D+00-0.247D+00 0.103D-01 0.819D-01-0.642D-01-0.185D+00 + Coeff: 0.209D+00-0.462D-01 0.191D+00-0.130D+00 0.245D+00-0.549D+00 + Coeff: 0.264D+00-0.606D+00 0.286D+00 0.669D+00-0.988D-01-0.267D+00 + Coeff: -0.403D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=4.70D-05 DE=-3.82D-11 OVMax= 7.98D-05 + + Cycle 104 Pass 1 IDiag 3: + E= 89.1509508153895 Delta-E= -0.000000008713 Rises=F Damp=F + DIIS: error= 7.06D-06 at cycle 104 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.06D-06 + ErrMax= 7.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 8.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00 0.203D+00 0.736D-02 0.114D+00-0.149D+00-0.199D+00 + Coeff-Com: 0.278D+00-0.530D-01 0.271D+00-0.185D+00 0.348D+00-0.108D+01 + Coeff-Com: 0.464D+00-0.559D+00 0.463D+00 0.605D+00-0.103D+00-0.226D+00 + Coeff-Com: 0.270D+01-0.168D+01 + Coeff: -0.215D+00 0.203D+00 0.736D-02 0.114D+00-0.149D+00-0.199D+00 + Coeff: 0.278D+00-0.530D-01 0.271D+00-0.185D+00 0.348D+00-0.108D+01 + Coeff: 0.464D+00-0.559D+00 0.463D+00 0.605D+00-0.103D+00-0.226D+00 + Coeff: 0.270D+01-0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=6.81D-05 DE=-8.71D-09 OVMax= 1.14D-04 + + Cycle 105 Pass 1 IDiag 3: + E= 89.1509508428690 Delta-E= 0.000000027479 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 105 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.99D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D+00-0.423D+00 0.214D-01 0.160D+00-0.130D+00-0.162D+00 + Coeff-Com: 0.186D+00-0.591D-01 0.271D+00-0.940D-01 0.154D+00-0.617D+00 + Coeff-Com: 0.363D+00-0.583D+00 0.244D+00 0.760D+00-0.253D+00-0.220D+00 + Coeff-Com: -0.783D+00 0.180D+01 + Coeff: 0.365D+00-0.423D+00 0.214D-01 0.160D+00-0.130D+00-0.162D+00 + Coeff: 0.186D+00-0.591D-01 0.271D+00-0.940D-01 0.154D+00-0.617D+00 + Coeff: 0.363D+00-0.583D+00 0.244D+00 0.760D+00-0.253D+00-0.220D+00 + Coeff: -0.783D+00 0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.17D-05 DE= 2.75D-08 OVMax= 1.84D-05 + + Cycle 106 Pass 1 IDiag 3: + E= 89.1509508528825 Delta-E= 0.000000010014 Rises=F Damp=F + DIIS: error= 7.01D-06 at cycle 106 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.99D-06 + ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D+00 0.175D+00-0.216D-01 0.332D-01-0.206D-01-0.212D+00 + Coeff-Com: 0.246D+00-0.609D-01 0.198D+00-0.125D+00 0.905D-01-0.217D+00 + Coeff-Com: -0.150D-01-0.353D+00 0.415D+00 0.351D+00-0.116D+00-0.226D+00 + Coeff-Com: -0.877D+00 0.189D+01 + Coeff: -0.158D+00 0.175D+00-0.216D-01 0.332D-01-0.206D-01-0.212D+00 + Coeff: 0.246D+00-0.609D-01 0.198D+00-0.125D+00 0.905D-01-0.217D+00 + Coeff: -0.150D-01-0.353D+00 0.415D+00 0.351D+00-0.116D+00-0.226D+00 + Coeff: -0.877D+00 0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.21D-07 MaxDP=3.23D-05 DE= 1.00D-08 OVMax= 5.31D-05 + + Cycle 107 Pass 1 IDiag 3: + E= 89.1509508493009 Delta-E= -0.000000003582 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 107 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 8.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.119D+00-0.576D-02 0.683D-01-0.424D-01-0.193D+00 + Coeff-Com: 0.213D+00-0.569D-01 0.217D+00-0.117D+00 0.535D-01-0.247D+00 + Coeff-Com: 0.119D+00-0.462D+00 0.334D+00 0.515D+00-0.160D+00-0.244D+00 + Coeff-Com: 0.988D+00 0.313D-01 + Coeff: 0.108D+00-0.119D+00-0.576D-02 0.683D-01-0.424D-01-0.193D+00 + Coeff: 0.213D+00-0.569D-01 0.217D+00-0.117D+00 0.535D-01-0.247D+00 + Coeff: 0.119D+00-0.462D+00 0.334D+00 0.515D+00-0.160D+00-0.244D+00 + Coeff: 0.988D+00 0.313D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=1.39D-05 DE=-3.58D-09 OVMax= 1.57D-05 + + Cycle 108 Pass 1 IDiag 3: + E= 89.1509508418594 Delta-E= -0.000000007441 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 108 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.96D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 8.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.666D+00-0.709D+00 0.130D-01 0.570D-01 0.488D-02-0.133D+00 + Coeff-Com: 0.800D-01-0.250D-01 0.230D+00-0.679D-01-0.310D+00 0.234D+00 + Coeff-Com: 0.433D-01-0.553D+00 0.325D+00 0.559D+00-0.279D+00-0.155D+00 + Coeff-Com: 0.262D+01-0.160D+01 + Coeff: 0.666D+00-0.709D+00 0.130D-01 0.570D-01 0.488D-02-0.133D+00 + Coeff: 0.800D-01-0.250D-01 0.230D+00-0.679D-01-0.310D+00 0.234D+00 + Coeff: 0.433D-01-0.553D+00 0.325D+00 0.559D+00-0.279D+00-0.155D+00 + Coeff: 0.262D+01-0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=1.28D-05 DE=-7.44D-09 OVMax= 1.83D-05 + + Cycle 109 Pass 1 IDiag 3: + E= 89.1509508411064 Delta-E= -0.000000000753 Rises=F Damp=F + DIIS: error= 7.00D-06 at cycle 109 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.99D-06 + ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 8.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-02 0.178D-01-0.359D-01 0.815D-01-0.330D-02-0.245D+00 + Coeff-Com: 0.248D+00-0.675D-01 0.102D+00-0.752D-01 0.307D+00-0.455D+00 + Coeff-Com: 0.309D+00-0.750D+00 0.356D+00 0.515D+00-0.880D-01-0.217D+00 + Coeff-Com: -0.150D+01 0.250D+01 + Coeff: -0.713D-02 0.178D-01-0.359D-01 0.815D-01-0.330D-02-0.245D+00 + Coeff: 0.248D+00-0.675D-01 0.102D+00-0.752D-01 0.307D+00-0.455D+00 + Coeff: 0.309D+00-0.750D+00 0.356D+00 0.515D+00-0.880D-01-0.217D+00 + Coeff: -0.150D+01 0.250D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.11D-05 DE=-7.53D-10 OVMax= 7.82D-05 + + Cycle 110 Pass 1 IDiag 3: + E= 89.1509508249746 Delta-E= -0.000000016132 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 110 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01-0.692D-01-0.196D-01 0.733D-01-0.227D-01-0.221D+00 + Coeff-Com: 0.229D+00-0.570D-01 0.185D+00-0.127D+00 0.672D-01-0.285D+00 + Coeff-Com: 0.280D+00-0.625D+00 0.344D+00 0.518D+00-0.110D+00-0.239D+00 + Coeff-Com: 0.123D+01-0.214D+00 + Coeff: 0.680D-01-0.692D-01-0.196D-01 0.733D-01-0.227D-01-0.221D+00 + Coeff: 0.229D+00-0.570D-01 0.185D+00-0.127D+00 0.672D-01-0.285D+00 + Coeff: 0.280D+00-0.625D+00 0.344D+00 0.518D+00-0.110D+00-0.239D+00 + Coeff: 0.123D+01-0.214D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=2.26D-05 DE=-1.61D-08 OVMax= 3.05D-05 + + Cycle 111 Pass 1 IDiag 3: + E= 89.1509508289264 Delta-E= 0.000000003952 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 111 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.96D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D+00-0.505D+00 0.386D-01-0.226D-01 0.279D-01-0.169D+00 + Coeff-Com: 0.155D+00-0.413D-01 0.258D+00-0.201D+00-0.241D+00 0.918D-01 + Coeff-Com: 0.371D-01-0.319D+00 0.223D+00 0.583D+00-0.151D+00-0.252D+00 + Coeff-Com: 0.134D+01-0.332D+00 + Coeff: 0.474D+00-0.505D+00 0.386D-01-0.226D-01 0.279D-01-0.169D+00 + Coeff: 0.155D+00-0.413D-01 0.258D+00-0.201D+00-0.241D+00 0.918D-01 + Coeff: 0.371D-01-0.319D+00 0.223D+00 0.583D+00-0.151D+00-0.252D+00 + Coeff: 0.134D+01-0.332D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.31D-07 MaxDP=6.28D-05 DE= 3.95D-09 OVMax= 9.11D-05 + + Cycle 112 Pass 1 IDiag 3: + E= 89.1509508027875 Delta-E= -0.000000026139 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 112 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.98D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 8.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D+00-0.446D+00 0.233D-01 0.505D-01-0.330D-01-0.175D+00 + Coeff-Com: 0.166D+00-0.283D-01 0.289D+00-0.200D+00-0.110D+00-0.180D+00 + Coeff-Com: 0.180D+00-0.385D+00 0.191D+00 0.633D+00-0.141D+00-0.250D+00 + Coeff-Com: 0.159D+01-0.585D+00 + Coeff: 0.408D+00-0.446D+00 0.233D-01 0.505D-01-0.330D-01-0.175D+00 + Coeff: 0.166D+00-0.283D-01 0.289D+00-0.200D+00-0.110D+00-0.180D+00 + Coeff: 0.180D+00-0.385D+00 0.191D+00 0.633D+00-0.141D+00-0.250D+00 + Coeff: 0.159D+01-0.585D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.42D-07 MaxDP=6.28D-05 DE=-2.61D-08 OVMax= 8.44D-05 + + Cycle 113 Pass 1 IDiag 3: + E= 89.1509508243280 Delta-E= 0.000000021540 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 113 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 8.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D+00-0.110D+00-0.618D-02 0.338D-01-0.525D-02-0.211D+00 + Coeff-Com: 0.224D+00-0.536D-01 0.207D+00-0.173D+00-0.958D-01-0.663D-01 + Coeff-Com: 0.207D+00-0.509D+00 0.286D+00 0.477D+00-0.729D-01-0.245D+00 + Coeff-Com: 0.184D+00 0.820D+00 + Coeff: 0.109D+00-0.110D+00-0.618D-02 0.338D-01-0.525D-02-0.211D+00 + Coeff: 0.224D+00-0.536D-01 0.207D+00-0.173D+00-0.958D-01-0.663D-01 + Coeff: 0.207D+00-0.509D+00 0.286D+00 0.477D+00-0.729D-01-0.245D+00 + Coeff: 0.184D+00 0.820D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.09D-07 MaxDP=5.05D-05 DE= 2.15D-08 OVMax= 7.58D-05 + + Cycle 114 Pass 1 IDiag 3: + E= 89.1509507973606 Delta-E= -0.000000026967 Rises=F Damp=F + DIIS: error= 7.08D-06 at cycle 114 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.05D-06 + ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 8.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.214D-01-0.382D-01 0.984D-01-0.275D-01-0.244D+00 + Coeff-Com: 0.259D+00-0.746D-01 0.172D+00-0.889D-01 0.130D+00-0.184D+00 + Coeff-Com: 0.130D+00-0.635D+00 0.359D+00 0.437D+00-0.111D+00-0.187D+00 + Coeff-Com: 0.219D+01-0.119D+01 + Coeff: -0.153D-01 0.214D-01-0.382D-01 0.984D-01-0.275D-01-0.244D+00 + Coeff: 0.259D+00-0.746D-01 0.172D+00-0.889D-01 0.130D+00-0.184D+00 + Coeff: 0.130D+00-0.635D+00 0.359D+00 0.437D+00-0.111D+00-0.187D+00 + Coeff: 0.219D+01-0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.69D-07 MaxDP=6.79D-05 DE=-2.70D-08 OVMax= 1.05D-04 + + Cycle 115 Pass 1 IDiag 3: + E= 89.1509508278941 Delta-E= 0.000000030534 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 115 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 8.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D+00-0.452D+00 0.210D-01 0.108D+00-0.970D-01-0.139D+00 + Coeff-Com: 0.152D+00-0.102D-01 0.231D+00-0.145D+00 0.209D+00-0.493D+00 + Coeff-Com: 0.936D-01-0.374D+00 0.159D+00 0.666D+00-0.876D-01-0.256D+00 + Coeff-Com: -0.694D+00 0.170D+01 + Coeff: 0.404D+00-0.452D+00 0.210D-01 0.108D+00-0.970D-01-0.139D+00 + Coeff: 0.152D+00-0.102D-01 0.231D+00-0.145D+00 0.209D+00-0.493D+00 + Coeff: 0.936D-01-0.374D+00 0.159D+00 0.666D+00-0.876D-01-0.256D+00 + Coeff: -0.694D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=2.34D-05 DE= 3.05D-08 OVMax= 2.11D-05 + + Cycle 116 Pass 1 IDiag 3: + E= 89.1509508366462 Delta-E= 0.000000008752 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 116 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 8.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D+00-0.197D+00-0.277D-02 0.462D-01-0.226D-01-0.176D+00 + Coeff-Com: 0.193D+00-0.493D-01 0.208D+00-0.155D+00-0.943D-01-0.122D+00 + Coeff-Com: 0.306D+00-0.572D+00 0.263D+00 0.540D+00-0.746D-01-0.291D+00 + Coeff-Com: 0.548D-01 0.960D+00 + Coeff: 0.185D+00-0.197D+00-0.277D-02 0.462D-01-0.226D-01-0.176D+00 + Coeff: 0.193D+00-0.493D-01 0.208D+00-0.155D+00-0.943D-01-0.122D+00 + Coeff: 0.306D+00-0.572D+00 0.263D+00 0.540D+00-0.746D-01-0.291D+00 + Coeff: 0.548D-01 0.960D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=3.94D-05 DE= 8.75D-09 OVMax= 6.41D-05 + + Cycle 117 Pass 1 IDiag 3: + E= 89.1509508209792 Delta-E= -0.000000015667 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 117 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.02D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 8.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.648D-01 0.589D-01-0.311D-01 0.123D+00-0.923D-01-0.167D+00 + Coeff-Com: 0.215D+00-0.656D-01 0.210D+00-0.977D-01 0.639D-01-0.537D+00 + Coeff-Com: 0.567D+00-0.733D+00 0.337D+00 0.561D+00-0.963D-01-0.269D+00 + Coeff-Com: 0.309D+01-0.207D+01 + Coeff: -0.648D-01 0.589D-01-0.311D-01 0.123D+00-0.923D-01-0.167D+00 + Coeff: 0.215D+00-0.656D-01 0.210D+00-0.977D-01 0.639D-01-0.537D+00 + Coeff: 0.567D+00-0.733D+00 0.337D+00 0.561D+00-0.963D-01-0.269D+00 + Coeff: 0.309D+01-0.207D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=7.51D-05 DE=-1.57D-08 OVMax= 1.20D-04 + + Cycle 118 Pass 1 IDiag 3: + E= 89.1509508611771 Delta-E= 0.000000040198 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 118 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 8.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.758D+00-0.827D+00 0.142D-01 0.156D+00-0.816D-01-0.703D-01 + Coeff-Com: 0.502D-01-0.179D-01 0.648D-01 0.520D-01 0.431D+00-0.373D+00 + Coeff-Com: 0.661D-01-0.700D+00 0.218D+00 0.680D+00-0.180D+00-0.258D+00 + Coeff-Com: -0.562D+00 0.158D+01 + Coeff: 0.758D+00-0.827D+00 0.142D-01 0.156D+00-0.816D-01-0.703D-01 + Coeff: 0.502D-01-0.179D-01 0.648D-01 0.520D-01 0.431D+00-0.373D+00 + Coeff: 0.661D-01-0.700D+00 0.218D+00 0.680D+00-0.180D+00-0.258D+00 + Coeff: -0.562D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=1.46D-05 DE= 4.02D-08 OVMax= 1.24D-05 + + Cycle 119 Pass 1 IDiag 3: + E= 89.1509508674799 Delta-E= 0.000000006303 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 119 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 8.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D+00 0.198D+00-0.187D-01 0.248D-01-0.531D-02-0.259D+00 + Coeff-Com: 0.291D+00-0.739D-01 0.261D+00-0.222D+00-0.151D+00-0.656D-01 + Coeff-Com: 0.135D+00-0.360D+00 0.306D+00 0.469D+00-0.102D+00-0.267D+00 + Coeff-Com: -0.691D+00 0.171D+01 + Coeff: -0.180D+00 0.198D+00-0.187D-01 0.248D-01-0.531D-02-0.259D+00 + Coeff: 0.291D+00-0.739D-01 0.261D+00-0.222D+00-0.151D+00-0.656D-01 + Coeff: 0.135D+00-0.360D+00 0.306D+00 0.469D+00-0.102D+00-0.267D+00 + Coeff: -0.691D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.09D-07 MaxDP=3.93D-05 DE= 6.30D-09 OVMax= 6.44D-05 + + Cycle 120 Pass 1 IDiag 3: + E= 89.1509508628142 Delta-E= -0.000000004666 Rises=F Damp=F + DIIS: error= 6.90D-06 at cycle 120 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.90D-06 + ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 8.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.880D-01 0.919D-01-0.196D-01 0.726D-01-0.507D-01-0.221D+00 + Coeff-Com: 0.266D+00-0.642D-01 0.210D+00-0.163D+00 0.991D-01-0.342D+00 + Coeff-Com: 0.184D+00-0.433D+00 0.288D+00 0.529D+00-0.882D-01-0.298D+00 + Coeff-Com: 0.167D+01-0.644D+00 + Coeff: -0.880D-01 0.919D-01-0.196D-01 0.726D-01-0.507D-01-0.221D+00 + Coeff: 0.266D+00-0.642D-01 0.210D+00-0.163D+00 0.991D-01-0.342D+00 + Coeff: 0.184D+00-0.433D+00 0.288D+00 0.529D+00-0.882D-01-0.298D+00 + Coeff: 0.167D+01-0.644D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=1.77D-05 DE=-4.67D-09 OVMax= 2.63D-05 + + Cycle 121 Pass 1 IDiag 1: + E= 89.1509508675326 Delta-E= 0.000000004718 Rises=F Damp=F + DIIS: error= 6.89D-06 at cycle 121 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.89D-06 + ErrMax= 6.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 8.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D+00-0.303D+00 0.168D-01 0.286D-01-0.205D-01-0.177D+00 + Coeff-Com: 0.187D+00-0.415D-01 0.269D+00-0.203D+00-0.237D+00 0.615D-02 + Coeff-Com: 0.221D+00-0.471D+00 0.289D+00 0.518D+00-0.137D+00-0.238D+00 + Coeff-Com: -0.101D+00 0.111D+01 + Coeff: 0.280D+00-0.303D+00 0.168D-01 0.286D-01-0.205D-01-0.177D+00 + Coeff: 0.187D+00-0.415D-01 0.269D+00-0.203D+00-0.237D+00 0.615D-02 + Coeff: 0.221D+00-0.471D+00 0.289D+00 0.518D+00-0.137D+00-0.238D+00 + Coeff: -0.101D+00 0.111D+01 + RMSDP=4.60D-07 MaxDP=3.63D-05 DE= 4.72D-09 OVMax= 2.63D-05 + + Cycle 122 Pass 1 IDiag 3: + E= 89.1509508509471 Delta-E= -0.000000016586 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 122 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.89D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D+00-0.559D+00 0.445D-01 0.200D-03-0.196D-01-0.150D+00 + Coeff-Com: 0.144D+00-0.250D-01 0.400D+00-0.290D+00-0.547D+00 0.224D+00 + Coeff-Com: 0.201D+00-0.333D+00 0.331D+00 0.471D+00-0.213D+00-0.209D+00 + Coeff-Com: 0.268D+01-0.167D+01 + Coeff: 0.513D+00-0.559D+00 0.445D-01 0.200D-03-0.196D-01-0.150D+00 + Coeff: 0.144D+00-0.250D-01 0.400D+00-0.290D+00-0.547D+00 0.224D+00 + Coeff: 0.201D+00-0.333D+00 0.331D+00 0.471D+00-0.213D+00-0.209D+00 + Coeff: 0.268D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=5.97D-05 DE=-1.66D-08 OVMax= 1.01D-04 + + Cycle 123 Pass 1 IDiag 3: + E= 89.1509508778963 Delta-E= 0.000000026949 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 123 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.835D-01 0.826D-01-0.437D-01 0.166D+00-0.102D+00-0.196D+00 + Coeff-Com: 0.245D+00-0.701D-01 0.101D+00 0.374D-02 0.334D+00-0.772D+00 + Coeff-Com: 0.456D+00-0.717D+00 0.299D+00 0.583D+00-0.157D+00-0.134D+00 + Coeff-Com: -0.966D+00 0.197D+01 + Coeff: -0.835D-01 0.826D-01-0.437D-01 0.166D+00-0.102D+00-0.196D+00 + Coeff: 0.245D+00-0.701D-01 0.101D+00 0.374D-02 0.334D+00-0.772D+00 + Coeff: 0.456D+00-0.717D+00 0.299D+00 0.583D+00-0.157D+00-0.134D+00 + Coeff: -0.966D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=2.13D-05 DE= 2.69D-08 OVMax= 1.92D-05 + + Cycle 124 Pass 1 IDiag 3: + E= 89.1509508886256 Delta-E= 0.000000010729 Rises=F Damp=F + DIIS: error= 6.84D-06 at cycle 124 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.84D-06 + ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-09 BMatP= 8.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D+00-0.581D+00 0.739D-01 0.944D-02-0.604D-01-0.106D+00 + Coeff-Com: 0.108D+00-0.615D-02 0.398D+00-0.272D+00-0.328D+00-0.309D-01 + Coeff-Com: 0.532D-01-0.173D+00 0.193D+00 0.647D+00-0.150D+00-0.318D+00 + Coeff-Com: -0.101D+01 0.204D+01 + Coeff: 0.515D+00-0.581D+00 0.739D-01 0.944D-02-0.604D-01-0.106D+00 + Coeff: 0.108D+00-0.615D-02 0.398D+00-0.272D+00-0.328D+00-0.309D-01 + Coeff: 0.532D-01-0.173D+00 0.193D+00 0.647D+00-0.150D+00-0.318D+00 + Coeff: -0.101D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.78D-05 DE= 1.07D-08 OVMax= 5.36D-05 + + Cycle 125 Pass 1 IDiag 3: + E= 89.1509508979461 Delta-E= 0.000000009321 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 125 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.84D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 8.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D+00-0.276D+00 0.758D-02 0.520D-01-0.245D-01-0.176D+00 + Coeff-Com: 0.179D+00-0.434D-01 0.228D+00-0.133D+00-0.706D-01-0.124D-01 + Coeff-Com: 0.106D+00-0.563D+00 0.285D+00 0.583D+00-0.164D+00-0.253D+00 + Coeff-Com: 0.683D+00 0.339D+00 + Coeff: 0.254D+00-0.276D+00 0.758D-02 0.520D-01-0.245D-01-0.176D+00 + Coeff: 0.179D+00-0.434D-01 0.228D+00-0.133D+00-0.706D-01-0.124D-01 + Coeff: 0.106D+00-0.563D+00 0.285D+00 0.583D+00-0.164D+00-0.253D+00 + Coeff: 0.683D+00 0.339D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=3.56D-05 DE= 9.32D-09 OVMax= 3.04D-05 + + Cycle 126 Pass 1 IDiag 3: + E= 89.1509508812860 Delta-E= -0.000000016660 Rises=F Damp=F + DIIS: error= 6.86D-06 at cycle 126 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.85D-06 + ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 8.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D+00-0.220D+00-0.541D-01 0.777D-01 0.568D-01-0.243D+00 + Coeff-Com: 0.201D+00-0.748D-01 0.548D-01 0.615D-01 0.265D+00 0.440D+00 + Coeff-Com: -0.198D+00-0.115D+01 0.466D+00 0.504D+00-0.263D+00-0.166D+00 + Coeff-Com: 0.194D+01-0.926D+00 + Coeff: 0.230D+00-0.220D+00-0.541D-01 0.777D-01 0.568D-01-0.243D+00 + Coeff: 0.201D+00-0.748D-01 0.548D-01 0.615D-01 0.265D+00 0.440D+00 + Coeff: -0.198D+00-0.115D+01 0.466D+00 0.504D+00-0.263D+00-0.166D+00 + Coeff: 0.194D+01-0.926D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=1.08D-05 DE=-1.67D-08 OVMax= 2.25D-05 + + Cycle 127 Pass 1 IDiag 3: + E= 89.1509508848731 Delta-E= 0.000000003587 Rises=F Damp=F + DIIS: error= 6.83D-06 at cycle 127 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.83D-06 + ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 8.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.959D+00-0.104D+01 0.909D-01 0.114D-01-0.423D-01-0.485D-01 + Coeff-Com: 0.285D-01 0.174D-01 0.193D+00-0.127D+00 0.173D+00-0.735D+00 + Coeff-Com: -0.818D-01 0.193D+00-0.967D-02 0.824D+00-0.693D-01-0.363D+00 + Coeff-Com: -0.217D+01 0.320D+01 + Coeff: 0.959D+00-0.104D+01 0.909D-01 0.114D-01-0.423D-01-0.485D-01 + Coeff: 0.285D-01 0.174D-01 0.193D+00-0.127D+00 0.173D+00-0.735D+00 + Coeff: -0.818D-01 0.193D+00-0.967D-02 0.824D+00-0.693D-01-0.363D+00 + Coeff: -0.217D+01 0.320D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.03D-07 MaxDP=5.15D-05 DE= 3.59D-09 OVMax= 5.02D-05 + + Cycle 128 Pass 1 IDiag 3: + E= 89.1509508972831 Delta-E= 0.000000012410 Rises=F Damp=F + DIIS: error= 6.77D-06 at cycle 128 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.77D-06 + ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.312D+00-0.415D-01 0.670D-01 0.717D-01-0.262D+00 + Coeff-Com: 0.198D+00-0.710D-01 0.179D+00-0.799D-01-0.363D+00 0.765D+00 + Coeff-Com: 0.247D+00-0.122D+01 0.483D+00 0.452D+00-0.277D+00-0.168D+00 + Coeff-Com: -0.371D+00 0.139D+01 + Coeff: 0.313D+00-0.312D+00-0.415D-01 0.670D-01 0.717D-01-0.262D+00 + Coeff: 0.198D+00-0.710D-01 0.179D+00-0.799D-01-0.363D+00 0.765D+00 + Coeff: 0.247D+00-0.122D+01 0.483D+00 0.452D+00-0.277D+00-0.168D+00 + Coeff: -0.371D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.97D-07 MaxDP=4.44D-05 DE= 1.24D-08 OVMax= 4.38D-05 + + Cycle 129 Pass 1 IDiag 3: + E= 89.1509508750705 Delta-E= -0.000000022213 Rises=F Damp=F + DIIS: error= 6.81D-06 at cycle 129 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.77D-06 + ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 8.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D+00-0.343D+00-0.327D-01 0.666D-01 0.565D-01-0.248D+00 + Coeff-Com: 0.192D+00-0.656D-01 0.189D+00-0.857D-01-0.307D+00 0.603D+00 + Coeff-Com: 0.267D+00-0.114D+01 0.453D+00 0.488D+00-0.255D+00-0.195D+00 + Coeff-Com: 0.126D+01-0.244D+00 + Coeff: 0.338D+00-0.343D+00-0.327D-01 0.666D-01 0.565D-01-0.248D+00 + Coeff: 0.192D+00-0.656D-01 0.189D+00-0.857D-01-0.307D+00 0.603D+00 + Coeff: 0.267D+00-0.114D+01 0.453D+00 0.488D+00-0.255D+00-0.195D+00 + Coeff: 0.126D+01-0.244D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.40D-05 DE=-2.22D-08 OVMax= 1.87D-05 + + Cycle 130 Pass 1 IDiag 3: + E= 89.1509508804729 Delta-E= 0.000000005402 Rises=F Damp=F + DIIS: error= 6.80D-06 at cycle 130 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.80D-06 + ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D+00-0.388D+00 0.193D-01 0.400D-02 0.166D-01-0.164D+00 + Coeff-Com: 0.157D+00-0.338D-01 0.171D+00-0.143D+00-0.109D+00 0.531D-01 + Coeff-Com: -0.263D-01-0.310D+00 0.186D+00 0.563D+00-0.103D+00-0.276D+00 + Coeff-Com: 0.225D-01 0.990D+00 + Coeff: 0.370D+00-0.388D+00 0.193D-01 0.400D-02 0.166D-01-0.164D+00 + Coeff: 0.157D+00-0.338D-01 0.171D+00-0.143D+00-0.109D+00 0.531D-01 + Coeff: -0.263D-01-0.310D+00 0.186D+00 0.563D+00-0.103D+00-0.276D+00 + Coeff: 0.225D-01 0.990D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=3.51D-05 DE= 5.40D-09 OVMax= 5.58D-05 + + Cycle 131 Pass 1 IDiag 3: + E= 89.1509508621439 Delta-E= -0.000000018329 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 131 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.80D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 8.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D+00-0.720D+00 0.489D-01 0.633D-01-0.560D-01-0.595D-01 + Coeff-Com: 0.466D-01 0.103D-02 0.899D-01-0.209D-02 0.389D+00-0.342D+00 + Coeff-Com: -0.543D+00 0.806D-01-0.536D-02 0.774D+00-0.193D+00-0.249D+00 + Coeff-Com: 0.363D+01-0.262D+01 + Coeff: 0.662D+00-0.720D+00 0.489D-01 0.633D-01-0.560D-01-0.595D-01 + Coeff: 0.466D-01 0.103D-02 0.899D-01-0.209D-02 0.389D+00-0.342D+00 + Coeff: -0.543D+00 0.806D-01-0.536D-02 0.774D+00-0.193D+00-0.249D+00 + Coeff: 0.363D+01-0.262D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=9.26D-05 DE=-1.83D-08 OVMax= 1.42D-04 + + Cycle 132 Pass 1 IDiag 3: + E= 89.1509509130174 Delta-E= 0.000000050873 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 132 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 8.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D+00-0.716D+00-0.175D-01 0.130D+00 0.310D-02-0.181D+00 + Coeff-Com: 0.118D+00-0.396D-01 0.102D+00 0.339D-01 0.182D+00-0.260D+00 + Coeff-Com: 0.943D-01-0.629D+00 0.275D+00 0.634D+00-0.218D+00-0.202D+00 + Coeff-Com: -0.461D+00 0.147D+01 + Coeff: 0.677D+00-0.716D+00-0.175D-01 0.130D+00 0.310D-02-0.181D+00 + Coeff: 0.118D+00-0.396D-01 0.102D+00 0.339D-01 0.182D+00-0.260D+00 + Coeff: 0.943D-01-0.629D+00 0.275D+00 0.634D+00-0.218D+00-0.202D+00 + Coeff: -0.461D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.13D-05 DE= 5.09D-08 OVMax= 1.35D-05 + + Cycle 133 Pass 1 IDiag 3: + E= 89.1509509184389 Delta-E= 0.000000005421 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 133 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 8.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-01-0.518D-01 0.304D-01-0.199D-01-0.197D-01-0.174D+00 + Coeff-Com: 0.200D+00-0.274D-01 0.280D+00-0.260D+00-0.108D+00-0.170D+00 + Coeff-Com: 0.167D+00-0.365D+00 0.281D+00 0.573D+00-0.750D-01-0.328D+00 + Coeff-Com: -0.952D+00 0.198D+01 + Coeff: 0.418D-01-0.518D-01 0.304D-01-0.199D-01-0.197D-01-0.174D+00 + Coeff: 0.200D+00-0.274D-01 0.280D+00-0.260D+00-0.108D+00-0.170D+00 + Coeff: 0.167D+00-0.365D+00 0.281D+00 0.573D+00-0.750D-01-0.328D+00 + Coeff: -0.952D+00 0.198D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=3.89D-05 DE= 5.42D-09 OVMax= 6.51D-05 + + Cycle 134 Pass 1 IDiag 3: + E= 89.1509509222278 Delta-E= 0.000000003789 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 134 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 7.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D+00-0.264D+00 0.174D-01 0.208D-01-0.139D-01-0.172D+00 + Coeff-Com: 0.175D+00-0.283D-01 0.222D+00-0.173D+00 0.121D-01-0.298D+00 + Coeff-Com: 0.178D+00-0.415D+00 0.284D+00 0.593D+00-0.913D-01-0.319D+00 + Coeff-Com: 0.134D+01-0.312D+00 + Coeff: 0.245D+00-0.264D+00 0.174D-01 0.208D-01-0.139D-01-0.172D+00 + Coeff: 0.175D+00-0.283D-01 0.222D+00-0.173D+00 0.121D-01-0.298D+00 + Coeff: 0.178D+00-0.415D+00 0.284D+00 0.593D+00-0.913D-01-0.319D+00 + Coeff: 0.134D+01-0.312D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.71D-05 DE= 3.79D-09 OVMax= 1.56D-05 + + Cycle 135 Pass 1 IDiag 3: + E= 89.1509509172738 Delta-E= -0.000000004954 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 135 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.67D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 7.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D+00-0.504D+00-0.134D-01 0.559D-01 0.542D-01-0.215D+00 + Coeff-Com: 0.156D+00-0.522D-01 0.161D+00-0.836D-01-0.222D+00 0.457D+00 + Coeff-Com: 0.355D-01-0.731D+00 0.263D+00 0.590D+00-0.224D+00-0.228D+00 + Coeff-Com: 0.114D+01-0.123D+00 + Coeff: 0.485D+00-0.504D+00-0.134D-01 0.559D-01 0.542D-01-0.215D+00 + Coeff: 0.156D+00-0.522D-01 0.161D+00-0.836D-01-0.222D+00 0.457D+00 + Coeff: 0.355D-01-0.731D+00 0.263D+00 0.590D+00-0.224D+00-0.228D+00 + Coeff: 0.114D+01-0.123D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=3.82D-05 DE=-4.95D-09 OVMax= 4.34D-05 + + Cycle 136 Pass 1 IDiag 3: + E= 89.1509508982263 Delta-E= -0.000000019048 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 136 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.69D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 8.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D+00-0.384D+00-0.321D-02 0.290D-01 0.187D-01-0.174D+00 + Coeff-Com: 0.161D+00-0.472D-01 0.229D+00-0.152D+00-0.388D+00 0.209D+00 + Coeff-Com: 0.349D+00-0.589D+00 0.292D+00 0.501D+00-0.160D+00-0.273D+00 + Coeff-Com: 0.177D+01-0.761D+00 + Coeff: 0.367D+00-0.384D+00-0.321D-02 0.290D-01 0.187D-01-0.174D+00 + Coeff: 0.161D+00-0.472D-01 0.229D+00-0.152D+00-0.388D+00 0.209D+00 + Coeff: 0.349D+00-0.589D+00 0.292D+00 0.501D+00-0.160D+00-0.273D+00 + Coeff: 0.177D+01-0.761D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=2.61D-05 DE=-1.90D-08 OVMax= 3.49D-05 + + Cycle 137 Pass 1 IDiag 3: + E= 89.1509509097132 Delta-E= 0.000000011487 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 137 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.74D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 8.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D+00-0.190D+00 0.248D-02-0.792D-02 0.267D-01-0.190D+00 + Coeff-Com: 0.195D+00-0.415D-01 0.183D+00-0.173D+00-0.214D+00 0.144D+00 + Coeff-Com: 0.296D-01-0.337D+00 0.280D+00 0.434D+00-0.859D-01-0.257D+00 + Coeff-Com: 0.247D+00 0.763D+00 + Coeff: 0.191D+00-0.190D+00 0.248D-02-0.792D-02 0.267D-01-0.190D+00 + Coeff: 0.195D+00-0.415D-01 0.183D+00-0.173D+00-0.214D+00 0.144D+00 + Coeff: 0.296D-01-0.337D+00 0.280D+00 0.434D+00-0.859D-01-0.257D+00 + Coeff: 0.247D+00 0.763D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.10D-07 MaxDP=4.45D-05 DE= 1.15D-08 OVMax= 6.18D-05 + + Cycle 138 Pass 1 IDiag 3: + E= 89.1509508866393 Delta-E= -0.000000023074 Rises=F Damp=F + DIIS: error= 6.76D-06 at cycle 138 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.74D-06 + ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 8.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D+00-0.214D+00-0.157D-01 0.437D-01 0.142D-01-0.175D+00 + Coeff-Com: 0.168D+00-0.448D-01 0.652D-01-0.267D-01 0.181D+00 0.239D-01 + Coeff-Com: -0.254D+00-0.374D+00 0.304D+00 0.430D+00-0.127D+00-0.219D+00 + Coeff-Com: 0.242D+01-0.141D+01 + Coeff: 0.214D+00-0.214D+00-0.157D-01 0.437D-01 0.142D-01-0.175D+00 + Coeff: 0.168D+00-0.448D-01 0.652D-01-0.267D-01 0.181D+00 0.239D-01 + Coeff: -0.254D+00-0.374D+00 0.304D+00 0.430D+00-0.127D+00-0.219D+00 + Coeff: 0.242D+01-0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.51D-07 MaxDP=6.44D-05 DE=-2.31D-08 OVMax= 9.77D-05 + + Cycle 139 Pass 1 IDiag 3: + E= 89.1509509172492 Delta-E= 0.000000030610 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 139 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.69D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-09 BMatP= 8.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D+00-0.326D+00 0.925D-02 0.854D-01-0.460D-01-0.208D+00 + Coeff-Com: 0.191D+00-0.121D-01 0.295D+00-0.221D+00-0.263D+00-0.624D-01 + Coeff-Com: 0.260D-01-0.172D+00 0.187D+00 0.569D+00-0.124D+00-0.236D+00 + Coeff-Com: -0.725D+00 0.174D+01 + Coeff: 0.296D+00-0.326D+00 0.925D-02 0.854D-01-0.460D-01-0.208D+00 + Coeff: 0.191D+00-0.121D-01 0.295D+00-0.221D+00-0.263D+00-0.624D-01 + Coeff: 0.260D-01-0.172D+00 0.187D+00 0.569D+00-0.124D+00-0.236D+00 + Coeff: -0.725D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=2.63D-05 DE= 3.06D-08 OVMax= 2.32D-05 + + Cycle 140 Pass 1 IDiag 3: + E= 89.1509509272555 Delta-E= 0.000000010006 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 140 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 8.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D+00-0.298D+00-0.110D-01 0.837D-03 0.428D-01-0.166D+00 + Coeff-Com: 0.158D+00-0.445D-01 0.150D+00-0.100D+00-0.222D+00 0.231D+00 + Coeff-Com: 0.245D+00-0.697D+00 0.356D+00 0.418D+00-0.996D-01-0.279D+00 + Coeff-Com: -0.518D+00 0.154D+01 + Coeff: 0.296D+00-0.298D+00-0.110D-01 0.837D-03 0.428D-01-0.166D+00 + Coeff: 0.158D+00-0.445D-01 0.150D+00-0.100D+00-0.222D+00 0.231D+00 + Coeff: 0.245D+00-0.697D+00 0.356D+00 0.418D+00-0.996D-01-0.279D+00 + Coeff: -0.518D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=3.04D-05 DE= 1.00D-08 OVMax= 4.67D-05 + + Cycle 141 Pass 1 IDiag 3: + E= 89.1509509156986 Delta-E= -0.000000011557 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 141 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.67D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+00-0.155D+00-0.206D-01 0.517D-01-0.409D-02-0.185D+00 + Coeff-Com: 0.186D+00-0.383D-01 0.204D+00-0.126D+00-0.238D+00 0.366D-02 + Coeff-Com: 0.437D+00-0.730D+00 0.387D+00 0.418D+00-0.992D-01-0.262D+00 + Coeff-Com: 0.246D+01-0.144D+01 + Coeff: 0.150D+00-0.155D+00-0.206D-01 0.517D-01-0.409D-02-0.185D+00 + Coeff: 0.186D+00-0.383D-01 0.204D+00-0.126D+00-0.238D+00 0.366D-02 + Coeff: 0.437D+00-0.730D+00 0.387D+00 0.418D+00-0.992D-01-0.262D+00 + Coeff: 0.246D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=3.48D-05 DE=-1.16D-08 OVMax= 5.44D-05 + + Cycle 142 Pass 1 IDiag 3: + E= 89.1509509328962 Delta-E= 0.000000017198 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 142 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-09 BMatP= 8.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D+00-0.600D+00 0.846D-03 0.906D-01-0.345D-01-0.109D+00 + Coeff-Com: 0.111D+00-0.368D-01 0.105D+00-0.139D-01 0.461D-01-0.729D-01 + Coeff-Com: 0.614D-01-0.493D+00 0.233D+00 0.556D+00-0.167D+00-0.257D+00 + Coeff-Com: -0.161D+01 0.263D+01 + Coeff: 0.559D+00-0.600D+00 0.846D-03 0.906D-01-0.345D-01-0.109D+00 + Coeff: 0.111D+00-0.368D-01 0.105D+00-0.139D-01 0.461D-01-0.729D-01 + Coeff: 0.614D-01-0.493D+00 0.233D+00 0.556D+00-0.167D+00-0.257D+00 + Coeff: -0.161D+01 0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.37D-07 MaxDP=2.62D-05 DE= 1.72D-08 OVMax= 3.50D-05 + + Cycle 143 Pass 1 IDiag 3: + E= 89.1509509461985 Delta-E= 0.000000013302 Rises=F Damp=F + DIIS: error= 6.64D-06 at cycle 143 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.64D-06 + ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D+00 0.237D+00-0.290D-01-0.406D-02 0.431D-01-0.262D+00 + Coeff-Com: 0.256D+00-0.571D-01 0.232D+00-0.194D+00-0.131D+00 0.198D+00 + Coeff-Com: -0.118D+00-0.377D+00 0.432D+00 0.298D+00-0.123D+00-0.211D+00 + Coeff-Com: -0.225D+01 0.326D+01 + Coeff: -0.205D+00 0.237D+00-0.290D-01-0.406D-02 0.431D-01-0.262D+00 + Coeff: 0.256D+00-0.571D-01 0.232D+00-0.194D+00-0.131D+00 0.198D+00 + Coeff: -0.118D+00-0.377D+00 0.432D+00 0.298D+00-0.123D+00-0.211D+00 + Coeff: -0.225D+01 0.326D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.66D-07 MaxDP=3.06D-05 DE= 1.33D-08 OVMax= 2.67D-05 + + Cycle 144 Pass 1 IDiag 3: + E= 89.1509509591242 Delta-E= 0.000000012926 Rises=F Damp=F + DIIS: error= 6.56D-06 at cycle 144 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.56D-06 + ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 7.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+01-0.127D+01 0.643D-01-0.568D-01 0.954D-01-0.153D+00 + Coeff-Com: 0.615D-01-0.750D-02 0.313D+00-0.180D+00-0.497D+00 0.805D+00 + Coeff-Com: -0.371D+00-0.408D+00 0.267D+00 0.534D+00-0.230D+00-0.191D+00 + Coeff-Com: -0.235D+01 0.338D+01 + Coeff: 0.120D+01-0.127D+01 0.643D-01-0.568D-01 0.954D-01-0.153D+00 + Coeff: 0.615D-01-0.750D-02 0.313D+00-0.180D+00-0.497D+00 0.805D+00 + Coeff: -0.371D+00-0.408D+00 0.267D+00 0.534D+00-0.230D+00-0.191D+00 + Coeff: -0.235D+01 0.338D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=4.33D-05 DE= 1.29D-08 OVMax= 5.33D-05 + + Cycle 145 Pass 1 IDiag 3: + E= 89.1509509724574 Delta-E= 0.000000013333 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 145 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.53D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01 0.117D-01-0.546D-01-0.184D-02 0.126D+00-0.257D+00 + Coeff-Com: 0.206D+00-0.825D-01 0.299D-01 0.326D-01-0.170D+00 0.413D+00 + Coeff-Com: -0.713D-01-0.537D+00 0.326D+00 0.339D+00-0.264D+00-0.912D-01 + Coeff-Com: -0.568D+00 0.158D+01 + Coeff: 0.301D-01 0.117D-01-0.546D-01-0.184D-02 0.126D+00-0.257D+00 + Coeff: 0.206D+00-0.825D-01 0.299D-01 0.326D-01-0.170D+00 0.413D+00 + Coeff: -0.713D-01-0.537D+00 0.326D+00 0.339D+00-0.264D+00-0.912D-01 + Coeff: -0.568D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=4.35D-05 DE= 1.33D-08 OVMax= 4.82D-05 + + Cycle 146 Pass 1 IDiag 3: + E= 89.1509509569541 Delta-E= -0.000000015503 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 146 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+00-0.576D+00 0.305D-01-0.455D-01 0.674D-01-0.181D+00 + Coeff-Com: 0.138D+00-0.244D-01 0.271D+00-0.205D+00-0.405D+00 0.352D+00 + Coeff-Com: -0.139D+00-0.204D+00 0.293D+00 0.462D+00-0.175D+00-0.237D+00 + Coeff-Com: 0.404D-01 0.984D+00 + Coeff: 0.554D+00-0.576D+00 0.305D-01-0.455D-01 0.674D-01-0.181D+00 + Coeff: 0.138D+00-0.244D-01 0.271D+00-0.205D+00-0.405D+00 0.352D+00 + Coeff: -0.139D+00-0.204D+00 0.293D+00 0.462D+00-0.175D+00-0.237D+00 + Coeff: 0.404D-01 0.984D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=3.29D-05 DE=-1.55D-08 OVMax= 4.95D-05 + + Cycle 147 Pass 1 IDiag 3: + E= 89.1509509489188 Delta-E= -0.000000008035 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 147 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.709D+00-0.748D+00 0.538D-01-0.564D-01 0.588D-01-0.163D+00 + Coeff-Com: 0.117D+00-0.111D-01 0.313D+00-0.239D+00-0.461D+00 0.369D+00 + Coeff-Com: -0.236D+00-0.558D-01 0.254D+00 0.500D+00-0.182D+00-0.250D+00 + Coeff-Com: 0.156D+01-0.528D+00 + Coeff: 0.709D+00-0.748D+00 0.538D-01-0.564D-01 0.588D-01-0.163D+00 + Coeff: 0.117D+00-0.111D-01 0.313D+00-0.239D+00-0.461D+00 0.369D+00 + Coeff: -0.236D+00-0.558D-01 0.254D+00 0.500D+00-0.182D+00-0.250D+00 + Coeff: 0.156D+01-0.528D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.12D-07 MaxDP=1.51D-05 DE=-8.04D-09 OVMax= 2.12D-05 + + Cycle 148 Pass 1 IDiag 3: + E= 89.1509509569041 Delta-E= 0.000000007985 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 148 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D+00-0.174D+00-0.251D-01 0.612D-01 0.892D-02-0.219D+00 + Coeff-Com: 0.203D+00-0.430D-01 0.152D+00-0.131D+00 0.228D+00-0.404D+00 + Coeff-Com: 0.482D+00-0.911D+00 0.318D+00 0.608D+00-0.590D-01-0.279D+00 + Coeff-Com: -0.701D+00 0.171D+01 + Coeff: 0.172D+00-0.174D+00-0.251D-01 0.612D-01 0.892D-02-0.219D+00 + Coeff: 0.203D+00-0.430D-01 0.152D+00-0.131D+00 0.228D+00-0.404D+00 + Coeff: 0.482D+00-0.911D+00 0.318D+00 0.608D+00-0.590D-01-0.279D+00 + Coeff: -0.701D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.68D-07 MaxDP=2.83D-05 DE= 7.99D-09 OVMax= 4.76D-05 + + Cycle 149 Pass 1 IDiag 3: + E= 89.1509509517264 Delta-E= -0.000000005178 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 149 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-01-0.601D-01-0.331D-01 0.383D-01 0.309D-01-0.240D+00 + Coeff-Com: 0.222D+00-0.501D-01 0.179D+00-0.144D+00 0.316D-01-0.270D+00 + Coeff-Com: 0.455D+00-0.824D+00 0.392D+00 0.508D+00-0.862D-01-0.234D+00 + Coeff-Com: 0.151D+01-0.502D+00 + Coeff: 0.731D-01-0.601D-01-0.331D-01 0.383D-01 0.309D-01-0.240D+00 + Coeff: 0.222D+00-0.501D-01 0.179D+00-0.144D+00 0.316D-01-0.270D+00 + Coeff: 0.455D+00-0.824D+00 0.392D+00 0.508D+00-0.862D-01-0.234D+00 + Coeff: 0.151D+01-0.502D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-07 MaxDP=1.50D-05 DE=-5.18D-09 OVMax= 1.42D-05 + + Cycle 150 Pass 1 IDiag 3: + E= 89.1509509479174 Delta-E= -0.000000003809 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 150 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D+00-0.599D+00 0.114D-01 0.585D-03 0.582D-01-0.163D+00 + Coeff-Com: 0.120D+00-0.340D-01 0.144D+00-0.112D+00-0.342D-02 0.271D+00 + Coeff-Com: -0.739D-01-0.553D+00 0.228D+00 0.532D+00-0.132D+00-0.286D+00 + Coeff-Com: 0.153D+01-0.515D+00 + Coeff: 0.574D+00-0.599D+00 0.114D-01 0.585D-03 0.582D-01-0.163D+00 + Coeff: 0.120D+00-0.340D-01 0.144D+00-0.112D+00-0.342D-02 0.271D+00 + Coeff: -0.739D-01-0.553D+00 0.228D+00 0.532D+00-0.132D+00-0.286D+00 + Coeff: 0.153D+01-0.515D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.47D-07 MaxDP=3.38D-05 DE=-3.81D-09 OVMax= 5.32D-05 + + Cycle 151 Pass 1 IDiag 1: + E= 89.1509509342204 Delta-E= -0.000000013697 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 151 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.576D+00-0.636D+00 0.538D-01 0.245D-01-0.369D-01-0.121D+00 + Coeff-Com: 0.981D-01 0.706D-03 0.359D+00-0.272D+00-0.249D+00-0.178D+00 + Coeff-Com: 0.213D+00-0.278D+00 0.179D+00 0.696D+00-0.160D+00-0.285D+00 + Coeff-Com: 0.261D+01-0.159D+01 + Coeff: 0.576D+00-0.636D+00 0.538D-01 0.245D-01-0.369D-01-0.121D+00 + Coeff: 0.981D-01 0.706D-03 0.359D+00-0.272D+00-0.249D+00-0.178D+00 + Coeff: 0.213D+00-0.278D+00 0.179D+00 0.696D+00-0.160D+00-0.285D+00 + Coeff: 0.261D+01-0.159D+01 + RMSDP=7.20D-07 MaxDP=5.11D-05 DE=-1.37D-08 OVMax= 5.32D-05 + + Cycle 152 Pass 1 IDiag 3: + E= 89.1509509582202 Delta-E= 0.000000024000 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 152 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.51D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.229D+00-0.445D-01 0.133D+00-0.614D-01-0.244D+00 + Coeff-Com: 0.259D+00-0.584D-01 0.165D+00-0.578D-01 0.181D+00-0.570D+00 + Coeff-Com: 0.515D+00-0.896D+00 0.396D+00 0.571D+00-0.107D+00-0.196D+00 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff: -0.217D+00 0.229D+00-0.445D-01 0.133D+00-0.614D-01-0.244D+00 + Coeff: 0.259D+00-0.584D-01 0.165D+00-0.578D-01 0.181D+00-0.570D+00 + Coeff: 0.515D+00-0.896D+00 0.396D+00 0.571D+00-0.107D+00-0.196D+00 + Coeff: -0.103D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=2.64D-05 DE= 2.40D-08 OVMax= 2.28D-05 + + Cycle 153 Pass 1 IDiag 3: + E= 89.1509509693497 Delta-E= 0.000000011129 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 153 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 7.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D+00-0.555D+00 0.309D-01 0.295D-01-0.747D-02-0.142D+00 + Coeff-Com: 0.115D+00-0.157D-01 0.242D+00-0.161D+00-0.900D-01 0.599D-02 + Coeff-Com: 0.186D+00-0.563D+00 0.186D+00 0.654D+00-0.122D+00-0.329D+00 + Coeff-Com: -0.195D+00 0.122D+01 + Coeff: 0.514D+00-0.555D+00 0.309D-01 0.295D-01-0.747D-02-0.142D+00 + Coeff: 0.115D+00-0.157D-01 0.242D+00-0.161D+00-0.900D-01 0.599D-02 + Coeff: 0.186D+00-0.563D+00 0.186D+00 0.654D+00-0.122D+00-0.329D+00 + Coeff: -0.195D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=3.19D-05 DE= 1.11D-08 OVMax= 4.91D-05 + + Cycle 154 Pass 1 IDiag 3: + E= 89.1509509607795 Delta-E= -0.000000008570 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 154 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.604D+00-0.665D+00 0.524D-01 0.372D-01-0.460D-01-0.106D+00 + Coeff-Com: 0.837D-01 0.231D-02 0.307D+00-0.200D+00-0.948D-01-0.221D+00 + Coeff-Com: 0.286D+00-0.484D+00 0.175D+00 0.713D+00-0.127D+00-0.341D+00 + Coeff-Com: 0.189D+01-0.866D+00 + Coeff: 0.604D+00-0.665D+00 0.524D-01 0.372D-01-0.460D-01-0.106D+00 + Coeff: 0.837D-01 0.231D-02 0.307D+00-0.200D+00-0.948D-01-0.221D+00 + Coeff: 0.286D+00-0.484D+00 0.175D+00 0.713D+00-0.127D+00-0.341D+00 + Coeff: 0.189D+01-0.866D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.84D-07 MaxDP=2.08D-05 DE=-8.57D-09 OVMax= 3.32D-05 + + Cycle 155 Pass 1 IDiag 3: + E= 89.1509509710168 Delta-E= 0.000000010237 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 155 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.999D-01 0.124D+00-0.440D-01 0.470D-01-0.275D-02-0.195D+00 + Coeff-Com: 0.224D+00-0.606D-01 0.110D+00-0.620D-01 0.152D+00-0.112D+00 + Coeff-Com: 0.122D+00-0.642D+00 0.417D+00 0.375D+00-0.125D+00-0.240D+00 + Coeff-Com: -0.200D+01 0.301D+01 + Coeff: -0.999D-01 0.124D+00-0.440D-01 0.470D-01-0.275D-02-0.195D+00 + Coeff: 0.224D+00-0.606D-01 0.110D+00-0.620D-01 0.152D+00-0.112D+00 + Coeff: 0.122D+00-0.642D+00 0.417D+00 0.375D+00-0.125D+00-0.240D+00 + Coeff: -0.200D+01 0.301D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=8.71D-06 DE= 1.02D-08 OVMax= 1.40D-05 + + Cycle 156 Pass 1 IDiag 3: + E= 89.1509509746729 Delta-E= 0.000000003656 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 156 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 7.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.833D+00-0.899D+00 0.868D-01-0.370D-01-0.779D-02-0.815D-01 + Coeff-Com: 0.628D-01 0.120D-01 0.294D+00-0.243D+00-0.339D+00 0.535D-01 + Coeff-Com: 0.211D-01-0.203D+00 0.113D+00 0.761D+00-0.104D+00-0.346D+00 + Coeff-Com: -0.138D+01 0.240D+01 + Coeff: 0.833D+00-0.899D+00 0.868D-01-0.370D-01-0.779D-02-0.815D-01 + Coeff: 0.628D-01 0.120D-01 0.294D+00-0.243D+00-0.339D+00 0.535D-01 + Coeff: 0.211D-01-0.203D+00 0.113D+00 0.761D+00-0.104D+00-0.346D+00 + Coeff: -0.138D+01 0.240D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=2.69D-05 DE= 3.66D-09 OVMax= 4.70D-05 + + Cycle 157 Pass 1 IDiag 3: + E= 89.1509509753168 Delta-E= 0.000000000644 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 157 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 7.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D+00-0.464D+00 0.256D-01 0.132D-02 0.120D-01-0.151D+00 + Coeff-Com: 0.139D+00-0.237D-01 0.204D+00-0.159D+00-0.131D+00 0.745D-01 + Coeff-Com: 0.707D-01-0.471D+00 0.220D+00 0.614D+00-0.107D+00-0.313D+00 + Coeff-Com: 0.107D+01-0.502D-01 + Coeff: 0.439D+00-0.464D+00 0.256D-01 0.132D-02 0.120D-01-0.151D+00 + Coeff: 0.139D+00-0.237D-01 0.204D+00-0.159D+00-0.131D+00 0.745D-01 + Coeff: 0.707D-01-0.471D+00 0.220D+00 0.614D+00-0.107D+00-0.313D+00 + Coeff: 0.107D+01-0.502D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.74D-05 DE= 6.44D-10 OVMax= 2.45D-05 + + Cycle 158 Pass 1 IDiag 3: + E= 89.1509509649431 Delta-E= -0.000000010374 Rises=F Damp=F + DIIS: error= 6.49D-06 at cycle 158 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 7.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.499D+00-0.497D+00-0.612D-01 0.926D-01 0.810D-01-0.204D+00 + Coeff-Com: 0.146D+00-0.714D-01-0.624D-01 0.138D+00 0.164D+00 0.490D+00 + Coeff-Com: -0.896D-02-0.112D+01 0.340D+00 0.438D+00-0.170D+00-0.209D+00 + Coeff-Com: 0.219D+01-0.118D+01 + Coeff: 0.499D+00-0.497D+00-0.612D-01 0.926D-01 0.810D-01-0.204D+00 + Coeff: 0.146D+00-0.714D-01-0.624D-01 0.138D+00 0.164D+00 0.490D+00 + Coeff: -0.896D-02-0.112D+01 0.340D+00 0.438D+00-0.170D+00-0.209D+00 + Coeff: 0.219D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=1.98D-05 DE=-1.04D-08 OVMax= 4.10D-05 + + Cycle 159 Pass 1 IDiag 3: + E= 89.1509509594207 Delta-E= -0.000000005522 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 159 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 7.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.768D+00-0.818D+00 0.733D-01-0.494D-01 0.466D-01-0.119D+00 + Coeff-Com: 0.797D-01 0.814D-02 0.166D+00-0.158D+00-0.101D+00 0.808D-01 + Coeff-Com: -0.221D+00-0.974D-01 0.880D-01 0.608D+00-0.839D-01-0.289D+00 + Coeff-Com: -0.108D+01 0.209D+01 + Coeff: 0.768D+00-0.818D+00 0.733D-01-0.494D-01 0.466D-01-0.119D+00 + Coeff: 0.797D-01 0.814D-02 0.166D+00-0.158D+00-0.101D+00 0.808D-01 + Coeff: -0.221D+00-0.974D-01 0.880D-01 0.608D+00-0.839D-01-0.289D+00 + Coeff: -0.108D+01 0.209D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.12D-07 MaxDP=3.74D-05 DE=-5.52D-09 OVMax= 5.45D-05 + + Cycle 160 Pass 1 IDiag 3: + E= 89.1509509444486 Delta-E= -0.000000014972 Rises=F Damp=F + DIIS: error= 6.52D-06 at cycle 160 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.526D+00-0.559D+00 0.472D-01-0.243D-01 0.276D-01-0.137D+00 + Coeff-Com: 0.112D+00-0.322D-02 0.188D+00-0.175D+00-0.208D+00 0.888D-01 + Coeff-Com: -0.970D-02-0.245D+00 0.155D+00 0.584D+00-0.963D-01-0.288D+00 + Coeff-Com: 0.144D+01-0.423D+00 + Coeff: 0.526D+00-0.559D+00 0.472D-01-0.243D-01 0.276D-01-0.137D+00 + Coeff: 0.112D+00-0.322D-02 0.188D+00-0.175D+00-0.208D+00 0.888D-01 + Coeff: -0.970D-02-0.245D+00 0.155D+00 0.584D+00-0.963D-01-0.288D+00 + Coeff: 0.144D+01-0.423D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=2.76D-05 DE=-1.50D-08 OVMax= 4.70D-05 + + Cycle 161 Pass 1 IDiag 3: + E= 89.1509509542821 Delta-E= 0.000000009833 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 161 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D+00-0.279D+00-0.789D-03-0.255D-01 0.743D-01-0.208D+00 + Coeff-Com: 0.183D+00-0.456D-01 0.152D+00-0.139D+00-0.179D+00 0.250D+00 + Coeff-Com: 0.136D+00-0.611D+00 0.294D+00 0.457D+00-0.930D-01-0.256D+00 + Coeff-Com: 0.438D+00 0.571D+00 + Coeff: 0.282D+00-0.279D+00-0.789D-03-0.255D-01 0.743D-01-0.208D+00 + Coeff: 0.183D+00-0.456D-01 0.152D+00-0.139D+00-0.179D+00 0.250D+00 + Coeff: 0.136D+00-0.611D+00 0.294D+00 0.457D+00-0.930D-01-0.256D+00 + Coeff: 0.438D+00 0.571D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.28D-07 MaxDP=5.86D-05 DE= 9.83D-09 OVMax= 4.95D-05 + + Cycle 162 Pass 1 IDiag 3: + E= 89.1509509283915 Delta-E= -0.000000025891 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 162 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.50D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D+00-0.463D+00-0.162D-01 0.288D-01 0.678D-01-0.221D+00 + Coeff-Com: 0.165D+00-0.430D-01 0.134D+00-0.718D-01-0.447D-01 0.152D+00 + Coeff-Com: 0.218D+00-0.835D+00 0.334D+00 0.504D+00-0.132D+00-0.240D+00 + Coeff-Com: 0.194D+01-0.929D+00 + Coeff: 0.456D+00-0.463D+00-0.162D-01 0.288D-01 0.678D-01-0.221D+00 + Coeff: 0.165D+00-0.430D-01 0.134D+00-0.718D-01-0.447D-01 0.152D+00 + Coeff: 0.218D+00-0.835D+00 0.334D+00 0.504D+00-0.132D+00-0.240D+00 + Coeff: 0.194D+01-0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.77D-07 MaxDP=4.91D-05 DE=-2.59D-08 OVMax= 5.51D-05 + + Cycle 163 Pass 1 IDiag 3: + E= 89.1509509533489 Delta-E= 0.000000024957 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 163 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D+00-0.382D+00 0.185D-01 0.127D-01 0.595D-02-0.185D+00 + Coeff-Com: 0.178D+00-0.166D-01 0.211D+00-0.201D+00-0.234D+00 0.324D-01 + Coeff-Com: 0.213D+00-0.431D+00 0.211D+00 0.531D+00-0.568D-01-0.280D+00 + Coeff-Com: -0.377D+00 0.139D+01 + Coeff: 0.363D+00-0.382D+00 0.185D-01 0.127D-01 0.595D-02-0.185D+00 + Coeff: 0.178D+00-0.166D-01 0.211D+00-0.201D+00-0.234D+00 0.324D-01 + Coeff: 0.213D+00-0.431D+00 0.211D+00 0.531D+00-0.568D-01-0.280D+00 + Coeff: -0.377D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.91D-05 DE= 2.50D-08 OVMax= 3.50D-05 + + Cycle 164 Pass 1 IDiag 3: + E= 89.1509509468897 Delta-E= -0.000000006459 Rises=F Damp=F + DIIS: error= 6.52D-06 at cycle 164 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.50D-06 + ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D+00-0.328D+00 0.299D-01 0.229D-02-0.538D-02-0.184D+00 + Coeff-Com: 0.177D+00 0.573D-03 0.245D+00-0.242D+00-0.260D+00-0.634D-01 + Coeff-Com: 0.166D+00-0.247D+00 0.190D+00 0.508D+00-0.502D-01-0.252D+00 + Coeff-Com: 0.211D+01-0.111D+01 + Coeff: 0.307D+00-0.328D+00 0.299D-01 0.229D-02-0.538D-02-0.184D+00 + Coeff: 0.177D+00 0.573D-03 0.245D+00-0.242D+00-0.260D+00-0.634D-01 + Coeff: 0.166D+00-0.247D+00 0.190D+00 0.508D+00-0.502D-01-0.252D+00 + Coeff: 0.211D+01-0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=1.65D-05 DE=-6.46D-09 OVMax= 2.73D-05 + + Cycle 165 Pass 1 IDiag 3: + E= 89.1509509442185 Delta-E= -0.000000002671 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 165 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.52D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00-0.290D+00 0.197D-02-0.378D-01 0.719D-01-0.182D+00 + Coeff-Com: 0.161D+00-0.338D-01 0.156D+00-0.139D+00-0.118D+00 0.390D-01 + Coeff-Com: 0.356D+00-0.725D+00 0.282D+00 0.513D+00-0.108D+00-0.252D+00 + Coeff-Com: -0.205D+01 0.306D+01 + Coeff: 0.291D+00-0.290D+00 0.197D-02-0.378D-01 0.719D-01-0.182D+00 + Coeff: 0.161D+00-0.338D-01 0.156D+00-0.139D+00-0.118D+00 0.390D-01 + Coeff: 0.356D+00-0.725D+00 0.282D+00 0.513D+00-0.108D+00-0.252D+00 + Coeff: -0.205D+01 0.306D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.72D-07 MaxDP=4.78D-05 DE=-2.67D-09 OVMax= 6.14D-05 + + Cycle 166 Pass 1 IDiag 3: + E= 89.1509509230436 Delta-E= -0.000000021175 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 166 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.53D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D+00-0.310D+00-0.187D-02-0.174D-02 0.435D-01-0.185D+00 + Coeff-Com: 0.175D+00-0.404D-01 0.161D+00-0.151D+00-0.228D+00 0.173D+00 + Coeff-Com: 0.313D+00-0.688D+00 0.259D+00 0.524D+00-0.667D-01-0.297D+00 + Coeff-Com: 0.135D+01-0.341D+00 + Coeff: 0.306D+00-0.310D+00-0.187D-02-0.174D-02 0.435D-01-0.185D+00 + Coeff: 0.175D+00-0.404D-01 0.161D+00-0.151D+00-0.228D+00 0.173D+00 + Coeff: 0.313D+00-0.688D+00 0.259D+00 0.524D+00-0.667D-01-0.297D+00 + Coeff: 0.135D+01-0.341D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.50D-07 MaxDP=4.61D-05 DE=-2.12D-08 OVMax= 7.17D-05 + + Cycle 167 Pass 1 IDiag 3: + E= 89.1509509352827 Delta-E= 0.000000012239 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 167 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.55D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D+00-0.326D+00 0.196D-01-0.526D-01 0.583D-01-0.159D+00 + Coeff-Com: 0.158D+00-0.344D-01 0.140D+00-0.161D+00-0.112D+00 0.151D+00 + Coeff-Com: 0.961D-01-0.504D+00 0.264D+00 0.472D+00-0.742D-01-0.264D+00 + Coeff-Com: 0.657D+00 0.349D+00 + Coeff: 0.322D+00-0.326D+00 0.196D-01-0.526D-01 0.583D-01-0.159D+00 + Coeff: 0.158D+00-0.344D-01 0.140D+00-0.161D+00-0.112D+00 0.151D+00 + Coeff: 0.961D-01-0.504D+00 0.264D+00 0.472D+00-0.742D-01-0.264D+00 + Coeff: 0.657D+00 0.349D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.28D-07 MaxDP=7.61D-05 DE= 1.22D-08 OVMax= 6.37D-05 + + Cycle 168 Pass 1 IDiag 3: + E= 89.1509509050984 Delta-E= -0.000000030184 Rises=F Damp=F + DIIS: error= 6.65D-06 at cycle 168 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.55D-06 + ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D+00-0.588D+00 0.125D-01 0.464D-02 0.328D-01-0.139D+00 + Coeff-Com: 0.135D+00-0.306D-01 0.878D-01-0.907D-01-0.595D-01 0.218D+00 + Coeff-Com: 0.572D-01-0.622D+00 0.261D+00 0.498D+00-0.696D-01-0.277D+00 + Coeff-Com: 0.145D+01-0.448D+00 + Coeff: 0.565D+00-0.588D+00 0.125D-01 0.464D-02 0.328D-01-0.139D+00 + Coeff: 0.135D+00-0.306D-01 0.878D-01-0.907D-01-0.595D-01 0.218D+00 + Coeff: 0.572D-01-0.622D+00 0.261D+00 0.498D+00-0.696D-01-0.277D+00 + Coeff: 0.145D+01-0.448D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=4.42D-05 DE=-3.02D-08 OVMax= 7.19D-05 + + Cycle 169 Pass 1 IDiag 3: + E= 89.1509509229136 Delta-E= 0.000000017815 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 169 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 7.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+00-0.128D+00 0.107D-02-0.624D-02 0.235D-01-0.177D+00 + Coeff-Com: 0.188D+00-0.367D-01 0.148D+00-0.184D+00-0.203D+00 0.115D-02 + Coeff-Com: 0.283D+00-0.435D+00 0.221D+00 0.455D+00 0.813D-02-0.293D+00 + Coeff-Com: 0.250D+00 0.753D+00 + Coeff: 0.132D+00-0.128D+00 0.107D-02-0.624D-02 0.235D-01-0.177D+00 + Coeff: 0.188D+00-0.367D-01 0.148D+00-0.184D+00-0.203D+00 0.115D-02 + Coeff: 0.283D+00-0.435D+00 0.221D+00 0.455D+00 0.813D-02-0.293D+00 + Coeff: 0.250D+00 0.753D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.10D-07 MaxDP=5.88D-05 DE= 1.78D-08 OVMax= 5.25D-05 + + Cycle 170 Pass 1 IDiag 3: + E= 89.1509508971476 Delta-E= -0.000000025766 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 170 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.59D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 7.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00-0.147D+00-0.155D-01 0.250D-01 0.646D-02-0.159D+00 + Coeff-Com: 0.182D+00-0.454D-01 0.942D-01-0.114D+00-0.140D+00-0.149D+00 + Coeff-Com: 0.261D+00-0.356D+00 0.251D+00 0.424D+00-0.753D-02-0.259D+00 + Coeff-Com: 0.181D+01-0.816D+00 + Coeff: 0.152D+00-0.147D+00-0.155D-01 0.250D-01 0.646D-02-0.159D+00 + Coeff: 0.182D+00-0.454D-01 0.942D-01-0.114D+00-0.140D+00-0.149D+00 + Coeff: 0.261D+00-0.356D+00 0.251D+00 0.424D+00-0.753D-02-0.259D+00 + Coeff: 0.181D+01-0.816D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.40D-07 MaxDP=4.33D-05 DE=-2.58D-08 OVMax= 4.60D-05 + + Cycle 171 Pass 1 IDiag 3: + E= 89.1509509184225 Delta-E= 0.000000021275 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 171 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 8.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D+00-0.635D+00 0.112D-01 0.610D-01 0.542D-02-0.156D+00 + Coeff-Com: 0.128D+00-0.171D-01 0.736D-01-0.825D-01 0.309D+00-0.154D+00 + Coeff-Com: 0.298D+00-0.103D+01 0.208D+00 0.735D+00-0.145D-01-0.346D+00 + Coeff-Com: -0.801D+00 0.181D+01 + Coeff: 0.598D+00-0.635D+00 0.112D-01 0.610D-01 0.542D-02-0.156D+00 + Coeff: 0.128D+00-0.171D-01 0.736D-01-0.825D-01 0.309D+00-0.154D+00 + Coeff: 0.298D+00-0.103D+01 0.208D+00 0.735D+00-0.145D-01-0.346D+00 + Coeff: -0.801D+00 0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=1.45D-05 DE= 2.13D-08 OVMax= 2.57D-05 + + Cycle 172 Pass 1 IDiag 3: + E= 89.1509509196630 Delta-E= 0.000000001241 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 172 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.59D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 7.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D+00-0.440D+00 0.136D-01 0.266D-01 0.164D-01-0.171D+00 + Coeff-Com: 0.154D+00-0.215D-01 0.124D+00-0.149D+00 0.489D-01-0.304D-01 + Coeff-Com: 0.315D+00-0.794D+00 0.187D+00 0.627D+00 0.727D-02-0.342D+00 + Coeff-Com: 0.929D+00 0.809D-01 + Coeff: 0.418D+00-0.440D+00 0.136D-01 0.266D-01 0.164D-01-0.171D+00 + Coeff: 0.154D+00-0.215D-01 0.124D+00-0.149D+00 0.489D-01-0.304D-01 + Coeff: 0.315D+00-0.794D+00 0.187D+00 0.627D+00 0.727D-02-0.342D+00 + Coeff: 0.929D+00 0.809D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.12D-07 MaxDP=3.72D-05 DE= 1.24D-09 OVMax= 3.47D-05 + + Cycle 173 Pass 1 IDiag 3: + E= 89.1509509020434 Delta-E= -0.000000017620 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 173 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.61D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D+00-0.420D+00-0.515D-02 0.863D-01-0.130D-01-0.124D+00 + Coeff-Com: 0.924D-01-0.190D-01 0.897D-01-0.553D-01 0.506D-01-0.107D+00 + Coeff-Com: 0.370D+00-0.774D+00 0.115D+00 0.699D+00-0.657D-01-0.327D+00 + Coeff-Com: 0.287D+01-0.185D+01 + Coeff: 0.394D+00-0.420D+00-0.515D-02 0.863D-01-0.130D-01-0.124D+00 + Coeff: 0.924D-01-0.190D-01 0.897D-01-0.553D-01 0.506D-01-0.107D+00 + Coeff: 0.370D+00-0.774D+00 0.115D+00 0.699D+00-0.657D-01-0.327D+00 + Coeff: 0.287D+01-0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=7.68D-05 DE=-1.76D-08 OVMax= 8.10D-05 + + Cycle 174 Pass 1 IDiag 3: + E= 89.1509509356356 Delta-E= 0.000000033592 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 174 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.57D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.495D+00 0.121D-01 0.537D-01-0.964D-03-0.161D+00 + Coeff-Com: 0.148D+00-0.324D-01 0.123D+00-0.116D+00-0.522D-01 0.656D-01 + Coeff-Com: 0.281D+00-0.705D+00 0.145D+00 0.616D+00-0.353D-01-0.321D+00 + Coeff-Com: 0.270D-02 0.101D+01 + Coeff: 0.467D+00-0.495D+00 0.121D-01 0.537D-01-0.964D-03-0.161D+00 + Coeff: 0.148D+00-0.324D-01 0.123D+00-0.116D+00-0.522D-01 0.656D-01 + Coeff: 0.281D+00-0.705D+00 0.145D+00 0.616D+00-0.353D-01-0.321D+00 + Coeff: 0.270D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=4.22D-05 DE= 3.36D-08 OVMax= 5.14D-05 + + Cycle 175 Pass 1 IDiag 3: + E= 89.1509509153284 Delta-E= -0.000000020307 Rises=F Damp=F + DIIS: error= 6.63D-06 at cycle 175 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.57D-06 + ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D+00-0.691D+00 0.179D-01 0.966D-01-0.189D-01-0.144D+00 + Coeff-Com: 0.111D+00-0.272D-01 0.104D+00-0.580D-01 0.855D-01-0.461D-02 + Coeff-Com: 0.142D+00-0.654D+00 0.117D+00 0.644D+00-0.919D-01-0.275D+00 + Coeff-Com: 0.210D+01-0.109D+01 + Coeff: 0.642D+00-0.691D+00 0.179D-01 0.966D-01-0.189D-01-0.144D+00 + Coeff: 0.111D+00-0.272D-01 0.104D+00-0.580D-01 0.855D-01-0.461D-02 + Coeff: 0.142D+00-0.654D+00 0.117D+00 0.644D+00-0.919D-01-0.275D+00 + Coeff: 0.210D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-07 MaxDP=3.68D-05 DE=-2.03D-08 OVMax= 6.01D-05 + + Cycle 176 Pass 1 IDiag 3: + E= 89.1509509334619 Delta-E= 0.000000018134 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 176 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00-0.421D+00 0.908D-02 0.628D-01-0.266D-02-0.160D+00 + Coeff-Com: 0.129D+00-0.275D-01 0.108D+00-0.440D-01 0.240D+00-0.159D+00 + Coeff-Com: 0.541D-01-0.675D+00 0.754D-01 0.805D+00-0.115D+00-0.291D+00 + Coeff-Com: -0.213D+01 0.315D+01 + Coeff: 0.395D+00-0.421D+00 0.908D-02 0.628D-01-0.266D-02-0.160D+00 + Coeff: 0.129D+00-0.275D-01 0.108D+00-0.440D-01 0.240D+00-0.159D+00 + Coeff: 0.541D-01-0.675D+00 0.754D-01 0.805D+00-0.115D+00-0.291D+00 + Coeff: -0.213D+01 0.315D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=6.32D-05 DE= 1.81D-08 OVMax= 6.78D-05 + + Cycle 177 Pass 1 IDiag 3: + E= 89.1509509624002 Delta-E= 0.000000028938 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 177 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 7.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D+00-0.624D+00 0.397D-02 0.687D-01 0.373D-01-0.112D+00 + Coeff-Com: 0.251D-01-0.407D-01 0.101D+00 0.286D-01-0.290D-01-0.253D-01 + Coeff-Com: 0.265D+00-0.655D+00 0.128D+00 0.685D+00-0.174D+00-0.288D+00 + Coeff-Com: -0.135D+01 0.237D+01 + Coeff: 0.589D+00-0.624D+00 0.397D-02 0.687D-01 0.373D-01-0.112D+00 + Coeff: 0.251D-01-0.407D-01 0.101D+00 0.286D-01-0.290D-01-0.253D-01 + Coeff: 0.265D+00-0.655D+00 0.128D+00 0.685D+00-0.174D+00-0.288D+00 + Coeff: -0.135D+01 0.237D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.60D-07 MaxDP=4.57D-05 DE= 2.89D-08 OVMax= 4.98D-05 + + Cycle 178 Pass 1 IDiag 3: + E= 89.1509509825510 Delta-E= 0.000000020151 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 178 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 7.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.430D-01-0.281D-01-0.174D-01 0.216D-01 0.221D-01-0.226D+00 + Coeff-Com: 0.230D+00-0.568D-01 0.136D+00-0.110D+00 0.957D-01 0.292D-01 + Coeff-Com: -0.113D+00-0.431D+00 0.250D+00 0.491D+00-0.890D-01-0.264D+00 + Coeff-Com: -0.145D+01 0.247D+01 + Coeff: 0.430D-01-0.281D-01-0.174D-01 0.216D-01 0.221D-01-0.226D+00 + Coeff: 0.230D+00-0.568D-01 0.136D+00-0.110D+00 0.957D-01 0.292D-01 + Coeff: -0.113D+00-0.431D+00 0.250D+00 0.491D+00-0.890D-01-0.264D+00 + Coeff: -0.145D+01 0.247D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.41D-07 MaxDP=5.18D-05 DE= 2.02D-08 OVMax= 4.66D-05 + + Cycle 179 Pass 1 IDiag 3: + E= 89.1509509995803 Delta-E= 0.000000017029 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 179 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.32D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.788D+00-0.828D+00 0.242D-01-0.123D-01 0.952D-01-0.151D+00 + Coeff-Com: 0.411D-01-0.226D-01 0.265D+00-0.122D+00-0.567D+00 0.604D+00 + Coeff-Com: 0.256D+00-0.882D+00 0.256D+00 0.726D+00-0.250D+00-0.240D+00 + Coeff-Com: -0.954D+00 0.197D+01 + Coeff: 0.788D+00-0.828D+00 0.242D-01-0.123D-01 0.952D-01-0.151D+00 + Coeff: 0.411D-01-0.226D-01 0.265D+00-0.122D+00-0.567D+00 0.604D+00 + Coeff: 0.256D+00-0.882D+00 0.256D+00 0.726D+00-0.250D+00-0.240D+00 + Coeff: -0.954D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=4.84D-05 DE= 1.70D-08 OVMax= 4.47D-05 + + Cycle 180 Pass 1 IDiag 3: + E= 89.1509509978214 Delta-E= -0.000000001759 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 180 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.32D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.313D+00-0.176D-01 0.143D-01 0.662D-01-0.203D+00 + Coeff-Com: 0.160D+00-0.440D-01 0.107D+00-0.632D-01-0.477D-01 0.159D+00 + Coeff-Com: 0.495D-01-0.595D+00 0.288D+00 0.488D+00-0.121D+00-0.262D+00 + Coeff-Com: 0.741D-02 0.101D+01 + Coeff: 0.316D+00-0.313D+00-0.176D-01 0.143D-01 0.662D-01-0.203D+00 + Coeff: 0.160D+00-0.440D-01 0.107D+00-0.632D-01-0.477D-01 0.159D+00 + Coeff: 0.495D-01-0.595D+00 0.288D+00 0.488D+00-0.121D+00-0.262D+00 + Coeff: 0.741D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=3.11D-05 DE=-1.76D-09 OVMax= 4.62D-05 + + Cycle 181 Pass 1 IDiag 1: + E= 89.1509509845664 Delta-E= -0.000000013255 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 181 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.32D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.234D+00-0.359D-01 0.363D-01 0.677D-01-0.215D+00 + Coeff-Com: 0.169D+00-0.506D-01 0.526D-01-0.492D-02 0.912D-01 0.917D-01 + Coeff-Com: 0.382D-01-0.668D+00 0.312D+00 0.450D+00-0.121D+00-0.244D+00 + Coeff-Com: 0.156D+01-0.543D+00 + Coeff: 0.247D+00-0.234D+00-0.359D-01 0.363D-01 0.677D-01-0.215D+00 + Coeff: 0.169D+00-0.506D-01 0.526D-01-0.492D-02 0.912D-01 0.917D-01 + Coeff: 0.382D-01-0.668D+00 0.312D+00 0.450D+00-0.121D+00-0.244D+00 + Coeff: 0.156D+01-0.543D+00 + RMSDP=2.15D-07 MaxDP=1.63D-05 DE=-1.33D-08 OVMax= 4.62D-05 + + Cycle 182 Pass 1 IDiag 3: + E= 89.1509509917278 Delta-E= 0.000000007161 Rises=F Damp=F + DIIS: error= 6.29D-06 at cycle 182 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.29D-06 + ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D+00-0.637D+00 0.360D-01 0.343D-01-0.373D-01-0.122D+00 + Coeff-Com: 0.109D+00 0.326D-02 0.272D+00-0.213D+00-0.317D-01-0.418D+00 + Coeff-Com: 0.455D+00-0.633D+00 0.159D+00 0.835D+00-0.772D-01-0.342D+00 + Coeff-Com: -0.175D+01 0.276D+01 + Coeff: 0.590D+00-0.637D+00 0.360D-01 0.343D-01-0.373D-01-0.122D+00 + Coeff: 0.109D+00 0.326D-02 0.272D+00-0.213D+00-0.317D-01-0.418D+00 + Coeff: 0.455D+00-0.633D+00 0.159D+00 0.835D+00-0.772D-01-0.342D+00 + Coeff: -0.175D+01 0.276D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.98D-07 MaxDP=3.96D-05 DE= 7.16D-09 OVMax= 3.66D-05 + + Cycle 183 Pass 1 IDiag 3: + E= 89.1509510005990 Delta-E= 0.000000008871 Rises=F Damp=F + DIIS: error= 6.30D-06 at cycle 183 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.29D-06 + ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D+00-0.528D+00 0.144D-01 0.481D-02 0.391D-01-0.169D+00 + Coeff-Com: 0.133D+00-0.253D-01 0.196D+00-0.150D+00-0.152D+00 0.182D+00 + Coeff-Com: 0.153D+00-0.656D+00 0.224D+00 0.642D+00-0.121D+00-0.309D+00 + Coeff-Com: 0.676D+00 0.342D+00 + Coeff: 0.505D+00-0.528D+00 0.144D-01 0.481D-02 0.391D-01-0.169D+00 + Coeff: 0.133D+00-0.253D-01 0.196D+00-0.150D+00-0.152D+00 0.182D+00 + Coeff: 0.153D+00-0.656D+00 0.224D+00 0.642D+00-0.121D+00-0.309D+00 + Coeff: 0.676D+00 0.342D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.30D-07 MaxDP=4.63D-05 DE= 8.87D-09 OVMax= 4.00D-05 + + Cycle 184 Pass 1 IDiag 3: + E= 89.1509509817233 Delta-E= -0.000000018876 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 184 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.30D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-09 BMatP= 7.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D+01-0.121D+01-0.926D-02 0.886D-01 0.899D-01-0.162D+00 + Coeff-Com: 0.498D-01-0.310D-01-0.226D-01 0.147D+00 0.500D+00 0.726D+00 + Coeff-Com: -0.210D+00-0.153D+01 0.253D+00 0.709D+00-0.254D+00-0.315D+00 + Coeff-Com: 0.298D+01-0.195D+01 + Coeff: 0.115D+01-0.121D+01-0.926D-02 0.886D-01 0.899D-01-0.162D+00 + Coeff: 0.498D-01-0.310D-01-0.226D-01 0.147D+00 0.500D+00 0.726D+00 + Coeff: -0.210D+00-0.153D+01 0.253D+00 0.709D+00-0.254D+00-0.315D+00 + Coeff: 0.298D+01-0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.26D-07 MaxDP=6.40D-05 DE=-1.89D-08 OVMax= 7.93D-05 + + Cycle 185 Pass 1 IDiag 3: + E= 89.1509510126680 Delta-E= 0.000000030945 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 185 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 7.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D+00-0.593D+00 0.765D-03 0.835D-01 0.319D-01-0.193D+00 + Coeff-Com: 0.123D+00-0.182D-01 0.689D-01 0.813D-03 0.171D+00 0.250D+00 + Coeff-Com: -0.202D+00-0.736D+00 0.115D+00 0.810D+00-0.265D+00-0.228D+00 + Coeff-Com: -0.998D+00 0.202D+01 + Coeff: 0.562D+00-0.593D+00 0.765D-03 0.835D-01 0.319D-01-0.193D+00 + Coeff: 0.123D+00-0.182D-01 0.689D-01 0.813D-03 0.171D+00 0.250D+00 + Coeff: -0.202D+00-0.736D+00 0.115D+00 0.810D+00-0.265D+00-0.228D+00 + Coeff: -0.998D+00 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=3.27D-05 DE= 3.09D-08 OVMax= 4.09D-05 + + Cycle 186 Pass 1 IDiag 3: + E= 89.1509510281585 Delta-E= 0.000000015491 Rises=F Damp=F + DIIS: error= 6.19D-06 at cycle 186 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.19D-06 + ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 7.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D+00-0.262D+00 0.239D-01-0.101D+00 0.633D-01-0.149D+00 + Coeff-Com: 0.158D+00-0.410D-01 0.353D+00-0.260D+00-0.678D+00 0.114D+00 + Coeff-Com: 0.255D+00-0.102D+00 0.404D+00 0.301D+00-0.107D+00-0.253D+00 + Coeff-Com: -0.187D+01 0.289D+01 + Coeff: 0.259D+00-0.262D+00 0.239D-01-0.101D+00 0.633D-01-0.149D+00 + Coeff: 0.158D+00-0.410D-01 0.353D+00-0.260D+00-0.678D+00 0.114D+00 + Coeff: 0.255D+00-0.102D+00 0.404D+00 0.301D+00-0.107D+00-0.253D+00 + Coeff: -0.187D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=6.82D-05 DE= 1.55D-08 OVMax= 6.09D-05 + + Cycle 187 Pass 1 IDiag 3: + E= 89.1509510508640 Delta-E= 0.000000022706 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 187 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.10D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 7.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.781D+00-0.807D+00-0.818D-02 0.231D-01 0.119D+00-0.151D+00 + Coeff-Com: 0.361D-01-0.422D-01 0.438D-01 0.789D-01 0.853D-01 0.911D+00 + Coeff-Com: -0.697D+00-0.787D+00 0.332D+00 0.510D+00-0.260D+00-0.184D+00 + Coeff-Com: -0.550D+00 0.157D+01 + Coeff: 0.781D+00-0.807D+00-0.818D-02 0.231D-01 0.119D+00-0.151D+00 + Coeff: 0.361D-01-0.422D-01 0.438D-01 0.789D-01 0.853D-01 0.911D+00 + Coeff: -0.697D+00-0.787D+00 0.332D+00 0.510D+00-0.260D+00-0.184D+00 + Coeff: -0.550D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=4.02D-05 DE= 2.27D-08 OVMax= 3.52D-05 + + Cycle 188 Pass 1 IDiag 3: + E= 89.1509510394199 Delta-E= -0.000000011444 Rises=F Damp=F + DIIS: error= 6.14D-06 at cycle 188 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.10D-06 + ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 6.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D+00-0.287D+00 0.722D-03-0.203D-01 0.590D-01-0.189D+00 + Coeff-Com: 0.156D+00-0.348D-01 0.213D+00-0.142D+00-0.268D+00 0.271D+00 + Coeff-Com: -0.129D+00-0.309D+00 0.220D+00 0.574D+00-0.172D+00-0.248D+00 + Coeff-Com: 0.304D-01 0.989D+00 + Coeff: 0.287D+00-0.287D+00 0.722D-03-0.203D-01 0.590D-01-0.189D+00 + Coeff: 0.156D+00-0.348D-01 0.213D+00-0.142D+00-0.268D+00 0.271D+00 + Coeff: -0.129D+00-0.309D+00 0.220D+00 0.574D+00-0.172D+00-0.248D+00 + Coeff: 0.304D-01 0.989D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.83D-07 MaxDP=3.11D-05 DE=-1.14D-08 OVMax= 4.68D-05 + + Cycle 189 Pass 1 IDiag 3: + E= 89.1509510305395 Delta-E= -0.000000008880 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 189 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 6.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D+00-0.225D+00-0.294D-02-0.213D-01 0.547D-01-0.190D+00 + Coeff-Com: 0.166D+00-0.375D-01 0.208D+00-0.133D+00-0.264D+00 0.245D+00 + Coeff-Com: -0.226D+00-0.161D+00 0.151D+00 0.608D+00-0.184D+00-0.240D+00 + Coeff-Com: 0.156D+01-0.536D+00 + Coeff: 0.231D+00-0.225D+00-0.294D-02-0.213D-01 0.547D-01-0.190D+00 + Coeff: 0.166D+00-0.375D-01 0.208D+00-0.133D+00-0.264D+00 0.245D+00 + Coeff: -0.226D+00-0.161D+00 0.151D+00 0.608D+00-0.184D+00-0.240D+00 + Coeff: 0.156D+01-0.536D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-07 MaxDP=1.46D-05 DE=-8.88D-09 OVMax= 2.18D-05 + + Cycle 190 Pass 1 IDiag 3: + E= 89.1509510367923 Delta-E= 0.000000006253 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 190 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D+00-0.502D+00 0.546D-02 0.420D-01-0.408D-02-0.158D+00 + Coeff-Com: 0.136D+00-0.123D-01 0.209D+00-0.156D+00-0.550D-01-0.395D+00 + Coeff-Com: 0.670D+00-0.891D+00 0.357D+00 0.660D+00-0.567D-01-0.341D+00 + Coeff-Com: -0.153D+01 0.254D+01 + Coeff: 0.475D+00-0.502D+00 0.546D-02 0.420D-01-0.408D-02-0.158D+00 + Coeff: 0.136D+00-0.123D-01 0.209D+00-0.156D+00-0.550D-01-0.395D+00 + Coeff: 0.670D+00-0.891D+00 0.357D+00 0.660D+00-0.567D-01-0.341D+00 + Coeff: -0.153D+01 0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=2.70D-05 DE= 6.25D-09 OVMax= 2.88D-05 + + Cycle 191 Pass 1 IDiag 3: + E= 89.1509510412934 Delta-E= 0.000000004501 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 191 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00-0.430D+00 0.465D-02 0.230D-02 0.440D-01-0.175D+00 + Coeff-Com: 0.137D+00-0.244D-01 0.207D+00-0.150D+00-0.201D+00 0.127D+00 + Coeff-Com: 0.223D+00-0.669D+00 0.315D+00 0.576D+00-0.124D+00-0.294D+00 + Coeff-Com: 0.726D+00 0.291D+00 + Coeff: 0.414D+00-0.430D+00 0.465D-02 0.230D-02 0.440D-01-0.175D+00 + Coeff: 0.137D+00-0.244D-01 0.207D+00-0.150D+00-0.201D+00 0.127D+00 + Coeff: 0.223D+00-0.669D+00 0.315D+00 0.576D+00-0.124D+00-0.294D+00 + Coeff: 0.726D+00 0.291D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=3.50D-05 DE= 4.50D-09 OVMax= 2.99D-05 + + Cycle 192 Pass 1 IDiag 3: + E= 89.1509510269943 Delta-E= -0.000000014299 Rises=F Damp=F + DIIS: error= 6.15D-06 at cycle 192 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.11D-06 + ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 6.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+01-0.107D+01-0.401D-02 0.818D-01 0.713D-01-0.136D+00 + Coeff-Com: 0.294D-01-0.216D-01 0.526D-01 0.836D-01 0.188D+00 0.577D+00 + Coeff-Com: -0.276D+00-0.961D+00 0.176D+00 0.731D+00-0.266D+00-0.295D+00 + Coeff-Com: 0.361D+01-0.258D+01 + Coeff: 0.101D+01-0.107D+01-0.401D-02 0.818D-01 0.713D-01-0.136D+00 + Coeff: 0.294D-01-0.216D-01 0.526D-01 0.836D-01 0.188D+00 0.577D+00 + Coeff: -0.276D+00-0.961D+00 0.176D+00 0.731D+00-0.266D+00-0.295D+00 + Coeff: 0.361D+01-0.258D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.12D-07 MaxDP=7.51D-05 DE=-1.43D-08 OVMax= 7.82D-05 + + Cycle 193 Pass 1 IDiag 3: + E= 89.1509510603237 Delta-E= 0.000000033329 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 193 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.10D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 6.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D+00-0.769D+00-0.121D-01 0.916D-01 0.655D-01-0.214D+00 + Coeff-Com: 0.124D+00-0.388D-01 0.291D-01 0.650D-01 0.260D+00 0.278D+00 + Coeff-Com: -0.236D+00-0.835D+00 0.228D+00 0.674D+00-0.247D+00-0.217D+00 + Coeff-Com: -0.682D+00 0.170D+01 + Coeff: 0.737D+00-0.769D+00-0.121D-01 0.916D-01 0.655D-01-0.214D+00 + Coeff: 0.124D+00-0.388D-01 0.291D-01 0.650D-01 0.260D+00 0.278D+00 + Coeff: -0.236D+00-0.835D+00 0.228D+00 0.674D+00-0.247D+00-0.217D+00 + Coeff: -0.682D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.51D-05 DE= 3.33D-08 OVMax= 2.37D-05 + + Cycle 194 Pass 1 IDiag 3: + E= 89.1509510660881 Delta-E= 0.000000005764 Rises=F Damp=F + DIIS: error= 6.05D-06 at cycle 194 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.05D-06 + ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-01-0.256D-01 0.295D-01-0.618D-01-0.115D-01-0.127D+00 + Coeff-Com: 0.159D+00-0.111D-01 0.357D+00-0.322D+00-0.467D+00-0.464D+00 + Coeff-Com: 0.463D+00-0.298D-01 0.272D+00 0.571D+00-0.295D-01-0.344D+00 + Coeff-Com: -0.150D+01 0.252D+01 + Coeff: 0.217D-01-0.256D-01 0.295D-01-0.618D-01-0.115D-01-0.127D+00 + Coeff: 0.159D+00-0.111D-01 0.357D+00-0.322D+00-0.467D+00-0.464D+00 + Coeff: 0.463D+00-0.298D-01 0.272D+00 0.571D+00-0.295D-01-0.344D+00 + Coeff: -0.150D+01 0.252D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=5.85D-05 DE= 5.76D-09 OVMax= 5.78D-05 + + Cycle 195 Pass 1 IDiag 3: + E= 89.1509510780061 Delta-E= 0.000000011918 Rises=F Damp=F + DIIS: error= 5.98D-06 at cycle 195 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.98D-06 + ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D+00-0.520D+00-0.790D-02 0.133D-01 0.889D-01-0.205D+00 + Coeff-Com: 0.126D+00-0.326D-01 0.179D+00-0.102D+00-0.231D+00 0.735D+00 + Coeff-Com: -0.130D+00-0.885D+00 0.375D+00 0.539D+00-0.217D+00-0.250D+00 + Coeff-Com: 0.143D+00 0.877D+00 + Coeff: 0.505D+00-0.520D+00-0.790D-02 0.133D-01 0.889D-01-0.205D+00 + Coeff: 0.126D+00-0.326D-01 0.179D+00-0.102D+00-0.231D+00 0.735D+00 + Coeff: -0.130D+00-0.885D+00 0.375D+00 0.539D+00-0.217D+00-0.250D+00 + Coeff: 0.143D+00 0.877D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=4.42D-05 DE= 1.19D-08 OVMax= 3.87D-05 + + Cycle 196 Pass 1 IDiag 3: + E= 89.1509510616424 Delta-E= -0.000000016364 Rises=F Damp=F + DIIS: error= 6.04D-06 at cycle 196 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.98D-06 + ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.818D+00-0.856D+00-0.164D-01 0.623D-01 0.120D+00-0.222D+00 + Coeff-Com: 0.761D-01-0.301D-01 0.141D+00-0.960D-02-0.596D-01 0.112D+01 + Coeff-Com: -0.262D+00-0.143D+01 0.521D+00 0.518D+00-0.281D+00-0.237D+00 + Coeff-Com: 0.195D+01-0.924D+00 + Coeff: 0.818D+00-0.856D+00-0.164D-01 0.623D-01 0.120D+00-0.222D+00 + Coeff: 0.761D-01-0.301D-01 0.141D+00-0.960D-02-0.596D-01 0.112D+01 + Coeff: -0.262D+00-0.143D+01 0.521D+00 0.518D+00-0.281D+00-0.237D+00 + Coeff: 0.195D+01-0.924D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=2.58D-05 DE=-1.64D-08 OVMax= 3.10D-05 + + Cycle 197 Pass 1 IDiag 3: + E= 89.1509510735332 Delta-E= 0.000000011891 Rises=F Damp=F + DIIS: error= 6.03D-06 at cycle 197 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.03D-06 + ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D+00-0.260D+00 0.827D-02-0.599D-01 0.580D-01-0.125D+00 + Coeff-Com: 0.122D+00-0.801D-02 0.924D-01-0.941D-01-0.595D-01 0.360D-01 + Coeff-Com: -0.276D+00 0.486D-01 0.105D+00 0.510D+00-0.109D+00-0.272D+00 + Coeff-Com: -0.114D+01 0.216D+01 + Coeff: 0.267D+00-0.260D+00 0.827D-02-0.599D-01 0.580D-01-0.125D+00 + Coeff: 0.122D+00-0.801D-02 0.924D-01-0.941D-01-0.595D-01 0.360D-01 + Coeff: -0.276D+00 0.486D-01 0.105D+00 0.510D+00-0.109D+00-0.272D+00 + Coeff: -0.114D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=9.19D-06 DE= 1.19D-08 OVMax= 1.20D-05 + + Cycle 198 Pass 1 IDiag 3: + E= 89.1509510755122 Delta-E= 0.000000001979 Rises=F Damp=F + DIIS: error= 5.97D-06 at cycle 198 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.97D-06 + ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D+00-0.674D+00 0.125D-01 0.195D-01 0.413D-01-0.177D+00 + Coeff-Com: 0.124D+00-0.238D-01 0.235D+00-0.181D+00-0.237D+00-0.414D-02 + Coeff-Com: 0.600D+00-0.994D+00 0.396D+00 0.595D+00-0.752D-01-0.317D+00 + Coeff-Com: -0.585D+00 0.160D+01 + Coeff: 0.642D+00-0.674D+00 0.125D-01 0.195D-01 0.413D-01-0.177D+00 + Coeff: 0.124D+00-0.238D-01 0.235D+00-0.181D+00-0.237D+00-0.414D-02 + Coeff: 0.600D+00-0.994D+00 0.396D+00 0.595D+00-0.752D-01-0.317D+00 + Coeff: -0.585D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-07 MaxDP=3.63D-05 DE= 1.98D-09 OVMax= 5.56D-05 + + Cycle 199 Pass 1 IDiag 3: + E= 89.1509510709029 Delta-E= -0.000000004609 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 199 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.97D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 6.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.549D+00 0.177D-01 0.953D-02 0.185D-01-0.204D+00 + Coeff-Com: 0.173D+00-0.160D-01 0.323D+00-0.266D+00-0.391D+00-0.150D+00 + Coeff-Com: 0.626D+00-0.777D+00 0.407D+00 0.619D+00-0.826D-01-0.300D+00 + Coeff-Com: 0.202D+01-0.100D+01 + Coeff: 0.522D+00-0.549D+00 0.177D-01 0.953D-02 0.185D-01-0.204D+00 + Coeff: 0.173D+00-0.160D-01 0.323D+00-0.266D+00-0.391D+00-0.150D+00 + Coeff: 0.626D+00-0.777D+00 0.407D+00 0.619D+00-0.826D-01-0.300D+00 + Coeff: 0.202D+01-0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=3.14D-05 DE=-4.61D-09 OVMax= 4.37D-05 + + Cycle 200 Pass 1 IDiag 3: + E= 89.1509510815040 Delta-E= 0.000000010601 Rises=F Damp=F + DIIS: error= 5.96D-06 at cycle 200 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.96D-06 + ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 6.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D+00-0.165D+00-0.528D-02-0.761D-02 0.496D-01-0.192D+00 + Coeff-Com: 0.158D+00-0.249D-01 0.216D+00-0.174D+00-0.222D+00 0.230D+00 + Coeff-Com: 0.133D+00-0.572D+00 0.287D+00 0.529D+00-0.142D+00-0.280D+00 + Coeff-Com: -0.687D+00 0.170D+01 + Coeff: 0.165D+00-0.165D+00-0.528D-02-0.761D-02 0.496D-01-0.192D+00 + Coeff: 0.158D+00-0.249D-01 0.216D+00-0.174D+00-0.222D+00 0.230D+00 + Coeff: 0.133D+00-0.572D+00 0.287D+00 0.529D+00-0.142D+00-0.280D+00 + Coeff: -0.687D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.52D-05 DE= 1.06D-08 OVMax= 1.35D-05 + + Cycle 201 Pass 1 IDiag 3: + E= 89.1509510760034 Delta-E= -0.000000005501 Rises=F Damp=F + DIIS: error= 5.98D-06 at cycle 201 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.96D-06 + ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 6.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00-0.134D+00-0.153D-01-0.183D-01 0.811D-01-0.882D-01 + Coeff-Com: 0.482D-02-0.154D-01 0.137D+00-0.169D-01 0.599D-01 0.326D+00 + Coeff-Com: 0.239D+00-0.113D+01 0.394D+00 0.545D+00-0.236D+00-0.291D+00 + Coeff-Com: 0.465D+01-0.363D+01 + Coeff: 0.134D+00-0.134D+00-0.153D-01-0.183D-01 0.811D-01-0.882D-01 + Coeff: 0.482D-02-0.154D-01 0.137D+00-0.169D-01 0.599D-01 0.326D+00 + Coeff: 0.239D+00-0.113D+01 0.394D+00 0.545D+00-0.236D+00-0.291D+00 + Coeff: 0.465D+01-0.363D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.95D-07 MaxDP=2.35D-05 DE=-5.50D-09 OVMax= 2.94D-05 + + Cycle 202 Pass 1 IDiag 3: + E= 89.1509510835140 Delta-E= 0.000000007511 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 202 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.98D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 6.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D+00-0.300D+00-0.381D-01 0.108D+00 0.398D-01-0.196D+00 + Coeff-Com: 0.152D+00-0.780D-01-0.143D+00 0.190D+00 0.105D+01-0.896D-01 + Coeff-Com: -0.156D+01 0.352D+00 0.493D-01 0.544D+00-0.168D+00-0.222D+00 + Coeff-Com: -0.470D+01 0.571D+01 + Coeff: 0.299D+00-0.300D+00-0.381D-01 0.108D+00 0.398D-01-0.196D+00 + Coeff: 0.152D+00-0.780D-01-0.143D+00 0.190D+00 0.105D+01-0.896D-01 + Coeff: -0.156D+01 0.352D+00 0.493D-01 0.544D+00-0.168D+00-0.222D+00 + Coeff: -0.470D+01 0.571D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=1.13D-04 DE= 7.51D-09 OVMax= 1.36D-04 + + Cycle 203 Pass 1 IDiag 3: + E= 89.1509511037884 Delta-E= 0.000000020274 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 203 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 6.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D+00-0.766D+00 0.421D-01-0.966D-01 0.452D-01 0.147D+00 + Coeff-Com: -0.191D+00 0.115D-01 0.900D-01 0.151D+00 0.109D+00-0.472D+00 + Coeff-Com: 0.734D+00-0.118D+01 0.437D+00 0.610D+00-0.309D+00-0.110D+00 + Coeff-Com: -0.106D+01 0.208D+01 + Coeff: 0.731D+00-0.766D+00 0.421D-01-0.966D-01 0.452D-01 0.147D+00 + Coeff: -0.191D+00 0.115D-01 0.900D-01 0.151D+00 0.109D+00-0.472D+00 + Coeff: 0.734D+00-0.118D+01 0.437D+00 0.610D+00-0.309D+00-0.110D+00 + Coeff: -0.106D+01 0.208D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=1.34D-04 DE= 2.03D-08 OVMax= 1.42D-04 + + Cycle 204 Pass 1 IDiag 3: + E= 89.1509511202294 Delta-E= 0.000000016441 Rises=F Damp=F + DIIS: error= 5.87D-06 at cycle 204 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.87D-06 + ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 6.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-01-0.463D-01-0.223D-01 0.986D-01-0.111D-01-0.177D+00 + Coeff-Com: 0.158D+00-0.652D-01 0.843D-01 0.547D-01 0.371D+00-0.493D-01 + Coeff-Com: -0.645D+00-0.108D+00 0.291D+00 0.380D+00-0.330D+00-0.387D-01 + Coeff-Com: -0.227D+00 0.124D+01 + Coeff: 0.370D-01-0.463D-01-0.223D-01 0.986D-01-0.111D-01-0.177D+00 + Coeff: 0.158D+00-0.652D-01 0.843D-01 0.547D-01 0.371D+00-0.493D-01 + Coeff: -0.645D+00-0.108D+00 0.291D+00 0.380D+00-0.330D+00-0.387D-01 + Coeff: -0.227D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=3.96D-05 DE= 1.64D-08 OVMax= 5.49D-05 + + Cycle 205 Pass 1 IDiag 3: + E= 89.1509511172344 Delta-E= -0.000000002995 Rises=F Damp=F + DIIS: error= 5.77D-06 at cycle 205 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.77D-06 + ErrMax= 5.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 5.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.792D-01 0.928D-03 0.134D-01 0.627D-03-0.104D+00 + Coeff-Com: 0.903D-01-0.281D-01 0.179D+00-0.460D-01-0.491D-01-0.184D+00 + Coeff-Com: 0.643D-01-0.364D+00 0.359D+00 0.421D+00-0.234D+00-0.133D+00 + Coeff-Com: 0.178D+00 0.843D+00 + Coeff: 0.735D-01-0.792D-01 0.928D-03 0.134D-01 0.627D-03-0.104D+00 + Coeff: 0.903D-01-0.281D-01 0.179D+00-0.460D-01-0.491D-01-0.184D+00 + Coeff: 0.643D-01-0.364D+00 0.359D+00 0.421D+00-0.234D+00-0.133D+00 + Coeff: 0.178D+00 0.843D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=2.77D-05 DE=-2.99D-09 OVMax= 4.79D-05 + + Cycle 206 Pass 1 IDiag 3: + E= 89.1509511171453 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 206 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 5.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-01-0.534D-01 0.522D-02 0.223D-02-0.313D-02-0.923D-01 + Coeff-Com: 0.821D-01-0.226D-01 0.199D+00-0.647D-01-0.126D+00-0.236D+00 + Coeff-Com: 0.192D+00-0.382D+00 0.369D+00 0.418D+00-0.219D+00-0.137D+00 + Coeff-Com: 0.110D+01-0.818D-01 + Coeff: 0.488D-01-0.534D-01 0.522D-02 0.223D-02-0.313D-02-0.923D-01 + Coeff: 0.821D-01-0.226D-01 0.199D+00-0.647D-01-0.126D+00-0.236D+00 + Coeff: 0.192D+00-0.382D+00 0.369D+00 0.418D+00-0.219D+00-0.137D+00 + Coeff: 0.110D+01-0.818D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=3.82D-06 DE=-8.91D-11 OVMax= 7.67D-06 + + Cycle 207 Pass 1 IDiag 3: + E= 89.1509511160393 Delta-E= -0.000000001106 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 207 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.610D-01-0.739D-01-0.423D-02 0.574D-01-0.334D-01-0.162D+00 + Coeff-Com: 0.152D+00-0.184D-01 0.231D+00-0.110D+00 0.110D+00-0.574D+00 + Coeff-Com: 0.369D+00-0.584D+00 0.285D+00 0.586D+00-0.112D+00-0.190D+00 + Coeff-Com: -0.257D+00 0.127D+01 + Coeff: 0.610D-01-0.739D-01-0.423D-02 0.574D-01-0.334D-01-0.162D+00 + Coeff: 0.152D+00-0.184D-01 0.231D+00-0.110D+00 0.110D+00-0.574D+00 + Coeff: 0.369D+00-0.584D+00 0.285D+00 0.586D+00-0.112D+00-0.190D+00 + Coeff: -0.257D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=3.17D-05 DE=-1.11D-09 OVMax= 5.39D-05 + + Cycle 208 Pass 1 IDiag 3: + E= 89.1509511129252 Delta-E= -0.000000003114 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 208 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-09 BMatP= 5.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D+00 0.415D+00-0.174D-01 0.642D-01-0.815D-01-0.236D+00 + Coeff-Com: 0.283D+00-0.454D-01 0.350D+00-0.233D+00 0.257D-01-0.108D+01 + Coeff-Com: 0.741D+00-0.600D+00 0.406D+00 0.618D+00-0.586D-01-0.160D+00 + Coeff-Com: 0.266D+01-0.165D+01 + Coeff: -0.403D+00 0.415D+00-0.174D-01 0.642D-01-0.815D-01-0.236D+00 + Coeff: 0.283D+00-0.454D-01 0.350D+00-0.233D+00 0.257D-01-0.108D+01 + Coeff: 0.741D+00-0.600D+00 0.406D+00 0.618D+00-0.586D-01-0.160D+00 + Coeff: 0.266D+01-0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.09D-07 MaxDP=3.55D-05 DE=-3.11D-09 OVMax= 5.49D-05 + + Cycle 209 Pass 1 IDiag 3: + E= 89.1509511305976 Delta-E= 0.000000017672 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 209 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.70D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 5.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D-01 0.453D-01 0.966D-02 0.712D-01-0.828D-01-0.145D+00 + Coeff-Com: 0.146D+00-0.197D-01 0.433D+00-0.235D+00-0.499D+00-0.198D+00 + Coeff-Com: 0.664D+00-0.589D+00 0.221D+00 0.655D+00-0.251D+00-0.166D+00 + Coeff-Com: -0.867D+00 0.188D+01 + Coeff: -0.716D-01 0.453D-01 0.966D-02 0.712D-01-0.828D-01-0.145D+00 + Coeff: 0.146D+00-0.197D-01 0.433D+00-0.235D+00-0.499D+00-0.198D+00 + Coeff: 0.664D+00-0.589D+00 0.221D+00 0.655D+00-0.251D+00-0.166D+00 + Coeff: -0.867D+00 0.188D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.98D-07 MaxDP=2.93D-05 DE= 1.77D-08 OVMax= 2.51D-05 + + Cycle 210 Pass 1 IDiag 3: + E= 89.1509511397526 Delta-E= 0.000000009155 Rises=F Damp=F + DIIS: error= 5.73D-06 at cycle 210 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.70D-06 + ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 5.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.218D-01-0.189D-01 0.264D-01 0.102D-01-0.157D+00 + Coeff-Com: 0.143D+00-0.271D-01 0.117D+00-0.213D-01 0.213D+00-0.246D+00 + Coeff-Com: -0.125D+00-0.276D+00 0.293D+00 0.367D+00-0.145D+00-0.175D+00 + Coeff-Com: -0.300D+00 0.131D+01 + Coeff: -0.122D-01 0.218D-01-0.189D-01 0.264D-01 0.102D-01-0.157D+00 + Coeff: 0.143D+00-0.271D-01 0.117D+00-0.213D-01 0.213D+00-0.246D+00 + Coeff: -0.125D+00-0.276D+00 0.293D+00 0.367D+00-0.145D+00-0.175D+00 + Coeff: -0.300D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.13D-07 MaxDP=2.02D-05 DE= 9.15D-09 OVMax= 3.45D-05 + + Cycle 211 Pass 1 IDiag 1: + E= 89.1509511336435 Delta-E= -0.000000006109 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 211 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+00 0.118D+00-0.270D-01 0.526D-01-0.133D-01-0.159D+00 + Coeff-Com: 0.154D+00-0.308D-01 0.120D+00-0.106D-01 0.293D+00-0.363D+00 + Coeff-Com: -0.476D-01-0.339D+00 0.266D+00 0.426D+00-0.166D+00-0.179D+00 + Coeff-Com: 0.163D+01-0.613D+00 + Coeff: -0.107D+00 0.118D+00-0.270D-01 0.526D-01-0.133D-01-0.159D+00 + Coeff: 0.154D+00-0.308D-01 0.120D+00-0.106D-01 0.293D+00-0.363D+00 + Coeff: -0.476D-01-0.339D+00 0.266D+00 0.426D+00-0.166D+00-0.179D+00 + Coeff: 0.163D+01-0.613D+00 + RMSDP=1.49D-07 MaxDP=1.02D-05 DE=-6.11D-09 OVMax= 3.45D-05 + + Cycle 212 Pass 1 IDiag 3: + E= 89.1509511361537 Delta-E= 0.000000002510 Rises=F Damp=F + DIIS: error= 5.69D-06 at cycle 212 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.68D-06 + ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 5.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D+00-0.229D+00 0.632D-02 0.662D-01-0.761D-01-0.109D+00 + Coeff-Com: 0.122D+00-0.157D-01 0.258D+00-0.164D+00 0.174D+00-0.841D+00 + Coeff-Com: 0.615D+00-0.637D+00 0.194D+00 0.776D+00-0.993D-01-0.252D+00 + Coeff-Com: -0.122D+01 0.223D+01 + Coeff: 0.203D+00-0.229D+00 0.632D-02 0.662D-01-0.761D-01-0.109D+00 + Coeff: 0.122D+00-0.157D-01 0.258D+00-0.164D+00 0.174D+00-0.841D+00 + Coeff: 0.615D+00-0.637D+00 0.194D+00 0.776D+00-0.993D-01-0.252D+00 + Coeff: -0.122D+01 0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.13D-07 MaxDP=2.21D-05 DE= 2.51D-09 OVMax= 3.54D-05 + + Cycle 213 Pass 1 IDiag 3: + E= 89.1509511358854 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 213 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.69D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D+00-0.260D+00 0.335D-01 0.172D-01-0.624D-01-0.130D+00 + Coeff-Com: 0.131D+00 0.322D-02 0.373D+00-0.256D+00-0.975D-01-0.890D+00 + Coeff-Com: 0.558D+00-0.352D+00 0.323D+00 0.659D+00-0.988D-01-0.188D+00 + Coeff-Com: 0.246D+01-0.145D+01 + Coeff: 0.232D+00-0.260D+00 0.335D-01 0.172D-01-0.624D-01-0.130D+00 + Coeff: 0.131D+00 0.322D-02 0.373D+00-0.256D+00-0.975D-01-0.890D+00 + Coeff: 0.558D+00-0.352D+00 0.323D+00 0.659D+00-0.988D-01-0.188D+00 + Coeff: 0.246D+01-0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.44D-07 MaxDP=1.54D-05 DE=-2.68D-10 OVMax= 2.18D-05 + + Cycle 214 Pass 1 IDiag 3: + E= 89.1509511365985 Delta-E= 0.000000000713 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 214 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 5.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.810D-01-0.891D-01-0.159D-01 0.580D-01-0.223D-01-0.164D+00 + Coeff-Com: 0.153D+00-0.334D-01 0.233D+00-0.126D+00 0.944D-02-0.448D+00 + Coeff-Com: 0.537D+00-0.692D+00 0.315D+00 0.521D+00-0.132D+00-0.192D+00 + Coeff-Com: -0.698D+00 0.171D+01 + Coeff: 0.810D-01-0.891D-01-0.159D-01 0.580D-01-0.223D-01-0.164D+00 + Coeff: 0.153D+00-0.334D-01 0.233D+00-0.126D+00 0.944D-02-0.448D+00 + Coeff: 0.537D+00-0.692D+00 0.315D+00 0.521D+00-0.132D+00-0.192D+00 + Coeff: -0.698D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=1.96D-05 DE= 7.13D-10 OVMax= 3.06D-05 + + Cycle 215 Pass 1 IDiag 3: + E= 89.1509511277609 Delta-E= -0.000000008838 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 215 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.68D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.633D-01-0.807D-01-0.489D-01 0.160D+00-0.689D-01-0.157D+00 + Coeff-Com: 0.147D+00-0.618D-01 0.201D+00-0.690D-02 0.150D+00-0.583D+00 + Coeff-Com: 0.805D+00-0.111D+01 0.403D+00 0.565D+00-0.212D+00-0.172D+00 + Coeff-Com: 0.372D+01-0.271D+01 + Coeff: 0.633D-01-0.807D-01-0.489D-01 0.160D+00-0.689D-01-0.157D+00 + Coeff: 0.147D+00-0.618D-01 0.201D+00-0.690D-02 0.150D+00-0.583D+00 + Coeff: 0.805D+00-0.111D+01 0.403D+00 0.565D+00-0.212D+00-0.172D+00 + Coeff: 0.372D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.92D-07 MaxDP=4.67D-05 DE=-8.84D-09 OVMax= 7.49D-05 + + Cycle 216 Pass 1 IDiag 3: + E= 89.1509511490613 Delta-E= 0.000000021300 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 216 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.70D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 5.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+00-0.212D+00-0.123D-01 0.148D+00-0.885D-01-0.903D-01 + Coeff-Com: 0.741D-01-0.128D-01 0.859D-01 0.687D-01 0.612D+00-0.725D+00 + Coeff-Com: 0.271D-01-0.518D+00 0.212D+00 0.602D+00-0.198D+00-0.161D+00 + Coeff-Com: -0.129D+01 0.230D+01 + Coeff: 0.178D+00-0.212D+00-0.123D-01 0.148D+00-0.885D-01-0.903D-01 + Coeff: 0.741D-01-0.128D-01 0.859D-01 0.687D-01 0.612D+00-0.725D+00 + Coeff: 0.271D-01-0.518D+00 0.212D+00 0.602D+00-0.198D+00-0.161D+00 + Coeff: -0.129D+01 0.230D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.14D-05 DE= 2.13D-08 OVMax= 5.32D-05 + + Cycle 217 Pass 1 IDiag 3: + E= 89.1509511687591 Delta-E= 0.000000019698 Rises=F Damp=F + DIIS: error= 5.65D-06 at cycle 217 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.65D-06 + ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00-0.145D+00-0.155D-02 0.433D-01-0.113D-01-0.132D+00 + Coeff-Com: 0.101D+00-0.267D-01 0.284D+00-0.869D-01-0.297D+00-0.751D-01 + Coeff-Com: 0.257D+00-0.388D+00 0.197D+00 0.491D+00-0.229D+00-0.122D+00 + Coeff-Com: -0.122D+01 0.223D+01 + Coeff: 0.129D+00-0.145D+00-0.155D-02 0.433D-01-0.113D-01-0.132D+00 + Coeff: 0.101D+00-0.267D-01 0.284D+00-0.869D-01-0.297D+00-0.751D-01 + Coeff: 0.257D+00-0.388D+00 0.197D+00 0.491D+00-0.229D+00-0.122D+00 + Coeff: -0.122D+01 0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.25D-07 MaxDP=5.42D-05 DE= 1.97D-08 OVMax= 4.81D-05 + + Cycle 218 Pass 1 IDiag 3: + E= 89.1509511854356 Delta-E= 0.000000016676 Rises=F Damp=F + DIIS: error= 5.58D-06 at cycle 218 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.58D-06 + ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.301D+00-0.798D-02 0.604D-01 0.112D-01-0.119D+00 + Coeff-Com: 0.747D-01-0.323D-01 0.106D+00 0.348D-01 0.949D-01 0.280D+00 + Coeff-Com: -0.426D+00-0.407D+00 0.352D+00 0.300D+00-0.197D+00-0.118D+00 + Coeff-Com: -0.469D+00 0.148D+01 + Coeff: 0.281D+00-0.301D+00-0.798D-02 0.604D-01 0.112D-01-0.119D+00 + Coeff: 0.747D-01-0.323D-01 0.106D+00 0.348D-01 0.949D-01 0.280D+00 + Coeff: -0.426D+00-0.407D+00 0.352D+00 0.300D+00-0.197D+00-0.118D+00 + Coeff: -0.469D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.12D-07 MaxDP=2.08D-05 DE= 1.67D-08 OVMax= 3.72D-05 + + Cycle 219 Pass 1 IDiag 3: + E= 89.1509511833528 Delta-E= -0.000000002083 Rises=F Damp=F + DIIS: error= 5.51D-06 at cycle 219 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.51D-06 + ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D+00-0.157D+00-0.480D-02 0.221D-01 0.146D-01-0.127D+00 + Coeff-Com: 0.943D-01-0.203D-01 0.175D+00-0.507D-01-0.411D-01-0.602D-01 + Coeff-Com: -0.359D-01-0.323D+00 0.274D+00 0.413D+00-0.180D+00-0.157D+00 + Coeff-Com: 0.237D+00 0.778D+00 + Coeff: 0.149D+00-0.157D+00-0.480D-02 0.221D-01 0.146D-01-0.127D+00 + Coeff: 0.943D-01-0.203D-01 0.175D+00-0.507D-01-0.411D-01-0.602D-01 + Coeff: -0.359D-01-0.323D+00 0.274D+00 0.413D+00-0.180D+00-0.157D+00 + Coeff: 0.237D+00 0.778D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=1.85D-05 DE=-2.08D-09 OVMax= 3.10D-05 + + Cycle 220 Pass 1 IDiag 3: + E= 89.1509511782433 Delta-E= -0.000000005110 Rises=F Damp=F + DIIS: error= 5.50D-06 at cycle 220 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.50D-06 + ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 5.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+00-0.114D+00-0.279D-02 0.119D-01 0.168D-01-0.129D+00 + Coeff-Com: 0.960D-01-0.172D-01 0.189D+00-0.566D-01-0.644D-01-0.192D+00 + Coeff-Com: 0.476D-01-0.265D+00 0.250D+00 0.447D+00-0.194D+00-0.147D+00 + Coeff-Com: 0.167D+01-0.651D+00 + Coeff: 0.110D+00-0.114D+00-0.279D-02 0.119D-01 0.168D-01-0.129D+00 + Coeff: 0.960D-01-0.172D-01 0.189D+00-0.566D-01-0.644D-01-0.192D+00 + Coeff: 0.476D-01-0.265D+00 0.250D+00 0.447D+00-0.194D+00-0.147D+00 + Coeff: 0.167D+01-0.651D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=8.80D-06 DE=-5.11D-09 OVMax= 1.39D-05 + + Cycle 221 Pass 1 IDiag 3: + E= 89.1509511820850 Delta-E= 0.000000003842 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 221 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-01-0.795D-01-0.571D-02 0.559D-01-0.388D-01-0.144D+00 + Coeff-Com: 0.142D+00-0.187D-01 0.220D+00-0.129D+00 0.127D+00-0.697D+00 + Coeff-Com: 0.661D+00-0.790D+00 0.321D+00 0.618D+00-0.809D-01-0.237D+00 + Coeff-Com: -0.117D+01 0.218D+01 + Coeff: 0.661D-01-0.795D-01-0.571D-02 0.559D-01-0.388D-01-0.144D+00 + Coeff: 0.142D+00-0.187D-01 0.220D+00-0.129D+00 0.127D+00-0.697D+00 + Coeff: 0.661D+00-0.790D+00 0.321D+00 0.618D+00-0.809D-01-0.237D+00 + Coeff: -0.117D+01 0.218D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.08D-07 MaxDP=2.83D-05 DE= 3.84D-09 OVMax= 4.39D-05 + + Cycle 222 Pass 1 IDiag 3: + E= 89.1509511841705 Delta-E= 0.000000002085 Rises=F Damp=F + DIIS: error= 5.46D-06 at cycle 222 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.46D-06 + ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 5.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.568D-01-0.636D-01-0.622D-02 0.315D-01-0.158D-01-0.137D+00 + Coeff-Com: 0.129D+00-0.191D-01 0.214D+00-0.119D+00 0.242D-01-0.430D+00 + Coeff-Com: 0.362D+00-0.548D+00 0.327D+00 0.493D+00-0.104D+00-0.205D+00 + Coeff-Com: 0.123D+01-0.223D+00 + Coeff: 0.568D-01-0.636D-01-0.622D-02 0.315D-01-0.158D-01-0.137D+00 + Coeff: 0.129D+00-0.191D-01 0.214D+00-0.119D+00 0.242D-01-0.430D+00 + Coeff: 0.362D+00-0.548D+00 0.327D+00 0.493D+00-0.104D+00-0.205D+00 + Coeff: 0.123D+01-0.223D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=2.61D-05 DE= 2.09D-09 OVMax= 2.36D-05 + + Cycle 223 Pass 1 IDiag 3: + E= 89.1509511773311 Delta-E= -0.000000006839 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 223 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.46D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 5.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D+00-0.800D+00-0.506D-03 0.601D-01 0.647D-01-0.846D-01 + Coeff-Com: -0.874D-02-0.169D-01-0.142D-01 0.153D+00 0.311D+00 0.445D+00 + Coeff-Com: -0.382D+00-0.713D+00 0.109D+00 0.545D+00-0.230D+00-0.211D+00 + Coeff-Com: 0.283D+01-0.182D+01 + Coeff: 0.756D+00-0.800D+00-0.506D-03 0.601D-01 0.647D-01-0.846D-01 + Coeff: -0.874D-02-0.169D-01-0.142D-01 0.153D+00 0.311D+00 0.445D+00 + Coeff: -0.382D+00-0.713D+00 0.109D+00 0.545D+00-0.230D+00-0.211D+00 + Coeff: 0.283D+01-0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.42D-07 MaxDP=2.14D-05 DE=-6.84D-09 OVMax= 3.91D-05 + + Cycle 224 Pass 1 IDiag 3: + E= 89.1509511819067 Delta-E= 0.000000004576 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 224 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D+00-0.192D+00-0.136D-01-0.464D-02 0.679D-01-0.146D+00 + Coeff-Com: 0.106D+00-0.253D-01 0.459D-01 0.362D-02 0.104D+00 0.127D+00 + Coeff-Com: -0.214D+00-0.343D+00 0.210D+00 0.340D+00-0.117D+00-0.156D+00 + Coeff-Com: -0.486D+00 0.149D+01 + Coeff: 0.198D+00-0.192D+00-0.136D-01-0.464D-02 0.679D-01-0.146D+00 + Coeff: 0.106D+00-0.253D-01 0.459D-01 0.362D-02 0.104D+00 0.127D+00 + Coeff: -0.214D+00-0.343D+00 0.210D+00 0.340D+00-0.117D+00-0.156D+00 + Coeff: -0.486D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=2.48D-05 DE= 4.58D-09 OVMax= 3.49D-05 + + Cycle 225 Pass 1 IDiag 3: + E= 89.1509511719296 Delta-E= -0.000000009977 Rises=F Damp=F + DIIS: error= 5.43D-06 at cycle 225 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.43D-06 + ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.114D+00-0.215D-01 0.210D-01 0.469D-01-0.157D+00 + Coeff-Com: 0.125D+00-0.294D-01 0.582D-01-0.409D-02 0.113D+00 0.454D-01 + Coeff-Com: -0.134D+00-0.378D+00 0.212D+00 0.378D+00-0.125D+00-0.165D+00 + Coeff-Com: 0.142D+01-0.416D+00 + Coeff: 0.121D+00-0.114D+00-0.215D-01 0.210D-01 0.469D-01-0.157D+00 + Coeff: 0.125D+00-0.294D-01 0.582D-01-0.409D-02 0.113D+00 0.454D-01 + Coeff: -0.134D+00-0.378D+00 0.212D+00 0.378D+00-0.125D+00-0.165D+00 + Coeff: 0.142D+01-0.416D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.63D-05 DE=-9.98D-09 OVMax= 3.05D-05 + + Cycle 226 Pass 1 IDiag 3: + E= 89.1509511740214 Delta-E= 0.000000002092 Rises=F Damp=F + DIIS: error= 5.44D-06 at cycle 226 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.43D-06 + ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.245D+00 0.151D-01-0.296D-01 0.344D-01-0.115D+00 + Coeff-Com: 0.897D-01-0.824D-02 0.210D+00-0.140D+00-0.266D+00 0.699D-01 + Coeff-Com: 0.138D+00-0.310D+00 0.205D+00 0.401D+00-0.110D+00-0.183D+00 + Coeff-Com: 0.174D+00 0.835D+00 + Coeff: 0.235D+00-0.245D+00 0.151D-01-0.296D-01 0.344D-01-0.115D+00 + Coeff: 0.897D-01-0.824D-02 0.210D+00-0.140D+00-0.266D+00 0.699D-01 + Coeff: 0.138D+00-0.310D+00 0.205D+00 0.401D+00-0.110D+00-0.183D+00 + Coeff: 0.174D+00 0.835D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.21D-05 DE= 2.09D-09 OVMax= 2.98D-05 + + Cycle 227 Pass 1 IDiag 3: + E= 89.1509511635950 Delta-E= -0.000000010426 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 227 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.44D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D+00-0.606D+00 0.554D-01-0.174D-01-0.989D-02-0.690D-01 + Coeff-Com: 0.340D-01 0.177D-01 0.319D+00-0.192D+00-0.387D+00-0.172D+00 + Coeff-Com: 0.351D+00-0.210D+00 0.124D+00 0.510D+00-0.124D+00-0.188D+00 + Coeff-Com: 0.300D+01-0.200D+01 + Coeff: 0.557D+00-0.606D+00 0.554D-01-0.174D-01-0.989D-02-0.690D-01 + Coeff: 0.340D-01 0.177D-01 0.319D+00-0.192D+00-0.387D+00-0.172D+00 + Coeff: 0.351D+00-0.210D+00 0.124D+00 0.510D+00-0.124D+00-0.188D+00 + Coeff: 0.300D+01-0.200D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.95D-07 MaxDP=5.75D-05 DE=-1.04D-08 OVMax= 5.63D-05 + + Cycle 228 Pass 1 IDiag 3: + E= 89.1509511871800 Delta-E= 0.000000023585 Rises=F Damp=F + DIIS: error= 5.44D-06 at cycle 228 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.44D-06 + ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 5.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.847D-01-0.851D-01-0.421D-01 0.898D-01-0.633D-03-0.132D+00 + Coeff-Com: 0.890D-01-0.229D-01 0.104D+00-0.710D-03 0.495D-01-0.240D+00 + Coeff-Com: 0.320D+00-0.644D+00 0.336D+00 0.386D+00-0.131D+00-0.167D+00 + Coeff-Com: -0.549D+00 0.156D+01 + Coeff: 0.847D-01-0.851D-01-0.421D-01 0.898D-01-0.633D-03-0.132D+00 + Coeff: 0.890D-01-0.229D-01 0.104D+00-0.710D-03 0.495D-01-0.240D+00 + Coeff: 0.320D+00-0.644D+00 0.336D+00 0.386D+00-0.131D+00-0.167D+00 + Coeff: -0.549D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=6.49D-06 DE= 2.36D-08 OVMax= 9.89D-06 + + Cycle 229 Pass 1 IDiag 3: + E= 89.1509511893701 Delta-E= 0.000000002190 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 229 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+00-0.260D+00 0.268D-01-0.221D-01 0.100D-01-0.103D+00 + Coeff-Com: 0.855D-01-0.216D-02 0.209D+00-0.156D+00-0.860D-01-0.139D+00 + Coeff-Com: 0.128D+00-0.317D+00 0.182D+00 0.526D+00-0.978D-01-0.241D+00 + Coeff-Com: -0.542D+00 0.156D+01 + Coeff: 0.242D+00-0.260D+00 0.268D-01-0.221D-01 0.100D-01-0.103D+00 + Coeff: 0.855D-01-0.216D-02 0.209D+00-0.156D+00-0.860D-01-0.139D+00 + Coeff: 0.128D+00-0.317D+00 0.182D+00 0.526D+00-0.978D-01-0.241D+00 + Coeff: -0.542D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=2.56D-05 DE= 2.19D-09 OVMax= 4.51D-05 + + Cycle 230 Pass 1 IDiag 3: + E= 89.1509511875965 Delta-E= -0.000000001774 Rises=F Damp=F + DIIS: error= 5.42D-06 at cycle 230 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.41D-06 + ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.683D-01 0.549D-01 0.354D-01-0.159D-01-0.476D-01-0.110D+00 + Coeff-Com: 0.124D+00 0.597D-02 0.323D+00-0.265D+00-0.156D+00-0.538D+00 + Coeff-Com: 0.318D+00-0.104D+00 0.189D+00 0.553D+00-0.581D-01-0.259D+00 + Coeff-Com: 0.242D+01-0.140D+01 + Coeff: -0.683D-01 0.549D-01 0.354D-01-0.159D-01-0.476D-01-0.110D+00 + Coeff: 0.124D+00 0.597D-02 0.323D+00-0.265D+00-0.156D+00-0.538D+00 + Coeff: 0.318D+00-0.104D+00 0.189D+00 0.553D+00-0.581D-01-0.259D+00 + Coeff: 0.242D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=2.33D-05 DE=-1.77D-09 OVMax= 3.41D-05 + + Cycle 231 Pass 1 IDiag 3: + E= 89.1509511980003 Delta-E= 0.000000010404 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 231 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.38D-06 + ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00 0.239D+00-0.154D-01-0.247D-01-0.104D-02-0.129D+00 + Coeff-Com: 0.152D+00-0.320D-01 0.296D+00-0.207D+00-0.495D+00 0.204D+00 + Coeff-Com: 0.363D+00-0.443D+00 0.346D+00 0.277D+00-0.131D+00-0.189D+00 + Coeff-Com: -0.105D+01 0.206D+01 + Coeff: -0.221D+00 0.239D+00-0.154D-01-0.247D-01-0.104D-02-0.129D+00 + Coeff: 0.152D+00-0.320D-01 0.296D+00-0.207D+00-0.495D+00 0.204D+00 + Coeff: 0.363D+00-0.443D+00 0.346D+00 0.277D+00-0.131D+00-0.189D+00 + Coeff: -0.105D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.20D-08 MaxDP=5.83D-06 DE= 1.04D-08 OVMax= 8.74D-06 + + Cycle 232 Pass 1 IDiag 3: + E= 89.1509511999820 Delta-E= 0.000000001982 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 232 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00-0.138D+00 0.261D-03 0.203D-01-0.275D-03-0.120D+00 + Coeff-Com: 0.114D+00-0.169D-01 0.797D-01-0.625D-01 0.301D+00-0.385D+00 + Coeff-Com: 0.393D-01-0.427D+00 0.157D+00 0.586D+00-0.553D-01-0.233D+00 + Coeff-Com: -0.668D+00 0.168D+01 + Coeff: 0.134D+00-0.138D+00 0.261D-03 0.203D-01-0.275D-03-0.120D+00 + Coeff: 0.114D+00-0.169D-01 0.797D-01-0.625D-01 0.301D+00-0.385D+00 + Coeff: 0.393D-01-0.427D+00 0.157D+00 0.586D+00-0.553D-01-0.233D+00 + Coeff: -0.668D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.78D-07 MaxDP=2.21D-05 DE= 1.98D-09 OVMax= 3.87D-05 + + Cycle 233 Pass 1 IDiag 3: + E= 89.1509511945287 Delta-E= -0.000000005453 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 233 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 5.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.181D+00-0.146D-01 0.278D-01-0.314D-01-0.122D+00 + Coeff-Com: 0.149D+00-0.325D-01 0.109D+00-0.725D-01 0.319D+00-0.538D+00 + Coeff-Com: 0.110D+00-0.444D+00 0.259D+00 0.535D+00-0.649D-01-0.210D+00 + Coeff-Com: 0.223D+01-0.122D+01 + Coeff: -0.169D+00 0.181D+00-0.146D-01 0.278D-01-0.314D-01-0.122D+00 + Coeff: 0.149D+00-0.325D-01 0.109D+00-0.725D-01 0.319D+00-0.538D+00 + Coeff: 0.110D+00-0.444D+00 0.259D+00 0.535D+00-0.649D-01-0.210D+00 + Coeff: 0.223D+01-0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.90D-07 MaxDP=2.33D-05 DE=-5.45D-09 OVMax= 4.08D-05 + + Cycle 234 Pass 1 IDiag 3: + E= 89.1509512019156 Delta-E= 0.000000007387 Rises=F Damp=F + DIIS: error= 5.34D-06 at cycle 234 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.34D-06 + ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+00-0.161D+00 0.168D-03 0.296D-01-0.321D-01-0.637D-01 + Coeff-Com: 0.512D-01-0.467D-02 0.228D+00-0.126D+00 0.327D-01-0.372D+00 + Coeff-Com: 0.306D+00-0.516D+00 0.216D+00 0.615D+00-0.110D+00-0.248D+00 + Coeff-Com: -0.103D+01 0.204D+01 + Coeff: 0.144D+00-0.161D+00 0.168D-03 0.296D-01-0.321D-01-0.637D-01 + Coeff: 0.512D-01-0.467D-02 0.228D+00-0.126D+00 0.327D-01-0.372D+00 + Coeff: 0.306D+00-0.516D+00 0.216D+00 0.615D+00-0.110D+00-0.248D+00 + Coeff: -0.103D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=7.64D-06 DE= 7.39D-09 OVMax= 1.19D-05 + + Cycle 235 Pass 1 IDiag 3: + E= 89.1509512036837 Delta-E= 0.000000001768 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 235 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.34D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 5.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D-01-0.991D-01-0.108D-01 0.147D-01 0.123D-01-0.123D+00 + Coeff-Com: 0.109D+00-0.211D-01 0.147D+00-0.932D-01 0.278D-01-0.841D-01 + Coeff-Com: 0.179D+00-0.536D+00 0.235D+00 0.453D+00-0.880D-01-0.229D+00 + Coeff-Com: 0.192D+00 0.818D+00 + Coeff: 0.984D-01-0.991D-01-0.108D-01 0.147D-01 0.123D-01-0.123D+00 + Coeff: 0.109D+00-0.211D-01 0.147D+00-0.932D-01 0.278D-01-0.841D-01 + Coeff: 0.179D+00-0.536D+00 0.235D+00 0.453D+00-0.880D-01-0.229D+00 + Coeff: 0.192D+00 0.818D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=1.82D-05 DE= 1.77D-09 OVMax= 2.84D-05 + + Cycle 236 Pass 1 IDiag 3: + E= 89.1509511947052 Delta-E= -0.000000008979 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 236 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 5.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+00 0.111D+00-0.390D-01 0.898D-01-0.481D-01-0.128D+00 + Coeff-Com: 0.138D+00-0.379D-01 0.123D+00-0.423D-01 0.272D+00-0.425D+00 + Coeff-Com: 0.446D+00-0.824D+00 0.339D+00 0.431D+00-0.810D-01-0.227D+00 + Coeff-Com: 0.306D+01-0.205D+01 + Coeff: -0.106D+00 0.111D+00-0.390D-01 0.898D-01-0.481D-01-0.128D+00 + Coeff: 0.138D+00-0.379D-01 0.123D+00-0.423D-01 0.272D+00-0.425D+00 + Coeff: 0.446D+00-0.824D+00 0.339D+00 0.431D+00-0.810D-01-0.227D+00 + Coeff: 0.306D+01-0.205D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.56D-05 DE=-8.98D-09 OVMax= 5.53D-05 + + Cycle 237 Pass 1 IDiag 3: + E= 89.1509512146704 Delta-E= 0.000000019965 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 237 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D+00-0.317D+00-0.796D-02 0.804D-01-0.450D-01-0.570D-01 + Coeff-Com: 0.355D-01-0.597D-02 0.139D+00-0.369D-01 0.166D+00-0.311D+00 + Coeff-Com: 0.219D+00-0.552D+00 0.185D+00 0.560D+00-0.109D+00-0.244D+00 + Coeff-Com: -0.553D+00 0.156D+01 + Coeff: 0.290D+00-0.317D+00-0.796D-02 0.804D-01-0.450D-01-0.570D-01 + Coeff: 0.355D-01-0.597D-02 0.139D+00-0.369D-01 0.166D+00-0.311D+00 + Coeff: 0.219D+00-0.552D+00 0.185D+00 0.560D+00-0.109D+00-0.244D+00 + Coeff: -0.553D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.47D-05 DE= 2.00D-08 OVMax= 1.30D-05 + + Cycle 238 Pass 1 IDiag 3: + E= 89.1509512183884 Delta-E= 0.000000003718 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 238 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-01-0.200D-01-0.152D-01-0.210D-02 0.310D-01-0.154D+00 + Coeff-Com: 0.141D+00-0.287D-01 0.146D+00-0.105D+00 0.713D-02-0.423D-01 + Coeff-Com: 0.177D+00-0.522D+00 0.252D+00 0.396D+00-0.687D-01-0.233D+00 + Coeff-Com: -0.646D+00 0.166D+01 + Coeff: 0.300D-01-0.200D-01-0.152D-01-0.210D-02 0.310D-01-0.154D+00 + Coeff: 0.141D+00-0.287D-01 0.146D+00-0.105D+00 0.713D-02-0.423D-01 + Coeff: 0.177D+00-0.522D+00 0.252D+00 0.396D+00-0.687D-01-0.233D+00 + Coeff: -0.646D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-07 MaxDP=2.22D-05 DE= 3.72D-09 OVMax= 3.51D-05 + + Cycle 239 Pass 1 IDiag 3: + E= 89.1509512140419 Delta-E= -0.000000004346 Rises=F Damp=F + DIIS: error= 5.32D-06 at cycle 239 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.32D-06 + ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.183D+00-0.251D-01 0.337D-01-0.200D-01-0.142D+00 + Coeff-Com: 0.150D+00-0.279D-01 0.174D+00-0.116D+00 0.993D-01-0.320D+00 + Coeff-Com: 0.380D+00-0.617D+00 0.290D+00 0.419D+00-0.563D-01-0.248D+00 + Coeff-Com: 0.201D+01-0.100D+01 + Coeff: -0.169D+00 0.183D+00-0.251D-01 0.337D-01-0.200D-01-0.142D+00 + Coeff: 0.150D+00-0.279D-01 0.174D+00-0.116D+00 0.993D-01-0.320D+00 + Coeff: 0.380D+00-0.617D+00 0.290D+00 0.419D+00-0.563D-01-0.248D+00 + Coeff: 0.201D+01-0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.99D-05 DE=-4.35D-09 OVMax= 2.99D-05 + + Cycle 240 Pass 1 IDiag 3: + E= 89.1509512195398 Delta-E= 0.000000005498 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 240 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.32D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00-0.196D+00 0.779D-02 0.326D-01-0.152D-01-0.105D+00 + Coeff-Com: 0.812D-01-0.110D-01 0.206D+00-0.126D+00-0.433D-01-0.432D-01 + Coeff-Com: 0.187D+00-0.529D+00 0.212D+00 0.510D+00-0.108D+00-0.247D+00 + Coeff-Com: -0.955D+00 0.197D+01 + Coeff: 0.177D+00-0.196D+00 0.779D-02 0.326D-01-0.152D-01-0.105D+00 + Coeff: 0.812D-01-0.110D-01 0.206D+00-0.126D+00-0.433D-01-0.432D-01 + Coeff: 0.187D+00-0.529D+00 0.212D+00 0.510D+00-0.108D+00-0.247D+00 + Coeff: -0.955D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=7.69D-06 DE= 5.50D-09 OVMax= 1.38D-05 + + Cycle 241 Pass 1 IDiag 1: + E= 89.1509512180155 Delta-E= -0.000000001524 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 241 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D+00-0.431D+00 0.211D-01 0.194D-01 0.638D-02-0.883D-01 + Coeff-Com: 0.424D-01-0.393D-02 0.201D+00-0.113D+00-0.890D-01 0.843D-01 + Coeff-Com: 0.373D-01-0.423D+00 0.160D+00 0.534D+00-0.119D+00-0.249D+00 + Coeff-Com: 0.185D+01-0.835D+00 + Coeff: 0.398D+00-0.431D+00 0.211D-01 0.194D-01 0.638D-02-0.883D-01 + Coeff: 0.424D-01-0.393D-02 0.201D+00-0.113D+00-0.890D-01 0.843D-01 + Coeff: 0.373D-01-0.423D+00 0.160D+00 0.534D+00-0.119D+00-0.249D+00 + Coeff: 0.185D+01-0.835D+00 + RMSDP=2.08D-07 MaxDP=1.63D-05 DE=-1.52D-09 OVMax= 1.38D-05 + + Cycle 242 Pass 1 IDiag 3: + E= 89.1509512136508 Delta-E= -0.000000004365 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 242 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D+00-0.169D+00-0.135D-01 0.103D-01 0.272D-01-0.130D+00 + Coeff-Com: 0.113D+00-0.231D-01 0.115D+00-0.737D-01 0.185D-01 0.279D-01 + Coeff-Com: 0.109D+00-0.528D+00 0.223D+00 0.434D+00-0.963D-01-0.223D+00 + Coeff-Com: 0.122D+01-0.209D+00 + Coeff: 0.170D+00-0.169D+00-0.135D-01 0.103D-01 0.272D-01-0.130D+00 + Coeff: 0.113D+00-0.231D-01 0.115D+00-0.737D-01 0.185D-01 0.279D-01 + Coeff: 0.109D+00-0.528D+00 0.223D+00 0.434D+00-0.963D-01-0.223D+00 + Coeff: 0.122D+01-0.209D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=1.47D-05 DE=-4.36D-09 OVMax= 1.34D-05 + + Cycle 243 Pass 1 IDiag 3: + E= 89.1509512086150 Delta-E= -0.000000005036 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 243 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D+00 0.384D+00-0.678D-01 0.623D-01 0.158D-01-0.177D+00 + Coeff-Com: 0.173D+00-0.540D-01 0.264D-01 0.812D-02 0.295D+00-0.345D+00 + Coeff-Com: 0.377D+00-0.791D+00 0.325D+00 0.375D+00-0.709D-01-0.195D+00 + Coeff-Com: 0.371D+01-0.271D+01 + Coeff: -0.344D+00 0.384D+00-0.678D-01 0.623D-01 0.158D-01-0.177D+00 + Coeff: 0.173D+00-0.540D-01 0.264D-01 0.812D-02 0.295D+00-0.345D+00 + Coeff: 0.377D+00-0.791D+00 0.325D+00 0.375D+00-0.709D-01-0.195D+00 + Coeff: 0.371D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.60D-07 MaxDP=3.03D-05 DE=-5.04D-09 OVMax= 4.44D-05 + + Cycle 244 Pass 1 IDiag 3: + E= 89.1509512131288 Delta-E= 0.000000004514 Rises=F Damp=F + DIIS: error= 5.31D-06 at cycle 244 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.31D-06 + ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 5.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.304D+00 0.270D-01 0.772D-03-0.248D-01-0.545D-01 + Coeff-Com: 0.602D-01-0.593D-02 0.187D+00-0.147D+00-0.853D-01-0.282D+00 + Coeff-Com: 0.350D+00-0.378D+00 0.119D+00 0.579D+00-0.555D-01-0.274D+00 + Coeff-Com: -0.494D+00 0.150D+01 + Coeff: 0.278D+00-0.304D+00 0.270D-01 0.772D-03-0.248D-01-0.545D-01 + Coeff: 0.602D-01-0.593D-02 0.187D+00-0.147D+00-0.853D-01-0.282D+00 + Coeff: 0.350D+00-0.378D+00 0.119D+00 0.579D+00-0.555D-01-0.274D+00 + Coeff: -0.494D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.97D-07 MaxDP=3.63D-05 DE= 4.51D-09 OVMax= 5.46D-05 + + Cycle 245 Pass 1 IDiag 3: + E= 89.1509512099246 Delta-E= -0.000000003204 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 245 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.31D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.354D+00 0.395D-01-0.178D-02-0.299D-01-0.677D-01 + Coeff-Com: 0.695D-01 0.149D-02 0.221D+00-0.172D+00-0.967D-01-0.299D+00 + Coeff-Com: 0.253D+00-0.267D+00 0.990D-01 0.599D+00-0.664D-01-0.259D+00 + Coeff-Com: 0.154D+01-0.531D+00 + Coeff: 0.321D+00-0.354D+00 0.395D-01-0.178D-02-0.299D-01-0.677D-01 + Coeff: 0.695D-01 0.149D-02 0.221D+00-0.172D+00-0.967D-01-0.299D+00 + Coeff: 0.253D+00-0.267D+00 0.990D-01 0.599D+00-0.664D-01-0.259D+00 + Coeff: 0.154D+01-0.531D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-07 MaxDP=3.21D-05 DE=-3.20D-09 OVMax= 4.71D-05 + + Cycle 246 Pass 1 IDiag 3: + E= 89.1509512102375 Delta-E= 0.000000000313 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 246 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D-01-0.717D-01-0.212D-01 0.627D-02 0.350D-01-0.119D+00 + Coeff-Com: 0.104D+00-0.285D-01 0.871D-01-0.632D-01 0.548D-02-0.305D-02 + Coeff-Com: 0.269D+00-0.652D+00 0.235D+00 0.426D+00-0.590D-01-0.238D+00 + Coeff-Com: 0.398D+00 0.610D+00 + Coeff: 0.802D-01-0.717D-01-0.212D-01 0.627D-02 0.350D-01-0.119D+00 + Coeff: 0.104D+00-0.285D-01 0.871D-01-0.632D-01 0.548D-02-0.305D-02 + Coeff: 0.269D+00-0.652D+00 0.235D+00 0.426D+00-0.590D-01-0.238D+00 + Coeff: 0.398D+00 0.610D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=2.84D-05 DE= 3.13D-10 OVMax= 4.26D-05 + + Cycle 247 Pass 1 IDiag 3: + E= 89.1509511990671 Delta-E= -0.000000011170 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 247 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.869D-01 0.110D+00-0.683D-01 0.785D-01 0.118D-01-0.144D+00 + Coeff-Com: 0.139D+00-0.540D-01 0.316D-01 0.362D-01 0.145D+00-0.177D+00 + Coeff-Com: 0.551D+00-0.104D+01 0.399D+00 0.362D+00-0.108D+00-0.188D+00 + Coeff-Com: 0.274D+01-0.174D+01 + Coeff: -0.869D-01 0.110D+00-0.683D-01 0.785D-01 0.118D-01-0.144D+00 + Coeff: 0.139D+00-0.540D-01 0.316D-01 0.362D-01 0.145D+00-0.177D+00 + Coeff: 0.551D+00-0.104D+01 0.399D+00 0.362D+00-0.108D+00-0.188D+00 + Coeff: 0.274D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.33D-07 MaxDP=6.11D-05 DE=-1.12D-08 OVMax= 9.03D-05 + + Cycle 248 Pass 1 IDiag 3: + E= 89.1509512160255 Delta-E= 0.000000016958 Rises=F Damp=F + DIIS: error= 5.30D-06 at cycle 248 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.30D-06 + ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D+00-0.368D+00 0.144D-01 0.615D-01-0.371D-01-0.106D+00 + Coeff-Com: 0.804D-01 0.189D-01 0.149D+00-0.732D-01 0.339D+00-0.331D+00 + Coeff-Com: -0.146D+00-0.293D+00 0.101D+00 0.574D+00-0.121D+00-0.206D+00 + Coeff-Com: -0.959D+00 0.197D+01 + Coeff: 0.333D+00-0.368D+00 0.144D-01 0.615D-01-0.371D-01-0.106D+00 + Coeff: 0.804D-01 0.189D-01 0.149D+00-0.732D-01 0.339D+00-0.331D+00 + Coeff: -0.146D+00-0.293D+00 0.101D+00 0.574D+00-0.121D+00-0.206D+00 + Coeff: -0.959D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.92D-07 MaxDP=3.61D-05 DE= 1.70D-08 OVMax= 5.01D-05 + + Cycle 249 Pass 1 IDiag 3: + E= 89.1509512264520 Delta-E= 0.000000010426 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 249 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D+00-0.153D+00-0.284D-01 0.289D-01 0.463D-01-0.141D+00 + Coeff-Com: 0.101D+00-0.324D-01 0.892D-01-0.688D-02 0.996D-02 0.102D+00 + Coeff-Com: 0.202D+00-0.755D+00 0.248D+00 0.444D+00-0.116D+00-0.206D+00 + Coeff-Com: -0.277D+00 0.129D+01 + Coeff: 0.157D+00-0.153D+00-0.284D-01 0.289D-01 0.463D-01-0.141D+00 + Coeff: 0.101D+00-0.324D-01 0.892D-01-0.688D-02 0.996D-02 0.102D+00 + Coeff: 0.202D+00-0.755D+00 0.248D+00 0.444D+00-0.116D+00-0.206D+00 + Coeff: -0.277D+00 0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=1.55D-05 DE= 1.04D-08 OVMax= 2.83D-05 + + Cycle 250 Pass 1 IDiag 3: + E= 89.1509512197690 Delta-E= -0.000000006683 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 250 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+00-0.157D+00-0.375D-01 0.559D-01 0.292D-01-0.133D+00 + Coeff-Com: 0.968D-01-0.340D-01 0.724D-01 0.189D-01 0.105D+00 0.441D-01 + Coeff-Com: 0.242D+00-0.867D+00 0.255D+00 0.461D+00-0.999D-01-0.223D+00 + Coeff-Com: 0.173D+01-0.713D+00 + Coeff: 0.159D+00-0.157D+00-0.375D-01 0.559D-01 0.292D-01-0.133D+00 + Coeff: 0.968D-01-0.340D-01 0.724D-01 0.189D-01 0.105D+00 0.441D-01 + Coeff: 0.242D+00-0.867D+00 0.255D+00 0.461D+00-0.999D-01-0.223D+00 + Coeff: 0.173D+01-0.713D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=1.11D-05 DE=-6.68D-09 OVMax= 2.04D-05 + + Cycle 251 Pass 1 IDiag 3: + E= 89.1509512228586 Delta-E= 0.000000003090 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 251 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.26D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D+00-0.202D+00 0.457D-02-0.711D-02 0.142D-01-0.920D-01 + Coeff-Com: 0.767D-01-0.532D-02 0.148D+00-0.990D-01 0.455D-01-0.144D-01 + Coeff-Com: -0.635D-01-0.335D+00 0.213D+00 0.441D+00-0.959D-01-0.234D+00 + Coeff-Com: -0.135D+01 0.236D+01 + Coeff: 0.193D+00-0.202D+00 0.457D-02-0.711D-02 0.142D-01-0.920D-01 + Coeff: 0.767D-01-0.532D-02 0.148D+00-0.990D-01 0.455D-01-0.144D-01 + Coeff: -0.635D-01-0.335D+00 0.213D+00 0.441D+00-0.959D-01-0.234D+00 + Coeff: -0.135D+01 0.236D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=2.79D-05 DE= 3.09D-09 OVMax= 4.25D-05 + + Cycle 252 Pass 1 IDiag 3: + E= 89.1509512190651 Delta-E= -0.000000003794 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 252 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.27D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D+00-0.303D+00 0.303D-01-0.900D-02 0.528D-02-0.836D-01 + Coeff-Com: 0.507D-01 0.160D-01 0.177D+00-0.106D+00 0.102D+00-0.151D+00 + Coeff-Com: -0.102D+00-0.227D+00 0.155D+00 0.505D+00-0.143D+00-0.206D+00 + Coeff-Com: 0.297D+01-0.196D+01 + Coeff: 0.276D+00-0.303D+00 0.303D-01-0.900D-02 0.528D-02-0.836D-01 + Coeff: 0.507D-01 0.160D-01 0.177D+00-0.106D+00 0.102D+00-0.151D+00 + Coeff: -0.102D+00-0.227D+00 0.155D+00 0.505D+00-0.143D+00-0.206D+00 + Coeff: 0.297D+01-0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.80D-07 MaxDP=6.30D-05 DE=-3.79D-09 OVMax= 9.99D-05 + + Cycle 253 Pass 1 IDiag 3: + E= 89.1509512236580 Delta-E= 0.000000004593 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 253 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.25D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.977D-01-0.896D-01-0.207D-01 0.346D-02 0.440D-01-0.143D+00 + Coeff-Com: 0.116D+00-0.223D-01 0.115D+00-0.573D-01 0.733D-02 0.237D-01 + Coeff-Com: 0.641D-01-0.498D+00 0.236D+00 0.426D+00-0.128D+00-0.183D+00 + Coeff-Com: 0.147D+00 0.861D+00 + Coeff: 0.977D-01-0.896D-01-0.207D-01 0.346D-02 0.440D-01-0.143D+00 + Coeff: 0.116D+00-0.223D-01 0.115D+00-0.573D-01 0.733D-02 0.237D-01 + Coeff: 0.641D-01-0.498D+00 0.236D+00 0.426D+00-0.128D+00-0.183D+00 + Coeff: 0.147D+00 0.861D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=2.89D-05 DE= 4.59D-09 OVMax= 3.76D-05 + + Cycle 254 Pass 1 IDiag 3: + E= 89.1509512120092 Delta-E= -0.000000011649 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 254 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.25D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-01 0.399D-02-0.406D-01 0.239D-01 0.418D-01-0.156D+00 + Coeff-Com: 0.130D+00-0.294D-01 0.958D-01-0.203D-01 0.784D-01-0.381D-01 + Coeff-Com: 0.104D+00-0.600D+00 0.261D+00 0.445D+00-0.156D+00-0.163D+00 + Coeff-Com: 0.161D+01-0.602D+00 + Coeff: 0.128D-01 0.399D-02-0.406D-01 0.239D-01 0.418D-01-0.156D+00 + Coeff: 0.130D+00-0.294D-01 0.958D-01-0.203D-01 0.784D-01-0.381D-01 + Coeff: 0.104D+00-0.600D+00 0.261D+00 0.445D+00-0.156D+00-0.163D+00 + Coeff: 0.161D+01-0.602D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=2.44D-05 DE=-1.16D-08 OVMax= 3.64D-05 + + Cycle 255 Pass 1 IDiag 3: + E= 89.1509512178372 Delta-E= 0.000000005828 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 255 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D+00-0.173D+00-0.118D-01 0.469D-01-0.173D-01-0.117D+00 + Coeff-Com: 0.105D+00-0.135D-01 0.155D+00-0.633D-01 0.160D+00-0.403D+00 + Coeff-Com: 0.139D+00-0.383D+00 0.226D+00 0.480D+00-0.118D+00-0.186D+00 + Coeff-Com: -0.187D+01 0.289D+01 + Coeff: 0.161D+00-0.173D+00-0.118D-01 0.469D-01-0.173D-01-0.117D+00 + Coeff: 0.105D+00-0.135D-01 0.155D+00-0.633D-01 0.160D+00-0.403D+00 + Coeff: 0.139D+00-0.383D+00 0.226D+00 0.480D+00-0.118D+00-0.186D+00 + Coeff: -0.187D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=2.47D-05 DE= 5.83D-09 OVMax= 3.25D-05 + + Cycle 256 Pass 1 IDiag 3: + E= 89.1509512245857 Delta-E= 0.000000006748 Rises=F Damp=F + DIIS: error= 5.22D-06 at cycle 256 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.22D-06 + ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D+00-0.151D+00-0.181D-01 0.264D-01 0.420D-01-0.150D+00 + Coeff-Com: 0.994D-01-0.195D-01 0.143D+00-0.581D-01-0.987D-01 0.103D+00 + Coeff-Com: 0.121D+00-0.518D+00 0.249D+00 0.394D+00-0.155D+00-0.168D+00 + Coeff-Com: -0.412D+00 0.142D+01 + Coeff: 0.149D+00-0.151D+00-0.181D-01 0.264D-01 0.420D-01-0.150D+00 + Coeff: 0.994D-01-0.195D-01 0.143D+00-0.581D-01-0.987D-01 0.103D+00 + Coeff: 0.121D+00-0.518D+00 0.249D+00 0.394D+00-0.155D+00-0.168D+00 + Coeff: -0.412D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.88D-05 DE= 6.75D-09 OVMax= 3.37D-05 + + Cycle 257 Pass 1 IDiag 3: + E= 89.1509512169596 Delta-E= -0.000000007626 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 257 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.22D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.160D+00-0.168D+00-0.242D-01 0.544D-01 0.213D-01-0.140D+00 + Coeff-Com: 0.916D-01-0.180D-01 0.145D+00-0.473D-01-0.109D-01-0.375D-01 + Coeff-Com: 0.222D+00-0.623D+00 0.251D+00 0.463D+00-0.164D+00-0.190D+00 + Coeff-Com: 0.207D+01-0.105D+01 + Coeff: 0.160D+00-0.168D+00-0.242D-01 0.544D-01 0.213D-01-0.140D+00 + Coeff: 0.916D-01-0.180D-01 0.145D+00-0.473D-01-0.109D-01-0.375D-01 + Coeff: 0.222D+00-0.623D+00 0.251D+00 0.463D+00-0.164D+00-0.190D+00 + Coeff: 0.207D+01-0.105D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.84D-07 MaxDP=2.18D-05 DE=-7.63D-09 OVMax= 3.99D-05 + + Cycle 258 Pass 1 IDiag 3: + E= 89.1509512242001 Delta-E= 0.000000007240 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 258 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D+00-0.217D+00-0.128D-01 0.328D-01 0.190D-01-0.128D+00 + Coeff-Com: 0.914D-01-0.132D-01 0.130D+00-0.574D-01 0.410D-01-0.724D-01 + Coeff-Com: 0.143D+00-0.528D+00 0.247D+00 0.412D+00-0.103D+00-0.204D+00 + Coeff-Com: -0.700D+00 0.171D+01 + Coeff: 0.209D+00-0.217D+00-0.128D-01 0.328D-01 0.190D-01-0.128D+00 + Coeff: 0.914D-01-0.132D-01 0.130D+00-0.574D-01 0.410D-01-0.724D-01 + Coeff: 0.143D+00-0.528D+00 0.247D+00 0.412D+00-0.103D+00-0.204D+00 + Coeff: -0.700D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=2.14D-05 DE= 7.24D-09 OVMax= 3.27D-05 + + Cycle 259 Pass 1 IDiag 3: + E= 89.1509512198363 Delta-E= -0.000000004364 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 259 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.243D+00-0.104D-01 0.244D-01 0.278D-01-0.115D+00 + Coeff-Com: 0.674D-01-0.538D-02 0.115D+00-0.320D-01 0.784D-01-0.472D-01 + Coeff-Com: 0.353D-01-0.464D+00 0.242D+00 0.385D+00-0.118D+00-0.184D+00 + Coeff-Com: 0.196D+01-0.950D+00 + Coeff: 0.235D+00-0.243D+00-0.104D-01 0.244D-01 0.278D-01-0.115D+00 + Coeff: 0.674D-01-0.538D-02 0.115D+00-0.320D-01 0.784D-01-0.472D-01 + Coeff: 0.353D-01-0.464D+00 0.242D+00 0.385D+00-0.118D+00-0.184D+00 + Coeff: 0.196D+01-0.950D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.68D-05 DE=-4.36D-09 OVMax= 4.66D-05 + + Cycle 260 Pass 1 IDiag 3: + E= 89.1509512181883 Delta-E= -0.000000001648 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 260 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D+00-0.116D+00-0.524D-02-0.471D-02 0.401D-01-0.155D+00 + Coeff-Com: 0.128D+00-0.229D-01 0.157D+00-0.107D+00-0.119D+00 0.555D-01 + Coeff-Com: 0.101D+00-0.408D+00 0.236D+00 0.379D+00-0.105D+00-0.179D+00 + Coeff-Com: 0.679D+00 0.329D+00 + Coeff: 0.118D+00-0.116D+00-0.524D-02-0.471D-02 0.401D-01-0.155D+00 + Coeff: 0.128D+00-0.229D-01 0.157D+00-0.107D+00-0.119D+00 0.555D-01 + Coeff: 0.101D+00-0.408D+00 0.236D+00 0.379D+00-0.105D+00-0.179D+00 + Coeff: 0.679D+00 0.329D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.91D-07 MaxDP=3.39D-05 DE=-1.65D-09 OVMax= 5.34D-05 + + Cycle 261 Pass 1 IDiag 3: + E= 89.1509512092916 Delta-E= -0.000000008897 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 261 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+00 0.119D+00-0.569D-02-0.236D-02 0.217D-01-0.181D+00 + Coeff-Com: 0.166D+00-0.255D-01 0.199D+00-0.105D+00-0.209D-01-0.106D+00 + Coeff-Com: -0.202D-01-0.286D+00 0.224D+00 0.394D+00-0.164D+00-0.103D+00 + Coeff-Com: 0.306D+01-0.205D+01 + Coeff: -0.108D+00 0.119D+00-0.569D-02-0.236D-02 0.217D-01-0.181D+00 + Coeff: 0.166D+00-0.255D-01 0.199D+00-0.105D+00-0.209D-01-0.106D+00 + Coeff: -0.202D-01-0.286D+00 0.224D+00 0.394D+00-0.164D+00-0.103D+00 + Coeff: 0.306D+01-0.205D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.15D-07 MaxDP=8.46D-05 DE=-8.90D-09 OVMax= 1.31D-04 + + Cycle 262 Pass 1 IDiag 3: + E= 89.1509512260627 Delta-E= 0.000000016771 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 262 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D+00-0.208D+00-0.510D-02 0.217D-01 0.291D-01-0.609D-01 + Coeff-Com: -0.644D-02 0.132D-01 0.797D-01 0.314D-01 0.242D+00-0.305D+00 + Coeff-Com: 0.405D-02-0.376D+00 0.195D+00 0.441D+00-0.165D+00-0.133D+00 + Coeff-Com: -0.427D+00 0.144D+01 + Coeff: 0.196D+00-0.208D+00-0.510D-02 0.217D-01 0.291D-01-0.609D-01 + Coeff: -0.644D-02 0.132D-01 0.797D-01 0.314D-01 0.242D+00-0.305D+00 + Coeff: 0.405D-02-0.376D+00 0.195D+00 0.441D+00-0.165D+00-0.133D+00 + Coeff: -0.427D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=2.08D-05 DE= 1.68D-08 OVMax= 4.11D-05 + + Cycle 263 Pass 1 IDiag 3: + E= 89.1509512230832 Delta-E= -0.000000002980 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 263 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.18D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 5.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.888D-01-0.894D-01-0.810D-02 0.908D-02 0.290D-01-0.124D+00 + Coeff-Com: 0.893D-01-0.111D-01 0.125D+00-0.480D-01 0.709D-01-0.151D+00 + Coeff-Com: 0.518D-01-0.375D+00 0.253D+00 0.362D+00-0.143D+00-0.139D+00 + Coeff-Com: 0.343D+00 0.667D+00 + Coeff: 0.888D-01-0.894D-01-0.810D-02 0.908D-02 0.290D-01-0.124D+00 + Coeff: 0.893D-01-0.111D-01 0.125D+00-0.480D-01 0.709D-01-0.151D+00 + Coeff: 0.518D-01-0.375D+00 0.253D+00 0.362D+00-0.143D+00-0.139D+00 + Coeff: 0.343D+00 0.667D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=2.32D-05 DE=-2.98D-09 OVMax= 3.51D-05 + + Cycle 264 Pass 1 IDiag 3: + E= 89.1509512160628 Delta-E= -0.000000007020 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 264 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.19D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-02 0.788D-02-0.134D-01 0.165D-01 0.169D-01-0.147D+00 + Coeff-Com: 0.130D+00-0.198D-01 0.132D+00-0.595D-01 0.866D-01-0.178D+00 + Coeff-Com: 0.551D-01-0.382D+00 0.299D+00 0.321D+00-0.155D+00-0.116D+00 + Coeff-Com: 0.158D+01-0.570D+00 + Coeff: -0.266D-02 0.788D-02-0.134D-01 0.165D-01 0.169D-01-0.147D+00 + Coeff: 0.130D+00-0.198D-01 0.132D+00-0.595D-01 0.866D-01-0.178D+00 + Coeff: 0.551D-01-0.382D+00 0.299D+00 0.321D+00-0.155D+00-0.116D+00 + Coeff: 0.158D+01-0.570D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=1.90D-05 DE=-7.02D-09 OVMax= 2.94D-05 + + Cycle 265 Pass 1 IDiag 3: + E= 89.1509512196799 Delta-E= 0.000000003617 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 265 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-01-0.487D-01-0.241D-02 0.319D-01-0.204D-01-0.117D+00 + Coeff-Com: 0.111D+00-0.120D-01 0.178D+00-0.959D-01 0.108D+00-0.444D+00 + Coeff-Com: 0.208D+00-0.360D+00 0.208D+00 0.469D+00-0.103D+00-0.158D+00 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff: 0.401D-01-0.487D-01-0.241D-02 0.319D-01-0.204D-01-0.117D+00 + Coeff: 0.111D+00-0.120D-01 0.178D+00-0.959D-01 0.108D+00-0.444D+00 + Coeff: 0.208D+00-0.360D+00 0.208D+00 0.469D+00-0.103D+00-0.158D+00 + Coeff: -0.116D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=2.59D-05 DE= 3.62D-09 OVMax= 4.61D-05 + + Cycle 266 Pass 1 IDiag 3: + E= 89.1509512184239 Delta-E= -0.000000001256 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 266 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-01 0.157D-01-0.203D-03 0.941D-02-0.763D-02-0.138D+00 + Coeff-Com: 0.143D+00-0.223D-01 0.190D+00-0.123D+00 0.275D-01-0.380D+00 + Coeff-Com: 0.175D+00-0.285D+00 0.208D+00 0.452D+00-0.894D-01-0.166D+00 + Coeff-Com: 0.163D+01-0.618D+00 + Coeff: -0.166D-01 0.157D-01-0.203D-03 0.941D-02-0.763D-02-0.138D+00 + Coeff: 0.143D+00-0.223D-01 0.190D+00-0.123D+00 0.275D-01-0.380D+00 + Coeff: 0.175D+00-0.285D+00 0.208D+00 0.452D+00-0.894D-01-0.166D+00 + Coeff: 0.163D+01-0.618D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=2.27D-05 DE=-1.26D-09 OVMax= 3.55D-05 + + Cycle 267 Pass 1 IDiag 3: + E= 89.1509512154889 Delta-E= -0.000000002935 Rises=F Damp=F + DIIS: error= 5.20D-06 at cycle 267 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.18D-06 + ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D+00-0.224D+00-0.739D-02 0.239D-01 0.328D-01-0.115D+00 + Coeff-Com: 0.613D-01-0.572D-02 0.126D+00-0.372D-01 0.219D-01-0.303D-01 + Coeff-Com: 0.802D-01-0.443D+00 0.243D+00 0.332D+00-0.146D+00-0.132D+00 + Coeff-Com: 0.895D+00 0.112D+00 + Coeff: 0.214D+00-0.224D+00-0.739D-02 0.239D-01 0.328D-01-0.115D+00 + Coeff: 0.613D-01-0.572D-02 0.126D+00-0.372D-01 0.219D-01-0.303D-01 + Coeff: 0.802D-01-0.443D+00 0.243D+00 0.332D+00-0.146D+00-0.132D+00 + Coeff: 0.895D+00 0.112D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=2.94D-05 DE=-2.93D-09 OVMax= 5.59D-05 + + Cycle 268 Pass 1 IDiag 3: + E= 89.1509512058492 Delta-E= -0.000000009640 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 268 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.20D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.188D+00-0.131D-01 0.501D-01-0.402D-03-0.129D+00 + Coeff-Com: 0.102D+00-0.229D-01 0.169D+00-0.727D-01-0.393D-01-0.146D+00 + Coeff-Com: 0.320D+00-0.613D+00 0.300D+00 0.403D+00-0.129D+00-0.172D+00 + Coeff-Com: 0.193D+01-0.925D+00 + Coeff: 0.175D+00-0.188D+00-0.131D-01 0.501D-01-0.402D-03-0.129D+00 + Coeff: 0.102D+00-0.229D-01 0.169D+00-0.727D-01-0.393D-01-0.146D+00 + Coeff: 0.320D+00-0.613D+00 0.300D+00 0.403D+00-0.129D+00-0.172D+00 + Coeff: 0.193D+01-0.925D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.63D-07 MaxDP=3.78D-05 DE=-9.64D-09 OVMax= 7.70D-05 + + Cycle 269 Pass 1 IDiag 3: + E= 89.1509512126195 Delta-E= 0.000000006770 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 269 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.782D-01-0.782D-01-0.985D-02 0.195D-01 0.218D-01-0.151D+00 + Coeff-Com: 0.125D+00-0.158D-01 0.139D+00-0.100D+00 0.106D-01-0.869D-01 + Coeff-Com: 0.124D+00-0.396D+00 0.222D+00 0.338D+00-0.785D-01-0.167D+00 + Coeff-Com: 0.117D+00 0.888D+00 + Coeff: 0.782D-01-0.782D-01-0.985D-02 0.195D-01 0.218D-01-0.151D+00 + Coeff: 0.125D+00-0.158D-01 0.139D+00-0.100D+00 0.106D-01-0.869D-01 + Coeff: 0.124D+00-0.396D+00 0.222D+00 0.338D+00-0.785D-01-0.167D+00 + Coeff: 0.117D+00 0.888D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=2.94D-05 DE= 6.77D-09 OVMax= 3.27D-05 + + Cycle 270 Pass 1 IDiag 3: + E= 89.1509512004750 Delta-E= -0.000000012144 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 270 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.24D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.794D-01-0.827D-01-0.191D-01 0.594D-01-0.852D-03-0.161D+00 + Coeff-Com: 0.135D+00-0.199D-01 0.135D+00-0.873D-01 0.761D-01-0.171D+00 + Coeff-Com: 0.183D+00-0.463D+00 0.233D+00 0.342D+00-0.716D-01-0.169D+00 + Coeff-Com: 0.177D+01-0.768D+00 + Coeff: 0.794D-01-0.827D-01-0.191D-01 0.594D-01-0.852D-03-0.161D+00 + Coeff: 0.135D+00-0.199D-01 0.135D+00-0.873D-01 0.761D-01-0.171D+00 + Coeff: 0.183D+00-0.463D+00 0.233D+00 0.342D+00-0.716D-01-0.169D+00 + Coeff: 0.177D+01-0.768D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.50D-07 MaxDP=2.12D-05 DE=-1.21D-08 OVMax= 3.75D-05 + + Cycle 271 Pass 1 IDiag 1: + E= 89.1509512090252 Delta-E= 0.000000008550 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 271 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D+00-0.171D+00-0.118D-01 0.369D-01-0.103D-02-0.863D-01 + Coeff-Com: 0.489D-01 0.210D-02 0.146D+00-0.680D-01 0.105D+00-0.332D+00 + Coeff-Com: 0.355D+00-0.642D+00 0.286D+00 0.438D+00-0.724D-01-0.204D+00 + Coeff-Com: -0.138D+01 0.239D+01 + Coeff: 0.162D+00-0.171D+00-0.118D-01 0.369D-01-0.103D-02-0.863D-01 + Coeff: 0.489D-01 0.210D-02 0.146D+00-0.680D-01 0.105D+00-0.332D+00 + Coeff: 0.355D+00-0.642D+00 0.286D+00 0.438D+00-0.724D-01-0.204D+00 + Coeff: -0.138D+01 0.239D+01 + RMSDP=2.85D-07 MaxDP=1.98D-05 DE= 8.55D-09 OVMax= 3.75D-05 + + Cycle 272 Pass 1 IDiag 3: + E= 89.1509512140983 Delta-E= 0.000000005073 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 272 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-01-0.722D-01-0.894D-02 0.129D-01 0.206D-01-0.137D+00 + Coeff-Com: 0.121D+00-0.264D-01 0.125D+00-0.896D-01 0.336D-01-0.601D-01 + Coeff-Com: 0.109D+00-0.417D+00 0.149D+00 0.442D+00-0.676D-01-0.217D+00 + Coeff-Com: -0.623D+00 0.163D+01 + Coeff: 0.729D-01-0.722D-01-0.894D-02 0.129D-01 0.206D-01-0.137D+00 + Coeff: 0.121D+00-0.264D-01 0.125D+00-0.896D-01 0.336D-01-0.601D-01 + Coeff: 0.109D+00-0.417D+00 0.149D+00 0.442D+00-0.676D-01-0.217D+00 + Coeff: -0.623D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.14D-07 MaxDP=2.44D-05 DE= 5.07D-09 OVMax= 3.92D-05 + + Cycle 273 Pass 1 IDiag 3: + E= 89.1509512082876 Delta-E= -0.000000005811 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 273 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D+00 0.196D+00-0.166D-01 0.875D-01-0.652D-01-0.172D+00 + Coeff-Com: 0.186D+00-0.326D-01 0.220D+00-0.142D+00 0.150D+00-0.547D+00 + Coeff-Com: 0.291D+00-0.404D+00 0.208D+00 0.492D+00-0.599D-01-0.204D+00 + Coeff-Com: 0.391D+01-0.290D+01 + Coeff: -0.198D+00 0.196D+00-0.166D-01 0.875D-01-0.652D-01-0.172D+00 + Coeff: 0.186D+00-0.326D-01 0.220D+00-0.142D+00 0.150D+00-0.547D+00 + Coeff: 0.291D+00-0.404D+00 0.208D+00 0.492D+00-0.599D-01-0.204D+00 + Coeff: 0.391D+01-0.290D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.61D-07 MaxDP=6.67D-05 DE=-5.81D-09 OVMax= 1.06D-04 + + Cycle 274 Pass 1 IDiag 3: + E= 89.1509512304738 Delta-E= 0.000000022186 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 274 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D+00-0.454D+00 0.111D-01 0.893D-01-0.334D-01-0.856D-01 + Coeff-Com: 0.439D-01-0.507D-02 0.111D+00 0.670D-02 0.303D+00-0.372D+00 + Coeff-Com: 0.128D+00-0.515D+00 0.167D+00 0.519D+00-0.165D+00-0.170D+00 + Coeff-Com: -0.518D+00 0.153D+01 + Coeff: 0.410D+00-0.454D+00 0.111D-01 0.893D-01-0.334D-01-0.856D-01 + Coeff: 0.439D-01-0.507D-02 0.111D+00 0.670D-02 0.303D+00-0.372D+00 + Coeff: 0.128D+00-0.515D+00 0.167D+00 0.519D+00-0.165D+00-0.170D+00 + Coeff: -0.518D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.84D-05 DE= 2.22D-08 OVMax= 3.16D-05 + + Cycle 275 Pass 1 IDiag 3: + E= 89.1509512331004 Delta-E= 0.000000002627 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 275 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.16D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-01 0.982D-01-0.244D-01 0.172D-01 0.203D-01-0.147D+00 + Coeff-Com: 0.132D+00-0.271D-01 0.129D+00-0.662D-01 0.846D-01-0.107D+00 + Coeff-Com: 0.633D-02-0.341D+00 0.225D+00 0.342D+00-0.100D+00-0.167D+00 + Coeff-Com: -0.202D+00 0.121D+01 + Coeff: -0.841D-01 0.982D-01-0.244D-01 0.172D-01 0.203D-01-0.147D+00 + Coeff: 0.132D+00-0.271D-01 0.129D+00-0.662D-01 0.846D-01-0.107D+00 + Coeff: 0.633D-02-0.341D+00 0.225D+00 0.342D+00-0.100D+00-0.167D+00 + Coeff: -0.202D+00 0.121D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=2.26D-05 DE= 2.63D-09 OVMax= 4.13D-05 + + Cycle 276 Pass 1 IDiag 3: + E= 89.1509512260282 Delta-E= -0.000000007072 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 276 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D+00 0.211D+00-0.359D-01 0.595D-01-0.809D-02-0.160D+00 + Coeff-Com: 0.147D+00-0.313D-01 0.123D+00-0.542D-01 0.234D+00-0.294D+00 + Coeff-Com: 0.364D-01-0.379D+00 0.234D+00 0.381D+00-0.926D-01-0.187D+00 + Coeff-Com: 0.188D+01-0.872D+00 + Coeff: -0.196D+00 0.211D+00-0.359D-01 0.595D-01-0.809D-02-0.160D+00 + Coeff: 0.147D+00-0.313D-01 0.123D+00-0.542D-01 0.234D+00-0.294D+00 + Coeff: 0.364D-01-0.379D+00 0.234D+00 0.381D+00-0.926D-01-0.187D+00 + Coeff: 0.188D+01-0.872D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.18D-07 MaxDP=1.75D-05 DE=-7.07D-09 OVMax= 3.00D-05 + + Cycle 277 Pass 1 IDiag 3: + E= 89.1509512339990 Delta-E= 0.000000007971 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 277 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D+00-0.477D+00 0.584D-02 0.448D-01 0.435D-02-0.822D-01 + Coeff-Com: 0.276D-01 0.337D-02 0.155D+00-0.514D-01-0.759D-02-0.549D-01 + Coeff-Com: 0.152D+00-0.494D+00 0.230D+00 0.392D+00-0.123D+00-0.181D+00 + Coeff-Com: -0.831D+00 0.184D+01 + Coeff: 0.446D+00-0.477D+00 0.584D-02 0.448D-01 0.435D-02-0.822D-01 + Coeff: 0.276D-01 0.337D-02 0.155D+00-0.514D-01-0.759D-02-0.549D-01 + Coeff: 0.152D+00-0.494D+00 0.230D+00 0.392D+00-0.123D+00-0.181D+00 + Coeff: -0.831D+00 0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.09D-05 DE= 7.97D-09 OVMax= 1.53D-05 + + Cycle 278 Pass 1 IDiag 3: + E= 89.1509512316106 Delta-E= -0.000000002388 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 278 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.15D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D+00-0.309D+00 0.493D-03 0.157D-01 0.231D-01-0.103D+00 + Coeff-Com: 0.637D-01-0.743D-02 0.139D+00-0.591D-01-0.155D-01-0.104D-01 + Coeff-Com: 0.882D-01-0.429D+00 0.214D+00 0.373D+00-0.117D+00-0.171D+00 + Coeff-Com: 0.877D+00 0.133D+00 + Coeff: 0.293D+00-0.309D+00 0.493D-03 0.157D-01 0.231D-01-0.103D+00 + Coeff: 0.637D-01-0.743D-02 0.139D+00-0.591D-01-0.155D-01-0.104D-01 + Coeff: 0.882D-01-0.429D+00 0.214D+00 0.373D+00-0.117D+00-0.171D+00 + Coeff: 0.877D+00 0.133D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.70D-05 DE=-2.39D-09 OVMax= 2.45D-05 + + Cycle 279 Pass 1 IDiag 3: + E= 89.1509512242783 Delta-E= -0.000000007332 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 279 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.19D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00-0.110D+00-0.309D-01 0.828D-01-0.186D-01-0.127D+00 + Coeff-Com: 0.113D+00-0.258D-01 0.783D-01-0.161D-01 0.231D+00-0.237D+00 + Coeff-Com: 0.995D-01-0.525D+00 0.243D+00 0.409D+00-0.838D-01-0.196D+00 + Coeff-Com: 0.302D+01-0.201D+01 + Coeff: 0.107D+00-0.110D+00-0.309D-01 0.828D-01-0.186D-01-0.127D+00 + Coeff: 0.113D+00-0.258D-01 0.783D-01-0.161D-01 0.231D+00-0.237D+00 + Coeff: 0.995D-01-0.525D+00 0.243D+00 0.409D+00-0.838D-01-0.196D+00 + Coeff: 0.302D+01-0.201D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.16D-07 MaxDP=3.33D-05 DE=-7.33D-09 OVMax= 4.55D-05 + + Cycle 280 Pass 1 IDiag 3: + E= 89.1509512371022 Delta-E= 0.000000012824 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 280 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 5.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D+00-0.475D+00-0.603D-03 0.481D-01 0.149D-02-0.800D-01 + Coeff-Com: 0.379D-01 0.763D-02 0.106D+00-0.351D-01 0.827D-01-0.135D+00 + Coeff-Com: 0.110D+00-0.441D+00 0.161D+00 0.459D+00-0.896D-01-0.214D+00 + Coeff-Com: -0.570D+00 0.158D+01 + Coeff: 0.447D+00-0.475D+00-0.603D-03 0.481D-01 0.149D-02-0.800D-01 + Coeff: 0.379D-01 0.763D-02 0.106D+00-0.351D-01 0.827D-01-0.135D+00 + Coeff: 0.110D+00-0.441D+00 0.161D+00 0.459D+00-0.896D-01-0.214D+00 + Coeff: -0.570D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=1.75D-05 DE= 1.28D-08 OVMax= 2.81D-05 + + Cycle 281 Pass 1 IDiag 3: + E= 89.1509512357889 Delta-E= -0.000000001313 Rises=F Damp=F + DIIS: error= 5.17D-06 at cycle 281 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.16D-06 + ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D+00-0.303D+00-0.293D-02 0.251D-01 0.166D-01-0.104D+00 + Coeff-Com: 0.686D-01-0.239D-02 0.116D+00-0.580D-01 0.480D-01-0.103D+00 + Coeff-Com: 0.980D-01-0.405D+00 0.168D+00 0.430D+00-0.873D-01-0.202D+00 + Coeff-Com: 0.106D+01-0.551D-01 + Coeff: 0.288D+00-0.303D+00-0.293D-02 0.251D-01 0.166D-01-0.104D+00 + Coeff: 0.686D-01-0.239D-02 0.116D+00-0.580D-01 0.480D-01-0.103D+00 + Coeff: 0.980D-01-0.405D+00 0.168D+00 0.430D+00-0.873D-01-0.202D+00 + Coeff: 0.106D+01-0.551D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=1.86D-05 DE=-1.31D-09 OVMax= 2.60D-05 + + Cycle 282 Pass 1 IDiag 3: + E= 89.1509512286893 Delta-E= -0.000000007100 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 282 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.17D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.239D+00-0.270D-01 0.479D-01 0.216D-01-0.986D-01 + Coeff-Com: 0.576D-01-0.611D-02 0.617D-01-0.128D-01 0.758D-01-0.189D-01 + Coeff-Com: 0.141D+00-0.584D+00 0.244D+00 0.370D+00-0.660D-01-0.212D+00 + Coeff-Com: 0.250D+01-0.149D+01 + Coeff: 0.235D+00-0.239D+00-0.270D-01 0.479D-01 0.216D-01-0.986D-01 + Coeff: 0.576D-01-0.611D-02 0.617D-01-0.128D-01 0.758D-01-0.189D-01 + Coeff: 0.141D+00-0.584D+00 0.244D+00 0.370D+00-0.660D-01-0.212D+00 + Coeff: 0.250D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=2.48D-05 DE=-7.10D-09 OVMax= 4.34D-05 + + Cycle 283 Pass 1 IDiag 3: + E= 89.1509512366711 Delta-E= 0.000000007982 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 283 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D+00-0.348D+00-0.299D-02 0.136D-01 0.365D-01-0.962D-01 + Coeff-Com: 0.508D-01-0.197D-02 0.959D-01-0.606D-01-0.837D-01 0.117D+00 + Coeff-Com: 0.536D-01-0.386D+00 0.153D+00 0.396D+00-0.606D-01-0.221D+00 + Coeff-Com: -0.386D+00 0.140D+01 + Coeff: 0.335D+00-0.348D+00-0.299D-02 0.136D-01 0.365D-01-0.962D-01 + Coeff: 0.508D-01-0.197D-02 0.959D-01-0.606D-01-0.837D-01 0.117D+00 + Coeff: 0.536D-01-0.386D+00 0.153D+00 0.396D+00-0.606D-01-0.221D+00 + Coeff: -0.386D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-07 MaxDP=2.19D-05 DE= 7.98D-09 OVMax= 3.32D-05 + + Cycle 284 Pass 1 IDiag 3: + E= 89.1509512300154 Delta-E= -0.000000006656 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 284 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.15D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D+00-0.443D+00 0.197D-02 0.540D-01-0.698D-02-0.706D-01 + Coeff-Com: 0.248D-01 0.682D-02 0.117D+00-0.336D-01 0.454D-01-0.989D-01 + Coeff-Com: 0.108D-01-0.293D+00 0.115D+00 0.442D+00-0.888D-01-0.205D+00 + Coeff-Com: 0.316D+01-0.215D+01 + Coeff: 0.413D+00-0.443D+00 0.197D-02 0.540D-01-0.698D-02-0.706D-01 + Coeff: 0.248D-01 0.682D-02 0.117D+00-0.336D-01 0.454D-01-0.989D-01 + Coeff: 0.108D-01-0.293D+00 0.115D+00 0.442D+00-0.888D-01-0.205D+00 + Coeff: 0.316D+01-0.215D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.91D-07 MaxDP=5.34D-05 DE=-6.66D-09 OVMax= 8.20D-05 + + Cycle 285 Pass 1 IDiag 3: + E= 89.1509512420480 Delta-E= 0.000000012033 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 285 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.195D+00-0.217D-01 0.528D-01 0.115D-01-0.108D+00 + Coeff-Com: 0.740D-01-0.504D-02 0.469D-01 0.190D-01 0.225D+00-0.154D+00 + Coeff-Com: 0.449D-01-0.486D+00 0.176D+00 0.388D+00-0.942D-01-0.173D+00 + Coeff-Com: -0.927D+00 0.194D+01 + Coeff: 0.189D+00-0.195D+00-0.217D-01 0.528D-01 0.115D-01-0.108D+00 + Coeff: 0.740D-01-0.504D-02 0.469D-01 0.190D-01 0.225D+00-0.154D+00 + Coeff: 0.449D-01-0.486D+00 0.176D+00 0.388D+00-0.942D-01-0.173D+00 + Coeff: -0.927D+00 0.194D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=3.40D-05 DE= 1.20D-08 OVMax= 5.59D-05 + + Cycle 286 Pass 1 IDiag 3: + E= 89.1509512441598 Delta-E= 0.000000002112 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 286 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D+00-0.232D+00-0.566D-02 0.116D-01 0.407D-01-0.116D+00 + Coeff-Com: 0.656D-01-0.426D-02 0.107D+00-0.435D-01 0.543D-01 0.508D-01 + Coeff-Com: -0.260D-01-0.427D+00 0.181D+00 0.392D+00-0.110D+00-0.172D+00 + Coeff-Com: -0.671D-01 0.108D+01 + Coeff: 0.224D+00-0.232D+00-0.566D-02 0.116D-01 0.407D-01-0.116D+00 + Coeff: 0.656D-01-0.426D-02 0.107D+00-0.435D-01 0.543D-01 0.508D-01 + Coeff: -0.260D-01-0.427D+00 0.181D+00 0.392D+00-0.110D+00-0.172D+00 + Coeff: -0.671D-01 0.108D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.42D-07 MaxDP=1.90D-05 DE= 2.11D-09 OVMax= 3.34D-05 + + Cycle 287 Pass 1 IDiag 3: + E= 89.1509512352795 Delta-E= -0.000000008880 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 287 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D+00-0.363D+00-0.356D-02 0.512D-01 0.180D-01-0.879D-01 + Coeff-Com: 0.176D-01 0.142D-01 0.851D-01-0.512D-02 0.250D+00-0.531D-01 + Coeff-Com: -0.890D-01-0.517D+00 0.181D+00 0.451D+00-0.104D+00-0.196D+00 + Coeff-Com: 0.227D+01-0.126D+01 + Coeff: 0.340D+00-0.363D+00-0.356D-02 0.512D-01 0.180D-01-0.879D-01 + Coeff: 0.176D-01 0.142D-01 0.851D-01-0.512D-02 0.250D+00-0.531D-01 + Coeff: -0.890D-01-0.517D+00 0.181D+00 0.451D+00-0.104D+00-0.196D+00 + Coeff: 0.227D+01-0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.51D-07 MaxDP=2.97D-05 DE=-8.88D-09 OVMax= 3.81D-05 + + Cycle 288 Pass 1 IDiag 3: + E= 89.1509512478506 Delta-E= 0.000000012571 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 288 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D+00-0.223D+00-0.253D-01 0.653D-01 0.122D-01-0.991D-01 + Coeff-Com: 0.452D-01-0.393D-02 0.829D-01-0.279D-02 0.612D-01-0.465D-01 + Coeff-Com: 0.137D+00-0.535D+00 0.200D+00 0.400D+00-0.119D+00-0.172D+00 + Coeff-Com: -0.752D+00 0.176D+01 + Coeff: 0.213D+00-0.223D+00-0.253D-01 0.653D-01 0.122D-01-0.991D-01 + Coeff: 0.452D-01-0.393D-02 0.829D-01-0.279D-02 0.612D-01-0.465D-01 + Coeff: 0.137D+00-0.535D+00 0.200D+00 0.400D+00-0.119D+00-0.172D+00 + Coeff: -0.752D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.87D-08 MaxDP=6.33D-06 DE= 1.26D-08 OVMax= 9.55D-06 + + Cycle 289 Pass 1 IDiag 3: + E= 89.1509512475641 Delta-E= -0.000000000286 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 289 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 4.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-01-0.626D-01-0.208D-02-0.969D-02 0.263D-01-0.128D+00 + Coeff-Com: 0.113D+00-0.164D-01 0.135D+00-0.108D+00 0.303D-01-0.157D+00 + Coeff-Com: 0.115D+00-0.359D+00 0.187D+00 0.431D+00-0.627D-01-0.207D+00 + Coeff-Com: -0.424D+00 0.143D+01 + Coeff: 0.657D-01-0.626D-01-0.208D-02-0.969D-02 0.263D-01-0.128D+00 + Coeff: 0.113D+00-0.164D-01 0.135D+00-0.108D+00 0.303D-01-0.157D+00 + Coeff: 0.115D+00-0.359D+00 0.187D+00 0.431D+00-0.627D-01-0.207D+00 + Coeff: -0.424D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=2.34D-05 DE=-2.86D-10 OVMax= 4.16D-05 + + Cycle 290 Pass 1 IDiag 3: + E= 89.1509512411003 Delta-E= -0.000000006464 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 290 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 4.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.201D+00-0.118D-01 0.145D-01-0.122D-01-0.132D+00 + Coeff-Com: 0.129D+00-0.134D-01 0.187D+00-0.142D+00 0.839D-02-0.439D+00 + Coeff-Com: 0.316D+00-0.340D+00 0.211D+00 0.458D+00-0.525D-01-0.203D+00 + Coeff-Com: 0.240D+01-0.139D+01 + Coeff: -0.189D+00 0.201D+00-0.118D-01 0.145D-01-0.122D-01-0.132D+00 + Coeff: 0.129D+00-0.134D-01 0.187D+00-0.142D+00 0.839D-02-0.439D+00 + Coeff: 0.316D+00-0.340D+00 0.211D+00 0.458D+00-0.525D-01-0.203D+00 + Coeff: 0.240D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=2.67D-05 DE=-6.46D-09 OVMax= 3.95D-05 + + Cycle 291 Pass 1 IDiag 3: + E= 89.1509512543180 Delta-E= 0.000000013218 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 291 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.317D+00-0.343D+00-0.479D-02 0.695D-01 0.609D-02-0.127D+00 + Coeff-Com: 0.701D-01-0.159D-01 0.137D+00-0.435D-01 0.731D-01-0.913D-01 + Coeff-Com: 0.220D+00-0.631D+00 0.207D+00 0.458D+00-0.123D+00-0.190D+00 + Coeff-Com: -0.672D+00 0.168D+01 + Coeff: 0.317D+00-0.343D+00-0.479D-02 0.695D-01 0.609D-02-0.127D+00 + Coeff: 0.701D-01-0.159D-01 0.137D+00-0.435D-01 0.731D-01-0.913D-01 + Coeff: 0.220D+00-0.631D+00 0.207D+00 0.458D+00-0.123D+00-0.190D+00 + Coeff: -0.672D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=2.59D-06 DE= 1.32D-08 OVMax= 5.51D-06 + + Cycle 292 Pass 1 IDiag 3: + E= 89.1509512544808 Delta-E= 0.000000000163 Rises=F Damp=F + DIIS: error= 5.11D-06 at cycle 292 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.08D-06 + ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-01-0.292D-01-0.144D-01 0.765D-02 0.298D-01-0.134D+00 + Coeff-Com: 0.112D+00-0.202D-01 0.104D+00-0.730D-01 0.671D-01-0.823D-01 + Coeff-Com: 0.562D-01-0.369D+00 0.172D+00 0.407D+00-0.708D-01-0.209D+00 + Coeff-Com: 0.227D-01 0.986D+00 + Coeff: 0.364D-01-0.292D-01-0.144D-01 0.765D-02 0.298D-01-0.134D+00 + Coeff: 0.112D+00-0.202D-01 0.104D+00-0.730D-01 0.671D-01-0.823D-01 + Coeff: 0.562D-01-0.369D+00 0.172D+00 0.407D+00-0.708D-01-0.209D+00 + Coeff: 0.227D-01 0.986D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=1.86D-05 DE= 1.63D-10 OVMax= 3.30D-05 + + Cycle 293 Pass 1 IDiag 3: + E= 89.1509512462080 Delta-E= -0.000000008273 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 293 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.09D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.211D+00-0.352D-01 0.519D-01-0.678D-02-0.137D+00 + Coeff-Com: 0.127D+00-0.253D-01 0.908D-01-0.548D-01 0.198D+00-0.302D+00 + Coeff-Com: 0.126D+00-0.406D+00 0.198D+00 0.431D+00-0.622D-01-0.219D+00 + Coeff-Com: 0.234D+01-0.133D+01 + Coeff: -0.193D+00 0.211D+00-0.352D-01 0.519D-01-0.678D-02-0.137D+00 + Coeff: 0.127D+00-0.253D-01 0.908D-01-0.548D-01 0.198D+00-0.302D+00 + Coeff: 0.126D+00-0.406D+00 0.198D+00 0.431D+00-0.622D-01-0.219D+00 + Coeff: 0.234D+01-0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.57D-07 MaxDP=2.72D-05 DE=-8.27D-09 OVMax= 3.84D-05 + + Cycle 294 Pass 1 IDiag 3: + E= 89.1509512587372 Delta-E= 0.000000012529 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 294 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D+00-0.475D+00 0.362D-02 0.503D-01-0.111D-03-0.518D-01 + Coeff-Com: -0.165D-01 0.243D-01 0.125D+00-0.421D-01 0.113D+00-0.216D+00 + Coeff-Com: 0.183D+00-0.488D+00 0.172D+00 0.479D+00-0.901D-01-0.225D+00 + Coeff-Com: -0.818D+00 0.183D+01 + Coeff: 0.443D+00-0.475D+00 0.362D-02 0.503D-01-0.111D-03-0.518D-01 + Coeff: -0.165D-01 0.243D-01 0.125D+00-0.421D-01 0.113D+00-0.216D+00 + Coeff: 0.183D+00-0.488D+00 0.172D+00 0.479D+00-0.901D-01-0.225D+00 + Coeff: -0.818D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.22D-05 DE= 1.25D-08 OVMax= 1.10D-05 + + Cycle 295 Pass 1 IDiag 3: + E= 89.1509512615175 Delta-E= 0.000000002780 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 295 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.07D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-01-0.298D-02-0.231D-01-0.946D-03 0.470D-01-0.148D+00 + Coeff-Com: 0.126D+00-0.284D-01 0.912D-01-0.628D-01-0.745D-02 0.142D+00 + Coeff-Com: -0.348D-01-0.402D+00 0.203D+00 0.341D+00-0.707D-01-0.197D+00 + Coeff-Com: -0.371D+00 0.138D+01 + Coeff: 0.185D-01-0.298D-02-0.231D-01-0.946D-03 0.470D-01-0.148D+00 + Coeff: 0.126D+00-0.284D-01 0.912D-01-0.628D-01-0.745D-02 0.142D+00 + Coeff: -0.348D-01-0.402D+00 0.203D+00 0.341D+00-0.707D-01-0.197D+00 + Coeff: -0.371D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-07 MaxDP=1.67D-05 DE= 2.78D-09 OVMax= 2.94D-05 + + Cycle 296 Pass 1 IDiag 3: + E= 89.1509512531293 Delta-E= -0.000000008388 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 296 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-01-0.409D-01-0.323D-01 0.487D-01 0.175D-01-0.135D+00 + Coeff-Com: 0.106D+00-0.227D-01 0.727D-01-0.299D-01 0.130D+00-0.163D-01 + Coeff-Com: 0.197D-01-0.480D+00 0.214D+00 0.370D+00-0.663D-01-0.212D+00 + Coeff-Com: 0.193D+01-0.916D+00 + Coeff: 0.487D-01-0.409D-01-0.323D-01 0.487D-01 0.175D-01-0.135D+00 + Coeff: 0.106D+00-0.227D-01 0.727D-01-0.299D-01 0.130D+00-0.163D-01 + Coeff: 0.197D-01-0.480D+00 0.214D+00 0.370D+00-0.663D-01-0.212D+00 + Coeff: 0.193D+01-0.916D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.93D-07 MaxDP=1.51D-05 DE=-8.39D-09 OVMax= 2.52D-05 + + Cycle 297 Pass 1 IDiag 3: + E= 89.1509512606272 Delta-E= 0.000000007498 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 297 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.239D+00-0.399D-02 0.262D-01 0.122D-01-0.882D-01 + Coeff-Com: 0.432D-01 0.753D-02 0.125D+00-0.661D-01 0.209D-01-0.248D-01 + Coeff-Com: 0.618D-01-0.409D+00 0.166D+00 0.427D+00-0.793D-01-0.218D+00 + Coeff-Com: -0.144D+01 0.245D+01 + Coeff: 0.228D+00-0.239D+00-0.399D-02 0.262D-01 0.122D-01-0.882D-01 + Coeff: 0.432D-01 0.753D-02 0.125D+00-0.661D-01 0.209D-01-0.248D-01 + Coeff: 0.618D-01-0.409D+00 0.166D+00 0.427D+00-0.793D-01-0.218D+00 + Coeff: -0.144D+01 0.245D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=9.91D-06 DE= 7.50D-09 OVMax= 8.62D-06 + + Cycle 298 Pass 1 IDiag 3: + E= 89.1509512636649 Delta-E= 0.000000003038 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 298 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00-0.977D-01-0.215D-01 0.135D-01 0.493D-01-0.154D+00 + Coeff-Com: 0.118D+00-0.271D-01 0.890D-01-0.601D-01 0.744D-02 0.418D-01 + Coeff-Com: 0.967D-01-0.467D+00 0.211D+00 0.358D+00-0.743D-01-0.197D+00 + Coeff-Com: -0.765D+00 0.177D+01 + Coeff: 0.106D+00-0.977D-01-0.215D-01 0.135D-01 0.493D-01-0.154D+00 + Coeff: 0.118D+00-0.271D-01 0.890D-01-0.601D-01 0.744D-02 0.418D-01 + Coeff: 0.967D-01-0.467D+00 0.211D+00 0.358D+00-0.743D-01-0.197D+00 + Coeff: -0.765D+00 0.177D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.89D-07 MaxDP=1.48D-05 DE= 3.04D-09 OVMax= 2.48D-05 + + Cycle 299 Pass 1 IDiag 3: + E= 89.1509512562452 Delta-E= -0.000000007420 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 299 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.745D-01-0.694D-01-0.293D-01 0.489D-01 0.191D-01-0.142D+00 + Coeff-Com: 0.107D+00-0.219D-01 0.900D-01-0.435D-01 0.970D-01-0.807D-01 + Coeff-Com: 0.134D+00-0.518D+00 0.225D+00 0.380D+00-0.744D-01-0.207D+00 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: 0.745D-01-0.694D-01-0.293D-01 0.489D-01 0.191D-01-0.142D+00 + Coeff: 0.107D+00-0.219D-01 0.900D-01-0.435D-01 0.970D-01-0.807D-01 + Coeff: 0.134D+00-0.518D+00 0.225D+00 0.380D+00-0.744D-01-0.207D+00 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=1.69D-05 DE=-7.42D-09 OVMax= 2.84D-05 + + Cycle 300 Pass 1 IDiag 3: + E= 89.1509512646917 Delta-E= 0.000000008446 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 300 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.198D+00-0.839D-02 0.362D-01 0.702D-02-0.954D-01 + Coeff-Com: 0.580D-01-0.389D-02 0.115D+00-0.584D-01 0.279D-01-0.959D-01 + Coeff-Com: 0.171D+00-0.475D+00 0.192D+00 0.422D+00-0.789D-01-0.213D+00 + Coeff-Com: -0.134D+01 0.235D+01 + Coeff: 0.189D+00-0.198D+00-0.839D-02 0.362D-01 0.702D-02-0.954D-01 + Coeff: 0.580D-01-0.389D-02 0.115D+00-0.584D-01 0.279D-01-0.959D-01 + Coeff: 0.171D+00-0.475D+00 0.192D+00 0.422D+00-0.789D-01-0.213D+00 + Coeff: -0.134D+01 0.235D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=1.11D-05 DE= 8.45D-09 OVMax= 9.59D-06 + + Cycle 301 Pass 1 IDiag 1: + E= 89.1509512682114 Delta-E= 0.000000003520 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 301 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 4.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.575D-01 0.830D-01-0.299D-01-0.202D-01 0.428D-01-0.160D+00 + Coeff-Com: 0.161D+00-0.298D-01 0.136D+00-0.103D+00-0.845D-01 0.117D+00 + Coeff-Com: -0.200D-01-0.278D+00 0.205D+00 0.280D+00-0.586D-01-0.190D+00 + Coeff-Com: -0.334D+01 0.435D+01 + Coeff: -0.575D-01 0.830D-01-0.299D-01-0.202D-01 0.428D-01-0.160D+00 + Coeff: 0.161D+00-0.298D-01 0.136D+00-0.103D+00-0.845D-01 0.117D+00 + Coeff: -0.200D-01-0.278D+00 0.205D+00 0.280D+00-0.586D-01-0.190D+00 + Coeff: -0.334D+01 0.435D+01 + RMSDP=2.02D-07 MaxDP=1.26D-05 DE= 3.52D-09 OVMax= 9.59D-06 + + Cycle 302 Pass 1 IDiag 3: + E= 89.1509512699604 Delta-E= 0.000000001749 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 302 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D+00-0.396D+00 0.334D-01-0.285D-01 0.278D-01-0.679D-01 + Coeff-Com: 0.383D-01 0.371D-02 0.140D+00-0.128D+00 0.214D-01-0.218D+00 + Coeff-Com: 0.193D+00-0.427D+00 0.126D+00 0.558D+00-0.615D-01-0.190D+00 + Coeff-Com: -0.201D+01 0.301D+01 + Coeff: 0.371D+00-0.396D+00 0.334D-01-0.285D-01 0.278D-01-0.679D-01 + Coeff: 0.383D-01 0.371D-02 0.140D+00-0.128D+00 0.214D-01-0.218D+00 + Coeff: 0.193D+00-0.427D+00 0.126D+00 0.558D+00-0.615D-01-0.190D+00 + Coeff: -0.201D+01 0.301D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.76D-07 MaxDP=3.76D-05 DE= 1.75D-09 OVMax= 6.01D-05 + + Cycle 303 Pass 1 IDiag 3: + E= 89.1509512667426 Delta-E= -0.000000003218 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 303 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 4.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D+00-0.232D+00 0.360D-02-0.157D-01 0.421D-01-0.106D+00 + Coeff-Com: 0.745D-01-0.915D-02 0.120D+00-0.918D-01-0.346D-01 0.128D-02 + Coeff-Com: 0.975D-01-0.403D+00 0.164D+00 0.429D+00-0.721D-01-0.202D+00 + Coeff-Com: 0.954D+00 0.558D-01 + Coeff: 0.226D+00-0.232D+00 0.360D-02-0.157D-01 0.421D-01-0.106D+00 + Coeff: 0.745D-01-0.915D-02 0.120D+00-0.918D-01-0.346D-01 0.128D-02 + Coeff: 0.975D-01-0.403D+00 0.164D+00 0.429D+00-0.721D-01-0.202D+00 + Coeff: 0.954D+00 0.558D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.24D-07 MaxDP=2.94D-05 DE=-3.22D-09 OVMax= 3.21D-05 + + Cycle 304 Pass 1 IDiag 3: + E= 89.1509512625535 Delta-E= -0.000000004189 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 304 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.01D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 4.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D+00-0.452D+00-0.122D-01-0.288D-02 0.101D+00-0.941D-01 + Coeff-Com: 0.208D-01-0.259D-01-0.265D-01 0.591D-01 0.262D-01 0.347D+00 + Coeff-Com: -0.320D-01-0.538D+00 0.120D+00 0.351D+00-0.119D+00-0.176D+00 + Coeff-Com: 0.120D+01-0.191D+00 + Coeff: 0.445D+00-0.452D+00-0.122D-01-0.288D-02 0.101D+00-0.941D-01 + Coeff: 0.208D-01-0.259D-01-0.265D-01 0.591D-01 0.262D-01 0.347D+00 + Coeff: -0.320D-01-0.538D+00 0.120D+00 0.351D+00-0.119D+00-0.176D+00 + Coeff: 0.120D+01-0.191D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=2.96D-05 DE=-4.19D-09 OVMax= 4.94D-05 + + Cycle 305 Pass 1 IDiag 3: + E= 89.1509512531502 Delta-E= -0.000000009403 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 305 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 4.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-01-0.596D-01-0.732D-02-0.213D-01 0.593D-01-0.144D+00 + Coeff-Com: 0.113D+00-0.205D-01 0.121D+00-0.115D+00-0.173D+00 0.107D+00 + Coeff-Com: 0.159D+00-0.349D+00 0.166D+00 0.344D+00-0.827D-01-0.171D+00 + Coeff-Com: 0.896D+00 0.110D+00 + Coeff: 0.688D-01-0.596D-01-0.732D-02-0.213D-01 0.593D-01-0.144D+00 + Coeff: 0.113D+00-0.205D-01 0.121D+00-0.115D+00-0.173D+00 0.107D+00 + Coeff: 0.159D+00-0.349D+00 0.166D+00 0.344D+00-0.827D-01-0.171D+00 + Coeff: 0.896D+00 0.110D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=1.72D-05 DE=-9.40D-09 OVMax= 2.20D-05 + + Cycle 306 Pass 1 IDiag 3: + E= 89.1509512497887 Delta-E= -0.000000003361 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 306 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D+00-0.239D+00 0.965D-02-0.625D-01 0.103D+00-0.127D+00 + Coeff-Com: 0.797D-01-0.166D-01 0.503D-01-0.692D-01-0.493D-01 0.210D+00 + Coeff-Com: -0.796D-01-0.268D+00 0.124D+00 0.314D+00-0.680D-01-0.160D+00 + Coeff-Com: 0.151D+01-0.507D+00 + Coeff: 0.243D+00-0.239D+00 0.965D-02-0.625D-01 0.103D+00-0.127D+00 + Coeff: 0.797D-01-0.166D-01 0.503D-01-0.692D-01-0.493D-01 0.210D+00 + Coeff: -0.796D-01-0.268D+00 0.124D+00 0.314D+00-0.680D-01-0.160D+00 + Coeff: 0.151D+01-0.507D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.72D-07 MaxDP=2.82D-05 DE=-3.36D-09 OVMax= 5.02D-05 + + Cycle 307 Pass 1 IDiag 3: + E= 89.1509512421389 Delta-E= -0.000000007650 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 307 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00-0.141D+00 0.941D-03-0.310D-01 0.642D-01-0.130D+00 + Coeff-Com: 0.957D-01-0.125D-01 0.979D-01-0.105D+00-0.638D-01 0.117D+00 + Coeff-Com: 0.365D-01-0.360D+00 0.171D+00 0.351D+00-0.529D-01-0.188D+00 + Coeff-Com: 0.953D+00 0.523D-01 + Coeff: 0.146D+00-0.141D+00 0.941D-03-0.310D-01 0.642D-01-0.130D+00 + Coeff: 0.957D-01-0.125D-01 0.979D-01-0.105D+00-0.638D-01 0.117D+00 + Coeff: 0.365D-01-0.360D+00 0.171D+00 0.351D+00-0.529D-01-0.188D+00 + Coeff: 0.953D+00 0.523D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=1.81D-05 DE=-7.65D-09 OVMax= 2.85D-05 + + Cycle 308 Pass 1 IDiag 3: + E= 89.1509512379062 Delta-E= -0.000000004233 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 308 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 4.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D+00-0.140D+00 0.360D-02-0.839D-01 0.104D+00-0.116D+00 + Coeff-Com: 0.929D-01-0.284D-01 0.520D-01-0.712D-01-0.171D-01 0.196D+00 + Coeff-Com: -0.969D-01-0.319D+00 0.166D+00 0.328D+00-0.612D-01-0.166D+00 + Coeff-Com: 0.195D+01-0.944D+00 + Coeff: 0.153D+00-0.140D+00 0.360D-02-0.839D-01 0.104D+00-0.116D+00 + Coeff: 0.929D-01-0.284D-01 0.520D-01-0.712D-01-0.171D-01 0.196D+00 + Coeff: -0.969D-01-0.319D+00 0.166D+00 0.328D+00-0.612D-01-0.166D+00 + Coeff: 0.195D+01-0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.88D-07 MaxDP=3.71D-05 DE=-4.23D-09 OVMax= 7.05D-05 + + Cycle 309 Pass 1 IDiag 3: + E= 89.1509512334387 Delta-E= -0.000000004467 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 309 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.184D+00-0.164D-02-0.439D-01 0.799D-01-0.111D+00 + Coeff-Com: 0.770D-01-0.213D-01 0.723D-01-0.827D-01-0.828D-01 0.163D+00 + Coeff-Com: 0.495D-01-0.387D+00 0.159D+00 0.356D+00-0.590D-01-0.179D+00 + Coeff-Com: 0.376D+00 0.630D+00 + Coeff: 0.189D+00-0.184D+00-0.164D-02-0.439D-01 0.799D-01-0.111D+00 + Coeff: 0.770D-01-0.213D-01 0.723D-01-0.827D-01-0.828D-01 0.163D+00 + Coeff: 0.495D-01-0.387D+00 0.159D+00 0.356D+00-0.590D-01-0.179D+00 + Coeff: 0.376D+00 0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=3.35D-05 DE=-4.47D-09 OVMax= 2.93D-05 + + Cycle 310 Pass 1 IDiag 3: + E= 89.1509512229095 Delta-E= -0.000000010529 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 310 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 4.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D+00-0.270D+00-0.143D-01-0.533D-01 0.931D-01-0.594D-01 + Coeff-Com: 0.423D-01-0.536D-01 0.307D-01-0.177D-01-0.181D+00 0.283D+00 + Coeff-Com: 0.292D-01-0.422D+00 0.185D+00 0.364D+00-0.862D-01-0.152D+00 + Coeff-Com: 0.243D+01-0.143D+01 + Coeff: 0.279D+00-0.270D+00-0.143D-01-0.533D-01 0.931D-01-0.594D-01 + Coeff: 0.423D-01-0.536D-01 0.307D-01-0.177D-01-0.181D+00 0.283D+00 + Coeff: 0.292D-01-0.422D+00 0.185D+00 0.364D+00-0.862D-01-0.152D+00 + Coeff: 0.243D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.73D-07 MaxDP=3.23D-05 DE=-1.05D-08 OVMax= 4.09D-05 + + Cycle 311 Pass 1 IDiag 3: + E= 89.1509512340153 Delta-E= 0.000000011106 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 311 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D+00-0.133D+00 0.517D-02-0.390D-01 0.629D-01-0.372D-01 + Coeff-Com: 0.106D-01-0.384D-01 0.622D-02 0.309D-01-0.324D-01-0.125D+00 + Coeff-Com: 0.258D+00-0.378D+00 0.107D+00 0.350D+00-0.886D-01-0.108D+00 + Coeff-Com: -0.240D+01 0.341D+01 + Coeff: 0.137D+00-0.133D+00 0.517D-02-0.390D-01 0.629D-01-0.372D-01 + Coeff: 0.106D-01-0.384D-01 0.622D-02 0.309D-01-0.324D-01-0.125D+00 + Coeff: 0.258D+00-0.378D+00 0.107D+00 0.350D+00-0.886D-01-0.108D+00 + Coeff: -0.240D+01 0.341D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=7.92D-05 DE= 1.11D-08 OVMax= 9.13D-05 + + Cycle 312 Pass 1 IDiag 3: + E= 89.1509512559014 Delta-E= 0.000000021886 Rises=F Damp=F + DIIS: error= 4.85D-06 at cycle 312 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.85D-06 + ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.548D+00-0.564D+00 0.500D-02-0.427D-01 0.123D+00-0.222D-01 + Coeff-Com: -0.610D-01-0.401D-01-0.417D-01 0.118D+00 0.863D-01 0.679D-01 + Coeff-Com: 0.344D+00-0.814D+00 0.195D+00 0.363D+00-0.166D+00-0.106D+00 + Coeff-Com: -0.349D+00 0.136D+01 + Coeff: 0.548D+00-0.564D+00 0.500D-02-0.427D-01 0.123D+00-0.222D-01 + Coeff: -0.610D-01-0.401D-01-0.417D-01 0.118D+00 0.863D-01 0.679D-01 + Coeff: 0.344D+00-0.814D+00 0.195D+00 0.363D+00-0.166D+00-0.106D+00 + Coeff: -0.349D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.50D-07 MaxDP=3.81D-05 DE= 2.19D-08 OVMax= 4.39D-05 + + Cycle 313 Pass 1 IDiag 3: + E= 89.1509512506018 Delta-E= -0.000000005300 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 313 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.85D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 4.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D+00-0.165D+00 0.454D-02-0.408D-01 0.742D-01-0.788D-01 + Coeff-Com: 0.429D-01-0.197D-01 0.229D-01-0.107D-01 0.636D-01 0.350D-01 + Coeff-Com: 0.780D-01-0.426D+00 0.149D+00 0.331D+00-0.966D-01-0.142D+00 + Coeff-Com: 0.253D+00 0.758D+00 + Coeff: 0.167D+00-0.165D+00 0.454D-02-0.408D-01 0.742D-01-0.788D-01 + Coeff: 0.429D-01-0.197D-01 0.229D-01-0.107D-01 0.636D-01 0.350D-01 + Coeff: 0.780D-01-0.426D+00 0.149D+00 0.331D+00-0.966D-01-0.142D+00 + Coeff: 0.253D+00 0.758D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=2.01D-05 DE=-5.30D-09 OVMax= 3.58D-05 + + Cycle 314 Pass 1 IDiag 3: + E= 89.1509512445418 Delta-E= -0.000000006060 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 314 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.90D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.629D-02 0.179D-01-0.476D-02-0.116D-01 0.363D-01-0.809D-01 + Coeff-Com: 0.774D-01-0.221D-01-0.337D-01 0.651D-02 0.261D+00-0.929D-01 + Coeff-Com: -0.392D-01-0.374D+00 0.110D+00 0.372D+00-0.665D-01-0.164D+00 + Coeff-Com: 0.259D+01-0.158D+01 + Coeff: -0.629D-02 0.179D-01-0.476D-02-0.116D-01 0.363D-01-0.809D-01 + Coeff: 0.774D-01-0.221D-01-0.337D-01 0.651D-02 0.261D+00-0.929D-01 + Coeff: -0.392D-01-0.374D+00 0.110D+00 0.372D+00-0.665D-01-0.164D+00 + Coeff: 0.259D+01-0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.33D-07 MaxDP=3.58D-05 DE=-6.06D-09 OVMax= 3.16D-05 + + Cycle 315 Pass 1 IDiag 3: + E= 89.1509512578086 Delta-E= 0.000000013267 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 315 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.87D-06 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 4.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D+00-0.513D+00 0.358D-01 0.107D-01 0.830D-03-0.110D-02 + Coeff-Com: -0.534D-01 0.357D-02 0.202D+00-0.898D-01-0.241D+00-0.435D-01 + Coeff-Com: 0.495D+00-0.615D+00 0.218D+00 0.385D+00-0.165D+00-0.106D+00 + Coeff-Com: -0.160D+01 0.261D+01 + Coeff: 0.466D+00-0.513D+00 0.358D-01 0.107D-01 0.830D-03-0.110D-02 + Coeff: -0.534D-01 0.357D-02 0.202D+00-0.898D-01-0.241D+00-0.435D-01 + Coeff: 0.495D+00-0.615D+00 0.218D+00 0.385D+00-0.165D+00-0.106D+00 + Coeff: -0.160D+01 0.261D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.70D-07 MaxDP=5.09D-05 DE= 1.33D-08 OVMax= 4.61D-05 + + Cycle 316 Pass 1 IDiag 3: + E= 89.1509512727453 Delta-E= 0.000000014937 Rises=F Damp=F + DIIS: error= 4.78D-06 at cycle 316 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.78D-06 + ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 4.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D+00 0.151D+00-0.188D-01-0.370D-01 0.897D-01-0.938D-01 + Coeff-Com: 0.515D-01-0.336D-01-0.308D-01 0.637D-01 0.150D+00 0.125D+00 + Coeff-Com: -0.799D-01-0.392D+00 0.210D+00 0.155D+00-0.117D+00-0.749D-01 + Coeff-Com: -0.531D+00 0.154D+01 + Coeff: -0.125D+00 0.151D+00-0.188D-01-0.370D-01 0.897D-01-0.938D-01 + Coeff: 0.515D-01-0.336D-01-0.308D-01 0.637D-01 0.150D+00 0.125D+00 + Coeff: -0.799D-01-0.392D+00 0.210D+00 0.155D+00-0.117D+00-0.749D-01 + Coeff: -0.531D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.78D-05 DE= 1.49D-08 OVMax= 2.16D-05 + + Cycle 317 Pass 1 IDiag 3: + E= 89.1509512680595 Delta-E= -0.000000004686 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 317 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.78D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 4.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D+00-0.145D+00 0.105D-01-0.386D-01 0.597D-01-0.773D-01 + Coeff-Com: 0.403D-01-0.118D-01 0.791D-01-0.404D-01-0.526D-01 0.493D-01 + Coeff-Com: 0.500D-01-0.296D+00 0.167D+00 0.276D+00-0.987D-01-0.123D+00 + Coeff-Com: 0.443D+00 0.566D+00 + Coeff: 0.143D+00-0.145D+00 0.105D-01-0.386D-01 0.597D-01-0.773D-01 + Coeff: 0.403D-01-0.118D-01 0.791D-01-0.404D-01-0.526D-01 0.493D-01 + Coeff: 0.500D-01-0.296D+00 0.167D+00 0.276D+00-0.987D-01-0.123D+00 + Coeff: 0.443D+00 0.566D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=1.74D-05 DE=-4.69D-09 OVMax= 3.10D-05 + + Cycle 318 Pass 1 IDiag 3: + E= 89.1509512623425 Delta-E= -0.000000005717 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 318 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 4.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.625D+00-0.676D+00 0.630D-01-0.252D-01-0.130D-01-0.961D-02 + Coeff-Com: -0.133D-01 0.137D-01 0.206D+00-0.135D+00-0.183D+00-0.354D+00 + Coeff-Com: 0.138D+00 0.825D-01 0.273D-01 0.504D+00-0.768D-01-0.190D+00 + Coeff-Com: 0.396D+01-0.294D+01 + Coeff: 0.625D+00-0.676D+00 0.630D-01-0.252D-01-0.130D-01-0.961D-02 + Coeff: -0.133D-01 0.137D-01 0.206D+00-0.135D+00-0.183D+00-0.354D+00 + Coeff: 0.138D+00 0.825D-01 0.273D-01 0.504D+00-0.768D-01-0.190D+00 + Coeff: 0.396D+01-0.294D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.43D-07 MaxDP=7.71D-05 DE=-5.72D-09 OVMax= 6.81D-05 + + Cycle 319 Pass 1 IDiag 3: + E= 89.1509512873918 Delta-E= 0.000000025049 Rises=F Damp=F + DIIS: error= 4.73D-06 at cycle 319 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.73D-06 + ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 4.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D+00-0.231D+00-0.246D-01 0.506D-01 0.771D-01-0.932D-01 + Coeff-Com: -0.414D-02-0.372D-01-0.126D-01 0.125D+00 0.283D+00 0.272D-01 + Coeff-Com: 0.199D+00-0.977D+00 0.399D+00 0.230D+00-0.158D+00-0.803D-01 + Coeff-Com: -0.435D+00 0.144D+01 + Coeff: 0.221D+00-0.231D+00-0.246D-01 0.506D-01 0.771D-01-0.932D-01 + Coeff: -0.414D-02-0.372D-01-0.126D-01 0.125D+00 0.283D+00 0.272D-01 + Coeff: 0.199D+00-0.977D+00 0.399D+00 0.230D+00-0.158D+00-0.803D-01 + Coeff: -0.435D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.43D-05 DE= 2.50D-08 OVMax= 1.48D-05 + + Cycle 320 Pass 1 IDiag 3: + E= 89.1509512858511 Delta-E= -0.000000001541 Rises=F Damp=F + DIIS: error= 4.74D-06 at cycle 320 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.73D-06 + ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 4.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-01-0.768D-01 0.135D-01-0.250D-01 0.233D-01-0.712D-01 + Coeff-Com: 0.563D-01-0.129D-02 0.995D-01-0.684D-01-0.162D-01-0.780D-01 + Coeff-Com: -0.420D-01-0.112D+00 0.903D-01 0.348D+00-0.667D-01-0.157D+00 + Coeff-Com: -0.812D-01 0.109D+01 + Coeff: 0.734D-01-0.768D-01 0.135D-01-0.250D-01 0.233D-01-0.712D-01 + Coeff: 0.563D-01-0.129D-02 0.995D-01-0.684D-01-0.162D-01-0.780D-01 + Coeff: -0.420D-01-0.112D+00 0.903D-01 0.348D+00-0.667D-01-0.157D+00 + Coeff: -0.812D-01 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.38D-07 MaxDP=2.65D-05 DE=-1.54D-09 OVMax= 4.82D-05 + + Cycle 321 Pass 1 IDiag 3: + E= 89.1509512814437 Delta-E= -0.000000004407 Rises=F Damp=F + DIIS: error= 4.75D-06 at cycle 321 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.74D-06 + ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 4.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D+00 0.319D+00 0.276D-01-0.354D-01-0.199D-01-0.991D-01 + Coeff-Com: 0.121D+00-0.262D-02 0.154D+00-0.152D+00 0.183D+00-0.486D+00 + Coeff-Com: -0.260D+00 0.355D+00-0.358D-01 0.432D+00 0.370D-02-0.212D+00 + Coeff-Com: 0.299D+01-0.197D+01 + Coeff: -0.310D+00 0.319D+00 0.276D-01-0.354D-01-0.199D-01-0.991D-01 + Coeff: 0.121D+00-0.262D-02 0.154D+00-0.152D+00 0.183D+00-0.486D+00 + Coeff: -0.260D+00 0.355D+00-0.358D-01 0.432D+00 0.370D-02-0.212D+00 + Coeff: 0.299D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=6.87D-05 DE=-4.41D-09 OVMax= 6.01D-05 + + Cycle 322 Pass 1 IDiag 3: + E= 89.1509513023029 Delta-E= 0.000000020859 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 322 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 4.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+00-0.449D+00 0.600D-02 0.840D-02 0.510D-01-0.911D-01 + Coeff-Com: 0.201D-01-0.111D-01 0.200D+00-0.660D-01-0.390D+00 0.413D+00 + Coeff-Com: 0.503D+00-0.976D+00 0.343D+00 0.322D+00-0.219D+00-0.944D-01 + Coeff-Com: -0.468D+00 0.148D+01 + Coeff: 0.422D+00-0.449D+00 0.600D-02 0.840D-02 0.510D-01-0.911D-01 + Coeff: 0.201D-01-0.111D-01 0.200D+00-0.660D-01-0.390D+00 0.413D+00 + Coeff: 0.503D+00-0.976D+00 0.343D+00 0.322D+00-0.219D+00-0.944D-01 + Coeff: -0.468D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.25D-05 DE= 2.09D-08 OVMax= 1.21D-05 + + Cycle 323 Pass 1 IDiag 3: + E= 89.1509513004921 Delta-E= -0.000000001811 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 323 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.68D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.341D-01-0.264D-01-0.422D-02-0.218D-01 0.442D-01-0.852D-01 + Coeff-Com: 0.629D-01-0.117D-01 0.622D-01-0.310D-01-0.302D-01 0.576D-01 + Coeff-Com: 0.254D-01-0.320D+00 0.177D+00 0.287D+00-0.841D-01-0.144D+00 + Coeff-Com: 0.176D+00 0.833D+00 + Coeff: 0.341D-01-0.264D-01-0.422D-02-0.218D-01 0.442D-01-0.852D-01 + Coeff: 0.629D-01-0.117D-01 0.622D-01-0.310D-01-0.302D-01 0.576D-01 + Coeff: 0.254D-01-0.320D+00 0.177D+00 0.287D+00-0.841D-01-0.144D+00 + Coeff: 0.176D+00 0.833D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.89D-05 DE=-1.81D-09 OVMax= 3.46D-05 + + Cycle 324 Pass 1 IDiag 3: + E= 89.1509512936282 Delta-E= -0.000000006864 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 324 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 4.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.446D+00 0.491D+00-0.431D-01 0.176D-01 0.455D-02-0.831D-01 + Coeff-Com: 0.981D-01-0.256D-01-0.680D-01 0.574D-01 0.411D+00-0.413D+00 + Coeff-Com: -0.380D-01-0.230D+00 0.165D+00 0.298D+00-0.345D-01-0.170D+00 + Coeff-Com: 0.290D+01-0.189D+01 + Coeff: -0.446D+00 0.491D+00-0.431D-01 0.176D-01 0.455D-02-0.831D-01 + Coeff: 0.981D-01-0.256D-01-0.680D-01 0.574D-01 0.411D+00-0.413D+00 + Coeff: -0.380D-01-0.230D+00 0.165D+00 0.298D+00-0.345D-01-0.170D+00 + Coeff: 0.290D+01-0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.25D-07 MaxDP=5.32D-05 DE=-6.86D-09 OVMax= 4.59D-05 + + Cycle 325 Pass 1 IDiag 3: + E= 89.1509513111369 Delta-E= 0.000000017509 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 325 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 4.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D+00-0.881D+00 0.362D-01 0.301D-01 0.252D-01 0.675D-02 + Coeff-Com: -0.108D+00 0.301D-01 0.151D+00-0.975D-02-0.161D+00-0.781D-01 + Coeff-Com: 0.365D+00-0.534D+00 0.193D+00 0.420D+00-0.166D+00-0.147D+00 + Coeff-Com: -0.591D+00 0.160D+01 + Coeff: 0.817D+00-0.881D+00 0.362D-01 0.301D-01 0.252D-01 0.675D-02 + Coeff: -0.108D+00 0.301D-01 0.151D+00-0.975D-02-0.161D+00-0.781D-01 + Coeff: 0.365D+00-0.534D+00 0.193D+00 0.420D+00-0.166D+00-0.147D+00 + Coeff: -0.591D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=1.29D-05 DE= 1.75D-08 OVMax= 1.15D-05 + + Cycle 326 Pass 1 IDiag 3: + E= 89.1509513143310 Delta-E= 0.000000003194 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 326 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 4.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-01-0.201D-01-0.128D-01-0.173D-01 0.468D-01-0.804D-01 + Coeff-Com: 0.564D-01-0.953D-02 0.450D-01-0.163D-01 0.151D-01 0.618D-02 + Coeff-Com: 0.973D-01-0.399D+00 0.213D+00 0.248D+00-0.619D-01-0.150D+00 + Coeff-Com: 0.131D+00 0.877D+00 + Coeff: 0.310D-01-0.201D-01-0.128D-01-0.173D-01 0.468D-01-0.804D-01 + Coeff: 0.564D-01-0.953D-02 0.450D-01-0.163D-01 0.151D-01 0.618D-02 + Coeff: 0.973D-01-0.399D+00 0.213D+00 0.248D+00-0.619D-01-0.150D+00 + Coeff: 0.131D+00 0.877D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.82D-05 DE= 3.19D-09 OVMax= 3.35D-05 + + Cycle 327 Pass 1 IDiag 3: + E= 89.1509513071642 Delta-E= -0.000000007167 Rises=F Damp=F + DIIS: error= 4.65D-06 at cycle 327 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.64D-06 + ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D+00 0.461D+00-0.665D-01 0.365D-01 0.178D-01-0.106D+00 + Coeff-Com: 0.113D+00-0.321D-01-0.643D-01 0.695D-01 0.369D+00-0.306D+00 + Coeff-Com: 0.210D+00-0.630D+00 0.327D+00 0.180D+00-0.259D-01-0.151D+00 + Coeff-Com: 0.253D+01-0.153D+01 + Coeff: -0.412D+00 0.461D+00-0.665D-01 0.365D-01 0.178D-01-0.106D+00 + Coeff: 0.113D+00-0.321D-01-0.643D-01 0.695D-01 0.369D+00-0.306D+00 + Coeff: 0.210D+00-0.630D+00 0.327D+00 0.180D+00-0.259D-01-0.151D+00 + Coeff: 0.253D+01-0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.01D-07 MaxDP=4.13D-05 DE=-7.17D-09 OVMax= 3.81D-05 + + Cycle 328 Pass 1 IDiag 3: + E= 89.1509513209903 Delta-E= 0.000000013826 Rises=F Damp=F + DIIS: error= 4.63D-06 at cycle 328 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.63D-06 + ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 4.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.996D+00-0.108D+01 0.712D-01 0.103D-01 0.492D-02 0.635D-01 + Coeff-Com: -0.151D+00 0.475D-01 0.138D+00-0.173D-01-0.157D+00-0.428D-01 + Coeff-Com: 0.149D+00-0.243D+00 0.386D-01 0.470D+00-0.135D+00-0.175D+00 + Coeff-Com: -0.906D+00 0.192D+01 + Coeff: 0.996D+00-0.108D+01 0.712D-01 0.103D-01 0.492D-02 0.635D-01 + Coeff: -0.151D+00 0.475D-01 0.138D+00-0.173D-01-0.157D+00-0.428D-01 + Coeff: 0.149D+00-0.243D+00 0.386D-01 0.470D+00-0.135D+00-0.175D+00 + Coeff: -0.906D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=2.43D-05 DE= 1.38D-08 OVMax= 2.15D-05 + + Cycle 329 Pass 1 IDiag 3: + E= 89.1509513274459 Delta-E= 0.000000006456 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 329 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-01 0.697D-01-0.209D-01-0.283D-01 0.642D-01-0.902D-01 + Coeff-Com: 0.595D-01-0.126D-01 0.482D-01-0.171D-01-0.856D-01 0.190D+00 + Coeff-Com: 0.443D-01-0.390D+00 0.225D+00 0.186D+00-0.687D-01-0.133D+00 + Coeff-Com: 0.510D-01 0.957D+00 + Coeff: -0.483D-01 0.697D-01-0.209D-01-0.283D-01 0.642D-01-0.902D-01 + Coeff: 0.595D-01-0.126D-01 0.482D-01-0.171D-01-0.856D-01 0.190D+00 + Coeff: 0.443D-01-0.390D+00 0.225D+00 0.186D+00-0.687D-01-0.133D+00 + Coeff: 0.510D-01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=2.43D-05 DE= 6.46D-09 OVMax= 2.68D-05 + + Cycle 330 Pass 1 IDiag 3: + E= 89.1509513191850 Delta-E= -0.000000008261 Rises=F Damp=F + DIIS: error= 4.61D-06 at cycle 330 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.60D-06 + ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D+00 0.377D+00-0.642D-01 0.171D-01 0.604D-01-0.125D+00 + Coeff-Com: 0.974D-01-0.317D-01-0.325D-01 0.563D-01 0.132D+00 0.723D-01 + Coeff-Com: 0.138D+00-0.621D+00 0.312D+00 0.115D+00-0.559D-01-0.126D+00 + Coeff-Com: 0.199D+01-0.978D+00 + Coeff: -0.329D+00 0.377D+00-0.642D-01 0.171D-01 0.604D-01-0.125D+00 + Coeff: 0.974D-01-0.317D-01-0.325D-01 0.563D-01 0.132D+00 0.723D-01 + Coeff: 0.138D+00-0.621D+00 0.312D+00 0.115D+00-0.559D-01-0.126D+00 + Coeff: 0.199D+01-0.978D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.44D-05 DE=-8.26D-09 OVMax= 2.64D-05 + + Cycle 331 Pass 1 IDiag 1: + E= 89.1509513276069 Delta-E= 0.000000008422 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 331 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.59D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.712D+00-0.772D+00 0.631D-01-0.290D-01 0.173D-01 0.336D-01 + Coeff-Com: -0.105D+00 0.545D-01 0.164D+00-0.751D-01-0.165D+00 0.982D-01 + Coeff-Com: -0.190D+00 0.209D-01 0.307D-01 0.416D+00-0.120D+00-0.167D+00 + Coeff-Com: -0.190D+01 0.291D+01 + Coeff: 0.712D+00-0.772D+00 0.631D-01-0.290D-01 0.173D-01 0.336D-01 + Coeff: -0.105D+00 0.545D-01 0.164D+00-0.751D-01-0.165D+00 0.982D-01 + Coeff: -0.190D+00 0.209D-01 0.307D-01 0.416D+00-0.120D+00-0.167D+00 + Coeff: -0.190D+01 0.291D+01 + RMSDP=4.35D-07 MaxDP=4.19D-05 DE= 8.42D-09 OVMax= 2.64D-05 + + Cycle 332 Pass 1 IDiag 3: + E= 89.1509513389656 Delta-E= 0.000000011359 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 332 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D+00 0.477D+00-0.793D-01 0.607D-01 0.349D-01-0.191D+00 + Coeff-Com: 0.182D+00-0.539D-01-0.156D-01 0.232D-01 0.345D+00-0.416D+00 + Coeff-Com: 0.595D+00-0.999D+00 0.365D+00 0.235D+00-0.312D-02-0.136D+00 + Coeff-Com: -0.858D+00 0.186D+01 + Coeff: -0.426D+00 0.477D+00-0.793D-01 0.607D-01 0.349D-01-0.191D+00 + Coeff: 0.182D+00-0.539D-01-0.156D-01 0.232D-01 0.345D+00-0.416D+00 + Coeff: 0.595D+00-0.999D+00 0.365D+00 0.235D+00-0.312D-02-0.136D+00 + Coeff: -0.858D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=2.49D-05 DE= 1.14D-08 OVMax= 2.46D-05 + + Cycle 333 Pass 1 IDiag 3: + E= 89.1509513417523 Delta-E= 0.000000002787 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 333 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 4.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.386D-01-0.159D-01-0.558D-02 0.471D-01-0.987D-01 + Coeff-Com: 0.663D-01-0.120D-01 0.674D-01-0.335D-01 0.245D-01-0.125D-01 + Coeff-Com: 0.208D+00-0.549D+00 0.213D+00 0.295D+00-0.553D-01-0.156D+00 + Coeff-Com: 0.811D+00 0.198D+00 + Coeff: 0.473D-01-0.386D-01-0.159D-01-0.558D-02 0.471D-01-0.987D-01 + Coeff: 0.663D-01-0.120D-01 0.674D-01-0.335D-01 0.245D-01-0.125D-01 + Coeff: 0.208D+00-0.549D+00 0.213D+00 0.295D+00-0.553D-01-0.156D+00 + Coeff: 0.811D+00 0.198D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=2.69D-05 DE= 2.79D-09 OVMax= 2.36D-05 + + Cycle 334 Pass 1 IDiag 3: + E= 89.1509513340525 Delta-E= -0.000000007700 Rises=F Damp=F + DIIS: error= 4.53D-06 at cycle 334 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.51D-06 + ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 4.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+01-0.113D+01 0.750D-01-0.403D-01 0.495D-01 0.591D-01 + Coeff-Com: -0.147D+00 0.425D-01 0.124D+00-0.216D-01-0.771D-01 0.576D+00 + Coeff-Com: -0.314D+00-0.390D+00-0.503D-01 0.530D+00-0.132D+00-0.218D+00 + Coeff-Com: 0.261D+01-0.160D+01 + Coeff: 0.105D+01-0.113D+01 0.750D-01-0.403D-01 0.495D-01 0.591D-01 + Coeff: -0.147D+00 0.425D-01 0.124D+00-0.216D-01-0.771D-01 0.576D+00 + Coeff: -0.314D+00-0.390D+00-0.503D-01 0.530D+00-0.132D+00-0.218D+00 + Coeff: 0.261D+01-0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=4.36D-05 DE=-7.70D-09 OVMax= 3.81D-05 + + Cycle 335 Pass 1 IDiag 3: + E= 89.1509513469246 Delta-E= 0.000000012872 Rises=F Damp=F + DIIS: error= 4.54D-06 at cycle 335 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.53D-06 + ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.149D+00-0.634D-01 0.201D-01 0.104D+00-0.182D+00 + Coeff-Com: 0.112D+00-0.359D-01-0.279D-01 0.625D-01 0.137D+00 0.181D+00 + Coeff-Com: 0.102D+00-0.708D+00 0.223D+00 0.229D+00-0.972D-01-0.101D+00 + Coeff-Com: -0.436D+00 0.144D+01 + Coeff: -0.109D+00 0.149D+00-0.634D-01 0.201D-01 0.104D+00-0.182D+00 + Coeff: 0.112D+00-0.359D-01-0.279D-01 0.625D-01 0.137D+00 0.181D+00 + Coeff: 0.102D+00-0.708D+00 0.223D+00 0.229D+00-0.972D-01-0.101D+00 + Coeff: -0.436D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=2.68D-05 DE= 1.29D-08 OVMax= 2.42D-05 + + Cycle 336 Pass 1 IDiag 3: + E= 89.1509513410756 Delta-E= -0.000000005849 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 336 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D-01-0.513D-01-0.198D-01-0.140D-01 0.779D-01-0.130D+00 + Coeff-Com: 0.756D-01-0.129D-01 0.626D-01-0.275D-01-0.536D-01 0.209D+00 + Coeff-Com: 0.608D-01-0.482D+00 0.162D+00 0.289D+00-0.922D-01-0.125D+00 + Coeff-Com: 0.681D+00 0.325D+00 + Coeff: 0.653D-01-0.513D-01-0.198D-01-0.140D-01 0.779D-01-0.130D+00 + Coeff: 0.756D-01-0.129D-01 0.626D-01-0.275D-01-0.536D-01 0.209D+00 + Coeff: 0.608D-01-0.482D+00 0.162D+00 0.289D+00-0.922D-01-0.125D+00 + Coeff: 0.681D+00 0.325D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=1.25D-05 DE=-5.85D-09 OVMax= 2.27D-05 + + Cycle 337 Pass 1 IDiag 3: + E= 89.1509513361889 Delta-E= -0.000000004887 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 337 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D+00-0.479D+00 0.554D-01-0.101D-01 0.144D-01-0.109D+00 + Coeff-Com: 0.465D-01 0.319D-01 0.266D+00-0.206D+00-0.313D+00 0.236D+00 + Coeff-Com: -0.633D-01-0.172D+00 0.526D-01 0.461D+00-0.110D+00-0.143D+00 + Coeff-Com: 0.312D+01-0.211D+01 + Coeff: 0.433D+00-0.479D+00 0.554D-01-0.101D-01 0.144D-01-0.109D+00 + Coeff: 0.465D-01 0.319D-01 0.266D+00-0.206D+00-0.313D+00 0.236D+00 + Coeff: -0.633D-01-0.172D+00 0.526D-01 0.461D+00-0.110D+00-0.143D+00 + Coeff: 0.312D+01-0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-07 MaxDP=4.09D-05 DE=-4.89D-09 OVMax= 3.61D-05 + + Cycle 338 Pass 1 IDiag 3: + E= 89.1509513479468 Delta-E= 0.000000011758 Rises=F Damp=F + DIIS: error= 4.45D-06 at cycle 338 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.45D-06 + ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 4.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.221D+00-0.440D-01 0.409D-01 0.858D-01-0.119D+00 + Coeff-Com: 0.383D-01-0.219D-01-0.168D-01 0.828D-01 0.780D-01 0.207D+00 + Coeff-Com: 0.214D+00-0.876D+00 0.319D+00 0.232D+00-0.118D+00-0.113D+00 + Coeff-Com: -0.773D+00 0.178D+01 + Coeff: 0.228D+00-0.221D+00-0.440D-01 0.409D-01 0.858D-01-0.119D+00 + Coeff: 0.383D-01-0.219D-01-0.168D-01 0.828D-01 0.780D-01 0.207D+00 + Coeff: 0.214D+00-0.876D+00 0.319D+00 0.232D+00-0.118D+00-0.113D+00 + Coeff: -0.773D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=8.12D-06 DE= 1.18D-08 OVMax= 7.65D-06 + + Cycle 339 Pass 1 IDiag 3: + E= 89.1509513468509 Delta-E= -0.000000001096 Rises=F Damp=F + DIIS: error= 4.46D-06 at cycle 339 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.45D-06 + ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 4.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.235D+00 0.126D-01-0.401D-01 0.607D-01-0.673D-01 + Coeff-Com: 0.275D-01 0.254D-02 0.751D-01-0.498D-01-0.693D-01 0.136D+00 + Coeff-Com: -0.248D-01-0.285D+00 0.125D+00 0.326D+00-0.637D-01-0.166D+00 + Coeff-Com: 0.180D+00 0.828D+00 + Coeff: 0.228D+00-0.235D+00 0.126D-01-0.401D-01 0.607D-01-0.673D-01 + Coeff: 0.275D-01 0.254D-02 0.751D-01-0.498D-01-0.693D-01 0.136D+00 + Coeff: -0.248D-01-0.285D+00 0.125D+00 0.326D+00-0.637D-01-0.166D+00 + Coeff: 0.180D+00 0.828D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.69D-05 DE=-1.10D-09 OVMax= 3.10D-05 + + Cycle 340 Pass 1 IDiag 3: + E= 89.1509513403771 Delta-E= -0.000000006474 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 340 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.46D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 4.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D+00-0.451D+00 0.552D-01-0.141D-01-0.955D-03 0.662D-03 + Coeff-Com: -0.501D-01 0.384D-01 0.129D+00-0.922D-01 0.514D-01-0.161D+00 + Coeff-Com: -0.201D+00 0.526D-01-0.300D-02 0.500D+00-0.572D-01-0.218D+00 + Coeff-Com: 0.366D+01-0.264D+01 + Coeff: 0.407D+00-0.451D+00 0.552D-01-0.141D-01-0.955D-03 0.662D-03 + Coeff: -0.501D-01 0.384D-01 0.129D+00-0.922D-01 0.514D-01-0.161D+00 + Coeff: -0.201D+00 0.526D-01-0.300D-02 0.500D+00-0.572D-01-0.218D+00 + Coeff: 0.366D+01-0.264D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.02D-07 MaxDP=8.08D-05 DE=-6.47D-09 OVMax= 7.08D-05 + + Cycle 341 Pass 1 IDiag 3: + E= 89.1509513642586 Delta-E= 0.000000023882 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 341 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 4.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D+00-0.526D+00-0.139D-01 0.323D-01 0.896D-01-0.101D+00 + Coeff-Com: -0.364D-02-0.155D-01 0.190D-01 0.761D-01 0.704D-01 0.135D+00 + Coeff-Com: 0.241D+00-0.836D+00 0.288D+00 0.285D+00-0.125D+00-0.130D+00 + Coeff-Com: -0.246D+00 0.125D+01 + Coeff: 0.508D+00-0.526D+00-0.139D-01 0.323D-01 0.896D-01-0.101D+00 + Coeff: -0.364D-02-0.155D-01 0.190D-01 0.761D-01 0.704D-01 0.135D+00 + Coeff: 0.241D+00-0.836D+00 0.288D+00 0.285D+00-0.125D+00-0.130D+00 + Coeff: -0.246D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.42D-07 MaxDP=2.16D-05 DE= 2.39D-08 OVMax= 1.98D-05 + + Cycle 342 Pass 1 IDiag 3: + E= 89.1509513599985 Delta-E= -0.000000004260 Rises=F Damp=F + DIIS: error= 4.39D-06 at cycle 342 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.36D-06 + ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 3.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D+00-0.218D+00 0.775D-02-0.328D-01 0.665D-01-0.740D-01 + Coeff-Com: 0.266D-01-0.522D-02 0.651D-01-0.260D-01-0.783D-01 0.177D+00 + Coeff-Com: -0.108D-01-0.332D+00 0.137D+00 0.308D+00-0.733D-01-0.162D+00 + Coeff-Com: 0.247D+00 0.763D+00 + Coeff: 0.213D+00-0.218D+00 0.775D-02-0.328D-01 0.665D-01-0.740D-01 + Coeff: 0.266D-01-0.522D-02 0.651D-01-0.260D-01-0.783D-01 0.177D+00 + Coeff: -0.108D-01-0.332D+00 0.137D+00 0.308D+00-0.733D-01-0.162D+00 + Coeff: 0.247D+00 0.763D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=1.76D-05 DE=-4.26D-09 OVMax= 3.28D-05 + + Cycle 343 Pass 1 IDiag 3: + E= 89.1509513553156 Delta-E= -0.000000004683 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 343 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.39D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 3.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.608D-01-0.688D-01 0.301D-01-0.304D-01 0.156D-01-0.474D-01 + Coeff-Com: 0.276D-01 0.110D-01 0.756D-01-0.692D-01 0.137D-01-0.350D-01 + Coeff-Com: -0.162D+00 0.605D-02-0.191D-02 0.389D+00-0.282D-01-0.200D+00 + Coeff-Com: 0.296D+01-0.194D+01 + Coeff: 0.608D-01-0.688D-01 0.301D-01-0.304D-01 0.156D-01-0.474D-01 + Coeff: 0.276D-01 0.110D-01 0.756D-01-0.692D-01 0.137D-01-0.350D-01 + Coeff: -0.162D+00 0.605D-02-0.191D-02 0.389D+00-0.282D-01-0.200D+00 + Coeff: 0.296D+01-0.194D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.59D-07 MaxDP=4.89D-05 DE=-4.68D-09 OVMax= 4.28D-05 + + Cycle 344 Pass 1 IDiag 3: + E= 89.1509513695419 Delta-E= 0.000000014226 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 344 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 3.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D+00-0.558D+00 0.493D-03 0.862D-02 0.864D-01-0.951D-01 + Coeff-Com: -0.132D-01 0.512D-02 0.125D+00-0.225D-01-0.198D+00 0.300D+00 + Coeff-Com: 0.374D+00-0.862D+00 0.278D+00 0.315D+00-0.148D+00-0.136D+00 + Coeff-Com: -0.712D+00 0.172D+01 + Coeff: 0.531D+00-0.558D+00 0.493D-03 0.862D-02 0.864D-01-0.951D-01 + Coeff: -0.132D-01 0.512D-02 0.125D+00-0.225D-01-0.198D+00 0.300D+00 + Coeff: 0.374D+00-0.862D+00 0.278D+00 0.315D+00-0.148D+00-0.136D+00 + Coeff: -0.712D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.86D-08 MaxDP=7.47D-06 DE= 1.42D-08 OVMax= 6.96D-06 + + Cycle 345 Pass 1 IDiag 3: + E= 89.1509513716728 Delta-E= 0.000000002131 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 345 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 3.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-02 0.188D-01-0.286D-02-0.339D-01 0.472D-01-0.714D-01 + Coeff-Com: 0.580D-01-0.669D-02 0.120D-01-0.243D-01 0.113D+00-0.373D-01 + Coeff-Com: -0.280D-01-0.296D+00 0.116D+00 0.348D+00-0.216D-01-0.192D+00 + Coeff-Com: -0.228D+00 0.124D+01 + Coeff: -0.680D-02 0.188D-01-0.286D-02-0.339D-01 0.472D-01-0.714D-01 + Coeff: 0.580D-01-0.669D-02 0.120D-01-0.243D-01 0.113D+00-0.373D-01 + Coeff: -0.280D-01-0.296D+00 0.116D+00 0.348D+00-0.216D-01-0.192D+00 + Coeff: -0.228D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.50D-07 MaxDP=1.90D-05 DE= 2.13D-09 OVMax= 3.57D-05 + + Cycle 346 Pass 1 IDiag 3: + E= 89.1509513675637 Delta-E= -0.000000004109 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 346 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.35D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.383D+00 0.420D+00-0.197D-01-0.236D-01 0.144D-01-0.685D-01 + Coeff-Com: 0.970D-01-0.233D-01-0.440D-01 0.554D-02 0.311D+00-0.354D+00 + Coeff-Com: 0.260D-01-0.262D+00 0.147D+00 0.333D+00 0.111D-01-0.198D+00 + Coeff-Com: 0.275D+01-0.174D+01 + Coeff: -0.383D+00 0.420D+00-0.197D-01-0.236D-01 0.144D-01-0.685D-01 + Coeff: 0.970D-01-0.233D-01-0.440D-01 0.554D-02 0.311D+00-0.354D+00 + Coeff: 0.260D-01-0.262D+00 0.147D+00 0.333D+00 0.111D-01-0.198D+00 + Coeff: 0.275D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.67D-07 MaxDP=3.86D-05 DE=-4.11D-09 OVMax= 3.40D-05 + + Cycle 347 Pass 1 IDiag 3: + E= 89.1509513793108 Delta-E= 0.000000011747 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 347 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 3.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D+00-0.581D+00 0.305D-01 0.271D-02 0.292D-01-0.242D-01 + Coeff-Com: -0.480D-01 0.112D-01 0.204D+00-0.101D+00-0.462D+00 0.235D+00 + Coeff-Com: 0.539D+00-0.677D+00 0.154D+00 0.467D+00-0.154D+00-0.174D+00 + Coeff-Com: -0.903D+00 0.191D+01 + Coeff: 0.537D+00-0.581D+00 0.305D-01 0.271D-02 0.292D-01-0.242D-01 + Coeff: -0.480D-01 0.112D-01 0.204D+00-0.101D+00-0.462D+00 0.235D+00 + Coeff: 0.539D+00-0.677D+00 0.154D+00 0.467D+00-0.154D+00-0.174D+00 + Coeff: -0.903D+00 0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.92D-07 MaxDP=1.80D-05 DE= 1.17D-08 OVMax= 1.57D-05 + + Cycle 348 Pass 1 IDiag 3: + E= 89.1509513842366 Delta-E= 0.000000004926 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 348 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 3.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.860D-02 0.101D-01-0.159D-01-0.335D-01 0.707D-01-0.965D-01 + Coeff-Com: 0.685D-01-0.169D-01 0.241D-01-0.183D-01-0.793D-02 0.177D+00 + Coeff-Com: -0.165D-01-0.364D+00 0.178D+00 0.242D+00-0.414D-01-0.177D+00 + Coeff-Com: 0.223D-02 0.101D+01 + Coeff: 0.860D-02 0.101D-01-0.159D-01-0.335D-01 0.707D-01-0.965D-01 + Coeff: 0.685D-01-0.169D-01 0.241D-01-0.183D-01-0.793D-02 0.177D+00 + Coeff: -0.165D-01-0.364D+00 0.178D+00 0.242D+00-0.414D-01-0.177D+00 + Coeff: 0.223D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.98D-05 DE= 4.93D-09 OVMax= 2.50D-05 + + Cycle 349 Pass 1 IDiag 3: + E= 89.1509513777737 Delta-E= -0.000000006463 Rises=F Damp=F + DIIS: error= 4.33D-06 at cycle 349 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.33D-06 + ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 3.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.267D+00-0.497D-01 0.145D-01 0.497D-01-0.122D+00 + Coeff-Com: 0.116D+00-0.383D-01-0.702D-01 0.559D-01 0.255D+00 0.360D-01 + Coeff-Com: -0.323D-01-0.470D+00 0.227D+00 0.184D+00-0.292D-01-0.174D+00 + Coeff-Com: 0.218D+01-0.117D+01 + Coeff: -0.228D+00 0.267D+00-0.497D-01 0.145D-01 0.497D-01-0.122D+00 + Coeff: 0.116D+00-0.383D-01-0.702D-01 0.559D-01 0.255D+00 0.360D-01 + Coeff: -0.323D-01-0.470D+00 0.227D+00 0.184D+00-0.292D-01-0.174D+00 + Coeff: 0.218D+01-0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.53D-05 DE=-6.46D-09 OVMax= 2.70D-05 + + Cycle 350 Pass 1 IDiag 3: + E= 89.1509513858427 Delta-E= 0.000000008069 Rises=F Damp=F + DIIS: error= 4.31D-06 at cycle 350 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.31D-06 + ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 3.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D+00-0.774D+00 0.487D-01-0.174D-01 0.330D-01 0.164D-01 + Coeff-Com: -0.931D-01 0.375D-01 0.143D+00-0.615D-01-0.204D+00 0.882D-01 + Coeff-Com: 0.558D-01-0.187D+00 0.457D-01 0.435D+00-0.951D-01-0.203D+00 + Coeff-Com: -0.171D+01 0.273D+01 + Coeff: 0.719D+00-0.774D+00 0.487D-01-0.174D-01 0.330D-01 0.164D-01 + Coeff: -0.931D-01 0.375D-01 0.143D+00-0.615D-01-0.204D+00 0.882D-01 + Coeff: 0.558D-01-0.187D+00 0.457D-01 0.435D+00-0.951D-01-0.203D+00 + Coeff: -0.171D+01 0.273D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=3.83D-05 DE= 8.07D-09 OVMax= 3.38D-05 + + Cycle 351 Pass 1 IDiag 3: + E= 89.1509513957599 Delta-E= 0.000000009917 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 351 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 3.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-01-0.257D-01-0.340D-01-0.953D-02 0.874D-01-0.121D+00 + Coeff-Com: 0.713D-01-0.235D-01 0.149D-01 0.144D-01-0.593D-01 0.306D+00 + Coeff-Com: 0.488D-01-0.576D+00 0.253D+00 0.221D+00-0.757D-01-0.145D+00 + Coeff-Com: -0.196D+00 0.120D+01 + Coeff: 0.468D-01-0.257D-01-0.340D-01-0.953D-02 0.874D-01-0.121D+00 + Coeff: 0.713D-01-0.235D-01 0.149D-01 0.144D-01-0.593D-01 0.306D+00 + Coeff: 0.488D-01-0.576D+00 0.253D+00 0.221D+00-0.757D-01-0.145D+00 + Coeff: -0.196D+00 0.120D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=2.29D-05 DE= 9.92D-09 OVMax= 2.01D-05 + + Cycle 352 Pass 1 IDiag 3: + E= 89.1509513898218 Delta-E= -0.000000005938 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 352 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.28D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-01-0.465D-01-0.341D-01-0.573D-02 0.852D-01-0.117D+00 + Coeff-Com: 0.665D-01-0.235D-01 0.108D-01 0.205D-01-0.467D-01 0.288D+00 + Coeff-Com: 0.645D-01-0.585D+00 0.251D+00 0.223D+00-0.743D-01-0.150D+00 + Coeff-Com: 0.127D+01-0.264D+00 + Coeff: 0.658D-01-0.465D-01-0.341D-01-0.573D-02 0.852D-01-0.117D+00 + Coeff: 0.665D-01-0.235D-01 0.108D-01 0.205D-01-0.467D-01 0.288D+00 + Coeff: 0.645D-01-0.585D+00 0.251D+00 0.223D+00-0.743D-01-0.150D+00 + Coeff: 0.127D+01-0.264D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=8.68D-07 DE=-5.94D-09 OVMax= 7.86D-07 + + Cycle 353 Pass 1 IDiag 3: + E= 89.1509513898645 Delta-E= 0.000000000043 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 353 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D+00-0.294D+00 0.164D-01-0.439D-01 0.511D-01-0.491D-01 + Coeff-Com: 0.129D-01 0.100D-01 0.890D-01-0.782D-01-0.385D-01-0.104D-01 + Coeff-Com: 0.918D-01-0.327D+00 0.111D+00 0.402D+00-0.485D-01-0.186D+00 + Coeff-Com: -0.229D+00 0.124D+01 + Coeff: 0.284D+00-0.294D+00 0.164D-01-0.439D-01 0.511D-01-0.491D-01 + Coeff: 0.129D-01 0.100D-01 0.890D-01-0.782D-01-0.385D-01-0.104D-01 + Coeff: 0.918D-01-0.327D+00 0.111D+00 0.402D+00-0.485D-01-0.186D+00 + Coeff: -0.229D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.45D-07 MaxDP=1.57D-05 DE= 4.27D-11 OVMax= 2.89D-05 + + Cycle 354 Pass 1 IDiag 3: + E= 89.1509513839928 Delta-E= -0.000000005872 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 354 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.28D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 3.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+00-0.537D+00 0.593D-01-0.297D-01-0.528D-02 0.202D-01 + Coeff-Com: -0.704D-01 0.476D-01 0.191D+00-0.147D+00-0.139D+00-0.286D+00 + Coeff-Com: 0.119D+00-0.105D+00 0.583D-01 0.578D+00-0.659D-01-0.189D+00 + Coeff-Com: 0.380D+01-0.279D+01 + Coeff: 0.493D+00-0.537D+00 0.593D-01-0.297D-01-0.528D-02 0.202D-01 + Coeff: -0.704D-01 0.476D-01 0.191D+00-0.147D+00-0.139D+00-0.286D+00 + Coeff: 0.119D+00-0.105D+00 0.583D-01 0.578D+00-0.659D-01-0.189D+00 + Coeff: 0.380D+01-0.279D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.23D-07 MaxDP=6.96D-05 DE=-5.87D-09 OVMax= 6.07D-05 + + Cycle 355 Pass 1 IDiag 3: + E= 89.1509514049312 Delta-E= 0.000000020938 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 355 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 3.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D+00-0.398D+00-0.240D-01 0.581D-01 0.440D-01-0.557D-01 + Coeff-Com: -0.225D-01-0.143D-01 0.118D-01 0.680D-01 0.167D+00-0.600D-01 + Coeff-Com: 0.312D+00-0.877D+00 0.301D+00 0.376D+00-0.116D+00-0.160D+00 + Coeff-Com: -0.353D+00 0.136D+01 + Coeff: 0.383D+00-0.398D+00-0.240D-01 0.581D-01 0.440D-01-0.557D-01 + Coeff: -0.225D-01-0.143D-01 0.118D-01 0.680D-01 0.167D+00-0.600D-01 + Coeff: 0.312D+00-0.877D+00 0.301D+00 0.376D+00-0.116D+00-0.160D+00 + Coeff: -0.353D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=6.85D-06 DE= 2.09D-08 OVMax= 6.80D-06 + + Cycle 356 Pass 1 IDiag 3: + E= 89.1509514043328 Delta-E= -0.000000000598 Rises=F Damp=F + DIIS: error= 4.22D-06 at cycle 356 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.20D-06 + ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 3.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.191D+00 0.104D-01-0.422D-01 0.522D-01-0.641D-01 + Coeff-Com: 0.306D-01 0.629D-02 0.783D-01-0.726D-01 0.284D-01 0.242D-01 + Coeff-Com: -0.351D-01-0.255D+00 0.101D+00 0.384D+00-0.461D-01-0.209D+00 + Coeff-Com: -0.818D-01 0.109D+01 + Coeff: 0.189D+00-0.191D+00 0.104D-01-0.422D-01 0.522D-01-0.641D-01 + Coeff: 0.306D-01 0.629D-02 0.783D-01-0.726D-01 0.284D-01 0.242D-01 + Coeff: -0.351D-01-0.255D+00 0.101D+00 0.384D+00-0.461D-01-0.209D+00 + Coeff: -0.818D-01 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=2.04D-05 DE=-5.98D-10 OVMax= 3.87D-05 + + Cycle 357 Pass 1 IDiag 3: + E= 89.1509514014997 Delta-E= -0.000000002833 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 357 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 3.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.806D-01 0.838D-01 0.265D-01-0.507D-01 0.131D-01-0.808D-01 + Coeff-Com: 0.744D-01 0.153D-01 0.121D+00-0.147D+00 0.234D+00-0.311D+00 + Coeff-Com: -0.204D+00 0.680D-01 0.286D-01 0.447D+00 0.419D-02-0.258D+00 + Coeff-Com: 0.289D+01-0.187D+01 + Coeff: -0.806D-01 0.838D-01 0.265D-01-0.507D-01 0.131D-01-0.808D-01 + Coeff: 0.744D-01 0.153D-01 0.121D+00-0.147D+00 0.234D+00-0.311D+00 + Coeff: -0.204D+00 0.680D-01 0.286D-01 0.447D+00 0.419D-02-0.258D+00 + Coeff: 0.289D+01-0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=4.79D-05 DE=-2.83D-09 OVMax= 4.18D-05 + + Cycle 358 Pass 1 IDiag 3: + E= 89.1509514143509 Delta-E= 0.000000012851 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 358 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 3.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+00-0.438D+00 0.364D-02-0.275D-01 0.889D-01-0.946D-01 + Coeff-Com: -0.342D-02 0.115D-01 0.188D+00-0.101D+00-0.314D+00 0.383D+00 + Coeff-Com: 0.431D+00-0.859D+00 0.250D+00 0.365D+00-0.141D+00-0.175D+00 + Coeff-Com: -0.610D+00 0.162D+01 + Coeff: 0.422D+00-0.438D+00 0.364D-02-0.275D-01 0.889D-01-0.946D-01 + Coeff: -0.342D-02 0.115D-01 0.188D+00-0.101D+00-0.314D+00 0.383D+00 + Coeff: 0.431D+00-0.859D+00 0.250D+00 0.365D+00-0.141D+00-0.175D+00 + Coeff: -0.610D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.66D-08 MaxDP=7.39D-06 DE= 1.29D-08 OVMax= 6.56D-06 + + Cycle 359 Pass 1 IDiag 3: + E= 89.1509514156778 Delta-E= 0.000000001327 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 359 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.16D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+00-0.117D+00-0.620D-02-0.350D-01 0.640D-01-0.804D-01 + Coeff-Com: 0.454D-01-0.147D-02 0.320D-01-0.382D-01 0.102D+00 0.215D-01 + Coeff-Com: -0.143D-01-0.355D+00 0.127D+00 0.364D+00-0.368D-01-0.206D+00 + Coeff-Com: -0.766D-02 0.102D+01 + Coeff: 0.126D+00-0.117D+00-0.620D-02-0.350D-01 0.640D-01-0.804D-01 + Coeff: 0.454D-01-0.147D-02 0.320D-01-0.382D-01 0.102D+00 0.215D-01 + Coeff: -0.143D-01-0.355D+00 0.127D+00 0.364D+00-0.368D-01-0.206D+00 + Coeff: -0.766D-02 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=1.49D-05 DE= 1.33D-09 OVMax= 2.87D-05 + + Cycle 360 Pass 1 IDiag 3: + E= 89.1509514109539 Delta-E= -0.000000004724 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 360 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.150D+00-0.287D-01-0.113D-01 0.367D-01-0.746D-01 + Coeff-Com: 0.683D-01-0.111D-01-0.573D-01 0.263D-01 0.431D+00-0.279D+00 + Coeff-Com: -0.961D-01-0.321D+00 0.136D+00 0.374D+00-0.132D-01-0.220D+00 + Coeff-Com: 0.262D+01-0.161D+01 + Coeff: -0.120D+00 0.150D+00-0.287D-01-0.113D-01 0.367D-01-0.746D-01 + Coeff: 0.683D-01-0.111D-01-0.573D-01 0.263D-01 0.431D+00-0.279D+00 + Coeff: -0.961D-01-0.321D+00 0.136D+00 0.374D+00-0.132D-01-0.220D+00 + Coeff: 0.262D+01-0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=3.20D-05 DE=-4.72D-09 OVMax= 3.45D-05 + + Cycle 361 Pass 1 IDiag 1: + E= 89.1509514207191 Delta-E= 0.000000009765 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 361 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 3.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.848D+00-0.903D+00 0.250D-01 0.253D-01 0.267D-01 0.510D-02 + Coeff-Com: -0.839D-01 0.223D-01 0.111D+00-0.242D-01-0.104D+00-0.645D-01 + Coeff-Com: 0.378D+00-0.568D+00 0.120D+00 0.493D+00-0.987D-01-0.221D+00 + Coeff-Com: -0.953D+00 0.196D+01 + Coeff: 0.848D+00-0.903D+00 0.250D-01 0.253D-01 0.267D-01 0.510D-02 + Coeff: -0.839D-01 0.223D-01 0.111D+00-0.242D-01-0.104D+00-0.645D-01 + Coeff: 0.378D+00-0.568D+00 0.120D+00 0.493D+00-0.987D-01-0.221D+00 + Coeff: -0.953D+00 0.196D+01 + RMSDP=2.34D-07 MaxDP=2.25D-05 DE= 9.77D-09 OVMax= 3.45D-05 + + Cycle 362 Pass 1 IDiag 3: + E= 89.1509514262098 Delta-E= 0.000000005491 Rises=F Damp=F + DIIS: error= 4.18D-06 at cycle 362 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.16D-06 + ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 3.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.185D+00-0.299D-01-0.320D-01 0.695D-01-0.119D+00 + Coeff-Com: 0.995D-01-0.158D-01 0.443D-02-0.247D-01 0.181D+00 0.342D-02 + Coeff-Com: 0.599D-01-0.515D+00 0.208D+00 0.285D+00-0.163D-01-0.198D+00 + Coeff-Com: -0.390D+00 0.140D+01 + Coeff: -0.152D+00 0.185D+00-0.299D-01-0.320D-01 0.695D-01-0.119D+00 + Coeff: 0.995D-01-0.158D-01 0.443D-02-0.247D-01 0.181D+00 0.342D-02 + Coeff: 0.599D-01-0.515D+00 0.208D+00 0.285D+00-0.163D-01-0.198D+00 + Coeff: -0.390D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.18D-05 DE= 5.49D-09 OVMax= 2.33D-05 + + Cycle 363 Pass 1 IDiag 3: + E= 89.1509514229629 Delta-E= -0.000000003247 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 363 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D+00 0.300D+00-0.475D-01-0.203D-02 0.527D-01-0.129D+00 + Coeff-Com: 0.120D+00-0.289D-01-0.176D-01-0.724D-03 0.247D+00-0.140D+00 + Coeff-Com: 0.217D+00-0.639D+00 0.260D+00 0.275D+00-0.156D-01-0.200D+00 + Coeff-Com: 0.194D+01-0.929D+00 + Coeff: -0.259D+00 0.300D+00-0.475D-01-0.203D-02 0.527D-01-0.129D+00 + Coeff: 0.120D+00-0.289D-01-0.176D-01-0.724D-03 0.247D+00-0.140D+00 + Coeff: 0.217D+00-0.639D+00 0.260D+00 0.275D+00-0.156D-01-0.200D+00 + Coeff: 0.194D+01-0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.36D-06 DE=-3.25D-09 OVMax= 1.23D-05 + + Cycle 364 Pass 1 IDiag 3: + E= 89.1509514252512 Delta-E= 0.000000002288 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 364 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.12D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D+00-0.564D+00 0.380D-01-0.283D-01 0.158D-01-0.102D-01 + Coeff-Com: -0.185D-01 0.135D-01 0.175D+00-0.127D+00-0.278D+00 0.119D-01 + Coeff-Com: 0.269D+00-0.295D+00 0.969D-01 0.475D+00-0.834D-01-0.229D+00 + Coeff-Com: -0.259D+01 0.360D+01 + Coeff: 0.527D+00-0.564D+00 0.380D-01-0.283D-01 0.158D-01-0.102D-01 + Coeff: -0.185D-01 0.135D-01 0.175D+00-0.127D+00-0.278D+00 0.119D-01 + Coeff: 0.269D+00-0.295D+00 0.969D-01 0.475D+00-0.834D-01-0.229D+00 + Coeff: -0.259D+01 0.360D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.39D-05 DE= 2.29D-09 OVMax= 1.24D-05 + + Cycle 365 Pass 1 IDiag 3: + E= 89.1509514281524 Delta-E= 0.000000002901 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 365 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.13D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D+00-0.154D+00-0.128D-01-0.365D-01 0.775D-01-0.847D-01 + Coeff-Com: 0.413D-01-0.425D-02 0.457D-01-0.349D-01-0.123D-01 0.155D+00 + Coeff-Com: 0.116D+00-0.524D+00 0.171D+00 0.335D+00-0.539D-01-0.195D+00 + Coeff-Com: 0.197D+00 0.810D+00 + Coeff: 0.164D+00-0.154D+00-0.128D-01-0.365D-01 0.775D-01-0.847D-01 + Coeff: 0.413D-01-0.425D-02 0.457D-01-0.349D-01-0.123D-01 0.155D+00 + Coeff: 0.116D+00-0.524D+00 0.171D+00 0.335D+00-0.539D-01-0.195D+00 + Coeff: 0.197D+00 0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=2.64D-05 DE= 2.90D-09 OVMax= 2.32D-05 + + Cycle 366 Pass 1 IDiag 3: + E= 89.1509514212721 Delta-E= -0.000000006880 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 366 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-01 0.930D-01-0.613D-01 0.118D-01 0.856D-01-0.116D+00 + Coeff-Com: 0.646D-01-0.267D-01-0.486D-01 0.689D-01 0.202D+00 0.739D-01 + Coeff-Com: 0.247D+00-0.850D+00 0.283D+00 0.269D+00-0.639D-01-0.181D+00 + Coeff-Com: 0.247D+01-0.146D+01 + Coeff: -0.571D-01 0.930D-01-0.613D-01 0.118D-01 0.856D-01-0.116D+00 + Coeff: 0.646D-01-0.267D-01-0.486D-01 0.689D-01 0.202D+00 0.739D-01 + Coeff: 0.247D+00-0.850D+00 0.283D+00 0.269D+00-0.639D-01-0.181D+00 + Coeff: 0.247D+01-0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=2.78D-05 DE=-6.88D-09 OVMax= 3.61D-05 + + Cycle 367 Pass 1 IDiag 3: + E= 89.1509514302597 Delta-E= 0.000000008988 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 367 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+00-0.462D+00 0.287D-01-0.201D-01 0.246D-01-0.437D-01 + Coeff-Com: -0.477D-02 0.278D-01 0.159D+00-0.118D+00-0.162D+00-0.214D-01 + Coeff-Com: 0.156D+00-0.260D+00 0.531D-01 0.480D+00-0.751D-01-0.206D+00 + Coeff-Com: -0.113D+01 0.214D+01 + Coeff: 0.434D+00-0.462D+00 0.287D-01-0.201D-01 0.246D-01-0.437D-01 + Coeff: -0.477D-02 0.278D-01 0.159D+00-0.118D+00-0.162D+00-0.214D-01 + Coeff: 0.156D+00-0.260D+00 0.531D-01 0.480D+00-0.751D-01-0.206D+00 + Coeff: -0.113D+01 0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-07 MaxDP=3.02D-05 DE= 8.99D-09 OVMax= 2.70D-05 + + Cycle 368 Pass 1 IDiag 3: + E= 89.1509514370582 Delta-E= 0.000000006798 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 368 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.15D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D+00-0.142D+00-0.244D-01-0.208D-01 0.873D-01-0.106D+00 + Coeff-Com: 0.494D-01-0.106D-01 0.341D-01-0.749D-02 0.896D-02 0.179D+00 + Coeff-Com: 0.173D+00-0.674D+00 0.254D+00 0.279D+00-0.635D-01-0.181D+00 + Coeff-Com: -0.386D+00 0.139D+01 + Coeff: 0.156D+00-0.142D+00-0.244D-01-0.208D-01 0.873D-01-0.106D+00 + Coeff: 0.494D-01-0.106D-01 0.341D-01-0.749D-02 0.896D-02 0.179D+00 + Coeff: 0.173D+00-0.674D+00 0.254D+00 0.279D+00-0.635D-01-0.181D+00 + Coeff: -0.386D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.15D-05 DE= 6.80D-09 OVMax= 1.49D-05 + + Cycle 369 Pass 1 IDiag 3: + E= 89.1509514337122 Delta-E= -0.000000003346 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 369 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+00-0.160D+00-0.196D-01-0.204D-01 0.778D-01-0.993D-01 + Coeff-Com: 0.464D-01-0.647D-02 0.499D-01-0.234D-01-0.150D-01 0.150D+00 + Coeff-Com: 0.195D+00-0.645D+00 0.230D+00 0.310D+00-0.648D-01-0.186D+00 + Coeff-Com: 0.126D+01-0.252D+00 + Coeff: 0.171D+00-0.160D+00-0.196D-01-0.204D-01 0.778D-01-0.993D-01 + Coeff: 0.464D-01-0.647D-02 0.499D-01-0.234D-01-0.150D-01 0.150D+00 + Coeff: 0.195D+00-0.645D+00 0.230D+00 0.310D+00-0.648D-01-0.186D+00 + Coeff: 0.126D+01-0.252D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.82D-08 MaxDP=2.58D-06 DE=-3.35D-09 OVMax= 3.65D-06 + + Cycle 370 Pass 1 IDiag 3: + E= 89.1509514327927 Delta-E= -0.000000000919 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 370 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.11D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.321D+00 0.126D-01-0.558D-01 0.788D-01-0.727D-01 + Coeff-Com: 0.214D-01 0.819D-02 0.876D-01-0.742D-01-0.933D-01 0.182D+00 + Coeff-Com: -0.421D-02-0.317D+00 0.124D+00 0.349D+00-0.502D-01-0.198D+00 + Coeff-Com: 0.849D+00 0.159D+00 + Coeff: 0.316D+00-0.321D+00 0.126D-01-0.558D-01 0.788D-01-0.727D-01 + Coeff: 0.214D-01 0.819D-02 0.876D-01-0.742D-01-0.933D-01 0.182D+00 + Coeff: -0.421D-02-0.317D+00 0.124D+00 0.349D+00-0.502D-01-0.198D+00 + Coeff: 0.849D+00 0.159D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.75D-05 DE=-9.19D-10 OVMax= 1.71D-05 + + Cycle 371 Pass 1 IDiag 3: + E= 89.1509514277941 Delta-E= -0.000000004999 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 371 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.572D+00-0.613D+00 0.385D-01-0.108D-01 0.284D-01-0.158D-01 + Coeff-Com: -0.500D-01 0.276D-01 0.114D+00-0.715D-01 0.173D-01-0.161D-01 + Coeff-Com: -0.627D-01-0.211D+00 0.672D-01 0.495D+00-0.831D-01-0.235D+00 + Coeff-Com: 0.418D+01-0.317D+01 + Coeff: 0.572D+00-0.613D+00 0.385D-01-0.108D-01 0.284D-01-0.158D-01 + Coeff: -0.500D-01 0.276D-01 0.114D+00-0.715D-01 0.173D-01-0.161D-01 + Coeff: -0.627D-01-0.211D+00 0.672D-01 0.495D+00-0.831D-01-0.235D+00 + Coeff: 0.418D+01-0.317D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.19D-07 MaxDP=6.13D-05 DE=-5.00D-09 OVMax= 5.31D-05 + + Cycle 372 Pass 1 IDiag 3: + E= 89.1509514443942 Delta-E= 0.000000016600 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 372 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.12D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.272D+00-0.306D-01 0.936D-02 0.794D-01-0.789D-01 + Coeff-Com: -0.355D-02 0.566D-03 0.953D-02 0.352D-01 0.118D+00-0.296D-01 + Coeff-Com: 0.235D+00-0.692D+00 0.247D+00 0.350D+00-0.716D-01-0.192D+00 + Coeff-Com: -0.411D+00 0.142D+01 + Coeff: 0.278D+00-0.272D+00-0.306D-01 0.936D-02 0.794D-01-0.789D-01 + Coeff: -0.355D-02 0.566D-03 0.953D-02 0.352D-01 0.118D+00-0.296D-01 + Coeff: 0.235D+00-0.692D+00 0.247D+00 0.350D+00-0.716D-01-0.192D+00 + Coeff: -0.411D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.43D-08 MaxDP=3.96D-06 DE= 1.66D-08 OVMax= 6.35D-06 + + Cycle 373 Pass 1 IDiag 3: + E= 89.1509514445170 Delta-E= 0.000000000123 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 373 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.323D+00 0.181D-01-0.612D-01 0.686D-01-0.656D-01 + Coeff-Com: 0.246D-01 0.114D-01 0.987D-01-0.995D-01-0.650D-01 0.115D+00 + Coeff-Com: -0.300D-02-0.288D+00 0.105D+00 0.408D+00-0.456D-01-0.226D+00 + Coeff-Com: -0.249D+00 0.126D+01 + Coeff: 0.316D+00-0.323D+00 0.181D-01-0.612D-01 0.686D-01-0.656D-01 + Coeff: 0.246D-01 0.114D-01 0.987D-01-0.995D-01-0.650D-01 0.115D+00 + Coeff: -0.300D-02-0.288D+00 0.105D+00 0.408D+00-0.456D-01-0.226D+00 + Coeff: -0.249D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=1.80D-05 DE= 1.23D-10 OVMax= 3.53D-05 + + Cycle 374 Pass 1 IDiag 3: + E= 89.1509514426843 Delta-E= -0.000000001833 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 374 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D+00-0.262D+00 0.391D-01-0.718D-01 0.418D-01-0.714D-01 + Coeff-Com: 0.490D-01 0.198D-01 0.143D+00-0.163D+00-0.525D-02-0.961D-01 + Coeff-Com: -0.409D-01-0.118D+00 0.920D-01 0.452D+00-0.139D-01-0.260D+00 + Coeff-Com: 0.246D+01-0.144D+01 + Coeff: 0.250D+00-0.262D+00 0.391D-01-0.718D-01 0.418D-01-0.714D-01 + Coeff: 0.490D-01 0.198D-01 0.143D+00-0.163D+00-0.525D-02-0.961D-01 + Coeff: -0.409D-01-0.118D+00 0.920D-01 0.452D+00-0.139D-01-0.260D+00 + Coeff: 0.246D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=2.89D-05 DE=-1.83D-09 OVMax= 2.73D-05 + + Cycle 375 Pass 1 IDiag 3: + E= 89.1509514499585 Delta-E= 0.000000007274 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 375 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D+00-0.223D+00-0.138D-01-0.397D-01 0.838D-01-0.106D+00 + Coeff-Com: 0.513D-01-0.332D-02 0.149D+00-0.110D+00-0.333D+00 0.439D+00 + Coeff-Com: 0.308D+00-0.723D+00 0.241D+00 0.345D+00-0.102D+00-0.204D+00 + Coeff-Com: -0.904D+00 0.191D+01 + Coeff: 0.230D+00-0.223D+00-0.138D-01-0.397D-01 0.838D-01-0.106D+00 + Coeff: 0.513D-01-0.332D-02 0.149D+00-0.110D+00-0.333D+00 0.439D+00 + Coeff: 0.308D+00-0.723D+00 0.241D+00 0.345D+00-0.102D+00-0.204D+00 + Coeff: -0.904D+00 0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.81D-08 MaxDP=4.10D-06 DE= 7.27D-09 OVMax= 6.42D-06 + + Cycle 376 Pass 1 IDiag 3: + E= 89.1509514516029 Delta-E= 0.000000001644 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 376 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.08D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.240D+00 0.198D-02-0.556D-01 0.815D-01-0.762D-01 + Coeff-Com: 0.344D-01 0.324D-02 0.249D-01-0.485D-01 0.102D+00 0.490D-01 + Coeff-Com: -0.622D-01-0.322D+00 0.118D+00 0.390D+00-0.235D-01-0.232D+00 + Coeff-Com: -0.325D+00 0.133D+01 + Coeff: 0.247D+00-0.240D+00 0.198D-02-0.556D-01 0.815D-01-0.762D-01 + Coeff: 0.344D-01 0.324D-02 0.249D-01-0.485D-01 0.102D+00 0.490D-01 + Coeff: -0.622D-01-0.322D+00 0.118D+00 0.390D+00-0.235D-01-0.232D+00 + Coeff: -0.325D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=1.10D-05 DE= 1.64D-09 OVMax= 2.25D-05 + + Cycle 377 Pass 1 IDiag 3: + E= 89.1509514478266 Delta-E= -0.000000003776 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 377 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.04D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.861D-01-0.124D-01-0.290D-01 0.505D-01-0.527D-01 + Coeff-Com: 0.315D-01 0.209D-03-0.362D-01 0.316D-02 0.273D+00-0.152D+00 + Coeff-Com: -0.448D-01-0.345D+00 0.148D+00 0.412D+00-0.308D-01-0.241D+00 + Coeff-Com: 0.293D+01-0.192D+01 + Coeff: 0.102D+00-0.861D-01-0.124D-01-0.290D-01 0.505D-01-0.527D-01 + Coeff: 0.315D-01 0.209D-03-0.362D-01 0.316D-02 0.273D+00-0.152D+00 + Coeff: -0.448D-01-0.345D+00 0.148D+00 0.412D+00-0.308D-01-0.241D+00 + Coeff: 0.293D+01-0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.86D-07 MaxDP=2.70D-05 DE=-3.78D-09 OVMax= 3.46D-05 + + Cycle 378 Pass 1 IDiag 3: + E= 89.1509514558629 Delta-E= 0.000000008036 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 378 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.04D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D+00-0.690D+00 0.768D-02-0.358D-02 0.474D-01-0.239D-01 + Coeff-Com: -0.405D-01 0.185D-01 0.906D-01-0.418D-01-0.488D-01-0.477D-01 + Coeff-Com: 0.311D+00-0.565D+00 0.155D+00 0.476D+00-0.736D-01-0.244D+00 + Coeff-Com: -0.949D+00 0.196D+01 + Coeff: 0.661D+00-0.690D+00 0.768D-02-0.358D-02 0.474D-01-0.239D-01 + Coeff: -0.405D-01 0.185D-01 0.906D-01-0.418D-01-0.488D-01-0.477D-01 + Coeff: 0.311D+00-0.565D+00 0.155D+00 0.476D+00-0.736D-01-0.244D+00 + Coeff: -0.949D+00 0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=1.83D-05 DE= 8.04D-09 OVMax= 1.62D-05 + + Cycle 379 Pass 1 IDiag 3: + E= 89.1509514603940 Delta-E= 0.000000004531 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 379 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.07D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01 0.513D-01-0.237D-01-0.467D-01 0.838D-01-0.121D+00 + Coeff-Com: 0.909D-01-0.144D-01 0.435D-01-0.634D-01 0.238D-01 0.240D+00 + Coeff-Com: -0.931D-01-0.393D+00 0.203D+00 0.279D+00-0.441D-01-0.201D+00 + Coeff-Com: -0.938D+00 0.195D+01 + Coeff: -0.230D-01 0.513D-01-0.237D-01-0.467D-01 0.838D-01-0.121D+00 + Coeff: 0.909D-01-0.144D-01 0.435D-01-0.634D-01 0.238D-01 0.240D+00 + Coeff: -0.931D-01-0.393D+00 0.203D+00 0.279D+00-0.441D-01-0.201D+00 + Coeff: -0.938D+00 0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=6.37D-06 DE= 4.53D-09 OVMax= 1.24D-05 + + Cycle 380 Pass 1 IDiag 3: + E= 89.1509514596855 Delta-E= -0.000000000708 Rises=F Damp=F + DIIS: error= 4.03D-06 at cycle 380 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.03D-06 + ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 3.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D+00-0.234D+00-0.868D-02-0.415D-01 0.802D-01-0.896D-01 + Coeff-Com: 0.431D-01-0.142D-02 0.660D-01-0.638D-01-0.306D-01 0.179D+00 + Coeff-Com: 0.385D-01-0.443D+00 0.173D+00 0.352D+00-0.512D-01-0.220D+00 + Coeff-Com: 0.962D+00 0.484D-01 + Coeff: 0.241D+00-0.234D+00-0.868D-02-0.415D-01 0.802D-01-0.896D-01 + Coeff: 0.431D-01-0.142D-02 0.660D-01-0.638D-01-0.306D-01 0.179D+00 + Coeff: 0.385D-01-0.443D+00 0.173D+00 0.352D+00-0.512D-01-0.220D+00 + Coeff: 0.962D+00 0.484D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=9.50D-06 DE=-7.08D-10 OVMax= 1.24D-05 + + Cycle 381 Pass 1 IDiag 3: + E= 89.1509514566742 Delta-E= -0.000000003011 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 381 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.03D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.875D+00-0.921D+00 0.287D-01-0.113D-01 0.588D-01-0.317D-01 + Coeff-Com: -0.418D-01 0.220D-01 0.946D-01-0.535D-01-0.208D+00 0.306D-01 + Coeff-Com: 0.248D+00-0.382D+00 0.560D-01 0.524D+00-0.771D-01-0.222D+00 + Coeff-Com: 0.524D+01-0.423D+01 + Coeff: 0.875D+00-0.921D+00 0.287D-01-0.113D-01 0.588D-01-0.317D-01 + Coeff: -0.418D-01 0.220D-01 0.946D-01-0.535D-01-0.208D+00 0.306D-01 + Coeff: 0.248D+00-0.382D+00 0.560D-01 0.524D+00-0.771D-01-0.222D+00 + Coeff: 0.524D+01-0.423D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=4.89D-05 DE=-3.01D-09 OVMax= 4.31D-05 + + Cycle 382 Pass 1 IDiag 3: + E= 89.1509514698937 Delta-E= 0.000000013220 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 382 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D+00-0.471D+00-0.247D-01 0.182D-01 0.100D+00-0.103D+00 + Coeff-Com: 0.156D-02-0.125D-02-0.124D-01 0.467D-01 0.127D+00 0.842D-01 + Coeff-Com: 0.215D+00-0.785D+00 0.279D+00 0.304D+00-0.747D-01-0.177D+00 + Coeff-Com: -0.488D+00 0.150D+01 + Coeff: 0.465D+00-0.471D+00-0.247D-01 0.182D-01 0.100D+00-0.103D+00 + Coeff: 0.156D-02-0.125D-02-0.124D-01 0.467D-01 0.127D+00 0.842D-01 + Coeff: 0.215D+00-0.785D+00 0.279D+00 0.304D+00-0.747D-01-0.177D+00 + Coeff: -0.488D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.17D-08 MaxDP=5.70D-06 DE= 1.32D-08 OVMax= 7.82D-06 + + Cycle 383 Pass 1 IDiag 3: + E= 89.1509514704476 Delta-E= 0.000000000554 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 383 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+00-0.243D+00 0.154D-01-0.704D-01 0.766D-01-0.699D-01 + Coeff-Com: 0.263D-01 0.148D-01 0.100D+00-0.112D+00-0.820D-01 0.116D+00 + Coeff-Com: -0.436D-01-0.213D+00 0.527D-01 0.455D+00-0.394D-01-0.236D+00 + Coeff-Com: -0.340D+00 0.135D+01 + Coeff: 0.242D+00-0.243D+00 0.154D-01-0.704D-01 0.766D-01-0.699D-01 + Coeff: 0.263D-01 0.148D-01 0.100D+00-0.112D+00-0.820D-01 0.116D+00 + Coeff: -0.436D-01-0.213D+00 0.527D-01 0.455D+00-0.394D-01-0.236D+00 + Coeff: -0.340D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.80D-05 DE= 5.54D-10 OVMax= 3.53D-05 + + Cycle 384 Pass 1 IDiag 3: + E= 89.1509514696163 Delta-E= -0.000000000831 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 384 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-01-0.864D-01 0.237D-01-0.775D-01 0.585D-01-0.976D-01 + Coeff-Com: 0.681D-01 0.187D-01 0.150D+00-0.180D+00-0.830D-01-0.736D-01 + Coeff-Com: -0.806D-01 0.175D-01 0.994D-02 0.500D+00-0.314D-02-0.269D+00 + Coeff-Com: 0.242D+01-0.140D+01 + Coeff: 0.905D-01-0.864D-01 0.237D-01-0.775D-01 0.585D-01-0.976D-01 + Coeff: 0.681D-01 0.187D-01 0.150D+00-0.180D+00-0.830D-01-0.736D-01 + Coeff: -0.806D-01 0.175D-01 0.994D-02 0.500D+00-0.314D-02-0.269D+00 + Coeff: 0.242D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.22D-07 MaxDP=2.29D-05 DE=-8.31D-10 OVMax= 2.83D-05 + + Cycle 385 Pass 1 IDiag 3: + E= 89.1509514750405 Delta-E= 0.000000005424 Rises=F Damp=F + DIIS: error= 3.91D-06 at cycle 385 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.90D-06 + ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D+00-0.268D+00 0.124D-02-0.713D-01 0.102D+00-0.110D+00 + Coeff-Com: 0.453D-01 0.811D-02 0.180D+00-0.159D+00-0.403D+00 0.494D+00 + Coeff-Com: 0.306D+00-0.661D+00 0.266D+00 0.265D+00-0.670D-01-0.211D+00 + Coeff-Com: -0.845D+00 0.186D+01 + Coeff: 0.270D+00-0.268D+00 0.124D-02-0.713D-01 0.102D+00-0.110D+00 + Coeff: 0.453D-01 0.811D-02 0.180D+00-0.159D+00-0.403D+00 0.494D+00 + Coeff: 0.306D+00-0.661D+00 0.266D+00 0.265D+00-0.670D-01-0.211D+00 + Coeff: -0.845D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.27D-08 MaxDP=3.12D-06 DE= 5.42D-09 OVMax= 3.20D-06 + + Cycle 386 Pass 1 IDiag 3: + E= 89.1509514758336 Delta-E= 0.000000000793 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 386 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.91D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.240D+00-0.251D-02-0.567D-01 0.931D-01-0.809D-01 + Coeff-Com: 0.265D-01 0.452D-02 0.531D-01-0.644D-01 0.157D-03 0.190D+00 + Coeff-Com: 0.248D-01-0.457D+00 0.146D+00 0.373D+00-0.412D-01-0.223D+00 + Coeff-Com: 0.218D+00 0.791D+00 + Coeff: 0.247D+00-0.240D+00-0.251D-02-0.567D-01 0.931D-01-0.809D-01 + Coeff: 0.265D-01 0.452D-02 0.531D-01-0.644D-01 0.157D-03 0.190D+00 + Coeff: 0.248D-01-0.457D+00 0.146D+00 0.373D+00-0.412D-01-0.223D+00 + Coeff: 0.218D+00 0.791D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=1.59D-05 DE= 7.93D-10 OVMax= 1.96D-05 + + Cycle 387 Pass 1 IDiag 3: + E= 89.1509514714280 Delta-E= -0.000000004406 Rises=F Damp=F + DIIS: error= 3.91D-06 at cycle 387 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.91D-06 + ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.809D-01-0.653D-01-0.187D-01-0.118D-01 0.737D-01-0.913D-01 + Coeff-Com: 0.310D-01 0.194D-02-0.254D-01-0.143D-02 0.279D+00-0.188D-01 + Coeff-Com: -0.861D-01-0.441D+00 0.144D+00 0.407D+00-0.322D-01-0.233D+00 + Coeff-Com: 0.330D+01-0.229D+01 + Coeff: 0.809D-01-0.653D-01-0.187D-01-0.118D-01 0.737D-01-0.913D-01 + Coeff: 0.310D-01 0.194D-02-0.254D-01-0.143D-02 0.279D+00-0.188D-01 + Coeff: -0.861D-01-0.441D+00 0.144D+00 0.407D+00-0.322D-01-0.233D+00 + Coeff: 0.330D+01-0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.34D-07 MaxDP=3.85D-05 DE=-4.41D-09 OVMax= 4.40D-05 + + Cycle 388 Pass 1 IDiag 3: + E= 89.1509514817817 Delta-E= 0.000000010354 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 388 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.621D+00-0.654D+00 0.198D-01-0.425D-02 0.625D-01-0.450D-01 + Coeff-Com: -0.551D-01 0.348D-01 0.110D+00-0.772D-01-0.415D-01 0.111D+00 + Coeff-Com: 0.820D-01-0.460D+00 0.116D+00 0.475D+00-0.562D-01-0.249D+00 + Coeff-Com: -0.665D+00 0.168D+01 + Coeff: 0.621D+00-0.654D+00 0.198D-01-0.425D-02 0.625D-01-0.450D-01 + Coeff: -0.551D-01 0.348D-01 0.110D+00-0.772D-01-0.415D-01 0.111D+00 + Coeff: 0.820D-01-0.460D+00 0.116D+00 0.475D+00-0.562D-01-0.249D+00 + Coeff: -0.665D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-07 MaxDP=2.08D-05 DE= 1.04D-08 OVMax= 1.87D-05 + + Cycle 389 Pass 1 IDiag 3: + E= 89.1509514861200 Delta-E= 0.000000004338 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 389 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00-0.125D+00-0.207D-01-0.589D-01 0.109D+00-0.112D+00 + Coeff-Com: 0.568D-01-0.340D-02 0.520D-01-0.647D-01-0.578D-01 0.240D+00 + Coeff-Com: 0.177D+00-0.617D+00 0.224D+00 0.302D+00-0.394D-01-0.218D+00 + Coeff-Com: -0.641D+00 0.165D+01 + Coeff: 0.146D+00-0.125D+00-0.207D-01-0.589D-01 0.109D+00-0.112D+00 + Coeff: 0.568D-01-0.340D-02 0.520D-01-0.647D-01-0.578D-01 0.240D+00 + Coeff: 0.177D+00-0.617D+00 0.224D+00 0.302D+00-0.394D-01-0.218D+00 + Coeff: -0.641D+00 0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=7.20D-06 DE= 4.34D-09 OVMax= 1.47D-05 + + Cycle 390 Pass 1 IDiag 3: + E= 89.1509514849431 Delta-E= -0.000000001177 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 390 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.83D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D+00-0.264D+00-0.866D-02-0.481D-01 0.966D-01-0.913D-01 + Coeff-Com: 0.269D-01 0.676D-02 0.664D-01-0.694D-01-0.480D-01 0.202D+00 + Coeff-Com: 0.142D+00-0.563D+00 0.188D+00 0.353D+00-0.421D-01-0.229D+00 + Coeff-Com: 0.109D+01-0.817D-01 + Coeff: 0.271D+00-0.264D+00-0.866D-02-0.481D-01 0.966D-01-0.913D-01 + Coeff: 0.269D-01 0.676D-02 0.664D-01-0.694D-01-0.480D-01 0.202D+00 + Coeff: 0.142D+00-0.563D+00 0.188D+00 0.353D+00-0.421D-01-0.229D+00 + Coeff: 0.109D+01-0.817D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.38D-08 MaxDP=6.28D-06 DE=-1.18D-09 OVMax= 6.57D-06 + + Cycle 391 Pass 1 IDiag 1: + E= 89.1509514832478 Delta-E= -0.000000001695 Rises=F Damp=F + DIIS: error= 3.86D-06 at cycle 391 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.83D-06 + ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.452D+00-0.460D+00 0.912D-02-0.547D-01 0.105D+00-0.845D-01 + Coeff-Com: 0.491D-02 0.105D-01 0.826D-01-0.735D-01-0.123D+00 0.332D+00 + Coeff-Com: -0.101D+00-0.327D+00 0.916D-01 0.402D+00-0.558D-01-0.219D+00 + Coeff-Com: 0.252D+01-0.151D+01 + Coeff: 0.452D+00-0.460D+00 0.912D-02-0.547D-01 0.105D+00-0.845D-01 + Coeff: 0.491D-02 0.105D-01 0.826D-01-0.735D-01-0.123D+00 0.332D+00 + Coeff: -0.101D+00-0.327D+00 0.916D-01 0.402D+00-0.558D-01-0.219D+00 + Coeff: 0.252D+01-0.151D+01 + RMSDP=6.75D-08 MaxDP=4.52D-06 DE=-1.70D-09 OVMax= 6.57D-06 + + Cycle 392 Pass 1 IDiag 3: + E= 89.1509514835589 Delta-E= 0.000000000311 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 392 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.311D+00 0.242D-02-0.636D-01 0.994D-01-0.814D-01 + Coeff-Com: 0.228D-01 0.642D-02 0.667D-01-0.782D-01-0.533D-01 0.204D+00 + Coeff-Com: 0.605D-01-0.454D+00 0.149D+00 0.371D+00-0.316D-01-0.231D+00 + Coeff-Com: 0.628D+00 0.381D+00 + Coeff: 0.313D+00-0.311D+00 0.242D-02-0.636D-01 0.994D-01-0.814D-01 + Coeff: 0.228D-01 0.642D-02 0.667D-01-0.782D-01-0.533D-01 0.204D+00 + Coeff: 0.605D-01-0.454D+00 0.149D+00 0.371D+00-0.316D-01-0.231D+00 + Coeff: 0.628D+00 0.381D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=1.66D-05 DE= 3.11D-10 OVMax= 1.68D-05 + + Cycle 393 Pass 1 IDiag 3: + E= 89.1509514790059 Delta-E= -0.000000004553 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 393 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.81D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D+00-0.205D+00-0.309D-01 0.293D-02 0.958D-01-0.119D+00 + Coeff-Com: 0.326D-01-0.261D-03 0.324D-01-0.137D-01 0.280D-02 0.276D-01 + Coeff-Com: 0.377D+00-0.809D+00 0.285D+00 0.349D+00-0.492D-01-0.198D+00 + Coeff-Com: 0.458D+01-0.358D+01 + Coeff: 0.215D+00-0.205D+00-0.309D-01 0.293D-02 0.958D-01-0.119D+00 + Coeff: 0.326D-01-0.261D-03 0.324D-01-0.137D-01 0.280D-02 0.276D-01 + Coeff: 0.377D+00-0.809D+00 0.285D+00 0.349D+00-0.492D-01-0.198D+00 + Coeff: 0.458D+01-0.358D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=5.71D-05 DE=-4.55D-09 OVMax= 6.18D-05 + + Cycle 394 Pass 1 IDiag 3: + E= 89.1509514946702 Delta-E= 0.000000015664 Rises=F Damp=F + DIIS: error= 3.78D-06 at cycle 394 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.78D-06 + ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D+00-0.531D+00 0.119D-01-0.459D-02 0.708D-01-0.661D-01 + Coeff-Com: -0.286D-01 0.234D-01 0.943D-01-0.551D-01-0.680D-01 0.105D+00 + Coeff-Com: 0.737D-01-0.428D+00 0.122D+00 0.457D+00-0.624D-01-0.230D+00 + Coeff-Com: -0.327D+00 0.134D+01 + Coeff: 0.507D+00-0.531D+00 0.119D-01-0.459D-02 0.708D-01-0.661D-01 + Coeff: -0.286D-01 0.234D-01 0.943D-01-0.551D-01-0.680D-01 0.105D+00 + Coeff: 0.737D-01-0.428D+00 0.122D+00 0.457D+00-0.624D-01-0.230D+00 + Coeff: -0.327D+00 0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=9.89D-06 DE= 1.57D-08 OVMax= 9.64D-06 + + Cycle 395 Pass 1 IDiag 3: + E= 89.1509514965246 Delta-E= 0.000000001854 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 395 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D+00-0.195D+00-0.820D-02-0.545D-01 0.101D+00-0.987D-01 + Coeff-Com: 0.395D-01 0.349D-02 0.559D-01-0.717D-01-0.439D-01 0.227D+00 + Coeff-Com: 0.822D-01-0.508D+00 0.166D+00 0.356D+00-0.229D-01-0.244D+00 + Coeff-Com: -0.211D+00 0.122D+01 + Coeff: 0.205D+00-0.195D+00-0.820D-02-0.545D-01 0.101D+00-0.987D-01 + Coeff: 0.395D-01 0.349D-02 0.559D-01-0.717D-01-0.439D-01 0.227D+00 + Coeff: 0.822D-01-0.508D+00 0.166D+00 0.356D+00-0.229D-01-0.244D+00 + Coeff: -0.211D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.27D-05 DE= 1.85D-09 OVMax= 2.48D-05 + + Cycle 396 Pass 1 IDiag 3: + E= 89.1509514949821 Delta-E= -0.000000001543 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 396 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.159D+00-0.289D-01-0.244D-01 0.764D-01-0.132D+00 + Coeff-Com: 0.745D-01 0.709D-02 0.949D-01-0.115D+00-0.451D-01 0.285D-01 + Coeff-Com: 0.216D+00-0.501D+00 0.213D+00 0.361D+00 0.404D-02-0.271D+00 + Coeff-Com: 0.298D+01-0.197D+01 + Coeff: -0.131D+00 0.159D+00-0.289D-01-0.244D-01 0.764D-01-0.132D+00 + Coeff: 0.745D-01 0.709D-02 0.949D-01-0.115D+00-0.451D-01 0.285D-01 + Coeff: 0.216D+00-0.501D+00 0.213D+00 0.361D+00 0.404D-02-0.271D+00 + Coeff: 0.298D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=2.91D-05 DE=-1.54D-09 OVMax= 3.21D-05 + + Cycle 397 Pass 1 IDiag 3: + E= 89.1509515015814 Delta-E= 0.000000006599 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 397 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.544D+00 0.125D-01-0.361D-01 0.976D-01-0.615D-01 + Coeff-Com: -0.419D-01 0.251D-01 0.133D+00-0.939D-01-0.269D+00 0.486D+00 + Coeff-Com: 0.120D+00-0.619D+00 0.157D+00 0.438D+00-0.803D-01-0.260D+00 + Coeff-Com: -0.921D+00 0.193D+01 + Coeff: 0.522D+00-0.544D+00 0.125D-01-0.361D-01 0.976D-01-0.615D-01 + Coeff: -0.419D-01 0.251D-01 0.133D+00-0.939D-01-0.269D+00 0.486D+00 + Coeff: 0.120D+00-0.619D+00 0.157D+00 0.438D+00-0.803D-01-0.260D+00 + Coeff: -0.921D+00 0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.81D-05 DE= 6.60D-09 OVMax= 1.57D-05 + + Cycle 398 Pass 1 IDiag 3: + E= 89.1509515058851 Delta-E= 0.000000004304 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 398 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00-0.183D+00-0.168D-01-0.560D-01 0.113D+00-0.109D+00 + Coeff-Com: 0.512D-01-0.447D-02 0.208D-01-0.414D-01-0.584D-02 0.268D+00 + Coeff-Com: -0.379D-01-0.427D+00 0.149D+00 0.333D+00-0.229D-01-0.242D+00 + Coeff-Com: -0.104D+00 0.111D+01 + Coeff: 0.201D+00-0.183D+00-0.168D-01-0.560D-01 0.113D+00-0.109D+00 + Coeff: 0.512D-01-0.447D-02 0.208D-01-0.414D-01-0.584D-02 0.268D+00 + Coeff: -0.379D-01-0.427D+00 0.149D+00 0.333D+00-0.229D-01-0.242D+00 + Coeff: -0.104D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.24D-05 DE= 4.30D-09 OVMax= 1.75D-05 + + Cycle 399 Pass 1 IDiag 3: + E= 89.1509515030111 Delta-E= -0.000000002874 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 399 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.155D+00-0.212D-01-0.493D-01 0.112D+00-0.113D+00 + Coeff-Com: 0.540D-01-0.672D-02 0.132D-01-0.323D-01 0.141D-01 0.266D+00 + Coeff-Com: -0.366D-01-0.447D+00 0.152D+00 0.334D+00-0.260D-01-0.244D+00 + Coeff-Com: 0.129D+01-0.284D+00 + Coeff: 0.175D+00-0.155D+00-0.212D-01-0.493D-01 0.112D+00-0.113D+00 + Coeff: 0.540D-01-0.672D-02 0.132D-01-0.323D-01 0.141D-01 0.266D+00 + Coeff: -0.366D-01-0.447D+00 0.152D+00 0.334D+00-0.260D-01-0.244D+00 + Coeff: 0.129D+01-0.284D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.65D-08 MaxDP=1.82D-06 DE=-2.87D-09 OVMax= 3.53D-06 + + Cycle 400 Pass 1 IDiag 3: + E= 89.1509515035023 Delta-E= 0.000000000491 Rises=F Damp=F + DIIS: error= 3.71D-06 at cycle 400 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.70D-06 + ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D+00-0.423D+00 0.120D-01-0.651D-01 0.951D-01-0.693D-01 + Coeff-Com: 0.851D-02 0.145D-01 0.775D-01-0.951D-01-0.867D-01 0.178D+00 + Coeff-Com: 0.141D+00-0.512D+00 0.138D+00 0.443D+00-0.355D-01-0.248D+00 + Coeff-Com: -0.620D+00 0.163D+01 + Coeff: 0.416D+00-0.423D+00 0.120D-01-0.651D-01 0.951D-01-0.693D-01 + Coeff: 0.851D-02 0.145D-01 0.775D-01-0.951D-01-0.867D-01 0.178D+00 + Coeff: 0.141D+00-0.512D+00 0.138D+00 0.443D+00-0.355D-01-0.248D+00 + Coeff: -0.620D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.01D-05 DE= 4.91D-10 OVMax= 1.93D-05 + + Cycle 401 Pass 1 IDiag 3: + E= 89.1509515011157 Delta-E= -0.000000002387 Rises=F Damp=F + DIIS: error= 3.68D-06 at cycle 401 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.68D-06 + ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.701D+00-0.741D+00 0.498D-01-0.619D-01 0.658D-01-0.227D-01 + Coeff-Com: -0.569D-01 0.455D-01 0.161D+00-0.153D+00-0.202D+00 0.462D-01 + Coeff-Com: 0.190D+00-0.409D+00 0.154D+00 0.523D+00-0.391D-01-0.262D+00 + Coeff-Com: 0.372D+01-0.271D+01 + Coeff: 0.701D+00-0.741D+00 0.498D-01-0.619D-01 0.658D-01-0.227D-01 + Coeff: -0.569D-01 0.455D-01 0.161D+00-0.153D+00-0.202D+00 0.462D-01 + Coeff: 0.190D+00-0.409D+00 0.154D+00 0.523D+00-0.391D-01-0.262D+00 + Coeff: 0.372D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=3.51D-05 DE=-2.39D-09 OVMax= 3.73D-05 + + Cycle 402 Pass 1 IDiag 3: + E= 89.1509515098342 Delta-E= 0.000000008718 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 402 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00-0.416D+00-0.277D-01 0.680D-02 0.101D+00-0.104D+00 + Coeff-Com: 0.116D-01 0.245D-02 0.619D-02 0.505D-02 0.120D+00 0.103D+00 + Coeff-Com: 0.289D+00-0.867D+00 0.245D+00 0.406D+00-0.633D-01-0.241D+00 + Coeff-Com: -0.685D+00 0.169D+01 + Coeff: 0.414D+00-0.416D+00-0.277D-01 0.680D-02 0.101D+00-0.104D+00 + Coeff: 0.116D-01 0.245D-02 0.619D-02 0.505D-02 0.120D+00 0.103D+00 + Coeff: 0.289D+00-0.867D+00 0.245D+00 0.406D+00-0.633D-01-0.241D+00 + Coeff: -0.685D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=7.45D-06 DE= 8.72D-09 OVMax= 1.34D-05 + + Cycle 403 Pass 1 IDiag 3: + E= 89.1509515119960 Delta-E= 0.000000002162 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 403 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D+00-0.462D+00 0.264D-01-0.851D-01 0.960D-01-0.624D-01 + Coeff-Com: -0.368D-03 0.272D-01 0.101D+00-0.120D+00-0.809D-01 0.245D+00 + Coeff-Com: -0.171D+00-0.181D+00 0.465D-01 0.447D+00-0.252D-01-0.263D+00 + Coeff-Com: -0.742D+00 0.175D+01 + Coeff: 0.451D+00-0.462D+00 0.264D-01-0.851D-01 0.960D-01-0.624D-01 + Coeff: -0.368D-03 0.272D-01 0.101D+00-0.120D+00-0.809D-01 0.245D+00 + Coeff: -0.171D+00-0.181D+00 0.465D-01 0.447D+00-0.252D-01-0.263D+00 + Coeff: -0.742D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=8.94D-06 DE= 2.16D-09 OVMax= 1.69D-05 + + Cycle 404 Pass 1 IDiag 3: + E= 89.1509515125863 Delta-E= 0.000000000590 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 404 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D+00-0.459D+00 0.156D-01-0.641D-01 0.957D-01-0.688D-01 + Coeff-Com: -0.192D-03 0.233D-01 0.710D-01-0.875D-01 0.487D-02 0.183D+00 + Coeff-Com: -0.759D-01-0.339D+00 0.886D-01 0.449D+00-0.316D-01-0.267D+00 + Coeff-Com: 0.141D+01-0.402D+00 + Coeff: 0.449D+00-0.459D+00 0.156D-01-0.641D-01 0.957D-01-0.688D-01 + Coeff: -0.192D-03 0.233D-01 0.710D-01-0.875D-01 0.487D-02 0.183D+00 + Coeff: -0.759D-01-0.339D+00 0.886D-01 0.449D+00-0.316D-01-0.267D+00 + Coeff: 0.141D+01-0.402D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.88D-08 MaxDP=5.63D-06 DE= 5.90D-10 OVMax= 5.29D-06 + + Cycle 405 Pass 1 IDiag 3: + E= 89.1509515110147 Delta-E= -0.000000001572 Rises=F Damp=F + DIIS: error= 3.65D-06 at cycle 405 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.63D-06 + ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D+00-0.354D+00-0.160D-01-0.456D-01 0.119D+00-0.104D+00 + Coeff-Com: 0.274D-01-0.180D-02 0.547D-01-0.472D-01-0.130D+00 0.356D+00 + Coeff-Com: 0.124D+00-0.613D+00 0.175D+00 0.358D+00-0.558D-01-0.216D+00 + Coeff-Com: 0.162D+01-0.610D+00 + Coeff: 0.360D+00-0.354D+00-0.160D-01-0.456D-01 0.119D+00-0.104D+00 + Coeff: 0.274D-01-0.180D-02 0.547D-01-0.472D-01-0.130D+00 0.356D+00 + Coeff: 0.124D+00-0.613D+00 0.175D+00 0.358D+00-0.558D-01-0.216D+00 + Coeff: 0.162D+01-0.610D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=1.19D-05 DE=-1.57D-09 OVMax= 1.90D-05 + + Cycle 406 Pass 1 IDiag 3: + E= 89.1509515094385 Delta-E= -0.000000001576 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 406 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D+00-0.340D+00-0.190D-01-0.451D-01 0.116D+00-0.105D+00 + Coeff-Com: 0.322D-01-0.875D-03 0.642D-01-0.701D-01-0.140D+00 0.320D+00 + Coeff-Com: 0.272D+00-0.722D+00 0.203D+00 0.371D+00-0.366D-01-0.258D+00 + Coeff-Com: 0.221D+01-0.120D+01 + Coeff: 0.348D+00-0.340D+00-0.190D-01-0.451D-01 0.116D+00-0.105D+00 + Coeff: 0.322D-01-0.875D-03 0.642D-01-0.701D-01-0.140D+00 0.320D+00 + Coeff: 0.272D+00-0.722D+00 0.203D+00 0.371D+00-0.366D-01-0.258D+00 + Coeff: 0.221D+01-0.120D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-07 MaxDP=1.58D-05 DE=-1.58D-09 OVMax= 2.08D-05 + + Cycle 407 Pass 1 IDiag 3: + E= 89.1509515092685 Delta-E= -0.000000000170 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 407 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.64D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D+00-0.285D+00 0.397D-02-0.691D-01 0.985D-01-0.852D-01 + Coeff-Com: 0.325D-01 0.769D-02 0.695D-01-0.946D-01-0.619D-01 0.213D+00 + Coeff-Com: 0.485D-01-0.420D+00 0.124D+00 0.379D+00-0.221D-01-0.236D+00 + Coeff-Com: 0.962D+00 0.458D-01 + Coeff: 0.289D+00-0.285D+00 0.397D-02-0.691D-01 0.985D-01-0.852D-01 + Coeff: 0.325D-01 0.769D-02 0.695D-01-0.946D-01-0.619D-01 0.213D+00 + Coeff: 0.485D-01-0.420D+00 0.124D+00 0.379D+00-0.221D-01-0.236D+00 + Coeff: 0.962D+00 0.458D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.05D-05 DE=-1.70D-10 OVMax= 3.29D-05 + + Cycle 408 Pass 1 IDiag 3: + E= 89.1509515055104 Delta-E= -0.000000003758 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 408 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+00-0.495D+00-0.409D-02-0.543D-01 0.121D+00-0.758D-01 + Coeff-Com: -0.116D-01 0.224D-01 0.101D-01-0.369D-01 0.121D-01 0.267D+00 + Coeff-Com: -0.481D-01-0.435D+00 0.984D-01 0.414D+00-0.202D-01-0.266D+00 + Coeff-Com: 0.213D+01-0.112D+01 + Coeff: 0.493D+00-0.495D+00-0.409D-02-0.543D-01 0.121D+00-0.758D-01 + Coeff: -0.116D-01 0.224D-01 0.101D-01-0.369D-01 0.121D-01 0.267D+00 + Coeff: -0.481D-01-0.435D+00 0.984D-01 0.414D+00-0.202D-01-0.266D+00 + Coeff: 0.213D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.38D-07 MaxDP=2.88D-05 DE=-3.76D-09 OVMax= 4.90D-05 + + Cycle 409 Pass 1 IDiag 3: + E= 89.1509515091102 Delta-E= 0.000000003600 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 409 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.66D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D+00-0.387D+00-0.337D-02-0.655D-01 0.120D+00-0.113D+00 + Coeff-Com: 0.385D-01 0.136D-01 0.768D-01-0.994D-01-0.144D+00 0.261D+00 + Coeff-Com: 0.146D+00-0.505D+00 0.124D+00 0.413D+00-0.168D-01-0.259D+00 + Coeff-Com: -0.247D+00 0.126D+01 + Coeff: 0.392D+00-0.387D+00-0.337D-02-0.655D-01 0.120D+00-0.113D+00 + Coeff: 0.385D-01 0.136D-01 0.768D-01-0.994D-01-0.144D+00 0.261D+00 + Coeff: 0.146D+00-0.505D+00 0.124D+00 0.413D+00-0.168D-01-0.259D+00 + Coeff: -0.247D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=7.95D-06 DE= 3.60D-09 OVMax= 1.07D-05 + + Cycle 410 Pass 1 IDiag 3: + E= 89.1509515066527 Delta-E= -0.000000002457 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 410 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.69D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D+00-0.363D+00-0.495D-02-0.566D-01 0.115D+00-0.130D+00 + Coeff-Com: 0.538D-01 0.136D-01 0.888D-01-0.108D+00-0.195D+00 0.218D+00 + Coeff-Com: 0.218D+00-0.476D+00 0.918D-01 0.416D+00-0.103D-01-0.249D+00 + Coeff-Com: 0.231D+01-0.130D+01 + Coeff: 0.368D+00-0.363D+00-0.495D-02-0.566D-01 0.115D+00-0.130D+00 + Coeff: 0.538D-01 0.136D-01 0.888D-01-0.108D+00-0.195D+00 0.218D+00 + Coeff: 0.218D+00-0.476D+00 0.918D-01 0.416D+00-0.103D-01-0.249D+00 + Coeff: 0.231D+01-0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.63D-08 MaxDP=5.96D-06 DE=-2.46D-09 OVMax= 9.29D-06 + + Cycle 411 Pass 1 IDiag 3: + E= 89.1509515083553 Delta-E= 0.000000001703 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 411 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.69D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D+00-0.512D+00 0.222D-01-0.383D-01 0.433D-01-0.859D-02 + Coeff-Com: -0.245D-01 0.134D-01 0.934D-01-0.928D-01-0.191D+00-0.361D-01 + Coeff-Com: 0.537D+00-0.634D+00 0.197D+00 0.392D+00-0.771D-02-0.253D+00 + Coeff-Com: -0.516D+01 0.617D+01 + Coeff: 0.489D+00-0.512D+00 0.222D-01-0.383D-01 0.433D-01-0.859D-02 + Coeff: -0.245D-01 0.134D-01 0.934D-01-0.928D-01-0.191D+00-0.361D-01 + Coeff: 0.537D+00-0.634D+00 0.197D+00 0.392D+00-0.771D-02-0.253D+00 + Coeff: -0.516D+01 0.617D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=3.06D-05 DE= 1.70D-09 OVMax= 3.89D-05 + + Cycle 412 Pass 1 IDiag 3: + E= 89.1509515159223 Delta-E= 0.000000007567 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 412 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D+00-0.128D+00-0.152D-01-0.898D-02 0.783D-01-0.901D-01 + Coeff-Com: 0.209D-01-0.106D-01 0.510D-01-0.444D-01-0.545D-01 0.182D+00 + Coeff-Com: 0.133D+00-0.459D+00 0.935D-01 0.373D+00-0.295D-01-0.234D+00 + Coeff-Com: -0.884D+00 0.189D+01 + Coeff: 0.135D+00-0.128D+00-0.152D-01-0.898D-02 0.783D-01-0.901D-01 + Coeff: 0.209D-01-0.106D-01 0.510D-01-0.444D-01-0.545D-01 0.182D+00 + Coeff: 0.133D+00-0.459D+00 0.935D-01 0.373D+00-0.295D-01-0.234D+00 + Coeff: -0.884D+00 0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.02D-05 DE= 7.57D-09 OVMax= 4.22D-05 + + Cycle 413 Pass 1 IDiag 3: + E= 89.1509515190601 Delta-E= 0.000000003138 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 413 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.281D+00-0.673D-03-0.396D-01 0.823D-01-0.680D-01 + Coeff-Com: 0.914D-02 0.406D-02 0.549D-01-0.617D-01-0.344D-01 0.191D+00 + Coeff-Com: 0.122D+00-0.504D+00 0.122D+00 0.368D+00-0.210D-01-0.234D+00 + Coeff-Com: 0.497D+00 0.512D+00 + Coeff: 0.281D+00-0.281D+00-0.673D-03-0.396D-01 0.823D-01-0.680D-01 + Coeff: 0.914D-02 0.406D-02 0.549D-01-0.617D-01-0.344D-01 0.191D+00 + Coeff: 0.122D+00-0.504D+00 0.122D+00 0.368D+00-0.210D-01-0.234D+00 + Coeff: 0.497D+00 0.512D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.23D-05 DE= 3.14D-09 OVMax= 2.01D-05 + + Cycle 414 Pass 1 IDiag 3: + E= 89.1509515145544 Delta-E= -0.000000004506 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 414 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.56D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.301D+00 0.698D-02-0.318D-01 0.554D-01-0.308D-01 + Coeff-Com: -0.174D-01 0.114D-01 0.513D-01-0.486D-01 0.422D-01 0.955D-01 + Coeff-Com: 0.149D+00-0.541D+00 0.133D+00 0.351D+00-0.167D-01-0.210D+00 + Coeff-Com: 0.182D+01-0.810D+00 + Coeff: 0.294D+00-0.301D+00 0.698D-02-0.318D-01 0.554D-01-0.308D-01 + Coeff: -0.174D-01 0.114D-01 0.513D-01-0.486D-01 0.422D-01 0.955D-01 + Coeff: 0.149D+00-0.541D+00 0.133D+00 0.351D+00-0.167D-01-0.210D+00 + Coeff: 0.182D+01-0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=1.86D-05 DE=-4.51D-09 OVMax= 2.69D-05 + + Cycle 415 Pass 1 IDiag 3: + E= 89.1509515187890 Delta-E= 0.000000004235 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 415 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D+00-0.239D+00 0.442D-02-0.380D-01 0.720D-01-0.707D-01 + Coeff-Com: 0.155D-01 0.631D-02 0.656D-01-0.653D-01-0.213D-01 0.175D+00 + Coeff-Com: 0.116D+00-0.490D+00 0.973D-01 0.354D+00-0.547D-02-0.222D+00 + Coeff-Com: -0.588D+00 0.160D+01 + Coeff: 0.238D+00-0.239D+00 0.442D-02-0.380D-01 0.720D-01-0.707D-01 + Coeff: 0.155D-01 0.631D-02 0.656D-01-0.653D-01-0.213D-01 0.175D+00 + Coeff: 0.116D+00-0.490D+00 0.973D-01 0.354D+00-0.547D-02-0.222D+00 + Coeff: -0.588D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.30D-05 DE= 4.23D-09 OVMax= 1.99D-05 + + Cycle 416 Pass 1 IDiag 3: + E= 89.1509515177686 Delta-E= -0.000000001020 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 416 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.56D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D+00-0.258D+00-0.226D-02-0.262D-01 0.781D-01-0.895D-01 + Coeff-Com: 0.236D-01 0.447D-02 0.641D-01-0.646D-01-0.565D-02 0.172D+00 + Coeff-Com: 0.937D-01-0.469D+00 0.773D-01 0.375D+00-0.730D-02-0.232D+00 + Coeff-Com: 0.216D+01-0.115D+01 + Coeff: 0.257D+00-0.258D+00-0.226D-02-0.262D-01 0.781D-01-0.895D-01 + Coeff: 0.236D-01 0.447D-02 0.641D-01-0.646D-01-0.565D-02 0.172D+00 + Coeff: 0.937D-01-0.469D+00 0.773D-01 0.375D+00-0.730D-02-0.232D+00 + Coeff: 0.216D+01-0.115D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=2.48D-05 DE=-1.02D-09 OVMax= 3.68D-05 + + Cycle 417 Pass 1 IDiag 3: + E= 89.1509515165662 Delta-E= -0.000000001202 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 417 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.57D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D+00-0.416D+00 0.397D-02-0.618D-01 0.105D+00-0.569D-01 + Coeff-Com: -0.136D-01 0.173D-01 0.344D-01-0.404D-01-0.558D-01 0.261D+00 + Coeff-Com: 0.124D+00-0.571D+00 0.140D+00 0.360D+00-0.219D-01-0.230D+00 + Coeff-Com: -0.348D+00 0.136D+01 + Coeff: 0.413D+00-0.416D+00 0.397D-02-0.618D-01 0.105D+00-0.569D-01 + Coeff: -0.136D-01 0.173D-01 0.344D-01-0.404D-01-0.558D-01 0.261D+00 + Coeff: 0.124D+00-0.571D+00 0.140D+00 0.360D+00-0.219D-01-0.230D+00 + Coeff: -0.348D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=1.58D-05 DE=-1.20D-09 OVMax= 1.48D-05 + + Cycle 418 Pass 1 IDiag 3: + E= 89.1509515124826 Delta-E= -0.000000004084 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 418 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.58D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D+00-0.606D+00 0.413D-02-0.443D-01 0.100D+00 0.252D-03 + Coeff-Com: -0.935D-01 0.340D-01 0.127D-01 0.692D-02-0.657D-01 0.285D+00 + Coeff-Com: 0.269D+00-0.775D+00 0.184D+00 0.338D+00-0.141D-01-0.235D+00 + Coeff-Com: 0.324D+01-0.223D+01 + Coeff: 0.589D+00-0.606D+00 0.413D-02-0.443D-01 0.100D+00 0.252D-03 + Coeff: -0.935D-01 0.340D-01 0.127D-01 0.692D-02-0.657D-01 0.285D+00 + Coeff: 0.269D+00-0.775D+00 0.184D+00 0.338D+00-0.141D-01-0.235D+00 + Coeff: 0.324D+01-0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=3.06D-05 DE=-4.08D-09 OVMax= 3.85D-05 + + Cycle 419 Pass 1 IDiag 3: + E= 89.1509515217849 Delta-E= 0.000000009302 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 419 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+00-0.125D+00-0.210D-01-0.207D-01 0.839D-01-0.892D-01 + Coeff-Com: 0.347D-01-0.138D-01 0.173D-01-0.176D-01 0.500D-01 0.156D+00 + Coeff-Com: 0.664D-01-0.481D+00 0.730D-01 0.376D+00-0.110D-01-0.223D+00 + Coeff-Com: -0.515D+00 0.152D+01 + Coeff: 0.138D+00-0.125D+00-0.210D-01-0.207D-01 0.839D-01-0.892D-01 + Coeff: 0.347D-01-0.138D-01 0.173D-01-0.176D-01 0.500D-01 0.156D+00 + Coeff: 0.664D-01-0.481D+00 0.730D-01 0.376D+00-0.110D-01-0.223D+00 + Coeff: -0.515D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.32D-05 DE= 9.30D-09 OVMax= 1.74D-05 + + Cycle 420 Pass 1 IDiag 3: + E= 89.1509515225389 Delta-E= 0.000000000754 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 420 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.54D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00-0.291D+00 0.536D-02-0.569D-01 0.863D-01-0.665D-01 + Coeff-Com: 0.144D-01 0.548D-02 0.578D-01-0.625D-01-0.467D-01 0.211D+00 + Coeff-Com: 0.956D-01-0.477D+00 0.109D+00 0.356D+00-0.199D-01-0.220D+00 + Coeff-Com: 0.299D+00 0.710D+00 + Coeff: 0.291D+00-0.291D+00 0.536D-02-0.569D-01 0.863D-01-0.665D-01 + Coeff: 0.144D-01 0.548D-02 0.578D-01-0.625D-01-0.467D-01 0.211D+00 + Coeff: 0.956D-01-0.477D+00 0.109D+00 0.356D+00-0.199D-01-0.220D+00 + Coeff: 0.299D+00 0.710D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.10D-05 DE= 7.54D-10 OVMax= 2.01D-05 + + Cycle 421 Pass 1 IDiag 1: + E= 89.1509515194675 Delta-E= -0.000000003071 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 421 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.55D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D+00-0.447D+00 0.281D-01-0.425D-01 0.397D-01-0.867D-02 + Coeff-Com: -0.470D-01 0.366D-01 0.126D+00-0.108D+00-0.103D+00 0.626D-01 + Coeff-Com: 0.260D+00-0.495D+00 0.112D+00 0.397D+00-0.130D-01-0.234D+00 + Coeff-Com: 0.395D+01-0.294D+01 + Coeff: 0.424D+00-0.447D+00 0.281D-01-0.425D-01 0.397D-01-0.867D-02 + Coeff: -0.470D-01 0.366D-01 0.126D+00-0.108D+00-0.103D+00 0.626D-01 + Coeff: 0.260D+00-0.495D+00 0.112D+00 0.397D+00-0.130D-01-0.234D+00 + Coeff: 0.395D+01-0.294D+01 + RMSDP=6.17D-07 MaxDP=5.08D-05 DE=-3.07D-09 OVMax= 2.01D-05 + + Cycle 422 Pass 1 IDiag 3: + E= 89.1509515319203 Delta-E= 0.000000012453 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 422 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.516D-01 0.672D-01-0.413D-01 0.387D-01 0.260D-01-0.100D+00 + Coeff-Com: 0.601D-01 0.473D-02 0.688D-01-0.819D-01-0.207D-01 0.692D-01 + Coeff-Com: 0.413D+00-0.739D+00 0.240D+00 0.298D+00 0.146D-01-0.276D+00 + Coeff-Com: -0.348D+01 0.449D+01 + Coeff: -0.516D-01 0.672D-01-0.413D-01 0.387D-01 0.260D-01-0.100D+00 + Coeff: 0.601D-01 0.473D-02 0.688D-01-0.819D-01-0.207D-01 0.692D-01 + Coeff: 0.413D+00-0.739D+00 0.240D+00 0.298D+00 0.146D-01-0.276D+00 + Coeff: -0.348D+01 0.449D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.80D-04 DE= 1.25D-08 OVMax= 1.62D-04 + + Cycle 423 Pass 1 IDiag 3: + E= 89.1509515726584 Delta-E= 0.000000040738 Rises=F Damp=F + DIIS: error= 3.23D-06 at cycle 423 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.23D-06 + ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D+00-0.385D+00-0.283D-02-0.179D-01 0.834D-01-0.647D-01 + Coeff-Com: -0.112D-01 0.658D-02 0.328D-01-0.199D-01-0.555D-01 0.296D+00 + Coeff-Com: 0.131D+00-0.600D+00 0.127D+00 0.349D+00-0.352D-01-0.221D+00 + Coeff-Com: 0.688D+00 0.323D+00 + Coeff: 0.378D+00-0.385D+00-0.283D-02-0.179D-01 0.834D-01-0.647D-01 + Coeff: -0.112D-01 0.658D-02 0.328D-01-0.199D-01-0.555D-01 0.296D+00 + Coeff: 0.131D+00-0.600D+00 0.127D+00 0.349D+00-0.352D-01-0.221D+00 + Coeff: 0.688D+00 0.323D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.32D-04 DE= 4.07D-08 OVMax= 1.19D-04 + + Cycle 424 Pass 1 IDiag 3: + E= 89.1509515432572 Delta-E= -0.000000029401 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 424 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.23D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D+00-0.327D+00 0.242D-02-0.294D-01 0.931D-01-0.726D-01 + Coeff-Com: -0.106D-01 0.256D-02 0.464D-01-0.254D-01-0.160D+00 0.340D+00 + Coeff-Com: 0.126D+00-0.516D+00 0.971D-01 0.341D+00-0.431D-01-0.192D+00 + Coeff-Com: 0.196D+00 0.810D+00 + Coeff: 0.322D+00-0.327D+00 0.242D-02-0.294D-01 0.931D-01-0.726D-01 + Coeff: -0.106D-01 0.256D-02 0.464D-01-0.254D-01-0.160D+00 0.340D+00 + Coeff: 0.126D+00-0.516D+00 0.971D-01 0.341D+00-0.431D-01-0.192D+00 + Coeff: 0.196D+00 0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.18D-05 DE=-2.94D-08 OVMax= 2.06D-05 + + Cycle 425 Pass 1 IDiag 3: + E= 89.1509515436455 Delta-E= 0.000000000388 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 425 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.41D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D+00-0.312D+00 0.939D-02-0.664D-01 0.929D-01-0.874D-01 + Coeff-Com: 0.406D-01 0.243D-02 0.550D-01-0.749D-01-0.751D-01 0.243D+00 + Coeff-Com: 0.681D-01-0.427D+00 0.761D-01 0.364D+00-0.121D-01-0.223D+00 + Coeff-Com: -0.173D+00 0.118D+01 + Coeff: 0.314D+00-0.312D+00 0.939D-02-0.664D-01 0.929D-01-0.874D-01 + Coeff: 0.406D-01 0.243D-02 0.550D-01-0.749D-01-0.751D-01 0.243D+00 + Coeff: 0.681D-01-0.427D+00 0.761D-01 0.364D+00-0.121D-01-0.223D+00 + Coeff: -0.173D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.14D-05 DE= 3.88D-10 OVMax= 2.22D-05 + + Cycle 426 Pass 1 IDiag 3: + E= 89.1509515432526 Delta-E= -0.000000000393 Rises=F Damp=F + DIIS: error= 3.45D-06 at cycle 426 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.43D-06 + ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D+00-0.157D+00 0.808D-02-0.596D-01 0.852D-01-0.124D+00 + Coeff-Com: 0.863D-01-0.628D-02 0.562D-01-0.954D-01-0.637D-01 0.182D+00 + Coeff-Com: 0.288D-01-0.310D+00 0.366D-01 0.366D+00 0.145D-01-0.229D+00 + Coeff-Com: 0.220D+01-0.118D+01 + Coeff: 0.168D+00-0.157D+00 0.808D-02-0.596D-01 0.852D-01-0.124D+00 + Coeff: 0.863D-01-0.628D-02 0.562D-01-0.954D-01-0.637D-01 0.182D+00 + Coeff: 0.288D-01-0.310D+00 0.366D-01 0.366D+00 0.145D-01-0.229D+00 + Coeff: 0.220D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.34D-05 DE=-3.93D-10 OVMax= 1.17D-05 + + Cycle 427 Pass 1 IDiag 3: + E= 89.1509515457974 Delta-E= 0.000000002545 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 427 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D+00-0.485D+00 0.276D-01-0.761D-01 0.803D-01-0.408D-01 + Coeff-Com: -0.124D-01 0.178D-01 0.137D+00-0.135D+00-0.349D+00 0.412D+00 + Coeff-Com: 0.257D+00-0.507D+00 0.132D+00 0.333D+00-0.123D-01-0.259D+00 + Coeff-Com: -0.163D+01 0.265D+01 + Coeff: 0.468D+00-0.485D+00 0.276D-01-0.761D-01 0.803D-01-0.408D-01 + Coeff: -0.124D-01 0.178D-01 0.137D+00-0.135D+00-0.349D+00 0.412D+00 + Coeff: 0.257D+00-0.507D+00 0.132D+00 0.333D+00-0.123D-01-0.259D+00 + Coeff: -0.163D+01 0.265D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=2.25D-05 DE= 2.54D-09 OVMax= 2.03D-05 + + Cycle 428 Pass 1 IDiag 3: + E= 89.1509515496082 Delta-E= 0.000000003811 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 428 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D+00-0.406D+00-0.837D-02-0.535D-01 0.127D+00-0.833D-01 + Coeff-Com: 0.452D-02 0.266D-02-0.295D-01 0.180D-01 0.752D-01 0.431D+00 + Coeff-Com: -0.158D+00-0.510D+00 0.930D-01 0.320D+00-0.347D-01-0.208D+00 + Coeff-Com: -0.215D+00 0.122D+01 + Coeff: 0.411D+00-0.406D+00-0.837D-02-0.535D-01 0.127D+00-0.833D-01 + Coeff: 0.452D-02 0.266D-02-0.295D-01 0.180D-01 0.752D-01 0.431D+00 + Coeff: -0.158D+00-0.510D+00 0.930D-01 0.320D+00-0.347D-01-0.208D+00 + Coeff: -0.215D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=2.11D-05 DE= 3.81D-09 OVMax= 1.92D-05 + + Cycle 429 Pass 1 IDiag 3: + E= 89.1509515464868 Delta-E= -0.000000003121 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 429 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.39D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.462D+00-0.179D-01-0.382D-01 0.133D+00-0.733D-01 + Coeff-Com: -0.130D-01 0.427D-03-0.843D-01 0.761D-01 0.185D+00 0.476D+00 + Coeff-Com: -0.206D+00-0.606D+00 0.106D+00 0.303D+00-0.364D-01-0.217D+00 + Coeff-Com: 0.189D+01-0.879D+00 + Coeff: 0.467D+00-0.462D+00-0.179D-01-0.382D-01 0.133D+00-0.733D-01 + Coeff: -0.130D-01 0.427D-03-0.843D-01 0.761D-01 0.185D+00 0.476D+00 + Coeff: -0.206D+00-0.606D+00 0.106D+00 0.303D+00-0.364D-01-0.217D+00 + Coeff: 0.189D+01-0.879D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=9.13D-06 DE=-3.12D-09 OVMax= 8.27D-06 + + Cycle 430 Pass 1 IDiag 3: + E= 89.1509515484349 Delta-E= 0.000000001948 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 430 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D+00-0.484D+00 0.178D-01-0.662D-01 0.911D-01-0.487D-01 + Coeff-Com: -0.818D-02 0.188D-01 0.349D-01-0.588D-01-0.501D-01 0.204D+00 + Coeff-Com: 0.977D-02-0.344D+00 0.379D-01 0.405D+00-0.184D-01-0.224D+00 + Coeff-Com: -0.124D+01 0.225D+01 + Coeff: 0.475D+00-0.484D+00 0.178D-01-0.662D-01 0.911D-01-0.487D-01 + Coeff: -0.818D-02 0.188D-01 0.349D-01-0.588D-01-0.501D-01 0.204D+00 + Coeff: 0.977D-02-0.344D+00 0.379D-01 0.405D+00-0.184D-01-0.224D+00 + Coeff: -0.124D+01 0.225D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-08 MaxDP=3.88D-06 DE= 1.95D-09 OVMax= 6.32D-06 + + Cycle 431 Pass 1 IDiag 3: + E= 89.1509515482485 Delta-E= -0.000000000186 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 431 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D+00-0.417D+00 0.147D-01-0.729D-01 0.101D+00-0.669D-01 + Coeff-Com: 0.678D-02 0.136D-01 0.584D-01-0.746D-01-0.110D+00 0.287D+00 + Coeff-Com: 0.143D-01-0.376D+00 0.651D-01 0.377D+00-0.255D-01-0.215D+00 + Coeff-Com: 0.103D+01-0.245D-01 + Coeff: 0.412D+00-0.417D+00 0.147D-01-0.729D-01 0.101D+00-0.669D-01 + Coeff: 0.678D-02 0.136D-01 0.584D-01-0.746D-01-0.110D+00 0.287D+00 + Coeff: 0.143D-01-0.376D+00 0.651D-01 0.377D+00-0.255D-01-0.215D+00 + Coeff: 0.103D+01-0.245D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=1.30D-05 DE=-1.86D-10 OVMax= 1.16D-05 + + Cycle 432 Pass 1 IDiag 3: + E= 89.1509515456828 Delta-E= -0.000000002566 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 432 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.40D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D+00-0.633D+00-0.144D-02-0.200D-01 0.999D-01-0.667D-01 + Coeff-Com: -0.151D-01 0.881D-02 0.106D-01-0.144D-02-0.392D-01 0.411D+00 + Coeff-Com: 0.426D-01-0.620D+00 0.130D+00 0.316D+00-0.272D-01-0.222D+00 + Coeff-Com: 0.494D+01-0.393D+01 + Coeff: 0.616D+00-0.633D+00-0.144D-02-0.200D-01 0.999D-01-0.667D-01 + Coeff: -0.151D-01 0.881D-02 0.106D-01-0.144D-02-0.392D-01 0.411D+00 + Coeff: 0.426D-01-0.620D+00 0.130D+00 0.316D+00-0.272D-01-0.222D+00 + Coeff: 0.494D+01-0.393D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.58D-05 DE=-2.57D-09 OVMax= 4.13D-05 + + Cycle 433 Pass 1 IDiag 3: + E= 89.1509515552707 Delta-E= 0.000000009588 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 433 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.35D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D+00-0.451D+00 0.326D-02-0.273D-01 0.899D-01-0.769D-01 + Coeff-Com: 0.539D-02 0.844D-02 0.225D-01-0.335D-01-0.238D-01 0.346D+00 + Coeff-Com: -0.339D-01-0.491D+00 0.103D+00 0.352D+00-0.302D-01-0.213D+00 + Coeff-Com: -0.220D+00 0.123D+01 + Coeff: 0.441D+00-0.451D+00 0.326D-02-0.273D-01 0.899D-01-0.769D-01 + Coeff: 0.539D-02 0.844D-02 0.225D-01-0.335D-01-0.238D-01 0.346D+00 + Coeff: -0.339D-01-0.491D+00 0.103D+00 0.352D+00-0.302D-01-0.213D+00 + Coeff: -0.220D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.52D-08 MaxDP=7.62D-06 DE= 9.59D-09 OVMax= 6.89D-06 + + Cycle 434 Pass 1 IDiag 3: + E= 89.1509515540229 Delta-E= -0.000000001248 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 434 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.35D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00-0.368D+00 0.588D-02-0.561D-01 0.973D-01-0.738D-01 + Coeff-Com: 0.139D-01 0.781D-02 0.405D-01-0.614D-01-0.815D-01 0.311D+00 + Coeff-Com: 0.525D-01-0.481D+00 0.110D+00 0.352D+00-0.200D-01-0.224D+00 + Coeff-Com: 0.406D+00 0.604D+00 + Coeff: 0.366D+00-0.368D+00 0.588D-02-0.561D-01 0.973D-01-0.738D-01 + Coeff: 0.139D-01 0.781D-02 0.405D-01-0.614D-01-0.815D-01 0.311D+00 + Coeff: 0.525D-01-0.481D+00 0.110D+00 0.352D+00-0.200D-01-0.224D+00 + Coeff: 0.406D+00 0.604D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=6.90D-06 DE=-1.25D-09 OVMax= 1.30D-05 + + Cycle 435 Pass 1 IDiag 3: + E= 89.1509515521466 Delta-E= -0.000000001876 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 435 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.37D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D+00-0.293D+00-0.119D-02-0.239D-01 0.739D-01-0.963D-01 + Coeff-Com: 0.282D-01 0.206D-01 0.795D-01-0.101D+00-0.158D+00 0.167D+00 + Coeff-Com: 0.268D+00-0.524D+00 0.136D+00 0.360D+00-0.465D-02-0.235D+00 + Coeff-Com: 0.538D+01-0.437D+01 + Coeff: 0.292D+00-0.293D+00-0.119D-02-0.239D-01 0.739D-01-0.963D-01 + Coeff: 0.282D-01 0.206D-01 0.795D-01-0.101D+00-0.158D+00 0.167D+00 + Coeff: 0.268D+00-0.524D+00 0.136D+00 0.360D+00-0.465D-02-0.235D+00 + Coeff: 0.538D+01-0.437D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.13D-07 MaxDP=5.15D-05 DE=-1.88D-09 OVMax= 4.58D-05 + + Cycle 436 Pass 1 IDiag 3: + E= 89.1509515627031 Delta-E= 0.000000010557 Rises=F Damp=F + DIIS: error= 3.32D-06 at cycle 436 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.32D-06 + ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 2.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.751D+00-0.782D+00 0.171D-01-0.276D-01 0.101D+00-0.369D-01 + Coeff-Com: -0.586D-01 0.194D-01 0.985D-02 0.671D-02-0.336D-01 0.293D+00 + Coeff-Com: 0.119D+00-0.601D+00 0.102D+00 0.389D+00-0.466D-01-0.232D+00 + Coeff-Com: -0.229D+00 0.124D+01 + Coeff: 0.751D+00-0.782D+00 0.171D-01-0.276D-01 0.101D+00-0.369D-01 + Coeff: -0.586D-01 0.194D-01 0.985D-02 0.671D-02-0.336D-01 0.293D+00 + Coeff: 0.119D+00-0.601D+00 0.102D+00 0.389D+00-0.466D-01-0.232D+00 + Coeff: -0.229D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.27D-08 MaxDP=6.95D-06 DE= 1.06D-08 OVMax= 5.42D-06 + + Cycle 437 Pass 1 IDiag 3: + E= 89.1509515628559 Delta-E= 0.000000000153 Rises=F Damp=F + DIIS: error= 3.31D-06 at cycle 437 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.31D-06 + ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D+00-0.304D+00 0.210D-02-0.676D-01 0.104D+00-0.727D-01 + Coeff-Com: 0.199D-01 0.607D-02 0.181D-01-0.545D-01-0.452D-01 0.290D+00 + Coeff-Com: 0.366D-01-0.469D+00 0.113D+00 0.354D+00-0.134D-01-0.238D+00 + Coeff-Com: 0.535D-01 0.957D+00 + Coeff: 0.310D+00-0.304D+00 0.210D-02-0.676D-01 0.104D+00-0.727D-01 + Coeff: 0.199D-01 0.607D-02 0.181D-01-0.545D-01-0.452D-01 0.290D+00 + Coeff: 0.366D-01-0.469D+00 0.113D+00 0.354D+00-0.134D-01-0.238D+00 + Coeff: 0.535D-01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=8.31D-06 DE= 1.53D-10 OVMax= 1.66D-05 + + Cycle 438 Pass 1 IDiag 3: + E= 89.1509515618791 Delta-E= -0.000000000977 Rises=F Damp=F + DIIS: error= 3.34D-06 at cycle 438 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.31D-06 + ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-01 0.108D-01-0.168D-01-0.592D-01 0.889D-01-0.942D-01 + Coeff-Com: 0.635D-01 0.254D-02-0.150D-01-0.533D-01 0.248D-01 0.133D+00 + Coeff-Com: 0.592D-01-0.375D+00 0.111D+00 0.310D+00 0.321D-01-0.255D+00 + Coeff-Com: 0.348D+01-0.246D+01 + Coeff: 0.189D-01 0.108D-01-0.168D-01-0.592D-01 0.889D-01-0.942D-01 + Coeff: 0.635D-01 0.254D-02-0.150D-01-0.533D-01 0.248D-01 0.133D+00 + Coeff: 0.592D-01-0.375D+00 0.111D+00 0.310D+00 0.321D-01-0.255D+00 + Coeff: 0.348D+01-0.246D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=2.93D-05 DE=-9.77D-10 OVMax= 2.60D-05 + + Cycle 439 Pass 1 IDiag 3: + E= 89.1509515673570 Delta-E= 0.000000005478 Rises=F Damp=F + DIIS: error= 3.32D-06 at cycle 439 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.32D-06 + ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D+00-0.812D+00 0.331D-01-0.510D-01 0.973D-01-0.192D-01 + Coeff-Com: -0.741D-01 0.297D-01 0.878D-01-0.639D-01-0.296D+00 0.469D+00 + Coeff-Com: 0.194D+00-0.598D+00 0.112D+00 0.424D+00-0.726D-01-0.247D+00 + Coeff-Com: -0.909D+00 0.192D+01 + Coeff: 0.774D+00-0.812D+00 0.331D-01-0.510D-01 0.973D-01-0.192D-01 + Coeff: -0.741D-01 0.297D-01 0.878D-01-0.639D-01-0.296D+00 0.469D+00 + Coeff: 0.194D+00-0.598D+00 0.112D+00 0.424D+00-0.726D-01-0.247D+00 + Coeff: -0.909D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=2.39D-05 DE= 5.48D-09 OVMax= 2.11D-05 + + Cycle 440 Pass 1 IDiag 3: + E= 89.1509515724110 Delta-E= 0.000000005054 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 440 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.220D+00-0.100D-01-0.628D-01 0.112D+00-0.893D-01 + Coeff-Com: 0.378D-01-0.400D-02-0.333D-02-0.309D-01-0.622D-01 0.404D+00 + Coeff-Com: -0.674D-01-0.421D+00 0.129D+00 0.282D+00-0.174D-01-0.221D+00 + Coeff-Com: 0.189D-01 0.991D+00 + Coeff: 0.235D+00-0.220D+00-0.100D-01-0.628D-01 0.112D+00-0.893D-01 + Coeff: 0.378D-01-0.400D-02-0.333D-02-0.309D-01-0.622D-01 0.404D+00 + Coeff: -0.674D-01-0.421D+00 0.129D+00 0.282D+00-0.174D-01-0.221D+00 + Coeff: 0.189D-01 0.991D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=1.26D-05 DE= 5.05D-09 OVMax= 1.12D-05 + + Cycle 441 Pass 1 IDiag 3: + E= 89.1509515703274 Delta-E= -0.000000002084 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 441 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.29D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00-0.205D+00-0.116D-01-0.620D-01 0.112D+00-0.913D-01 + Coeff-Com: 0.404D-01-0.504D-02-0.678D-02-0.284D-01-0.559D-01 0.404D+00 + Coeff-Com: -0.728D-01-0.420D+00 0.129D+00 0.278D+00-0.167D-01-0.220D+00 + Coeff-Com: 0.104D+01-0.341D-01 + Coeff: 0.222D+00-0.205D+00-0.116D-01-0.620D-01 0.112D+00-0.913D-01 + Coeff: 0.404D-01-0.504D-02-0.678D-02-0.284D-01-0.559D-01 0.404D+00 + Coeff: -0.728D-01-0.420D+00 0.129D+00 0.278D+00-0.167D-01-0.220D+00 + Coeff: 0.104D+01-0.341D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=4.68D-07 DE=-2.08D-09 OVMax= 7.74D-07 + + Cycle 442 Pass 1 IDiag 3: + E= 89.1509515704010 Delta-E= 0.000000000074 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 442 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D+00-0.456D+00 0.175D-01-0.754D-01 0.991D-01-0.534D-01 + Coeff-Com: -0.631D-02 0.171D-01 0.602D-01-0.857D-01-0.129D+00 0.286D+00 + Coeff-Com: 0.938D-01-0.477D+00 0.107D+00 0.407D+00-0.236D-01-0.239D+00 + Coeff-Com: -0.345D+00 0.135D+01 + Coeff: 0.448D+00-0.456D+00 0.175D-01-0.754D-01 0.991D-01-0.534D-01 + Coeff: -0.631D-02 0.171D-01 0.602D-01-0.857D-01-0.129D+00 0.286D+00 + Coeff: 0.938D-01-0.477D+00 0.107D+00 0.407D+00-0.236D-01-0.239D+00 + Coeff: -0.345D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=6.71D-06 DE= 7.37D-11 OVMax= 1.25D-05 + + Cycle 443 Pass 1 IDiag 3: + E= 89.1509515687212 Delta-E= -0.000000001680 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 443 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D+00-0.894D+00 0.603D-01-0.665D-01 0.762D-01-0.186D-01 + Coeff-Com: -0.746D-01 0.577D-01 0.144D+00-0.144D+00-0.255D+00 0.179D+00 + Coeff-Com: 0.976D-01-0.300D+00 0.554D-01 0.510D+00-0.343D-01-0.250D+00 + Coeff-Com: 0.477D+01-0.376D+01 + Coeff: 0.845D+00-0.894D+00 0.603D-01-0.665D-01 0.762D-01-0.186D-01 + Coeff: -0.746D-01 0.577D-01 0.144D+00-0.144D+00-0.255D+00 0.179D+00 + Coeff: 0.976D-01-0.300D+00 0.554D-01 0.510D+00-0.343D-01-0.250D+00 + Coeff: 0.477D+01-0.376D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.33D-07 MaxDP=4.58D-05 DE=-1.68D-09 OVMax= 4.03D-05 + + Cycle 444 Pass 1 IDiag 3: + E= 89.1509515775788 Delta-E= 0.000000008858 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 444 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.521D+00-0.526D+00-0.190D-01-0.108D-01 0.113D+00-0.813D-01 + Coeff-Com: -0.145D-01 0.736D-02-0.335D-01 0.442D-01 0.138D+00 0.260D+00 + Coeff-Com: 0.132D+00-0.860D+00 0.238D+00 0.362D+00-0.610D-01-0.220D+00 + Coeff-Com: -0.497D+00 0.151D+01 + Coeff: 0.521D+00-0.526D+00-0.190D-01-0.108D-01 0.113D+00-0.813D-01 + Coeff: -0.145D-01 0.736D-02-0.335D-01 0.442D-01 0.138D+00 0.260D+00 + Coeff: 0.132D+00-0.860D+00 0.238D+00 0.362D+00-0.610D-01-0.220D+00 + Coeff: -0.497D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=8.32D-06 DE= 8.86D-09 OVMax= 1.43D-05 + + Cycle 445 Pass 1 IDiag 3: + E= 89.1509515793177 Delta-E= 0.000000001739 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 445 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 2.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.431D+00-0.440D+00 0.256D-01-0.864D-01 0.887D-01-0.363D-01 + Coeff-Com: -0.137D-01 0.239D-01 0.688D-01-0.990D-01-0.109D+00 0.279D+00 + Coeff-Com: -0.821D-01-0.252D+00 0.431D-01 0.416D+00-0.142D-01-0.256D+00 + Coeff-Com: -0.412D+00 0.142D+01 + Coeff: 0.431D+00-0.440D+00 0.256D-01-0.864D-01 0.887D-01-0.363D-01 + Coeff: -0.137D-01 0.239D-01 0.688D-01-0.990D-01-0.109D+00 0.279D+00 + Coeff: -0.821D-01-0.252D+00 0.431D-01 0.416D+00-0.142D-01-0.256D+00 + Coeff: -0.412D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=9.10D-06 DE= 1.74D-09 OVMax= 1.45D-05 + + Cycle 446 Pass 1 IDiag 3: + E= 89.1509515804428 Delta-E= 0.000000001125 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 446 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.477D+00 0.210D-01-0.737D-01 0.894D-01-0.364D-01 + Coeff-Com: -0.199D-01 0.239D-01 0.432D-01-0.695D-01-0.307D-01 0.250D+00 + Coeff-Com: -0.888D-01-0.317D+00 0.616D-01 0.420D+00-0.190D-01-0.257D+00 + Coeff-Com: 0.139D+01-0.380D+00 + Coeff: 0.467D+00-0.477D+00 0.210D-01-0.737D-01 0.894D-01-0.364D-01 + Coeff: -0.199D-01 0.239D-01 0.432D-01-0.695D-01-0.307D-01 0.250D+00 + Coeff: -0.888D-01-0.317D+00 0.616D-01 0.420D+00-0.190D-01-0.257D+00 + Coeff: 0.139D+01-0.380D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=2.10D-06 DE= 1.13D-09 OVMax= 2.33D-06 + + Cycle 447 Pass 1 IDiag 3: + E= 89.1509515797552 Delta-E= -0.000000000688 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 447 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D+00-0.346D+00 0.460D-03-0.666D-01 0.106D+00-0.736D-01 + Coeff-Com: 0.134D-01 0.658D-02 0.539D-01-0.728D-01-0.121D+00 0.321D+00 + Coeff-Com: 0.152D+00-0.582D+00 0.154D+00 0.356D+00-0.257D-01-0.234D+00 + Coeff-Com: 0.440D+00 0.569D+00 + Coeff: 0.349D+00-0.346D+00 0.460D-03-0.666D-01 0.106D+00-0.736D-01 + Coeff: 0.134D-01 0.658D-02 0.539D-01-0.728D-01-0.121D+00 0.321D+00 + Coeff: 0.152D+00-0.582D+00 0.154D+00 0.356D+00-0.257D-01-0.234D+00 + Coeff: 0.440D+00 0.569D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.05D-05 DE=-6.88D-10 OVMax= 9.28D-06 + + Cycle 448 Pass 1 IDiag 3: + E= 89.1509515780699 Delta-E= -0.000000001685 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 448 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D+00-0.399D+00-0.216D-01-0.343D-01 0.114D+00-0.908D-01 + Coeff-Com: 0.901D-02 0.234D-02 0.623D-01-0.475D-01-0.189D+00 0.278D+00 + Coeff-Com: 0.545D+00-0.957D+00 0.250D+00 0.364D+00-0.455D-01-0.253D+00 + Coeff-Com: 0.490D+01-0.389D+01 + Coeff: 0.402D+00-0.399D+00-0.216D-01-0.343D-01 0.114D+00-0.908D-01 + Coeff: 0.901D-02 0.234D-02 0.623D-01-0.475D-01-0.189D+00 0.278D+00 + Coeff: 0.545D+00-0.957D+00 0.250D+00 0.364D+00-0.455D-01-0.253D+00 + Coeff: 0.490D+01-0.389D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=4.08D-05 DE=-1.69D-09 OVMax= 3.58D-05 + + Cycle 449 Pass 1 IDiag 3: + E= 89.1509515853468 Delta-E= 0.000000007277 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 449 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.601D+00-0.615D+00 0.718D-02-0.403D-01 0.910D-01-0.387D-01 + Coeff-Com: -0.291D-01 0.217D-01-0.201D-01 0.713D-02 0.119D+00 0.264D+00 + Coeff-Com: -0.137D-01-0.624D+00 0.148D+00 0.398D+00-0.447D-01-0.240D+00 + Coeff-Com: -0.592D+00 0.160D+01 + Coeff: 0.601D+00-0.615D+00 0.718D-02-0.403D-01 0.910D-01-0.387D-01 + Coeff: -0.291D-01 0.217D-01-0.201D-01 0.713D-02 0.119D+00 0.264D+00 + Coeff: -0.137D-01-0.624D+00 0.148D+00 0.398D+00-0.447D-01-0.240D+00 + Coeff: -0.592D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=1.01D-05 DE= 7.28D-09 OVMax= 1.16D-05 + + Cycle 450 Pass 1 IDiag 3: + E= 89.1509515878342 Delta-E= 0.000000002487 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 450 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D+00-0.190D+00-0.517D-02-0.929D-01 0.116D+00-0.949D-01 + Coeff-Com: 0.423D-01 0.275D-02 0.111D+00-0.131D+00-0.241D+00 0.285D+00 + Coeff-Com: 0.145D+00-0.385D+00 0.858D-01 0.396D+00-0.746D-02-0.256D+00 + Coeff-Com: -0.115D+01 0.216D+01 + Coeff: 0.208D+00-0.190D+00-0.517D-02-0.929D-01 0.116D+00-0.949D-01 + Coeff: 0.423D-01 0.275D-02 0.111D+00-0.131D+00-0.241D+00 0.285D+00 + Coeff: 0.145D+00-0.385D+00 0.858D-01 0.396D+00-0.746D-02-0.256D+00 + Coeff: -0.115D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.73D-05 DE= 2.49D-09 OVMax= 1.59D-05 + + Cycle 451 Pass 1 IDiag 1: + E= 89.1509515907719 Delta-E= 0.000000002938 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 451 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D+00-0.540D+00 0.160D-01-0.762D-01 0.110D+00-0.544D-01 + Coeff-Com: -0.194D-01 0.191D-01 0.711D-01-0.767D-01-0.158D+00 0.426D+00 + Coeff-Com: 0.414D-01-0.522D+00 0.139D+00 0.350D+00-0.322D-01-0.233D+00 + Coeff-Com: -0.178D+00 0.119D+01 + Coeff: 0.529D+00-0.540D+00 0.160D-01-0.762D-01 0.110D+00-0.544D-01 + Coeff: -0.194D-01 0.191D-01 0.711D-01-0.767D-01-0.158D+00 0.426D+00 + Coeff: 0.414D-01-0.522D+00 0.139D+00 0.350D+00-0.322D-01-0.233D+00 + Coeff: -0.178D+00 0.119D+01 + RMSDP=1.13D-07 MaxDP=7.76D-06 DE= 2.94D-09 OVMax= 1.59D-05 + + Cycle 452 Pass 1 IDiag 3: + E= 89.1509515899352 Delta-E= -0.000000000837 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 452 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D+00-0.509D+00 0.136D-01-0.755D-01 0.110D+00-0.572D-01 + Coeff-Com: -0.139D-01 0.176D-01 0.680D-01-0.763D-01-0.146D+00 0.402D+00 + Coeff-Com: 0.469D-01-0.516D+00 0.135D+00 0.357D+00-0.301D-01-0.236D+00 + Coeff-Com: 0.989D+00 0.211D-01 + Coeff: 0.500D+00-0.509D+00 0.136D-01-0.755D-01 0.110D+00-0.572D-01 + Coeff: -0.139D-01 0.176D-01 0.680D-01-0.763D-01-0.146D+00 0.402D+00 + Coeff: 0.469D-01-0.516D+00 0.135D+00 0.357D+00-0.301D-01-0.236D+00 + Coeff: 0.989D+00 0.211D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=9.55D-07 DE=-8.37D-10 OVMax= 1.07D-06 + + Cycle 453 Pass 1 IDiag 3: + E= 89.1509515896605 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 453 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 20 BigCof= 15.80 CofMax= 10.00 Det=-5.88D-14 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 15.82 CofMax= 10.00 Det=-5.89D-14 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 16.95 CofMax= 10.00 Det=-5.95D-14 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 16.78 CofMax= 10.00 Det=-5.98D-14 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 16.74 CofMax= 10.00 Det=-6.01D-14 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 16.70 CofMax= 10.00 Det=-6.02D-14 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 16.64 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 16.64 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 16.60 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 16.59 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 16.63 CofMax= 10.00 Det=-6.06D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.46 CofMax= 10.00 Det=-6.08D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 16.46 CofMax= 10.00 Det=-6.08D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 16.30 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 16.31 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 16.31 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.34 CofMax= 10.00 Det=-6.12D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.35 CofMax= 10.00 Det=-6.13D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 16.34 CofMax= 10.00 Det=-6.13D-14 + Coeff-Com: 0.163D+02-0.153D+02 + Coeff: 0.163D+02-0.153D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.10D-05 DE=-2.75D-10 OVMax= 2.42D-05 + + Cycle 454 Pass 1 IDiag 3: + E= 89.1509515878561 Delta-E= -0.000000001804 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 454 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509515878561 IErMin= 1 ErrMin= 3.17D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 16.39 CofMax= 10.00 Det=-5.27D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.136D+01-0.363D+00 + Coeff: 0.136D+01-0.363D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-07 MaxDP=1.53D-05 DE=-1.80D-09 OVMax= 1.70D-05 + + Cycle 455 Pass 1 IDiag 3: + E= 89.1509515836560 Delta-E= -0.000000004200 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 455 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 1 ErrMin= 3.17D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D+01 0.132D+01-0.306D+01 + Coeff: 0.273D+01 0.132D+01-0.306D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.93D-07 MaxDP=4.92D-05 DE=-4.20D-09 OVMax= 5.53D-05 + + Cycle 456 Pass 1 IDiag 3: + E= 89.1509515989974 Delta-E= 0.000000015341 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 456 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 4 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D+01-0.556D+00-0.132D+01 0.122D+01 + Coeff: 0.166D+01-0.556D+00-0.132D+01 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.02D-07 MaxDP=1.38D-05 DE= 1.53D-08 OVMax= 1.48D-05 + + Cycle 457 Pass 1 IDiag 3: + E= 89.1509516033693 Delta-E= 0.000000004372 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 457 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 5 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+01-0.225D+01 0.748D-01-0.956D+00 0.521D+01 + Coeff: -0.108D+01-0.225D+01 0.748D-01-0.956D+00 0.521D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.51D-04 DE= 4.37D-09 OVMax= 1.68D-04 + + Cycle 458 Pass 1 IDiag 3: + E= 89.1509516469641 Delta-E= 0.000000043595 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 458 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 6 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+01-0.184D+01 0.528D+00-0.144D+01 0.471D+01 0.248D+00 + Coeff: -0.120D+01-0.184D+01 0.528D+00-0.144D+01 0.471D+01 0.248D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.79D-08 MaxDP=3.31D-06 DE= 4.36D-08 OVMax= 4.29D-06 + + Cycle 459 Pass 1 IDiag 3: + E= 89.1509516466567 Delta-E= -0.000000000307 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 459 NSaved= 7. + NSaved= 7 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D+01 0.941D+00-0.619D-01 0.219D+00-0.171D+01-0.426D-01 + Coeff-Com: 0.291D+01 + Coeff: -0.126D+01 0.941D+00-0.619D-01 0.219D+00-0.171D+01-0.426D-01 + Coeff: 0.291D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=2.85D-04 DE=-3.07D-10 OVMax= 3.39D-04 + + Cycle 460 Pass 1 IDiag 3: + E= 89.1509517103977 Delta-E= 0.000000063741 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 460 NSaved= 8. + NSaved= 8 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.105D+01-0.129D+00 0.287D+00-0.187D+01 0.828D-01 + Coeff-Com: 0.302D+01-0.790D-01 + Coeff: -0.136D+01 0.105D+01-0.129D+00 0.287D+00-0.187D+01 0.828D-01 + Coeff: 0.302D+01-0.790D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=4.19D-06 DE= 6.37D-08 OVMax= 5.34D-06 + + Cycle 461 Pass 1 IDiag 3: + E= 89.1509517096865 Delta-E= -0.000000000711 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 461 NSaved= 9. + NSaved= 9 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D+01 0.147D+01-0.167D+00 0.315D+00-0.245D+01 0.132D-01 + Coeff-Com: 0.390D+01-0.405D-01-0.309D+00 + Coeff: -0.173D+01 0.147D+01-0.167D+00 0.315D+00-0.245D+01 0.132D-01 + Coeff: 0.390D+01-0.405D-01-0.309D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.52D-08 MaxDP=4.88D-06 DE=-7.11D-10 OVMax= 8.26D-06 + + Cycle 462 Pass 1 IDiag 3: + E= 89.1509517108816 Delta-E= 0.000000001195 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 462 NSaved= 10. + NSaved=10 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 14.82 CofMax= 10.00 Det=-1.01D-12 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 14.83 CofMax= 10.00 Det=-1.02D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 14.82 CofMax= 10.00 Det=-1.02D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.75 CofMax= 10.00 Det=-1.38D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.84 CofMax= 10.00 Det=-1.53D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.50 CofMax= 10.00 Det=-1.58D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.16 CofMax= 10.00 Det=-1.65D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.64 CofMax= 10.00 Det=-1.73D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.868D+01 0.968D+01 + Coeff: -0.868D+01 0.968D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=3.28D-05 DE= 1.20D-09 OVMax= 5.61D-05 + + Cycle 463 Pass 1 IDiag 3: + E= 89.1509517163822 Delta-E= 0.000000005501 Rises=F Damp=F + DIIS: error= 3.15D-06 at cycle 463 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 89.1509517096865 IErMin= 3 ErrMin= 3.15D-06 + ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D+01-0.389D+01 0.203D+01 + Coeff: 0.286D+01-0.389D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.97D-05 DE= 5.50D-09 OVMax= 3.06D-05 + + Cycle 464 Pass 1 IDiag 3: + E= 89.1509517149543 Delta-E= -0.000000001428 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 464 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 89.1509517096865 IErMin= 4 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+01-0.628D+01-0.182D+00 0.192D+01 + Coeff: 0.554D+01-0.628D+01-0.182D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=3.58D-05 DE=-1.43D-09 OVMax= 3.42D-05 + + Cycle 465 Pass 1 IDiag 3: + E= 89.1509517085096 Delta-E= -0.000000006445 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 465 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 89.1509517085096 IErMin= 5 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D+00 0.521D+00-0.452D+00 0.497D-01 0.119D+01 + Coeff: -0.307D+00 0.521D+00-0.452D+00 0.497D-01 0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-07 MaxDP=2.59D-05 DE=-6.44D-09 OVMax= 2.21D-05 + + Cycle 466 Pass 1 IDiag 3: + E= 89.1509517032455 Delta-E= -0.000000005264 Rises=F Damp=F + DIIS: error= 2.65D-06 at cycle 466 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= 89.1509517032455 IErMin= 6 ErrMin= 2.65D-06 + ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-01 0.981D-01-0.513D-01-0.111D+00 0.166D+00 0.929D+00 + Coeff: -0.313D-01 0.981D-01-0.513D-01-0.111D+00 0.166D+00 0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=1.65D-05 DE=-5.26D-09 OVMax= 1.45D-05 + + Cycle 467 Pass 1 IDiag 3: + E= 89.1509516997112 Delta-E= -0.000000003534 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 467 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= 89.1509516997112 IErMin= 7 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+00-0.152D+00-0.199D-01-0.221D-01 0.444D-01 0.281D+00 + Coeff-Com: 0.698D+00 + Coeff: 0.171D+00-0.152D+00-0.199D-01-0.221D-01 0.444D-01 0.281D+00 + Coeff: 0.698D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=1.03D-05 DE=-3.53D-09 OVMax= 9.54D-06 + + Cycle 468 Pass 1 IDiag 3: + E= 89.1509516974147 Delta-E= -0.000000002296 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 468 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= 89.1509516974147 IErMin= 8 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D+00-0.239D+00-0.336D-01 0.435D-02 0.107D+00 0.119D+00 + Coeff-Com: 0.297D+00 0.493D+00 + Coeff: 0.252D+00-0.239D+00-0.336D-01 0.435D-02 0.107D+00 0.119D+00 + Coeff: 0.297D+00 0.493D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.17D-08 MaxDP=5.10D-06 DE=-2.30D-09 OVMax= 4.83D-06 + + Cycle 469 Pass 1 IDiag 3: + E= 89.1509516962797 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 469 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= 89.1509516962797 IErMin= 9 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D+00-0.281D+00-0.433D-01-0.125D-02 0.106D+00 0.210D+00 + Coeff-Com: 0.108D+00-0.157D-01 0.620D+00 + Coeff: 0.298D+00-0.281D+00-0.433D-01-0.125D-02 0.106D+00 0.210D+00 + Coeff: 0.108D+00-0.157D-01 0.620D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.51D-08 MaxDP=3.88D-06 DE=-1.14D-09 OVMax= 3.80D-06 + + Cycle 470 Pass 1 IDiag 3: + E= 89.1509516954111 Delta-E= -0.000000000869 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 470 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 89.1509516954111 IErMin=10 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D+00-0.286D+00-0.424D-01-0.202D-02 0.102D+00 0.214D+00 + Coeff-Com: 0.995D-01 0.260D-02 0.722D+00-0.112D+00 + Coeff: 0.302D+00-0.286D+00-0.424D-01-0.202D-02 0.102D+00 0.214D+00 + Coeff: 0.995D-01 0.260D-02 0.722D+00-0.112D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=2.71D-07 DE=-8.69D-10 OVMax= 2.73D-07 + + Cycle 471 Pass 2 IDiag 1: + SCF Done: E(UPM6D3) = 89.1509516954 A.U. after 471 cycles + NFock=470 Conv=0.64D-08 -V/T= 1.1201 + = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 + = 0.00000000000 + KE=-7.423627633969D+02 PE=-1.134284486779D+04 EE= 5.918666346989D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7548, after 0.7500 + Leave Link 502 at Tue May 4 23:06:15 2021, MaxMem= 100000000 cpu: 61.7 elap: 32.2 + (Enter /home/App/g16.b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (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) + Beta Orbitals: + 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) 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+ 85 H 0.170364 0.000001 + 86 H 0.152898 -0.000000 + 87 H 0.124311 -0.000000 + 88 H 0.152418 -0.000012 + 89 H 0.131057 -0.000024 + 90 H 0.130062 -0.000000 + 91 H 0.171411 0.000000 + 92 H 0.157811 -0.000000 + 93 H 0.135764 -0.000000 + 94 H 0.134728 0.000000 + 95 H 0.107676 -0.000000 + 96 H 0.137901 0.000657 + 97 H 0.161403 -0.000248 + 98 H 0.179905 -0.042592 + 99 H 0.177089 -0.003136 + 100 H 0.096343 -0.000230 + 101 H 0.122134 0.000469 + 102 H 0.138148 -0.000003 + 103 H 0.147466 0.000001 + 104 H 0.157566 0.000003 + 105 H 0.129686 0.000000 + 106 H 0.137003 0.000000 + 107 H 0.100730 -0.000004 + 108 H 0.138142 0.000000 + 109 H 0.160152 0.000000 + 110 H 0.129197 -0.000000 + 111 H 0.140131 0.000000 + 112 H 0.135107 -0.000000 + 113 H 0.134080 0.000000 + 114 H 0.125075 -0.000228 + 115 H 0.144537 0.000082 + 116 H 0.129617 0.000009 + 117 H 0.148199 0.000000 + 118 H 0.111775 0.000171 + 119 H 0.182674 -0.000232 + 120 H -0.016957 0.920554 + 121 S -0.303409 0.001577 + 122 S 0.386381 -0.000449 + 123 S 0.172814 0.001690 + 124 S -0.545158 -0.002499 + 125 S 1.182697 0.004513 + 126 S -1.280967 0.003029 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.011571 0.000069 + 2 C 0.006446 -0.000069 + 3 C -0.079078 0.000152 + 4 C 0.235265 0.000001 + 5 C 0.207756 -0.000009 + 6 C 0.458831 -0.000065 + 7 C 0.223355 0.000000 + 8 C 0.225113 -0.000000 + 9 C 0.423427 0.000000 + 10 C 0.236767 0.000000 + 11 C 0.220075 -0.000000 + 12 C 0.448879 0.000000 + 13 C 0.241815 0.000000 + 14 C 0.214129 0.000000 + 15 C 0.444146 0.000000 + 16 C 0.240240 0.000001 + 17 C 0.227180 0.000000 + 18 C 0.476412 0.000020 + 19 C 0.222343 -0.000000 + 20 C 0.230930 0.000000 + 21 C 0.434182 -0.000000 + 22 C 0.257052 -0.001876 + 23 C 0.252021 0.984918 + 24 C 0.427334 0.000414 + 25 C 0.222488 0.000053 + 26 C 0.211248 -0.000000 + 27 C 0.440969 0.000018 + 28 C 0.227959 -0.000000 + 29 C 0.191935 0.000000 + 30 C 0.449314 -0.000000 + 31 C 0.154038 0.000693 + 32 C 0.216128 -0.000025 + 33 C 0.435014 0.001203 + 34 O 0.120599 0.000436 + 35 O -0.459919 -0.000001 + 36 O -0.436682 -0.000005 + 37 O -0.466082 0.000000 + 38 O -0.404341 -0.000000 + 39 O -0.443582 0.000000 + 40 O -0.461432 0.000001 + 41 O -0.481256 -0.000000 + 42 O -0.416762 -0.000000 + 43 O -0.474884 0.000002 + 44 O -0.470557 0.000034 + 45 O -0.455870 -0.000000 + 46 O -0.432649 0.000000 + 47 O -0.476831 0.002535 + 48 O -0.456710 0.000056 + 49 O -0.421245 0.000008 + 50 O -0.453152 -0.000005 + 51 O -0.431609 -0.000000 + 52 O -0.439940 0.000000 + 53 O -0.440359 0.000152 + 54 O -0.409368 0.001543 + 55 O 0.388133 0.001883 + 121 S -0.303409 0.001577 + 122 S 0.386381 -0.000449 + 123 S 0.172814 0.001690 + 124 S -0.545158 -0.002499 + 125 S 1.182697 0.004513 + 126 S -1.280967 0.003029 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1762 Y= -7.4681 Z= -4.0487 Tot= 8.4968 + N-N= 6.255692235893D+03 E-N=-1.134284487450D+04 KE=-7.423627633969D+02 + Leave Link 601 at Tue May 4 23:06:15 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.2 + (Enter /home/App/g16.b01/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.9 elap: 0.5 + (Enter /home/App/g16.b01/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l716.exe) + Dipole =-6.93159912D-02-2.93816536D+00-1.59288439D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.016369351 -0.032723172 -0.093354095 + 2 6 0.029730186 -0.036687946 0.033766556 + 3 6 -1.837893741 -9.164565411 -10.431631719 + 4 6 -0.000396718 0.011950019 -0.004840662 + 5 6 0.032929831 -0.000007717 0.001843155 + 6 6 -0.025573490 -0.001947857 -0.052754345 + 7 6 -0.013837584 -0.006253001 -0.008879019 + 8 6 0.000705034 -0.003173500 -0.012106473 + 9 6 -0.012462104 -0.000419042 -0.021409452 + 10 6 -0.060573105 -0.008596093 0.005690481 + 11 6 0.016720821 -0.012274869 -0.000052461 + 12 6 0.036662258 -0.002758741 -0.017819265 + 13 6 0.013356866 0.006825924 0.019274984 + 14 6 -0.038212881 -0.026841376 -0.017558213 + 15 6 0.017861866 0.005325712 -0.062451128 + 16 6 0.012156478 0.021908199 0.001094547 + 17 6 -0.014814895 -0.008740584 -0.015015718 + 18 6 0.017304043 -0.020246572 0.027334815 + 19 6 0.025712824 -0.014759269 -0.012827836 + 20 6 -0.021464156 0.022260844 0.011285376 + 21 6 0.004304867 0.003248148 0.018948057 + 22 6 -0.002338333 -0.010325768 -0.024863100 + 23 6 -0.029961764 -0.000333012 0.007592832 + 24 6 0.000957779 -0.006526370 0.037363186 + 25 6 -0.007292070 0.035707626 -0.007005054 + 26 6 -0.001756504 0.024206725 0.037066608 + 27 6 -0.019011543 -0.014713234 0.000987783 + 28 6 -0.026271383 -0.026126263 0.010945202 + 29 6 0.017048415 -0.021975755 -0.006510875 + 30 6 0.012946906 0.063062402 -0.029742554 + 31 6 0.019331539 -0.002691999 -0.027014725 + 32 6 0.016627816 0.011782488 0.000769408 + 33 6 -0.009860960 -0.011990613 0.059821174 + 34 8 1.771710566 9.162813861 10.383691355 + 35 8 -0.000444166 -0.037711001 0.042925362 + 36 8 0.014465314 0.016500242 0.032808078 + 37 8 0.012766429 -0.013431208 0.038060716 + 38 8 0.001061379 0.048337816 -0.010592151 + 39 8 -0.023330264 0.014421656 0.031210315 + 40 8 0.013311293 -0.004836179 0.022633911 + 41 8 0.021145102 0.002757553 0.006972484 + 42 8 -0.005930567 -0.001703084 0.017085359 + 43 8 -0.005125084 0.011938829 0.000521174 + 44 8 -0.001736417 0.004635617 -0.014405578 + 45 8 0.019421841 -0.011482257 -0.026583304 + 46 8 -0.037728000 0.001996335 -0.006727152 + 47 8 0.013855500 0.029495391 0.008442795 + 48 8 -0.002036349 -0.016030322 -0.022408960 + 49 8 0.008576107 -0.010041450 -0.011680784 + 50 8 0.005949917 -0.014364843 0.005300858 + 51 8 -0.019040044 -0.005680905 0.000399233 + 52 8 0.018515775 -0.022689959 0.005644298 + 53 8 -0.020401726 0.016790454 -0.009590517 + 54 8 0.017010376 -0.022413664 -0.011830636 + 55 8 -219.661583310 1030.950018993 -50.252759378 + 56 1 -0.019161302 0.002543791 -0.006535484 + 57 1 0.004825066 0.029344215 0.050373353 + 58 1 0.027713931 0.052119464 0.015936551 + 59 1 -0.016183952 -0.004515681 -0.008672647 + 60 1 -0.009281694 -0.000412333 -0.013704808 + 61 1 0.005906321 -0.000811965 -0.005009318 + 62 1 -0.019727036 0.007811847 -0.008577373 + 63 1 -0.012392386 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-0.003380591 0.005284650 -0.000412138 + 109 1 0.003258891 0.018788264 -0.001128476 + 110 1 -0.002271039 0.005756407 -0.010940566 + 111 1 0.000906915 0.010439958 0.015534042 + 112 1 -0.001725948 -0.007154780 0.020701963 + 113 1 -0.002919542 -0.020343897 -0.007957587 + 114 1 0.026725941 0.000754367 0.038158859 + 115 1 0.002276905 -0.011176391 0.015755391 + 116 1 0.001010079 0.006382028 -0.003950779 + 117 1 -0.005411556 0.000106498 0.005686216 + 118 1 0.007669147 0.005733158 0.002187261 + 119 1 0.012025445 0.010563745 -0.019982289 + 120 1 -0.003819374 -0.005451351 0.003040935 + 121 16 -0.013589013 0.002053379 -0.003385546 + 122 16 0.030449205 -0.040450404 0.011955869 + 123 16 0.004808485 0.031666531 0.009101348 + 124 16 -0.285241072 0.093530972 0.029712405 + 125 16 219.870882556-1030.493229556 49.675652073 + 126 16 0.058669028 -0.526537829 0.491061869 + ------------------------------------------------------------------- + Cartesian Forces: Max 1030.950018993 RMS 76.752083007 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00001 0.00001 0.00010 0.00014 0.00037 + Eigenvalues --- 0.00193 0.00536 0.00590 0.00627 0.00727 + Eigenvalues --- 0.00781 0.00885 0.00934 0.00965 0.00985 + Eigenvalues --- 0.01030 0.01077 0.01097 0.01130 0.01140 + Eigenvalues --- 0.01163 0.01170 0.01236 0.01263 0.01315 + Eigenvalues --- 0.01376 0.01379 0.02100 0.02536 0.03827 + Eigenvalues --- 0.04088 0.04090 0.04094 0.04256 0.04286 + Eigenvalues --- 0.04292 0.04309 0.04313 0.04335 0.04353 + Eigenvalues --- 0.04476 0.04662 0.04689 0.04812 0.04885 + Eigenvalues --- 0.04909 0.04938 0.04986 0.05016 0.05023 + Eigenvalues --- 0.05052 0.05065 0.05069 0.05109 0.05256 + Eigenvalues --- 0.05281 0.05296 0.05310 0.05313 0.05323 + Eigenvalues --- 0.05325 0.05389 0.05416 0.05422 0.05464 + Eigenvalues --- 0.05541 0.05548 0.05562 0.05604 0.05644 + Eigenvalues --- 0.05680 0.05723 0.05818 0.06556 0.06654 + Eigenvalues --- 0.06703 0.06733 0.06749 0.06781 0.06808 + Eigenvalues --- 0.06825 0.06855 0.06877 0.06893 0.06929 + Eigenvalues --- 0.07011 0.07085 0.07159 0.07193 0.07215 + Eigenvalues --- 0.07230 0.07350 0.07889 0.09175 0.09387 + Eigenvalues --- 0.09471 0.09530 0.09634 0.09712 0.09751 + Eigenvalues --- 0.09843 0.09931 0.10240 0.10327 0.10437 + Eigenvalues --- 0.10629 0.10782 0.10919 0.11039 0.11182 + Eigenvalues --- 0.11242 0.11319 0.11352 0.11425 0.11814 + Eigenvalues --- 0.12214 0.12505 0.12768 0.12802 0.12920 + Eigenvalues --- 0.13161 0.13198 0.13315 0.13350 0.13421 + Eigenvalues --- 0.13484 0.13591 0.13727 0.13833 0.13943 + Eigenvalues --- 0.14110 0.14141 0.14206 0.14237 0.14264 + Eigenvalues --- 0.14382 0.14487 0.14683 0.14766 0.14820 + Eigenvalues --- 0.14913 0.15323 0.15612 0.15726 0.16007 + Eigenvalues --- 0.16028 0.16434 0.16446 0.16832 0.16866 + Eigenvalues --- 0.16992 0.17045 0.17123 0.17159 0.17357 + Eigenvalues --- 0.17570 0.17636 0.17662 0.17701 0.17719 + Eigenvalues --- 0.17880 0.17917 0.18072 0.18478 0.18774 + Eigenvalues --- 0.19030 0.19539 0.19550 0.19561 0.19635 + Eigenvalues --- 0.19752 0.19966 0.20013 0.20114 0.20141 + Eigenvalues --- 0.20315 0.20394 0.20635 0.20810 0.26705 + Eigenvalues --- 0.27348 0.27537 0.28019 0.28186 0.28344 + Eigenvalues --- 0.28423 0.28479 0.28679 0.29544 0.30758 + Eigenvalues --- 0.35371 0.39076 0.39512 0.40057 0.40498 + Eigenvalues --- 0.40682 0.41489 0.41525 0.41708 0.42594 + Eigenvalues --- 0.42813 0.48376 0.56927 0.57166 0.57787 + Eigenvalues --- 0.58602 0.59653 0.60251 0.60350 0.60999 + Eigenvalues --- 0.61428 0.61649 0.61853 0.62069 0.70489 + Eigenvalues --- 0.73830 0.74761 0.75958 0.76130 0.76246 + Eigenvalues --- 0.76538 0.76793 0.77330 0.77819 0.77961 + Eigenvalues --- 0.78185 0.79261 0.79350 0.81692 0.82078 + Eigenvalues --- 0.82222 0.82702 0.83624 0.83638 0.83682 + Eigenvalues --- 0.86082 0.86280 0.86332 0.86998 0.87349 + Eigenvalues --- 0.87527 0.87631 0.87779 0.88170 0.89192 + Eigenvalues --- 0.89469 0.90502 0.91813 0.93179 0.93404 + Eigenvalues --- 0.94523 0.94959 0.95181 0.95317 0.96660 + Eigenvalues --- 0.97521 0.97676 0.98487 0.99077 0.99301 + Eigenvalues --- 0.99632 0.99688 0.99754 0.99891 1.00164 + Eigenvalues --- 1.00731 1.00862 1.02079 1.02925 1.03499 + Eigenvalues --- 1.03841 1.03937 1.05074 1.05164 1.05595 + Eigenvalues --- 1.05781 1.07134 1.07212 1.07435 1.07441 + Eigenvalues --- 1.07827 1.07866 1.07953 1.09912 1.10173 + Eigenvalues --- 1.10573 1.11100 1.12852 1.13575 1.14672 + Eigenvalues --- 1.15082 1.15221 1.16206 1.16308 1.17752 + Eigenvalues --- 1.19788 1.22690 1.23258 1.24848 1.25258 + Eigenvalues --- 1.26158 1.29301 1.68124 3.27748 8.85682 + Eigenvalues --- 34.66996 36.28132 + Eigenvalue 1 is -5.11D-15 should be greater than 0.000000 Eigenvector: + Z34 Y34 Z3 X34 X114 + 1 0.66043 -0.46336 0.21821 -0.15867 0.09893 + X115 X31 X54 X116 X32 + 1 0.09893 0.09893 0.09893 0.09893 0.09893 + Eigenvalue 2 is -2.44D-15 should be greater than 0.000000 Eigenvector: + Y34 Z3 X3 X34 Z54 + 1 0.38922 0.30566 -0.27367 -0.22830 -0.17516 + Z114 Z115 Z31 Z119 Z118 + 1 -0.17516 -0.17516 -0.17516 -0.17516 -0.17516 + Eigenvalue 3 is -1.67D-15 should be greater than 0.000000 Eigenvector: + Y58 Y59 Z107 Z106 Z27 + 1 0.16222 0.13623 0.12479 0.12479 0.12479 + Z49 Z105 Z50 Z26 Z104 + 1 0.12479 0.12479 0.12479 0.12479 0.12479 + Eigenvalue 4 is -1.67D-15 should be greater than 0.000000 Eigenvector: + Y34 X34 X3 Z61 Z36 + 1 0.18279 -0.18220 0.14280 0.11002 0.11002 + Z4 Z60 Z62 Z64 Z5 + 1 0.11002 0.11002 0.11002 0.11002 0.11002 + Eigenvalue 5 is -1.55D-15 should be greater than 0.000000 Eigenvector: + Y3 X3 Z3 X58 Y58 + 1 0.32916 0.13844 -0.13268 -0.13197 0.12697 + Z34 Y59 X126 X125 X124 + 1 0.12662 0.11562 0.10177 0.10177 0.10177 + Eigenvalue 6 is -1.44D-15 should be greater than 0.000000 Eigenvector: + X3 X34 Y114 Y117 Y31 + 1 0.21612 0.18306 -0.12988 -0.12988 -0.12988 + Y115 Y32 Y116 Y54 Y119 + 1 -0.12988 -0.12988 -0.12988 -0.12988 -0.12988 + Eigenvalue 7 is -1.11D-15 should be greater than 0.000000 Eigenvector: + Y74 Y75 Y72 Y73 Y11 + 1 0.15813 0.15813 0.15813 0.15813 0.15813 + Y10 Y39 Y40 Y12 Y76 + 1 0.15813 0.15813 0.15813 0.15813 0.15813 + Eigenvalue 8 is -1.11D-15 should be greater than 0.000000 Eigenvector: + X34 X121 X122 X123 X55 + 1 0.35187 -0.11154 -0.11154 -0.11154 -0.11154 + X124 X125 X126 Z85 Z84 + 1 -0.11154 -0.11154 -0.11154 0.10618 0.10618 + Eigenvalue 9 is -1.11D-15 should be greater than 0.000000 Eigenvector: + Y58 Y59 Y2 Y3 Z34 + 1 0.26627 0.23364 0.18969 -0.17034 -0.15974 + X34 X58 X126 X125 X124 + 1 0.13276 -0.12606 -0.11335 -0.11335 -0.11335 + Eigenvalue 10 is -9.99D-16 should be greater than 0.000000 Eigenvector: + X3 Y111 Y51 Y29 Y110 + 1 0.14856 0.12122 0.12122 0.12122 0.12122 + Y113 Y30 Y112 Y108 Y28 + 1 0.12122 0.12122 0.12122 0.12122 0.12122 + Eigenvalue 11 is -7.77D-16 should be greater than 0.000000 Eigenvector: + Y58 Y59 X59 X3 X1 + 1 0.17953 0.15470 0.14531 0.13389 0.12221 + Y2 X56 X57 Z56 X2 + 1 0.12126 0.10976 0.10935 -0.10197 0.10161 + Eigenvalue 12 is -7.77D-16 should be greater than 0.000000 Eigenvector: + X3 X34 Y58 Y34 Y56 + 1 0.41449 -0.18483 0.15126 0.13634 -0.13400 + Y59 X59 Z67 Z7 Z66 + 1 0.12158 0.11632 -0.09342 -0.09342 -0.09342 + Eigenvalue 13 is -5.55D-16 should be greater than 0.000000 Eigenvector: + X34 X64 X6 X65 X36 + 1 0.25601 -0.14960 -0.14960 -0.14960 -0.14960 + X35 X62 X61 X4 X5 + 1 -0.14960 -0.14960 -0.14960 -0.14960 -0.14960 + Eigenvalue 14 is -4.44D-16 should be greater than 0.000000 Eigenvector: + X34 X58 X3 X2 X57 + 1 0.21443 -0.20993 -0.18213 -0.18120 -0.17815 + X56 X1 X59 Z34 Z67 + 1 -0.17798 -0.17307 -0.16396 -0.08124 -0.08065 + Eigenvalue 15 is -3.33D-16 should be greater than 0.000000 Eigenvector: + X3 Y58 Y59 Y2 Y1 + 1 0.22796 -0.20056 -0.19676 -0.19163 -0.17409 + Y57 Y56 X34 X110 X109 + 1 -0.17165 -0.16401 -0.10592 -0.10350 -0.10350 + Eigenvalue 16 is -3.33D-16 should be greater than 0.000000 Eigenvector: + Y105 Y104 Y26 Y49 Y107 + 1 0.15486 0.15486 0.15486 0.15486 0.15486 + Y102 Y27 Y25 Y106 Y103 + 1 0.15486 0.15486 0.15486 0.15486 0.15486 + Eigenvalue 17 is -3.33D-16 should be greater than 0.000000 Eigenvector: + X3 Y56 Y34 Y57 Y1 + 1 0.46070 0.19493 0.18646 0.15999 0.14884 + Y41 Y82 Y80 Y83 Y81 + 1 -0.11738 -0.11738 -0.11738 -0.11738 -0.11738 + Eigenvalue 18 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X58 Y58 Y59 Y56 Z56 + 1 0.16761 -0.16588 -0.13592 0.12202 0.11947 + X92 X94 X91 X45 X20 + 1 0.10196 0.10196 0.10196 0.10196 0.10196 + Eigenvalue 19 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X3 Z56 Z57 Z58 Z1 + 1 0.21850 0.11916 0.11119 0.10663 0.10445 + Z85 Z16 Z44 Z84 Z88 + 1 0.09295 0.09295 0.09295 0.09295 0.09295 + Eigenvalue 20 is 0.00D+00 Eigenvector: + X3 Y58 Z71 Z70 Z37 + 1 0.19699 -0.15384 -0.13542 -0.13542 -0.13542 + Z9 Z69 Z8 Z68 Z38 + 1 -0.13542 -0.13542 -0.13542 -0.13542 -0.13542 + Eigenvalue 21 is 0.00D+00 Eigenvector: + Y56 Y57 Y1 Z59 X59 + 1 0.39316 0.29728 0.26667 -0.17013 -0.15205 + X1 X3 Y82 Y83 Y41 + 1 -0.10765 0.10190 0.09480 0.09480 0.09480 + Eigenvalue 22 is 2.22D-16 Eigenvector: + X34 Z59 Z2 Z1 Z58 + 1 0.20907 0.12861 0.12353 0.12043 0.11986 + Z57 X59 Z56 X1 X56 + 1 0.11868 0.11700 0.11661 0.11417 0.11265 + Eigenvalue 23 is 2.22D-16 Eigenvector: + Z59 Z2 Z1 Z58 Z57 + 1 0.19283 0.18626 0.18226 0.18153 0.18000 + Z56 Y34 Z101 Z47 Z99 + 1 0.17733 0.12059 0.09598 0.09598 0.09598 + Eigenvalue 24 is 4.44D-16 Eigenvector: + X3 Y58 Y59 Y65 Y64 + 1 0.14600 -0.14326 -0.12622 -0.11791 -0.11791 + Y36 Y6 Y35 Y4 Y60 + 1 -0.11791 -0.11791 -0.11791 -0.11791 -0.11791 + Eigenvalue 25 is 6.66D-16 Eigenvector: + X34 X83 X81 X41 X15 + 1 0.22601 -0.14057 -0.14057 -0.14057 -0.14057 + X78 X14 X82 X13 X42 + 1 -0.14057 -0.14057 -0.14057 -0.14057 -0.14057 + Eigenvalue 26 is 6.66D-16 Eigenvector: + X58 Y58 X72 X77 X40 + 1 0.15519 -0.11874 0.11753 0.11753 0.11753 + X10 X12 X73 X75 X76 + 1 0.11753 0.11753 0.11753 0.11753 0.11753 + Eigenvalue 27 is 6.66D-16 Eigenvector: + Z56 Y56 X86 X87 X84 + 1 0.13976 0.12912 0.12802 0.12802 0.12802 + X17 X85 X16 X43 X44 + 1 0.12802 0.12802 0.12802 0.12802 0.12802 + Eigenvalue 28 is 6.66D-16 Eigenvector: + Y44 Y89 Y88 Y84 Y18 + 1 0.12844 0.12844 0.12844 0.12844 0.12844 + Y16 Y85 Y43 Y17 Y87 + 1 0.12844 0.12844 0.12844 0.12844 0.12844 + Eigenvalue 29 is 8.88D-16 Eigenvector: + Y56 Y57 Y1 Z46 Z91 + 1 0.18855 0.16484 0.15728 0.11368 0.11368 + Z94 Z19 Z90 Z21 Z95 + 1 0.11368 0.11368 0.11368 0.11368 0.11368 + Eigenvalue 30 is 8.88D-16 Eigenvector: + X34 Z34 X91 X92 X19 + 1 0.29668 -0.15660 -0.14411 -0.14411 -0.14411 + X20 X46 X45 X94 X90 + 1 -0.14411 -0.14411 -0.14411 -0.14411 -0.14411 + Eigenvalue 31 is 1.11D-15 Eigenvector: + X34 Y34 Z34 Z121 Z122 + 1 0.40539 -0.16736 0.13908 0.13570 0.13570 + Z123 Z124 Z55 Z125 Z126 + 1 0.13570 0.13570 0.13570 0.13570 0.13570 + Eigenvalue 32 is 1.33D-15 Eigenvector: + X3 Y3 Y56 Y57 Y1 + 1 0.21565 -0.13893 -0.13491 -0.12908 -0.12722 + Y2 Y59 Z3 Y58 Y74 + 1 -0.11386 -0.10995 0.10968 -0.10705 0.09579 + Eigenvalue 33 is 1.33D-15 Eigenvector: + X3 Z59 Z2 Y3 Z1 + 1 0.17350 0.13404 0.12482 -0.11988 0.11920 + Z58 Z57 X58 Z56 X99 + 1 0.11817 0.11602 -0.11380 0.11227 0.10451 + Eigenvalue 34 is 1.55D-15 Eigenvector: + Z3 Y34 Y3 X34 Y121 + 1 0.55508 0.26775 -0.24302 0.22585 0.19732 + Y123 Y122 Y124 Y126 Y55 + 1 0.19732 0.19732 0.19732 0.19732 0.19732 + Eigenvalue 35 is 2.22D-15 Eigenvector: + Z3 Y34 Z116 Z53 Z117 + 1 0.38005 0.20113 0.14524 0.14524 0.14524 + Z32 Z33 Z118 Z119 Z31 + 1 0.14524 0.14524 0.14524 0.14524 0.14524 + Eigenvalue 36 is 2.89D-15 Eigenvector: + Y3 Z34 Y34 X34 X122 + 1 0.67845 0.30603 0.26678 0.18346 -0.11127 + X121 X123 X55 X124 X125 + 1 -0.11127 -0.11127 -0.11127 -0.11127 -0.11127 + Eigenvalue 37 is 1.59D-07 Eigenvector: + X79 Y80 X83 Z80 Z83 + 1 0.39504 0.31436 -0.31156 0.30050 -0.25804 + Y81 Y42 X13 Y14 X81 + 1 0.23383 -0.21220 0.17495 0.17259 -0.16929 + Eigenvalue 38 is 2.00D-07 Eigenvector: + X91 X95 Y93 Y92 X94 + 1 0.38228 -0.33383 -0.33009 -0.31766 -0.28892 + Y94 X90 Y46 Y20 X21 + 1 0.24923 0.24702 0.23904 -0.20755 -0.20556 + Eigenvalue 39 is 2.32D-07 Eigenvector: + X112 Z108 Z109 Z52 Z51 + 1 0.33102 -0.32827 -0.30330 -0.29627 0.29461 + Z110 X108 Z111 X111 Z28 + 1 0.28641 -0.28465 0.26651 -0.24684 -0.20803 + Eigenvalue 40 is 2.57D-07 Eigenvector: + Z103 Z107 Z106 Y104 Y102 + 1 0.39744 -0.38498 -0.33213 -0.31087 0.25877 + Z102 Z27 Y50 Z25 Y49 + 1 0.23729 -0.23559 0.20678 0.19758 -0.19442 + Eigenvalue 41 is 4.02D-07 Eigenvector: + Y119 Y116 X115 Y115 X117 + 1 0.40062 -0.37381 0.33589 -0.25708 -0.24932 + X54 X114 X53 X116 X31 + 1 0.22469 0.22468 -0.20732 -0.18873 0.17822 + Eigenvalue 42 is 4.55D-07 Eigenvector: + Y64 Z61 Y60 Z35 Y63 + 1 0.39482 -0.34685 -0.28327 0.26283 -0.25129 + Z63 X64 Z36 Y6 Y65 + 1 0.24434 0.22966 -0.20924 0.19960 0.18805 + Eigenvalue 43 is 5.07D-07 Eigenvector: + Z56 X57 Z59 X58 Z58 + 1 0.51888 -0.42309 -0.35894 0.35242 -0.27485 + Z1 Y56 X2 Y58 Z2 + 1 0.19066 -0.18730 0.17414 0.16541 -0.13489 + Eigenvalue 44 is 5.54D-07 Eigenvector: + Z97 X101 X99 X100 X98 + 1 0.35202 -0.33484 0.33228 -0.32243 0.29452 + Z101 X24 X23 X48 Z47 + 1 -0.27616 -0.21270 0.18885 -0.17928 -0.17244 + Eigenvalue 45 is 5.86D-07 Eigenvector: + Z67 Y66 Z71 Y68 Z69 + 1 0.44509 0.35292 -0.31932 -0.30394 -0.28334 + Y37 Z38 Z7 Z37 Y67 + 1 -0.24153 0.20730 0.18710 -0.17824 0.16112 + Eigenvalue 46 is 6.48D-07 Eigenvector: + Z85 X86 X89 Z89 X44 + 1 0.41350 0.40686 -0.29901 -0.29340 -0.22285 + Z43 Z84 X17 Z16 X87 + 1 -0.20548 0.19661 0.19389 0.19336 0.18608 + Eigenvalue 47 is 6.78D-07 Eigenvector: + Y70 X69 Y67 Y71 X67 + 1 0.40435 0.31899 -0.30581 0.30514 -0.25249 + Y66 Y9 X38 Y68 Y7 + 1 -0.23968 0.23897 -0.23785 -0.21518 -0.17521 + Eigenvalue 48 is 6.87D-07 Eigenvector: + Z91 Y90 Z93 Z45 Z46 + 1 0.44007 -0.32094 -0.29841 -0.24638 0.23980 + Z95 Y92 Y45 Z19 Z90 + 1 -0.22574 0.21946 0.20575 0.20572 0.20245 + Eigenvalue 49 is 7.54D-07 Eigenvector: + Z105 X104 X102 Z106 X49 + 1 0.40795 -0.37141 0.37033 -0.32783 -0.28142 + X50 Z103 Z50 X25 X26 + 1 0.25817 -0.20000 -0.19444 0.16105 -0.15892 + Eigenvalue 50 is 7.77D-07 Eigenvector: + Y77 Y74 Y76 X73 Y12 + 1 0.43210 -0.38649 0.27111 -0.25873 0.24393 + X75 Z73 Y75 Y40 Y11 + 1 0.24260 -0.22266 -0.21224 0.20023 -0.19398 + Eigenvalue 51 is 8.10D-07 Eigenvector: + Y118 Y114 X117 Y117 Z116 + 1 0.37630 -0.35832 0.26094 -0.24952 0.23070 + X116 Z54 Z115 X54 Y53 + 1 0.21699 -0.21398 -0.21246 -0.20080 0.20032 + Eigenvalue 52 is 8.80D-07 Eigenvector: + X113 X112 Y109 Y111 X110 + 1 0.34214 0.27724 0.27471 -0.27380 -0.26926 + Z113 X111 Y52 Z109 X30 + 1 0.26029 -0.24515 0.21690 -0.21055 0.20819 + Eigenvalue 53 is 1.12D-06 Eigenvector: + Z92 Z94 Z95 Z93 Z21 + 1 0.39837 -0.37116 -0.34506 0.28801 -0.24111 + X90 Z20 Y94 Z46 X94 + 1 -0.23804 0.22432 0.21007 -0.20559 0.18125 + Eigenvalue 54 is 1.29D-06 Eigenvector: + Y62 X61 X65 Y60 Y65 + 1 0.43153 0.41261 -0.30055 -0.28162 -0.25552 + X35 X63 Y63 Y36 Y5 + 1 -0.24200 -0.22418 0.21761 -0.20198 0.19013 + Eigenvalue 55 is 1.31D-06 Eigenvector: + Y82 Y78 Y79 Z81 Y83 + 1 0.39813 -0.39150 -0.38001 -0.28752 0.26510 + Y41 Y13 Z79 Y15 Z83 + 1 0.24995 -0.24428 0.22422 0.21484 -0.19481 + Eigenvalue 56 is 1.37D-06 Eigenvector: + Y99 Y100 X98 X96 Z96 + 1 0.36705 -0.32602 -0.28670 0.26836 0.26788 + X99 X48 X47 X97 Y97 + 1 -0.26331 0.25792 -0.24753 0.21432 -0.21044 + Eigenvalue 57 is 1.45D-06 Eigenvector: + Z113 Y108 Y112 Z110 Z109 + 1 0.37262 -0.36609 0.35162 -0.27600 -0.25058 + X113 Z112 Z30 X110 Z111 + 1 -0.23368 0.22592 0.20054 0.19889 -0.17580 + Eigenvalue 58 is 1.60D-06 Eigenvector: + X78 X82 Y80 Y81 Z81 + 1 0.35963 -0.34030 -0.33038 -0.25346 0.24418 + Z80 Z82 X81 Y42 Y83 + 1 0.24333 -0.21807 0.21136 0.20644 0.19689 + Eigenvalue 59 is 1.80D-06 Eigenvector: + Z88 Y86 Z87 Z84 Y89 + 1 0.41442 -0.38034 -0.34342 -0.27715 0.24003 + X86 Y44 Y87 Y17 Z18 + 1 0.23810 0.22269 -0.20424 -0.18896 0.17358 + Eigenvalue 60 is 1.82D-06 Eigenvector: + X106 X107 X103 Y105 X104 + 1 0.44128 0.36716 -0.31930 0.30851 -0.27675 + X27 X102 Y103 Y106 X25 + 1 0.27645 -0.25424 -0.22632 -0.18170 -0.17806 + Eigenvalue 61 is 2.02D-06 Eigenvector: + Z75 Y72 Z76 Y74 Y39 + 1 0.40635 0.36784 -0.33901 -0.23069 -0.22974 + Y76 Z73 Z40 X74 Z74 + 1 -0.22945 -0.20949 -0.18747 -0.17784 0.17757 + Eigenvalue 62 is 2.10D-06 Eigenvector: + Y101 Y98 X96 X100 Y97 + 1 0.39661 -0.34722 0.34601 -0.26071 -0.25937 + X97 Z96 X101 X47 X22 + 1 0.23408 -0.22370 -0.22363 -0.20184 0.18546 + Eigenvalue 63 is 2.35D-06 Eigenvector: + X64 Z62 Z65 X63 X60 + 1 0.39006 0.37109 -0.36049 -0.27832 -0.25993 + Y64 X6 X65 Y63 Z61 + 1 -0.23532 0.19837 0.19204 0.17261 0.15314 + Eigenvalue 64 is 2.43D-06 Eigenvector: + X118 X119 X114 Z119 X33 + 1 0.44785 0.32054 -0.31765 0.29049 0.25610 + Z115 X116 X115 X117 Z116 + 1 -0.24599 -0.23204 -0.22624 -0.22395 -0.20976 + Eigenvalue 65 is 2.96D-06 Eigenvector: + Z77 Z73 Z72 Z76 Y72 + 1 0.39068 -0.34230 -0.31279 0.27035 0.26845 + X74 Z12 Y76 X77 Z39 + 1 0.24050 0.23256 -0.21614 -0.20834 0.19481 + Eigenvalue 66 is 5.05D-06 Eigenvector: + X88 X84 Y85 Y89 Y87 + 1 0.42824 -0.41190 0.39232 -0.28260 -0.25618 + X43 X18 X85 X87 X16 + 1 0.24012 0.22117 -0.19625 -0.18687 -0.18562 + Eigenvalue 67 is 6.77D-06 Eigenvector: + Z70 Z69 Y68 Z68 Z9 + 1 0.44034 -0.34188 -0.28122 -0.24739 0.23667 + X66 X68 Y71 Z66 Z38 + 1 0.23436 -0.22894 0.22215 -0.20882 0.20803 + Quadratic step=7.216D+02 exceeds max=3.000D-01 adjusted using Lamda=-4.938D+03. + Angle between NR and scaled steps= 86.61 degrees. + Angle between quadratic step and forces= 0.04 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000001 0.000008 0.000006 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 24.88883 -0.01637 0.00000 -0.00000 -0.00000 24.88882 + Y1 5.69165 -0.03272 0.00000 -0.00001 -0.00001 5.69164 + Z1 9.74186 -0.09335 0.00000 -0.00002 -0.00002 9.74184 + X2 22.89139 0.02973 0.00000 0.00001 0.00001 22.89139 + Y2 5.72077 -0.03669 0.00000 -0.00001 -0.00001 5.72076 + Z2 7.98322 0.03377 0.00000 0.00000 0.00001 7.98323 + X3 21.42212 -1.83789 0.00000 -0.00037 -0.00037 21.42175 + Y3 1.64160 -9.16457 0.00000 -0.00185 -0.00184 1.63976 + Z3 11.82131 -10.43163 0.00000 -0.00210 -0.00210 11.81922 + X4 18.30941 -0.00040 0.00000 -0.00000 -0.00000 18.30940 + Y4 -6.24706 0.01195 0.00000 -0.00000 0.00000 -6.24706 + Z4 23.30599 -0.00484 0.00000 -0.00001 -0.00000 23.30599 + X5 20.63921 0.03293 0.00000 0.00001 0.00001 20.63922 + Y5 -4.52873 -0.00001 0.00000 -0.00000 -0.00000 -4.52873 + Z5 23.21491 0.00184 0.00000 -0.00000 -0.00000 23.21491 + X6 18.10732 -0.02557 0.00000 -0.00001 -0.00001 18.10731 + Y6 -3.60994 -0.00195 0.00000 -0.00000 -0.00000 -3.60995 + Z6 19.80433 -0.05275 0.00000 -0.00002 -0.00001 19.80432 + X7 26.67159 -0.01384 0.00000 -0.00000 -0.00000 26.67159 + Y7 -1.43827 -0.00625 0.00000 -0.00001 -0.00000 -1.43827 + Z7 4.72197 -0.00888 0.00000 -0.00001 -0.00000 4.72197 + X8 26.22335 0.00071 0.00000 0.00000 -0.00000 26.22335 + Y8 0.47463 -0.00317 0.00000 -0.00001 -0.00000 0.47463 + Z8 2.53648 -0.01211 0.00000 -0.00001 -0.00000 2.53648 + X9 22.39968 -0.01246 0.00000 -0.00000 -0.00000 22.39968 + Y9 -0.93258 -0.00042 0.00000 -0.00001 -0.00000 -0.93258 + Z9 4.08168 -0.02141 0.00000 -0.00001 -0.00001 4.08167 + X10 18.23297 -0.06057 0.00000 -0.00001 -0.00001 18.23295 + Y10 -3.36730 -0.00860 0.00000 -0.00001 -0.00000 -3.36731 + Z10 11.41198 0.00569 0.00000 -0.00000 0.00000 11.41198 + X11 18.38645 0.01672 0.00000 0.00000 0.00000 18.38645 + Y11 -5.41936 -0.01227 0.00000 -0.00001 -0.00000 -5.41936 + Z11 9.38092 -0.00005 0.00000 -0.00000 -0.00000 9.38092 + X12 22.36415 0.03666 0.00000 0.00001 0.00001 22.36416 + Y12 -4.46542 -0.00276 0.00000 -0.00001 -0.00000 -4.46542 + Z12 10.91217 -0.01782 0.00000 -0.00001 -0.00000 10.91216 + X13 31.30936 0.01336 0.00000 0.00000 0.00000 31.30936 + Y13 -0.05027 0.00683 0.00000 -0.00000 0.00000 -0.05027 + Z13 12.43028 0.01927 0.00000 -0.00000 0.00000 12.43028 + X14 29.38524 -0.03821 0.00000 -0.00001 -0.00001 29.38523 + Y14 -0.55558 -0.02684 0.00000 -0.00001 -0.00001 -0.55559 + Z14 10.44145 -0.01756 0.00000 -0.00001 -0.00000 10.44145 + X15 33.30756 0.01786 0.00000 0.00000 0.00000 33.30756 + Y15 -0.49568 0.00533 0.00000 -0.00000 0.00000 -0.49568 + Z15 8.62123 -0.06245 0.00000 -0.00002 -0.00001 8.62122 + X16 26.99417 0.01216 0.00000 0.00000 0.00000 26.99417 + Y16 11.87413 0.02191 0.00000 0.00000 0.00000 11.87414 + Z16 16.11267 0.00109 0.00000 -0.00001 -0.00000 16.11267 + X17 25.08139 -0.01481 0.00000 -0.00000 -0.00000 25.08139 + Y17 11.13566 -0.00874 0.00000 -0.00001 -0.00000 11.13566 + Z17 14.09753 -0.01502 0.00000 -0.00001 -0.00000 14.09752 + X18 25.09443 0.01730 0.00000 0.00000 0.00000 25.09443 + Y18 8.15419 -0.02025 0.00000 -0.00001 -0.00000 8.15418 + Z18 17.26448 0.02733 0.00000 0.00000 0.00000 17.26449 + X19 32.99840 0.02571 0.00000 0.00000 0.00001 32.99840 + Y19 6.82272 -0.01476 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5.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 34.5 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 13 Scr= 2 + Normal termination of Gaussian 16 at Tue May 4 23:06:17 2021. diff --git a/tests/test_gaussian_log.py b/tests/test_gaussian_log.py index 039c1d6c8..f492fb18c 100644 --- a/tests/test_gaussian_log.py +++ b/tests/test_gaussian_log.py @@ -28,6 +28,15 @@ def setUp (self) : self.atom_numbs = [1, 4] self.nframes = 1 self.atom_types = [0, 1, 1, 1, 1] + +class TestGaussianLoadLargeForceLog(unittest.TestCase, TestGaussianLog): + def setUp (self) : + self.system = dpdata.LabeledSystem('gaussian/largeforce.gaussianlog', + fmt = 'gaussian/log') + self.atom_names = ['C','H','O','S'] + self.atom_numbs = [33 , 65, 22, 6] + self.nframes = 1 + self.atom_types = [0] * 33 + [2] * 22 + [1] * 65 + [3] * 6 class TestGaussianLoadMD(unittest.TestCase, TestGaussianLog): def setUp (self) :