Entering Gaussian System, Link 0=g09 Initial command: /usr/caen/gaussian-09revc/g09/l1.exe /tmp/Gau-106388.inp -scrdir=/tmp/ Entering Link 1 = /usr/caen/gaussian-09revc/g09/l1.exe PID= 106389. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Jun-2013 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=256MW %chk=RAP_KamaliTry.chk --------------------------------- #p opt freq hf/6-31g(d) formcheck --------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.0 (Enter /usr/caen/gaussian-09revc/g09/l101.exe) ------------------------------------------------- Gaussian optimization output to be used by R.E.D. ------------------------------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: N 2.042 1.751 -2.599 C 0.804 1.549 -3.148 H -0.047 1.364 -2.509 N 0.776 1.665 -4.443 C 2.09 1.966 -4.782 C 2.716 2.21 -6.01 N 2.072 2.189 -7.185 H 2.577 2.373 -8.04 H 1.083 1.989 -7.216 N 4.029 2.477 -5.991 H 4.889 2.595 -6.507 C 4.662 2.497 -4.822 H 5.72 2.71 -4.784 N 4.182 2.285 -3.61 C 2.86 2.018 -3.658 C 2.489 1.77 -1.199 H 3.265 1.046 -1.062 H 2.862 2.743 -0.957 H 1.665 1.536 -0.558 NAtoms= 19 NQM= 0 NQMF= 0 NMMI= 19 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= 14 12 1 14 12 12 14 1 1 14 AtmWgt= 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 NucSpn= 2 0 1 2 0 0 2 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 NMagM= 0.4037610 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 0.4037610 Atom 11 12 13 14 15 16 17 18 19 IAtWgt= 1 12 1 14 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 2 0 0 1 1 1 AtZEff= 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.1 (Enter /usr/caen/gaussian-09revc/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3693 estimate D2E/DX2 ! ! R2 R(1,15) 1.3645 estimate D2E/DX2 ! ! R3 R(1,16) 1.4698 estimate D2E/DX2 ! ! R4 R(2,3) 1.0802 estimate D2E/DX2 ! ! R5 R(2,4) 1.3005 estimate D2E/DX2 ! ! R6 R(4,5) 1.39 estimate D2E/DX2 ! ! R7 R(5,6) 1.3998 estimate D2E/DX2 ! ! R8 R(5,15) 1.3634 estimate D2E/DX2 ! ! R9 R(6,7) 1.3401 estimate D2E/DX2 ! ! R10 R(6,10) 1.34 estimate D2E/DX2 ! ! R11 R(7,8) 1.0099 estimate D2E/DX2 ! ! R12 R(7,9) 1.0095 estimate D2E/DX2 ! ! R13 R(10,11) 1.0098 estimate D2E/DX2 ! ! R14 R(10,12) 1.3295 estimate D2E/DX2 ! ! R15 R(12,13) 1.0799 estimate D2E/DX2 ! ! R16 R(12,14) 1.3207 estimate D2E/DX2 ! ! R17 R(14,15) 1.3495 estimate D2E/DX2 ! ! R18 R(16,17) 1.0701 estimate D2E/DX2 ! ! R19 R(16,18) 1.0698 estimate D2E/DX2 ! ! R20 R(16,19) 1.0699 estimate D2E/DX2 ! ! A1 A(2,1,15) 105.0527 estimate D2E/DX2 ! ! A2 A(2,1,16) 131.209 estimate D2E/DX2 ! ! A3 A(15,1,16) 123.6706 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0265 estimate D2E/DX2 ! ! A5 A(1,2,4) 113.9266 estimate D2E/DX2 ! ! A6 A(3,2,4) 125.9725 estimate D2E/DX2 ! ! A7 A(2,4,5) 103.9938 estimate D2E/DX2 ! ! A8 A(4,5,6) 132.4121 estimate D2E/DX2 ! ! A9 A(4,5,15) 109.9421 estimate D2E/DX2 ! ! A10 A(6,5,15) 117.6458 estimate D2E/DX2 ! ! A11 A(5,6,7) 123.4743 estimate D2E/DX2 ! ! A12 A(5,6,10) 117.4188 estimate D2E/DX2 ! ! A13 A(7,6,10) 119.1068 estimate D2E/DX2 ! ! A14 A(6,7,8) 119.9446 estimate D2E/DX2 ! ! A15 A(6,7,9) 120.0558 estimate D2E/DX2 ! ! A16 A(8,7,9) 119.9995 estimate D2E/DX2 ! ! A17 A(6,10,11) 148.2653 estimate D2E/DX2 ! ! A18 A(6,10,12) 118.8146 estimate D2E/DX2 ! ! A19 A(11,10,12) 92.4103 estimate D2E/DX2 ! ! A20 A(10,12,13) 120.0239 estimate D2E/DX2 ! ! A21 A(10,12,14) 129.1557 estimate D2E/DX2 ! ! A22 A(13,12,14) 110.8204 estimate D2E/DX2 ! ! A23 A(12,14,15) 110.802 estimate D2E/DX2 ! ! A24 A(1,15,5) 107.0848 estimate D2E/DX2 ! ! A25 A(1,15,14) 126.7521 estimate D2E/DX2 ! ! A26 A(5,15,14) 126.1631 estimate D2E/DX2 ! ! A27 A(1,16,17) 109.4965 estimate D2E/DX2 ! ! A28 A(1,16,18) 109.468 estimate D2E/DX2 ! ! A29 A(1,16,19) 109.4898 estimate D2E/DX2 ! ! A30 A(17,16,18) 109.485 estimate D2E/DX2 ! ! A31 A(17,16,19) 109.5014 estimate D2E/DX2 ! ! A32 A(18,16,19) 109.3866 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -177.0514 estimate D2E/DX2 ! ! D2 D(15,1,2,4) -0.0051 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -0.0319 estimate D2E/DX2 ! ! D4 D(16,1,2,4) 177.0143 estimate D2E/DX2 ! ! D5 D(2,1,15,5) 0.0061 estimate D2E/DX2 ! ! D6 D(2,1,15,14) 179.9617 estimate D2E/DX2 ! ! D7 D(16,1,15,5) -177.2998 estimate D2E/DX2 ! ! D8 D(16,1,15,14) 2.6557 estimate D2E/DX2 ! ! D9 D(2,1,16,17) 123.1013 estimate D2E/DX2 ! ! D10 D(2,1,16,18) -116.8683 estimate D2E/DX2 ! ! D11 D(2,1,16,19) 3.0374 estimate D2E/DX2 ! ! D12 D(15,1,16,17) -60.3577 estimate D2E/DX2 ! ! D13 D(15,1,16,18) 59.6727 estimate D2E/DX2 ! ! D14 D(15,1,16,19) 179.5784 estimate D2E/DX2 ! ! D15 D(1,2,4,5) 0.0019 estimate D2E/DX2 ! ! D16 D(3,2,4,5) 176.8417 estimate D2E/DX2 ! ! D17 D(2,4,5,6) -179.9813 estimate D2E/DX2 ! ! D18 D(2,4,5,15) 0.0022 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.0007 estimate D2E/DX2 ! ! D20 D(4,5,6,10) -179.9988 estimate D2E/DX2 ! ! D21 D(15,5,6,7) -179.9818 estimate D2E/DX2 ! ! D22 D(15,5,6,10) 0.0187 estimate D2E/DX2 ! ! D23 D(4,5,15,1) -0.0053 estimate D2E/DX2 ! ! D24 D(4,5,15,14) -179.9612 estimate D2E/DX2 ! ! D25 D(6,5,15,1) 179.9809 estimate D2E/DX2 ! ! D26 D(6,5,15,14) 0.025 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -179.9973 estimate D2E/DX2 ! ! D28 D(5,6,7,9) -0.0289 estimate D2E/DX2 ! ! D29 D(10,6,7,8) 0.0021 estimate D2E/DX2 ! ! D30 D(10,6,7,9) 179.9706 estimate D2E/DX2 ! ! D31 D(5,6,10,11) 168.6953 estimate D2E/DX2 ! ! D32 D(5,6,10,12) -0.0334 estimate D2E/DX2 ! ! D33 D(7,6,10,11) -11.3042 estimate D2E/DX2 ! ! D34 D(7,6,10,12) 179.9671 estimate D2E/DX2 ! ! D35 D(6,10,12,13) 179.9989 estimate D2E/DX2 ! ! D36 D(6,10,12,14) 0.0071 estimate D2E/DX2 ! ! D37 D(11,10,12,13) 5.905 estimate D2E/DX2 ! ! D38 D(11,10,12,14) -174.0869 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 0.0323 estimate D2E/DX2 ! ! D40 D(13,12,14,15) -179.9602 estimate D2E/DX2 ! ! D41 D(12,14,15,1) -179.9952 estimate D2E/DX2 ! ! D42 D(12,14,15,5) -0.0478 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 104 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.0 (Enter /usr/caen/gaussian-09revc/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.042000 1.751000 -2.599000 2 6 0 0.804000 1.549000 -3.148000 3 1 0 -0.047000 1.364000 -2.509000 4 7 0 0.776000 1.665000 -4.443000 5 6 0 2.090000 1.966000 -4.782000 6 6 0 2.716000 2.210000 -6.010000 7 7 0 2.072000 2.189000 -7.185000 8 1 0 2.577000 2.373000 -8.040000 9 1 0 1.083000 1.989000 -7.216000 10 7 0 4.029000 2.477000 -5.991000 11 1 0 4.889000 2.595000 -6.507000 12 6 0 4.662000 2.497000 -4.822000 13 1 0 5.720000 2.710000 -4.784000 14 7 0 4.182000 2.285000 -3.610000 15 6 0 2.860000 2.018000 -3.658000 16 6 0 2.489000 1.770000 -1.199000 17 1 0 3.265000 1.046000 -1.062000 18 1 0 2.862000 2.743000 -0.957000 19 1 0 1.665000 1.536000 -0.558000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.369251 0.000000 3 H 2.126450 1.080161 0.000000 4 N 2.238412 1.300486 2.123272 0.000000 5 C 2.194087 2.120764 3.177373 1.390006 0.000000 6 C 3.507118 3.504812 4.539481 2.552668 1.399784 7 N 4.606966 4.279579 5.199592 3.077784 2.413392 8 H 5.502508 5.268223 6.204468 4.084516 3.319244 9 H 4.721548 4.101227 4.880919 2.808693 2.634186 10 N 3.997613 4.398234 5.475114 3.692920 2.341479 11 H 4.908178 5.391124 6.470198 4.694866 3.347487 12 C 3.516055 4.311049 5.367340 3.992100 2.626546 13 H 4.384243 5.309564 6.343944 5.064725 3.705461 14 N 2.426289 3.487983 4.465969 3.560776 2.419051 15 C 1.364512 2.169608 3.193519 2.254748 1.363444 16 C 1.469752 2.585859 2.883094 3.670004 3.610472 17 H 2.086893 3.265107 3.628261 4.243753 4.008170 18 H 2.086295 3.234421 3.573881 4.203056 3.978736 19 H 2.086632 2.729394 2.601332 3.987504 4.267048 6 7 8 9 10 6 C 0.000000 7 N 1.340075 0.000000 8 H 2.041272 1.009904 0.000000 9 H 2.042049 1.009496 1.748848 0.000000 10 N 1.340007 2.310504 2.513468 3.227644 0.000000 11 H 2.262115 2.925749 2.782933 3.918616 1.009842 12 C 2.297962 3.519479 3.836421 4.335728 1.329530 13 H 3.282848 4.398198 4.538012 5.285474 2.090603 14 N 2.813322 4.152342 4.712607 4.763891 2.393624 15 C 2.364213 3.617999 4.405455 3.977177 2.649553 16 C 4.836409 6.015118 6.868088 6.182967 5.082786 17 H 5.112632 6.341989 7.136299 6.597127 5.189075 18 H 5.083130 6.302301 7.098381 6.550453 5.174341 19 H 5.593137 6.671521 7.583709 6.698724 5.999289 11 12 13 14 15 11 H 0.000000 12 C 1.703044 0.000000 13 H 1.916381 1.079897 0.000000 14 N 2.998092 1.320715 1.980996 0.000000 15 C 3.544936 2.198077 3.150609 1.349547 0.000000 16 C 5.883493 4.286792 4.916827 2.990718 2.499165 17 H 5.889380 4.265514 4.759118 2.977971 2.801433 18 H 5.910426 4.270684 4.776524 2.998428 2.796610 19 H 6.848814 5.299738 5.973305 4.026288 3.357134 16 17 18 19 16 C 0.000000 17 H 1.070103 0.000000 18 H 1.069777 1.747353 0.000000 19 H 1.069866 1.747603 1.746098 0.000000 Stoichiometry C6H8N5(2) Framework group C1[X(C6H8N5)] Deg. of freedom 51 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 7 0 1.819506 -0.157065 -0.020841 2 6 0 1.616839 -1.511233 -0.018292 3 1 0 2.460855 -2.184004 0.023702 4 7 0 0.363173 -1.856894 -0.008145 5 6 0 -0.319341 -0.645997 -0.003644 6 6 0 -1.683183 -0.331015 0.007228 7 7 0 -2.654854 -1.253826 0.016009 8 1 0 -3.622970 -0.966426 0.023628 9 1 0 -2.419783 -2.235571 0.014533 10 7 0 -2.016760 0.966807 0.008773 11 1 0 -2.735859 1.668875 -0.090110 12 6 0 -1.048074 1.877428 0.000696 13 1 0 -1.294768 2.928770 0.001751 14 7 0 0.260956 1.702414 -0.009267 15 6 0 0.568821 0.388454 -0.011459 16 6 0 3.055293 0.637143 0.026434 17 1 0 3.095202 1.286545 -0.823157 18 1 0 3.069872 1.220903 0.922779 19 1 0 3.901173 -0.017821 0.015386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1601483 1.0729590 0.7201033 Leave Link 202 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.0 (Enter /usr/caen/gaussian-09revc/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 181 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 613.6980511846 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Leave Link 301 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.0 (Enter /usr/caen/gaussian-09revc/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 Leave Link 302 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.1 (Enter /usr/caen/gaussian-09revc/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 23 17:59:37 2013, MaxMem= 268435456 cpu: 0.0 (Enter /usr/caen/gaussian-09revc/g09/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -504.545472865241 Initial guess 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) 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) 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) 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) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Leave Link 401 at Sun Jun 23 17:59:38 2013, MaxMem= 268435456 cpu: 0.7 (Enter /usr/caen/gaussian-09revc/g09/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 118880 IEndB= 118880 NGot= 268435456 MDV= 268366159 LenX= 268366159 LenY= 268332957 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -503.588701214469 DIIS: error= 5.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -503.588701214469 IErMin= 1 ErrMin= 5.04D-02 ErrMax= 5.04D-02 EMaxC= 1.00D-01 BMatC= 2.71D+00 BMatP= 2.71D+00 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.219 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.14D-03 MaxDP=1.50D-01 OVMax= 1.47D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.19D-03 CP: 9.72D-01 E= -503.786072650462 Delta-E= -0.197371435993 Rises=F Damp=T DIIS: error= 2.83D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -503.786072650462 IErMin= 2 ErrMin= 2.83D-02 ErrMax= 2.83D-02 EMaxC= 1.00D-01 BMatC= 6.40D-01 BMatP= 2.71D+00 IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 Coeff-Com: -0.745D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.535D+00 0.153D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=2.79D-03 MaxDP=7.28D-02 DE=-1.97D-01 OVMax= 5.59D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.16D-03 CP: 9.50D-01 1.75D+00 E= -503.973884526140 Delta-E= -0.187811875677 Rises=F Damp=F DIIS: error= 4.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -503.973884526140 IErMin= 3 ErrMin= 4.11D-03 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 6.40D-01 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-02 Coeff-Com: -0.138D+00 0.236D+00 0.902D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.132D+00 0.227D+00 0.906D+00 Gap= 0.253 Goal= None Shift= 0.000 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=5.70D-04 MaxDP=2.14D-02 DE=-1.88D-01 OVMax= 4.73D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.96D-04 CP: 9.48D-01 1.83D+00 1.10D+00 E= -503.980203727784 Delta-E= -0.006319201644 Rises=F Damp=F DIIS: error= 2.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -503.980203727784 IErMin= 4 ErrMin= 2.34D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 3.85D-03 BMatP= 1.61D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: -0.543D-02-0.736D-02 0.250D+00 0.763D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.531D-02-0.718D-02 0.244D+00 0.769D+00 Gap= 0.264 Goal= None Shift= 0.000 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.35D-04 MaxDP=1.59D-02 DE=-6.32D-03 OVMax= 3.68D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.99D-04 CP: 9.47D-01 1.84D+00 1.22D+00 1.31D+00 E= -503.982737986891 Delta-E= -0.002534259107 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -503.982737986891 IErMin= 5 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 3.85D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.277D-01-0.407D-01-0.270D+00-0.260D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D-01-0.401D-01-0.266D+00-0.255D+00 0.153D+01 Gap= 0.280 Goal= None Shift= 0.000 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=5.57D-04 MaxDP=2.72D-02 DE=-2.53D-03 OVMax= 6.80D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 9.46D-01 1.84D+00 1.34D+00 2.12D+00 2.25D+00 E= -503.985733461855 Delta-E= -0.002995474964 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -503.985733461855 IErMin= 6 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 6.66D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.141D-02 0.496D-02-0.291D-02-0.166D+00-0.196D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.139D-02 0.489D-02-0.288D-02-0.164D+00-0.194D+00 0.136D+01 Gap= 0.291 Goal= None Shift= 0.000 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=1.98D-02 DE=-3.00D-03 OVMax= 5.90D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 1.01D-04 CP: 9.45D-01 1.84D+00 1.41D+00 2.67D+00 3.00D+00 CP: 2.27D+00 E= -503.987483590872 Delta-E= -0.001750129017 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -503.987483590872 IErMin= 6 ErrMin= 1.33D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 6.66D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.113D-01 0.155D-01 0.147D+00 0.118D+00-0.633D+00 0.248D+00 Coeff-Com: 0.112D+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: -0.111D-01 0.153D-01 0.146D+00 0.117D+00-0.625D+00 0.245D+00 Coeff: 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=1.31D-02 DE=-1.75D-03 OVMax= 4.19D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 9.35D-05 CP: 9.45D-01 1.83D+00 1.44D+00 2.98D+00 3.00D+00 CP: 3.00D+00 2.40D+00 E= -503.988500694927 Delta-E= -0.001017104056 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -503.988500694927 IErMin= 8 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 4.37D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.733D-02-0.140D-01-0.266D-01 0.632D-01 0.376D+00-0.752D+00 Coeff-Com: -0.576D+00 0.192D+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 0.100D+01 Coeff: 0.725D-02-0.138D-01-0.262D-01 0.625D-01 0.372D+00-0.743D+00 Coeff: -0.569D+00 0.191D+01 Gap= 0.299 Goal= None Shift= 0.000 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=1.74D-02 DE=-1.02D-03 OVMax= 5.57D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 2.45D-04 CP: 9.44D-01 1.82D+00 1.47D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -503.989670510896 Delta-E= -0.001169815969 Rises=F Damp=F DIIS: error= 9.67D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -503.989670510896 IErMin= 9 ErrMin= 9.67D-04 ErrMax= 9.67D-04 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.67D-03 Coeff-Com: 0.117D-01-0.181D-01-0.112D+00-0.907D-01 0.578D+00-0.111D+00 Coeff-Com: -0.104D+01-0.231D+00 0.201D+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 0.100D+01 Coeff: 0.116D-01-0.179D-01-0.111D+00-0.899D-01 0.572D+00-0.110D+00 Coeff: -0.103D+01-0.228D+00 0.200D+01 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=5.61D-04 MaxDP=2.37D-02 DE=-1.17D-03 OVMax= 7.58D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 2.70D-04 CP: 9.42D-01 1.81D+00 1.51D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.61D+00 E= -503.990899996966 Delta-E= -0.001229486070 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -503.990899996966 IErMin=10 ErrMin= 6.04D-04 ErrMax= 6.04D-04 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: -0.269D-02 0.446D-02 0.278D-01-0.206D-02-0.109D+00 0.274D+00 Coeff-Com: 0.323D+00-0.950D+00 0.955D-01 0.134D+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 0.100D+01 Coeff: -0.268D-02 0.443D-02 0.277D-01-0.205D-02-0.108D+00 0.272D+00 Coeff: 0.321D+00-0.944D+00 0.949D-01 0.134D+01 Gap= 0.306 Goal= None Shift= 0.000 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=1.00D-02 DE=-1.23D-03 OVMax= 3.36D-02 Cycle 11 Pass 0 IDiag 1: RMSU= 9.24D-05 CP: 9.42D-01 1.80D+00 1.52D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.45D+00 E= -503.991338812803 Delta-E= -0.000438815837 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -503.991338812803 IErMin=11 ErrMin= 4.72D-04 ErrMax= 4.72D-04 EMaxC= 1.00D-01 BMatC= 9.15D-05 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: -0.590D-02 0.903D-02 0.613D-01 0.458D-01-0.265D+00 0.110D+00 Coeff-Com: 0.555D+00-0.305D+00-0.775D+00 0.589D+00 0.980D+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: -0.587D-02 0.899D-02 0.610D-01 0.455D-01-0.264D+00 0.110D+00 Coeff: 0.553D+00-0.304D+00-0.772D+00 0.586D+00 0.981D+00 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=7.73D-03 DE=-4.39D-04 OVMax= 2.64D-02 Cycle 12 Pass 0 IDiag 1: RMSU= 4.34D-05 CP: 9.41D-01 1.79D+00 1.53D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.80D+00 CP: 2.36D+00 E= -503.991633886765 Delta-E= -0.000295073962 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -503.991633886765 IErMin=12 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 9.15D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.600D-03-0.169D-02 0.488D-02 0.375D-01 0.583D-01-0.230D+00 Coeff-Com: -0.260D-01 0.492D+00-0.200D+00-0.343D+00-0.751D+00 0.196D+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: 0.597D-03-0.169D-02 0.486D-02 0.373D-01 0.581D-01-0.230D+00 Coeff: -0.259D-01 0.490D+00-0.199D+00-0.341D+00-0.748D+00 0.195D+01 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=6.21D-03 DE=-2.95D-04 OVMax= 1.98D-02 Cycle 13 Pass 0 IDiag 1: RMSU= 5.90D-05 CP: 9.41D-01 1.79D+00 1.54D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.05D+00 CP: 3.00D+00 1.34D+00 E= -503.991899445410 Delta-E= -0.000265558645 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -503.991899445410 IErMin=13 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 6.61D-05 BMatP= 6.87D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: 0.165D-02-0.286D-02-0.104D-01 0.123D-02 0.774D-01-0.429D-01 Coeff-Com: -0.102D+00-0.807D-01 0.250D+00 0.221D+00-0.106D+01 0.316D+00 Coeff-Com: 0.143D+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: 0.165D-02-0.285D-02-0.103D-01 0.123D-02 0.771D-01-0.427D-01 Coeff: -0.101D+00-0.804D-01 0.249D+00 0.220D+00-0.105D+01 0.315D+00 Coeff: 0.143D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=7.66D-03 DE=-2.66D-04 OVMax= 2.48D-02 Cycle 14 Pass 0 IDiag 1: RMSU= 5.25D-05 CP: 9.40D-01 1.78D+00 1.54D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.37D+00 CP: 3.00D+00 2.13D+00 2.82D+00 E= -503.992179313367 Delta-E= -0.000279867957 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -503.992179313367 IErMin=14 ErrMin= 3.56D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 6.61D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: -0.189D-02 0.309D-02 0.195D-01-0.677D-02-0.722D-01 0.189D+00 Coeff-Com: 0.219D+00-0.588D+00 0.109D+00 0.557D+00 0.958D+00-0.284D+01 Coeff-Com: -0.653D+00 0.311D+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: -0.188D-02 0.308D-02 0.194D-01-0.675D-02-0.720D-01 0.188D+00 Coeff: 0.218D+00-0.586D+00 0.108D+00 0.555D+00 0.955D+00-0.283D+01 Coeff: -0.651D+00 0.310D+01 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=3.96D-04 MaxDP=1.60D-02 DE=-2.80D-04 OVMax= 4.34D-02 Cycle 15 Pass 0 IDiag 1: RMSU= 2.44D-04 CP: 9.39D-01 1.77D+00 1.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.89D+00 CP: 3.00D+00 2.66D+00 3.00D+00 2.02D+00 E= -503.992733389209 Delta-E= -0.000554075842 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -503.992733389209 IErMin=15 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 5.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.242D-02 0.320D-02 0.378D-01 0.225D-01-0.823D-01-0.449D-01 Coeff-Com: 0.196D+00 0.217D+00-0.554D+00-0.721D-01 0.812D+00 0.361D+00 Coeff-Com: -0.263D+01 0.107D+01 0.166D+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: -0.241D-02 0.319D-02 0.377D-01 0.224D-01-0.821D-01-0.448D-01 Coeff: 0.195D+00 0.216D+00-0.552D+00-0.719D-01 0.809D+00 0.360D+00 Coeff: -0.262D+01 0.107D+01 0.166D+01 Gap= 0.306 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=4.37D-04 MaxDP=1.67D-02 DE=-5.54D-04 OVMax= 5.13D-02 Cycle 16 Pass 0 IDiag 1: RMSU= 1.57D-04 CP: 9.38D-01 1.75D+00 1.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.09D+00 E= -503.993216115475 Delta-E= -0.000482726265 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -503.993216115475 IErMin=16 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.754D-03 0.547D-03 0.244D-01 0.595D-02-0.236D-01-0.404D-01 Coeff-Com: 0.679D-01 0.199D+00-0.358D+00 0.148D-01 0.250D+00 0.408D+00 Coeff-Com: -0.124D+01 0.368D+00 0.611D+00 0.713D+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: -0.752D-03 0.546D-03 0.243D-01 0.593D-02-0.236D-01-0.403D-01 Coeff: 0.677D-01 0.198D+00-0.357D+00 0.148D-01 0.249D+00 0.407D+00 Coeff: -0.124D+01 0.367D+00 0.609D+00 0.713D+00 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=2.87D-03 DE=-4.83D-04 OVMax= 9.06D-03 Cycle 17 Pass 0 IDiag 1: RMSU= 1.71D-05 CP: 9.38D-01 1.75D+00 1.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.26D+00 CP: 1.23D+00 E= -503.993295211480 Delta-E= -0.000079096005 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -503.993295211480 IErMin=17 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.590D-03 0.765D-03 0.109D-01 0.372D-02-0.191D-01 0.628D-01 Coeff-Com: 0.839D-01-0.197D+00-0.371D-01 0.222D+00 0.506D+00-0.110D+01 Coeff-Com: -0.662D+00 0.136D+01-0.137D+00-0.168D+01 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: 0.000D+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: -0.589D-03 0.763D-03 0.109D-01 0.371D-02-0.190D-01 0.626D-01 Coeff: 0.837D-01-0.196D+00-0.370D-01 0.222D+00 0.505D+00-0.110D+01 Coeff: -0.661D+00 0.136D+01-0.136D+00-0.167D+01 0.258D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=7.57D-03 DE=-7.91D-05 OVMax= 2.35D-02 Cycle 18 Pass 0 IDiag 1: RMSU= 1.60D-05 CP: 9.37D-01 1.74D+00 1.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.70D+00 CP: 1.84D+00 3.00D+00 E= -503.993488894538 Delta-E= -0.000193683058 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -503.993488894538 IErMin=18 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 3.00D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.125D-02 0.176D-02 0.177D-01 0.115D-01-0.444D-01 0.454D-01 Coeff-Com: 0.118D+00-0.882D-01-0.158D+00 0.124D+00 0.660D+00-0.884D+00 Coeff-Com: -0.125D+01 0.154D+01 0.362D+00-0.168D+01 0.109D+01 0.114D+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: -0.125D-02 0.176D-02 0.177D-01 0.115D-01-0.443D-01 0.452D-01 Coeff: 0.118D+00-0.880D-01-0.157D+00 0.124D+00 0.658D+00-0.882D+00 Coeff: -0.125D+01 0.154D+01 0.361D+00-0.168D+01 0.109D+01 0.113D+01 Gap= 0.306 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=4.78D-03 DE=-1.94D-04 OVMax= 1.23D-02 Cycle 19 Pass 0 IDiag 1: RMSU= 1.89D-05 CP: 9.37D-01 1.74D+00 1.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.92D+00 CP: 2.14D+00 3.00D+00 2.88D+00 E= -503.993597531748 Delta-E= -0.000108637210 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -503.993597531748 IErMin=18 ErrMin= 2.54D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 2.98D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.924D-03 0.142D-02 0.917D-02 0.102D-01-0.265D-01 0.537D-01 Coeff-Com: 0.110D+00-0.177D+00 0.817D-02 0.679D-01 0.838D+00-0.149D+01 Coeff-Com: -0.895D+00 0.176D+01 0.197D+00-0.276D+01 0.218D+01 0.321D+01 Coeff-Com: -0.210D+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: -0.921D-03 0.142D-02 0.915D-02 0.101D-01-0.265D-01 0.535D-01 Coeff: 0.110D+00-0.176D+00 0.815D-02 0.677D-01 0.836D+00-0.149D+01 Coeff: -0.893D+00 0.176D+01 0.197D+00-0.275D+01 0.218D+01 0.321D+01 Coeff: -0.209D+01 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=8.44D-03 DE=-1.09D-04 OVMax= 2.42D-02 Cycle 20 Pass 0 IDiag 1: Restarting incremental Fock formation. E= -503.993397605320 Delta-E= 0.000199926428 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -503.993397605320 IErMin= 1 ErrMin= 2.64D-04 ErrMax= 2.64D-04 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 3.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=1.92D-03 DE= 2.00D-04 OVMax= 6.20D-03 Cycle 21 Pass 0 IDiag 1: RMSU= 4.44D-05 CP: 1.00D+00 E= -503.993444229781 Delta-E= -0.000046624461 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -503.993444229781 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 3.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.259D+00 0.741D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.259D+00 0.741D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=1.61D-03 DE=-4.66D-05 OVMax= 4.34D-03 Cycle 22 Pass 0 IDiag 1: RMSU= 8.66D-06 CP: 1.00D+00 1.64D+00 E= -503.993476436470 Delta-E= -0.000032206689 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -503.993476436470 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: -0.132D+00 0.229D+00 0.902D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.131D+00 0.229D+00 0.903D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=2.04D-03 DE=-3.22D-05 OVMax= 5.85D-03 Cycle 23 Pass 0 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 2.55D+00 1.87D+00 E= -503.993520826266 Delta-E= -0.000044389796 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -503.993520826266 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.575D-01 0.261D+00-0.301D+00 0.982D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.574D-01 0.260D+00-0.300D+00 0.982D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.32D-03 DE=-4.44D-05 OVMax= 3.53D-03 Cycle 24 Pass 0 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 3.00D+00 2.49D+00 2.08D+00 E= -503.993549154350 Delta-E= -0.000028328084 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -503.993549154350 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.775D-01 0.171D+00 0.196D+00 0.190D+01-0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.773D-01 0.171D+00 0.195D+00 0.189D+01-0.118D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=1.49D-03 DE=-2.83D-05 OVMax= 3.93D-03 Cycle 25 Pass 0 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 2.48D+00 1.78D+00 5.15D-01 -3.20D-02 E= -503.993516333938 Delta-E= 0.000032820412 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -503.993549154350 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.367D+00 0.394D+00-0.234D+01 0.325D+01-0.763D+01 0.696D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.367D+00 0.394D+00-0.234D+01 0.325D+01-0.763D+01 0.696D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=7.75D-03 DE= 3.28D-05 OVMax= 2.00D-02 Cycle 26 Pass 0 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 -6.38D-01 -1.96D+00 -3.00D+00 -9.42D-01 CP: 3.00D+00 E= -503.993345475463 Delta-E= 0.000170858475 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -503.993549154350 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Large coefficients: NSaved= 7 BigCof= 11.85 CofMax= 10.00 Det=-4.05D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 11.88 CofMax= 10.00 Det=-4.09D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 12.47 CofMax= 10.00 Det=-4.14D-09 Inversion failed. Reducing to 4 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.310D+01-0.887D+01 0.874D+01-0.197D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.310D+01-0.887D+01 0.874D+01-0.197D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=1.22D-02 DE= 1.71D-04 OVMax= 3.15D-02 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 27 Pass 1 IDiag 1: E= -503.993348977753 Delta-E= -0.000003502290 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -503.993348977753 IErMin= 1 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=1.89D-03 DE=-3.50D-06 OVMax= 5.22D-03 Cycle 28 Pass 1 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 E= -503.993390581341 Delta-E= -0.000041603588 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -503.993390581341 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.393D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.392D-01 0.104D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=2.04D-03 DE=-4.16D-05 OVMax= 5.34D-03 Cycle 29 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 1.00D+00 2.01D+00 E= -503.993433108924 Delta-E= -0.000042527583 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -503.993433108924 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.417D+00 0.687D+00 0.731D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.416D+00 0.685D+00 0.731D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=2.14D-03 DE=-4.25D-05 OVMax= 5.72D-03 Cycle 30 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 3.00D+00 1.89D+00 E= -503.993479329969 Delta-E= -0.000046221044 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -503.993479329969 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.675D+00 0.771D+00 0.196D+01-0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.673D+00 0.769D+00 0.195D+01-0.105D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=1.41D-03 DE=-4.62D-05 OVMax= 3.68D-03 Cycle 31 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 2.40D+00 1.20D+00 7.37D-03 E= -503.993448796312 Delta-E= 0.000030533656 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -503.993479329969 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.876D+00 0.666D+00 0.214D+01-0.341D+01 0.249D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.876D+00 0.666D+00 0.214D+01-0.341D+01 0.249D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=2.21D-03 DE= 3.05D-05 OVMax= 5.72D-03 Cycle 32 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 1.28D+00 1.31D-02 -2.97D-01 3.00D+00 E= -503.993399769766 Delta-E= 0.000049026546 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -503.993479329969 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 6 BigCof= 10.35 CofMax= 10.00 Det=-2.49D-09 Inversion failed. Reducing to 5 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.696D+00 0.277D+01-0.476D+00 0.584D+01-0.783D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.696D+00 0.277D+01-0.476D+00 0.584D+01-0.783D+01 Gap= 0.306 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=3.52D-04 MaxDP=1.68D-02 DE= 4.90D-05 OVMax= 4.34D-02 Cycle 33 Pass 1 IDiag 1: RMSU= 2.35D-04 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: 3.00D+00 E= -503.993779136987 Delta-E= -0.000379367221 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 7 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.404D+00 0.642D+01-0.232D+01 0.772D+01-0.903D+01-0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.403D+00 0.640D+01-0.231D+01 0.770D+01-0.900D+01-0.139D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=4.19D-04 MaxDP=2.00D-02 DE=-3.79D-04 OVMax= 5.14D-02 Cycle 34 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 -3.36D-01 -1.10D+00 -7.52D-01 3.00D+00 CP: 2.62D+00 -1.28D-03 E= -503.993328518542 Delta-E= 0.000450618445 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 7 BigCof= 43.21 CofMax= 10.00 Det=-2.47D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 40.08 CofMax= 10.00 Det=-2.60D-09 Inversion failed. Reducing to 5 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.387D+01 0.355D+01-0.458D+01-0.361D+01 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.387D+01 0.355D+01-0.458D+01-0.361D+01 0.177D+01 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=4.97D-02 DE= 4.51D-04 OVMax= 1.21D-01 Cycle 35 Pass 1 IDiag 1: RMSU= 2.02D-04 CP: 9.99D-01 -3.00D+00 -3.00D+00 -3.00D+00 3.00D+00 CP: -3.00D+00 -3.00D+00 3.00D+00 E= -503.991824925737 Delta-E= 0.001503592805 Rises=F Damp=F DIIS: error= 8.17D-04 at cycle 9 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 8.17D-04 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 6 BigCof= 12.08 CofMax= 10.00 Det=-4.52D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 12.45 CofMax= 10.00 Det=-5.61D-09 Inversion failed. Reducing to 4 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.117D+01-0.192D+00 0.269D+01-0.322D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D+01-0.192D+00 0.269D+01-0.322D+00 Gap= 0.299 Goal= None Shift= 0.000 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=5.57D-02 DE= 1.50D-03 OVMax= 1.39D-01 Cycle 36 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 2.64D+00 3.00D+00 3.93D-01 -3.00D+00 CP: -1.85D+00 5.75D-03 9.30D-01 -8.68D-03 E= -503.993462486594 Delta-E= -0.001637560857 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 10 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.195D+01-0.200D+01 0.393D+01-0.663D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D+01-0.199D+01 0.392D+01-0.661D+00 0.168D+01 Gap= 0.318 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=1.42D-02 DE=-1.64D-03 OVMax= 3.66D-02 Cycle 37 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 -3.00D+00 -1.47D-02 -3.00D+00 -3.71D-01 CP: -3.00D+00 -1.69D-01 3.00D+00 2.77D-02 2.18D+00 E= -503.993131107074 Delta-E= 0.000331379520 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 11 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.383D+01-0.374D+01 0.259D+00-0.753D+00-0.301D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.383D+01-0.374D+01 0.259D+00-0.753D+00-0.301D+00 0.170D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=3.23D-04 MaxDP=1.59D-02 DE= 3.31D-04 OVMax= 3.85D-02 Cycle 38 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00 3.00D+00 CP: -3.00D+00 -1.36D+00 3.00D+00 2.18D-01 3.00D+00 CP: 1.04D+00 E= -503.992704946139 Delta-E= 0.000426160935 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 12 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 5.21D-04 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.269D+01-0.325D+01 0.135D+01-0.106D+01 0.226D+00-0.214D+00 Coeff-Com: 0.126D+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: 0.269D+01-0.325D+01 0.135D+01-0.106D+01 0.226D+00-0.214D+00 Coeff: 0.126D+01 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=5.36D-03 DE= 4.26D-04 OVMax= 1.42D-02 Cycle 39 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 -3.00D+00 -2.87D+00 -3.00D+00 3.00D+00 CP: -3.00D+00 -9.17D-01 3.00D+00 1.34D-01 3.00D+00 CP: 1.03D+00 9.27D-01 E= -503.992857579455 Delta-E= -0.000152633316 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 13 NSaved= 8. NSaved= 8 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 4.75D-04 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.169D+01-0.281D+01 0.186D+01-0.101D+01 0.481D+00-0.540D+00 Coeff-Com: 0.543D+00 0.786D+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: 0.169D+01-0.280D+01 0.186D+01-0.101D+01 0.480D+00-0.539D+00 Coeff: 0.541D+00 0.786D+00 Gap= 0.323 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=6.03D-03 DE=-1.53D-04 OVMax= 1.54D-02 Cycle 40 Pass 1 IDiag 1: RMSU= 7.94D-06 CP: 1.00D+00 -3.00D+00 3.65D-01 -3.00D+00 -2.66D+00 CP: -3.00D+00 -4.41D-01 3.00D+00 6.26D-02 3.00D+00 CP: 1.29D+00 6.02D-01 1.48D+00 E= -503.993016890477 Delta-E= -0.000159311022 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 14 NSaved= 9. NSaved= 9 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.161D+01-0.275D+01 0.197D+01-0.109D+01 0.541D+00-0.733D+00 Coeff-Com: 0.537D+00 0.164D+01-0.725D+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: 0.160D+01-0.274D+01 0.197D+01-0.109D+01 0.540D+00-0.731D+00 Coeff: 0.536D+00 0.163D+01-0.721D+00 Gap= 0.323 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=1.38D-04 DE=-1.59D-04 OVMax= 3.85D-04 Cycle 41 Pass 1 IDiag 1: RMSU= 6.98D-07 CP: 1.00D+00 -3.00D+00 2.44D-01 -3.00D+00 -1.51D+00 CP: -3.00D+00 -4.52D-01 3.00D+00 6.32D-02 3.00D+00 CP: 1.28D+00 5.93D-01 1.39D+00 8.90D-01 E= -503.993013592365 Delta-E= 0.000003298112 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 15 NSaved= 10. NSaved=10 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.126D+01-0.252D+01 0.210D+01-0.114D+01 0.728D+00-0.109D+01 Coeff-Com: 0.871D+00 0.145D+01 0.377D+01-0.444D+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 0.100D+01 Coeff: 0.126D+01-0.252D+01 0.210D+01-0.114D+01 0.728D+00-0.109D+01 Coeff: 0.871D+00 0.145D+01 0.377D+01-0.444D+01 Gap= 0.322 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.24D-05 MaxDP=3.73D-03 DE= 3.30D-06 OVMax= 9.75D-03 Cycle 42 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 -3.00D+00 2.44D+00 -3.00D+00 -3.00D+00 CP: -3.00D+00 -1.49D-01 3.00D+00 2.20D-02 3.00D+00 CP: 1.42D+00 4.56D-01 1.90D+00 1.68D+00 -1.85D-01 E= -503.993108383603 Delta-E= -0.000094791239 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 16 NSaved= 11. NSaved=11 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.130D+01-0.259D+01 0.210D+01-0.111D+01 0.717D+00-0.102D+01 Coeff-Com: 0.851D+00 0.102D+01 0.421D+01-0.403D+01-0.438D+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: 0.130D+01-0.259D+01 0.209D+01-0.111D+01 0.715D+00-0.102D+01 Coeff: 0.849D+00 0.101D+01 0.420D+01-0.402D+01-0.434D+00 Gap= 0.322 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.20D-03 DE=-9.48D-05 OVMax= 3.04D-03 Cycle 43 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 -3.00D+00 1.75D+00 -3.00D+00 -3.00D+00 CP: -3.00D+00 -2.44D-01 3.00D+00 3.48D-02 3.00D+00 CP: 1.37D+00 5.07D-01 1.78D+00 1.48D+00 -2.11D-01 CP: 6.41D-01 E= -503.993078955822 Delta-E= 0.000029427781 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 17 NSaved= 12. NSaved=12 IEnMin= 2 EnMin= -503.993779136987 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 12 BigCof= 11.87 CofMax= 10.00 Det=-5.13D-10 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 20.43 CofMax= 10.00 Det=-5.29D-10 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 23.02 CofMax= 10.00 Det=-5.96D-10 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 44.01 CofMax= 10.00 Det=-2.36D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 39.20 CofMax= 10.00 Det=-3.34D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 46.85 CofMax= 10.00 Det=-6.36D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 47.32 CofMax= 10.00 Det=-6.39D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 48.02 CofMax= 10.00 Det=-6.44D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 47.72 CofMax= 10.00 Det=-6.46D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 50.28 CofMax= 10.00 Det=-6.82D-09 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 75.19 CofMax= 10.00 Det=-2.44D-08 Coeff-Com: 0.752D+02-0.742D+02 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.750D+02-0.740D+02 Gap= 0.299 Goal= None Shift= 0.000 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=8.81D-02 DE= 2.94D-05 OVMax= 2.22D-01 Cycle 44 Pass 1 IDiag 1: RMSU= 5.85D-04 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: 3.00D+00 3.00D+00 4.42D-01 -6.11D-01 3.00D+00 CP: 3.00D+00 3.00D+00 -3.00D+00 3.00D+00 -3.00D+00 CP: 3.00D+00 3.00D+00 E= -503.995131392263 Delta-E= -0.002052436440 Rises=F Damp=F DIIS: error= 7.74D-04 at cycle 18 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -503.995131392263 IErMin= 1 ErrMin= 4.17D-04 ErrMax= 7.74D-04 EMaxC= 1.00D-01 BMatC= 6.14D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 3 BigCof= 64.61 CofMax= 10.00 Det=-1.59D-08 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.160D+01-0.603D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.160D+01-0.599D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.397 Goal= None Shift= 0.000 RMSDP=2.79D-03 MaxDP=1.34D-01 DE=-2.05D-03 OVMax= 3.14D-01 Cycle 45 Pass 1 IDiag 1: RMSU= 3.92D-05 CP: 9.99D-01 -3.00D+00 -3.00D+00 -3.00D+00 3.00D+00 CP: -3.00D+00 -3.00D+00 3.00D+00 1.35D+00 1.62D+00 CP: -9.44D-01 -1.10D+00 2.12D+00 -1.71D+00 3.00D+00 CP: -3.00D+00 3.00D+00 -4.03D-02 E= -503.991450975963 Delta-E= 0.003680416300 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 19 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -503.995131392263 IErMin= 1 ErrMin= 4.21D-04 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 6.66D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.193D+01-0.255D+00-0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+01-0.255D+00-0.677D+00 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=5.65D-02 DE= 3.68D-03 OVMax= 1.34D-01 Cycle 46 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -503.993315016562 Delta-E= -0.001864040599 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 20 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -503.995131392263 IErMin= 4 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.556D+00-0.381D+00-0.592D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.554D+00-0.380D+00-0.591D+00 0.142D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=5.42D-04 DE=-1.86D-03 OVMax= 1.40D-03 Cycle 47 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -503.993291984639 Delta-E= 0.000023031924 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 21 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -503.995131392263 IErMin= 4 ErrMin= 3.98D-04 ErrMax= 4.88D-04 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.120D+01-0.255D+00-0.559D+00 0.142D+01-0.806D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.120D+01-0.255D+00-0.559D+00 0.142D+01-0.806D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=1.38D-03 DE= 2.30D-05 OVMax= 3.15D-03 Cycle 48 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 -2.36D-01 E= -503.993344448971 Delta-E= -0.000052464332 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 22 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -503.995131392263 IErMin= 6 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.641D+00-0.243D+00-0.501D+00 0.131D+01-0.103D+01 0.823D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.639D+00-0.243D+00-0.500D+00 0.131D+01-0.103D+01 0.823D+00 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=9.00D-05 MaxDP=4.34D-03 DE=-5.25D-05 OVMax= 1.08D-02 Cycle 49 Pass 1 IDiag 1: RMSU= 4.07D-05 CP: 1.00D+00 1.53D-01 3.00D+00 E= -503.993445572569 Delta-E= -0.000101123598 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 23 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -503.995131392263 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.931D+00-0.256D+00-0.559D+00 0.171D+01-0.137D+01 0.310D+01 Coeff-Com: -0.256D+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: 0.929D+00-0.255D+00-0.557D+00 0.170D+01-0.137D+01 0.310D+01 Coeff: -0.255D+01 Gap= 0.322 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=1.17D-02 DE=-1.01D-04 OVMax= 2.90D-02 Cycle 50 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 1.00D+00 -1.27D+00 -3.00D+00 -1.48D+00 E= -503.993173352896 Delta-E= 0.000272219673 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 24 NSaved= 8. NSaved= 8 IEnMin= 2 EnMin= -503.995131392263 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.217D+01-0.279D+00-0.520D+00 0.143D+01-0.408D+00 0.118D+01 Coeff-Com: 0.226D+00-0.279D+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 0.100D+01 Coeff: 0.217D+01-0.279D+00-0.520D+00 0.143D+01-0.408D+00 0.118D+01 Coeff: 0.226D+00-0.279D+01 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=1.31D-02 DE= 2.72D-04 OVMax= 3.27D-02 Cycle 51 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 4.60D-01 3.00D+00 1.59D+00 7.43D-01 E= -503.993472221084 Delta-E= -0.000298868189 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 25 NSaved= 9. NSaved= 9 IEnMin= 2 EnMin= -503.995131392263 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 3.85D-04 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.183D+01-0.301D+00-0.435D+00 0.141D+01-0.839D+00 0.278D+01 Coeff-Com: -0.183D+01-0.447D+01 0.285D+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 0.100D+01 Coeff: 0.182D+01-0.300D+00-0.434D+00 0.141D+01-0.836D+00 0.277D+01 Coeff: -0.183D+01-0.446D+01 0.285D+01 Gap= 0.319 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=1.74D-02 DE=-2.99D-04 OVMax= 4.33D-02 Cycle 52 Pass 1 IDiag 1: RMSU= 2.56D-04 CP: 1.00D+00 2.44D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -503.993856041745 Delta-E= -0.000383820661 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 26 NSaved= 10. NSaved=10 IEnMin= 2 EnMin= -503.995131392263 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.427D+01-0.121D+00-0.472D+00 0.164D+01 0.247D+00 0.323D+01 Coeff-Com: -0.219D+01-0.893D+01 0.642D+01-0.310D+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 0.100D+01 Coeff: 0.426D+01-0.121D+00-0.471D+00 0.163D+01 0.247D+00 0.322D+01 Coeff: -0.218D+01-0.890D+01 0.640D+01-0.309D+01 Gap= 0.319 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=6.62D-04 MaxDP=3.28D-02 DE=-3.84D-04 OVMax= 7.86D-02 Cycle 53 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 -3.91D-01 -3.00D+00 -2.05D+00 2.34D-01 CP: -2.19D+00 -1.08D-03 E= -503.993115975927 Delta-E= 0.000740065819 Rises=F Damp=F DIIS: error= 4.65D-04 at cycle 27 NSaved= 11. NSaved=11 IEnMin= 2 EnMin= -503.995131392263 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 4.65D-04 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.247D+01-0.139D+00-0.517D+00 0.233D+01-0.157D+01 0.640D+01 Coeff-Com: -0.607D+01-0.840D+01 0.815D+01-0.336D+01 0.171D+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: 0.247D+01-0.139D+00-0.517D+00 0.233D+01-0.157D+01 0.640D+01 Coeff: -0.607D+01-0.840D+01 0.815D+01-0.336D+01 0.171D+01 Gap= 0.328 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=9.21D-03 DE= 7.40D-04 OVMax= 1.95D-02 Cycle 54 Pass 1 IDiag 1: RMSU= 3.29D-05 CP: 1.00D+00 -1.46D-01 -3.00D+00 -3.00D+00 -2.53D+00 CP: -3.00D+00 -4.12D-01 2.37D+00 E= -503.992876078465 Delta-E= 0.000239897461 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 28 NSaved= 12. NSaved=12 IEnMin= 2 EnMin= -503.995131392263 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 5.62D-04 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 12 BigCof= 12.08 CofMax= 10.00 Det=-1.09D-08 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 14.33 CofMax= 10.00 Det=-1.68D-08 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 13.64 CofMax= 10.00 Det=-2.15D-08 Inversion failed. Reducing to 9 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.151D+00 0.262D+00-0.741D+00 0.390D+01-0.406D+01 0.349D+01 Coeff-Com: -0.264D+01 0.494D+01-0.430D+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 0.100D+01 Coeff: 0.151D+00 0.262D+00-0.741D+00 0.390D+01-0.406D+01 0.349D+01 Coeff: -0.264D+01 0.494D+01-0.430D+01 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=7.82D-03 DE= 2.40D-04 OVMax= 1.28D-02 Cycle 55 Pass 1 IDiag 1: RMSU= 5.97D-05 CP: 1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00 4.66D-01 CP: 3.00D+00 -2.29D-01 -3.00D+00 1.76D-01 E= -503.993065386903 Delta-E= -0.000189308438 Rises=F Damp=F DIIS: error= 3.45D-04 at cycle 29 NSaved= 10. NSaved=10 IEnMin= 1 EnMin= -503.995131392263 IErMin=10 ErrMin= 3.45D-04 ErrMax= 3.45D-04 EMaxC= 1.00D-01 BMatC= 6.93D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.420D-01 0.777D+00-0.150D+01 0.674D+01-0.554D+01 0.373D+01 Coeff-Com: -0.253D+01 0.535D+01-0.484D+01-0.115D+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 0.100D+01 Coeff: -0.419D-01 0.775D+00-0.149D+01 0.673D+01-0.553D+01 0.372D+01 Coeff: -0.252D+01 0.534D+01-0.483D+01-0.114D+01 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=5.17D-03 DE=-1.89D-04 OVMax= 1.35D-02 Cycle 56 Pass 1 IDiag 1: RMSU= 8.50D-06 CP: 1.00D+00 -2.63D+00 -3.00D+00 -2.38D+00 9.99D-01 CP: 1.56D+00 -2.03D-03 -6.41D-01 7.89D-02 6.65D-02 E= -503.993135928358 Delta-E= -0.000070541455 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 30 NSaved= 11. NSaved=11 IEnMin= 1 EnMin= -503.995131392263 IErMin=10 ErrMin= 3.45D-04 ErrMax= 4.15D-04 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.134D+00 0.701D+00-0.276D+01 0.795D+01-0.709D+01 0.501D+01 Coeff-Com: -0.460D+01 0.944D+01-0.807D+01-0.339D+01 0.367D+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: 0.134D+00 0.699D+00-0.275D+01 0.793D+01-0.707D+01 0.500D+01 Coeff: -0.459D+01 0.941D+01-0.805D+01-0.338D+01 0.366D+01 Gap= 0.328 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=3.24D-04 MaxDP=1.71D-02 DE=-7.05D-05 OVMax= 3.65D-02 Cycle 57 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 -2.95D+00 -3.00D+00 -3.00D+00 -3.00D+00 CP: -3.00D+00 -9.74D-01 1.63D+00 1.59D+00 2.26D-01 CP: 1.37D+00 E= -503.992680583225 Delta-E= 0.000455345134 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 31 NSaved= 12. NSaved=12 IEnMin= 1 EnMin= -503.995131392263 IErMin=10 ErrMin= 3.45D-04 ErrMax= 6.00D-04 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 12 BigCof= 12.94 CofMax= 10.00 Det=-1.20D-08 Inversion failed. Reducing to 11 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.484D-01 0.113D+01-0.273D+01 0.913D+01-0.913D+01 0.518D+01 Coeff-Com: -0.239D+01 0.103D+01-0.970D+00 0.239D+01-0.268D+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: 0.484D-01 0.113D+01-0.273D+01 0.913D+01-0.913D+01 0.518D+01 Coeff: -0.239D+01 0.103D+01-0.970D+00 0.239D+01-0.268D+01 Gap= 0.318 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=3.55D-04 MaxDP=1.80D-02 DE= 4.55D-04 OVMax= 3.99D-02 Cycle 58 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 -1.61D+00 -3.00D+00 -1.71D+00 5.76D-01 CP: -7.83D-01 1.09D-03 -3.62D-01 -4.17D-02 1.12D-02 CP: -2.16D-01 -1.42D-01 E= -503.993175100527 Delta-E= -0.000494517302 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 32 NSaved= 12. NSaved=12 IEnMin= 1 EnMin= -503.995131392263 IErMin= 9 ErrMin= 3.45D-04 ErrMax= 3.74D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.179D-01 0.115D+01-0.295D+01 0.949D+01-0.912D+01 0.512D+01 Coeff-Com: -0.235D+01 0.177D+01-0.811D+00 0.213D+01-0.279D+01-0.648D+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: 0.179D-01 0.115D+01-0.294D+01 0.946D+01-0.910D+01 0.511D+01 Coeff: -0.235D+01 0.176D+01-0.809D+00 0.213D+01-0.279D+01-0.643D+00 Gap= 0.320 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=4.26D-04 DE=-4.95D-04 OVMax= 6.53D-04 Cycle 59 Pass 1 IDiag 1: RMSU= 9.90D-07 CP: 1.00D+00 -1.47D+00 -3.00D+00 -1.73D+00 6.93D-01 CP: -7.72D-01 4.93D-04 -4.03D-02 -2.98D-02 7.94D-03 CP: -1.31D-01 -9.54D-02 6.45D-01 E= -503.993166787009 Delta-E= 0.000008313518 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 33 NSaved= 13. NSaved=13 IEnMin= 1 EnMin= -503.995131392263 IErMin= 9 ErrMin= 3.45D-04 ErrMax= 3.86D-04 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 13 BigCof= 10.45 CofMax= 10.00 Det=-1.24D-08 Inversion failed. Reducing to 12 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.390D+00-0.707D-01-0.119D+01-0.181D+01 0.675D+01-0.145D+01 Coeff-Com: 0.228D+01-0.235D+01-0.803D+00 0.454D-01-0.558D+00 0.542D+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: -0.390D+00-0.707D-01-0.119D+01-0.181D+01 0.675D+01-0.145D+01 Coeff: 0.228D+01-0.235D+01-0.803D+00 0.454D-01-0.558D+00 0.542D+00 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=8.35D-02 DE= 8.31D-06 OVMax= 2.07D-01 Cycle 60 Pass 1 IDiag 1: RMSU= 4.38D-04 CP: 9.99D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.27D-01 3.00D+00 -3.83D-01 CP: 3.00D+00 1.80D+00 1.79D+00 -3.00D+00 E= -503.995192937861 Delta-E= -0.002026150852 Rises=F Damp=F DIIS: error= 6.87D-04 at cycle 34 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -503.995192937861 IErMin= 9 ErrMin= 3.45D-04 ErrMax= 6.87D-04 EMaxC= 1.00D-01 BMatC= 4.71D-04 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.442D+00 0.540D+00-0.179D+01 0.184D+01 0.230D+01-0.519D+01 Coeff-Com: 0.861D+01-0.260D+01-0.356D+00-0.416D+00-0.413D+01 0.375D+01 Coeff-Com: -0.200D+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: 0.441D+00 0.538D+00-0.179D+01 0.183D+01 0.229D+01-0.518D+01 Coeff: 0.859D+01-0.259D+01-0.355D+00-0.415D+00-0.411D+01 0.374D+01 Coeff: -0.200D+01 Gap= 0.359 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=3.75D-04 MaxDP=1.64D-02 DE=-2.03D-03 OVMax= 3.93D-02 Cycle 61 Pass 1 IDiag 1: RMSU= 7.85D-05 CP: 9.98D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 -9.74D-01 3.00D+00 -1.27D+00 CP: 3.00D+00 3.00D+00 2.77D+00 -3.00D+00 1.70D+00 E= -503.995249322808 Delta-E= -0.000056384947 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 35 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -503.995249322808 IErMin= 9 ErrMin= 3.45D-04 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 14 BigCof= 10.56 CofMax= 10.00 Det=-1.41D-08 Inversion failed. Reducing to 13 matrices. Coeff-Com: -0.139D+00 0.163D+00-0.246D+01-0.202D+01 0.779D+01-0.379D+01 Coeff-Com: 0.374D+01-0.767D-01-0.279D-01-0.108D+01 0.665D+00-0.274D+01 Coeff-Com: 0.983D+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: -0.138D+00 0.162D+00-0.246D+01-0.201D+01 0.776D+01-0.378D+01 Coeff: 0.373D+01-0.765D-01-0.278D-01-0.107D+01 0.663D+00-0.273D+01 Coeff: 0.983D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=1.10D-01 DE=-5.64D-05 OVMax= 2.59D-01 Cycle 62 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 -6.92D-01 -3.00D+00 -3.00D+00 -4.23D-01 CP: 4.47D-01 -4.15D-01 1.23D+00 5.70D-01 2.83D-01 CP: 2.84D+00 8.31D-01 -6.51D-01 3.00D+00 -5.75D-04 CP: 2.81D-02 E= -503.992807985759 Delta-E= 0.002441337049 Rises=F Damp=F DIIS: error= 7.50D-04 at cycle 36 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -503.995249322808 IErMin=10 ErrMin= 3.74D-04 ErrMax= 7.50D-04 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 14 BigCof= 11.12 CofMax= 10.00 Det=-1.77D-08 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 10.49 CofMax= 10.00 Det=-1.79D-08 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 10.10 CofMax= 10.00 Det=-1.79D-08 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 10.11 CofMax= 10.00 Det=-1.80D-08 Inversion failed. Reducing to 10 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.236D+00 0.904D-01-0.268D+01-0.378D+01 0.992D+01-0.338D+01 Coeff-Com: 0.241D+01-0.258D+01 0.107D+01 0.172D+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: -0.236D+00 0.904D-01-0.268D+01-0.378D+01 0.992D+01-0.338D+01 Coeff: 0.241D+01-0.258D+01 0.107D+01 0.172D+00 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=1.28D-02 DE= 2.44D-03 OVMax= 3.10D-02 Cycle 63 Pass 1 IDiag 1: RMSU= 5.54D-06 CP: 1.00D+00 -3.00D+00 -3.00D+00 -3.00D+00 -2.81D+00 CP: -3.00D+00 -1.32D+00 1.15D+00 1.74D+00 5.56D-01 CP: 3.00D+00 1.96D+00 4.50D-01 3.00D+00 2.51D-04 CP: 6.88D-02 1.04D+00 E= -503.992444136096 Delta-E= 0.000363849663 Rises=F Damp=F DIIS: error= 8.24D-04 at cycle 37 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -503.995249322808 IErMin= 5 ErrMin= 3.78D-04 ErrMax= 8.24D-04 EMaxC= 1.00D-01 BMatC= 6.24D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.432D+00 0.819D+00-0.240D+01 0.143D+01 0.101D+01-0.714D-01 Coeff-Com: 0.307D+00-0.125D+01-0.218D-03 0.449D+01-0.377D+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: 0.432D+00 0.819D+00-0.240D+01 0.143D+01 0.101D+01-0.714D-01 Coeff: 0.307D+00-0.125D+01-0.218D-03 0.449D+01-0.377D+01 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=2.09D-02 DE= 3.64D-04 OVMax= 5.55D-02 Cycle 64 Pass 1 IDiag 1: RMSU= 5.66D-06 CP: 1.00D+00 2.45D+00 -3.00D+00 -1.33D+00 1.60D+00 CP: 5.11D-01 -6.17D-03 2.82D+00 9.30D-02 3.16D-02 CP: 1.12D+00 1.80D-01 -1.60D+00 3.00D+00 -1.28D-03 CP: 2.22D-02 1.02D+00 1.78D-03 E= -503.993006974288 Delta-E= -0.000562838192 Rises=F Damp=F DIIS: error= 7.39D-04 at cycle 38 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -503.995249322808 IErMin= 5 ErrMin= 3.78D-04 ErrMax= 7.39D-04 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.403D+00 0.777D+00-0.244D+01 0.130D+01 0.125D+01-0.220D+00 Coeff-Com: 0.405D+00-0.122D+01-0.106D-01 0.434D+01-0.378D+01 0.183D+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: 0.402D+00 0.775D+00-0.243D+01 0.130D+01 0.125D+01-0.219D+00 Coeff: 0.403D+00-0.121D+01-0.106D-01 0.433D+01-0.376D+01 0.186D+00 Gap= 0.334 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=2.69D-03 DE=-5.63D-04 OVMax= 7.09D-03 Cycle 65 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 2.98D+00 -2.93D+00 -1.56D-01 2.47D+00 CP: 1.20D+00 -4.39D-03 2.94D+00 3.68D-02 -1.09D-02 CP: 5.52D-01 1.80D-01 -1.67D+00 3.00D+00 -1.68D-03 CP: 1.58D-02 1.03D+00 1.43D-01 1.26D+00 E= -503.993071354845 Delta-E= -0.000064380557 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 39 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -503.995249322808 IErMin= 5 ErrMin= 3.78D-04 ErrMax= 7.27D-04 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.347D+00 0.696D+00-0.229D+01 0.883D+00 0.178D+01-0.505D+00 Coeff-Com: 0.582D+00-0.127D+01 0.262D-01 0.412D+01-0.355D+01-0.116D+01 Coeff-Com: 0.134D+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: 0.346D+00 0.694D+00-0.228D+01 0.881D+00 0.178D+01-0.504D+00 Coeff: 0.580D+00-0.126D+01 0.261D-01 0.411D+01-0.354D+01-0.116D+01 Coeff: 0.134D+01 Gap= 0.335 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=6.90D-04 DE=-6.44D-05 OVMax= 2.04D-03 Cycle 66 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -503.993081135273 Delta-E= -0.000009780428 Rises=F Damp=F DIIS: error= 7.36D-04 at cycle 40 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -503.995249322808 IErMin= 5 ErrMin= 3.78D-04 ErrMax= 7.36D-04 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 14 BigCof= 24.88 CofMax= 10.00 Det=-1.76D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 30.16 CofMax= 10.00 Det=-1.76D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 27.20 CofMax= 10.00 Det=-1.79D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 34.20 CofMax= 10.00 Det=-2.65D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 34.10 CofMax= 10.00 Det=-2.65D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 34.01 CofMax= 10.00 Det=-3.00D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 30.93 CofMax= 10.00 Det=-3.04D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 31.09 CofMax= 10.00 Det=-3.04D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 29.25 CofMax= 10.00 Det=-3.08D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 50.36 CofMax= 10.00 Det=-5.86D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 50.38 CofMax= 10.00 Det=-5.86D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 64.00 CofMax= 10.00 Det=-7.23D-08 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 56.53 CofMax= 10.00 Det=-1.53D-07 Coeff-Com: 0.565D+02-0.555D+02 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.564D+02-0.554D+02 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=9.07D-04 MaxDP=3.54D-02 DE=-9.78D-06 OVMax= 1.05D-01 Cycle 67 Pass 1 IDiag 1: RMSU= 7.92D-04 CP: 9.99D-01 E= -503.992205378486 Delta-E= 0.000875756787 Rises=F Damp=F DIIS: error= 4.78D-04 at cycle 41 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -503.993081135273 IErMin= 3 ErrMin= 4.78D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 8.97D-05 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 3 BigCof= 47.96 CofMax= 10.00 Det=-7.18D-09 Inversion failed. Reducing to 2 matrices. Coeff-Com: -0.185D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.184D+00 0.118D+01 Gap= 0.316 Goal= None Shift= 0.000 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=4.41D-03 DE= 8.76D-04 OVMax= 1.15D-02 Cycle 68 Pass 1 IDiag 1: RMSU= 2.61D-05 CP: 9.99D-01 1.12D+00 E= -503.992065641380 Delta-E= 0.000139737106 Rises=F Damp=F DIIS: error= 4.56D-04 at cycle 42 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -503.993081135273 IErMin= 3 ErrMin= 4.56D-04 ErrMax= 4.56D-04 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 8.97D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.890D-01-0.246D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.890D-01-0.246D+00 0.116D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=5.62D-03 DE= 1.40D-04 OVMax= 1.44D-02 Cycle 69 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 9.99D-01 9.89D-01 1.68D+00 E= -503.992263141474 Delta-E= -0.000197500094 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 43 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -503.993081135273 IErMin= 4 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 7.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.600D+00-0.193D+01-0.106D+01 0.339D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.599D+00-0.192D+01-0.106D+01 0.338D+01 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=7.27D-04 MaxDP=3.21D-02 DE=-1.98D-04 OVMax= 8.80D-02 Cycle 70 Pass 1 IDiag 1: RMSU= 5.02D-05 CP: 1.00D+00 1.98D-01 3.00D+00 3.00D+00 E= -503.993169605569 Delta-E= -0.000906464095 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 44 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -503.993169605569 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.109D+00 0.560D+00-0.143D+01 0.367D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.109D+00 0.558D+00-0.142D+01 0.366D+00 0.161D+01 Gap= 0.311 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=5.33D-04 MaxDP=2.39D-02 DE=-9.06D-04 OVMax= 6.47D-02 Cycle 71 Pass 1 IDiag 1: RMSU= 3.20D-05 CP: 1.00D+00 -3.76D-01 3.00D+00 2.17D+00 2.61D+00 E= -503.993725148768 Delta-E= -0.000555543199 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 45 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -503.993725148768 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 3.32D-04 EMaxC= 1.00D-01 BMatC= 5.56D-05 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.149D-01 0.668D+00-0.166D+01 0.468D+00 0.207D+01-0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-01 0.666D+00-0.165D+01 0.466D+00 0.206D+01-0.528D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=1.07D-02 DE=-5.56D-04 OVMax= 2.74D-02 Cycle 72 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 -1.40D-01 3.00D+00 2.55D+00 1.59D+00 CP: 4.88D-01 E= -503.993484851515 Delta-E= 0.000240297253 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 46 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -503.993725148768 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.193D+00 0.109D+01-0.173D+01-0.600D-01 0.215D+01-0.439D+01 Coeff-Com: 0.413D+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: -0.193D+00 0.109D+01-0.173D+01-0.600D-01 0.215D+01-0.439D+01 Coeff: 0.413D+01 Gap= 0.322 Goal= None Shift= 0.000 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=6.53D-04 MaxDP=3.18D-02 DE= 2.40D-04 OVMax= 7.73D-02 Cycle 73 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 9.99D-01 5.50D-01 6.91D-01 9.78D-01 -3.19D-02 CP: -5.64D-01 2.69D+00 E= -503.992697922188 Delta-E= 0.000786929327 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 47 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -503.993725148768 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.718D+00 0.154D+01-0.940D+00-0.972D+00 0.257D+01-0.405D+01 Coeff-Com: 0.451D+01-0.238D+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 0.100D+01 Coeff: 0.718D+00 0.154D+01-0.940D+00-0.972D+00 0.257D+01-0.405D+01 Coeff: 0.451D+01-0.238D+01 Gap= 0.314 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=8.73D-04 MaxDP=4.08D-02 DE= 7.87D-04 OVMax= 1.02D-01 Cycle 74 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 1.00D+00 -3.92D-01 3.00D+00 1.04D+00 1.24D+00 CP: 1.19D+00 -1.79D+00 -1.43D+00 E= -503.993679100070 Delta-E= -0.000981177881 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 48 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -503.993725148768 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.668D+00 0.149D+01-0.940D+00-0.933D+00 0.252D+01-0.407D+01 Coeff-Com: 0.451D+01-0.231D+01 0.668D-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 0.100D+01 Coeff: 0.666D+00 0.149D+01-0.938D+00-0.930D+00 0.251D+01-0.406D+01 Coeff: 0.449D+01-0.231D+01 0.693D-01 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=2.51D-04 DE=-9.81D-04 OVMax= 5.54D-04 Cycle 75 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 -3.97D-01 3.00D+00 1.04D+00 1.27D+00 CP: 1.20D+00 -1.89D+00 -1.44D+00 1.01D+00 E= -503.993685246890 Delta-E= -0.000006146820 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 49 NSaved= 10. NSaved=10 IEnMin= 6 EnMin= -503.993725148768 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 3.85D-04 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.684D+00 0.141D+01-0.918D+00-0.839D+00 0.249D+01-0.412D+01 Coeff-Com: 0.459D+01-0.235D+01 0.621D+01-0.614D+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 0.100D+01 Coeff: 0.682D+00 0.140D+01-0.916D+00-0.837D+00 0.248D+01-0.411D+01 Coeff: 0.458D+01-0.235D+01 0.619D+01-0.612D+01 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=1.84D-03 DE=-6.15D-06 OVMax= 4.53D-03 Cycle 76 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 -3.56D-01 3.00D+00 1.16D+00 1.13D+00 CP: 1.10D+00 -1.48D+00 -1.39D+00 9.12D-01 -2.71D+00 E= -503.993644244976 Delta-E= 0.000041001914 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 50 NSaved= 11. NSaved=11 IEnMin= 6 EnMin= -503.993725148768 IErMin= 5 ErrMin= 2.99D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 11 BigCof= 14.99 CofMax= 10.00 Det=-9.16D-10 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 18.53 CofMax= 10.00 Det=-9.21D-10 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 24.01 CofMax= 10.00 Det=-1.17D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 25.55 CofMax= 10.00 Det=-1.18D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 25.00 CofMax= 10.00 Det=-1.18D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 34.17 CofMax= 10.00 Det=-1.89D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 53.29 CofMax= 10.00 Det=-2.23D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 56.51 CofMax= 10.00 Det=-2.31D-09 Inversion failed. Reducing to 3 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.157D+01 0.137D+01-0.194D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.157D+01 0.137D+01-0.194D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=9.44D-03 DE= 4.10D-05 OVMax= 2.49D-02 Cycle 77 Pass 1 IDiag 1: RMSU= 4.17D-05 CP: 1.00D+00 -4.81D-01 3.00D+00 2.44D+00 3.00D+00 CP: 1.31D+00 -2.84D-01 2.57D-01 -3.90D-01 -2.68D+00 CP: 1.26D+00 E= -503.993849257041 Delta-E= -0.000205012065 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 51 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -503.993849257041 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 3.46D-05 BMatP= 5.56D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.512D+00 0.255D+01-0.227D+01 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.254D+01-0.227D+01 0.124D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=7.13D-03 DE=-2.05D-04 OVMax= 1.84D-02 Cycle 78 Pass 1 IDiag 1: RMSU= 5.42D-06 CP: 1.00D+00 -6.46D-01 3.00D+00 1.62D+00 3.00D+00 CP: 1.91D+00 -1.78D+00 -3.92D-01 1.35D-02 3.00D+00 CP: 2.09D+00 1.60D+00 E= -503.994042712937 Delta-E= -0.000193455896 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 52 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -503.994042712937 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.14D-04 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.738D+00 0.300D+01-0.271D+01 0.720D+00 0.724D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.736D+00 0.299D+01-0.270D+01 0.718D+00 0.724D+00 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=7.38D-03 DE=-1.93D-04 OVMax= 1.90D-02 Cycle 79 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 -8.07D-01 3.00D+00 7.20D-01 3.00D+00 CP: 2.49D+00 -3.00D+00 -7.31D-01 4.76D-01 3.00D+00 CP: 2.58D+00 2.47D+00 1.50D+00 E= -503.994236980683 Delta-E= -0.000194267746 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 53 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -503.994236980683 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.26D-04 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 6 BigCof= 11.24 CofMax= 10.00 Det=-2.88D-08 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 10.95 CofMax= 10.00 Det=-1.28D-07 Inversion failed. Reducing to 4 matrices. Coeff-Com: 0.102D+00 0.298D+00 0.181D+01-0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D+00 0.298D+00 0.180D+01-0.120D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=1.79D-02 DE=-1.94D-04 OVMax= 4.58D-02 Cycle 80 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 -4.14D-01 3.00D+00 2.55D+00 3.00D+00 CP: 1.17D+00 -2.59D-02 -3.96D-02 -4.19D-01 -3.00D+00 CP: 1.90D+00 4.29D-01 1.57D-01 -1.82D+00 E= -503.993780285631 Delta-E= 0.000456695052 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 54 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -503.994236980683 IErMin= 5 ErrMin= 2.92D-04 ErrMax= 2.92D-04 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.346D+00-0.323D+01 0.417D+01-0.428D+01 0.468D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.346D+00-0.323D+01 0.417D+01-0.428D+01 0.468D+01 Gap= 0.314 Goal= None Shift= 0.000 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=8.33D-04 MaxDP=4.02D-02 DE= 4.57D-04 OVMax= 9.87D-02 Cycle 81 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 4.66D-01 2.45D+00 1.95D+00 9.37D-02 CP: -5.28D-01 3.00D+00 8.36D-01 -9.58D-01 -3.00D+00 CP: 3.00D+00 -1.19D-02 -7.22D-01 -2.23D+00 2.02D+00 E= -503.992821361881 Delta-E= 0.000958923750 Rises=F Damp=F DIIS: error= 4.78D-04 at cycle 55 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -503.994236980683 IErMin= 5 ErrMin= 2.92D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.857D+00-0.313D+01 0.217D+01-0.251D+01 0.439D+01-0.776D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.857D+00-0.313D+01 0.217D+01-0.251D+01 0.439D+01-0.776D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.01D-04 MaxDP=3.80D-02 DE= 9.59D-04 OVMax= 9.46D-02 Cycle 82 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 -3.92D-01 3.00D+00 1.96D+00 2.46D+00 CP: 1.09D+00 -5.14D-01 -4.33D-01 -4.50D-02 -3.00D+00 CP: 3.00D+00 5.06D-03 -2.92D-02 -7.66D-01 3.70D-01 CP: 4.17D-02 E= -503.993740266042 Delta-E= -0.000918904161 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 56 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -503.994236980683 IErMin= 5 ErrMin= 2.92D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 6.91D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.477D-01-0.430D+01 0.322D+01-0.439D+01 0.610D+01-0.182D+01 Coeff-Com: 0.224D+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: -0.476D-01-0.429D+01 0.321D+01-0.438D+01 0.608D+01-0.181D+01 Coeff: 0.224D+01 Gap= 0.322 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=1.19D-02 DE=-9.19D-04 OVMax= 3.05D-02 Cycle 83 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 1.00D+00 -6.91D-01 3.00D+00 2.31D-02 2.69D+00 CP: 1.96D+00 -3.00D+00 -1.19D+00 1.17D+00 3.00D+00 CP: -3.00D+00 -1.58D-02 -1.82D-01 1.88D+00 -7.67D-01 CP: 4.64D-02 8.09D-01 E= -503.993994013374 Delta-E= -0.000253747332 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 57 NSaved= 8. NSaved= 8 IEnMin= 4 EnMin= -503.994236980683 IErMin= 5 ErrMin= 2.92D-04 ErrMax= 4.18D-04 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.589D+00-0.402D+01 0.394D+01-0.499D+01 0.605D+01-0.177D+01 Coeff-Com: 0.212D+01 0.260D+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: -0.587D+00-0.401D+01 0.393D+01-0.498D+01 0.603D+01-0.177D+01 Coeff: 0.211D+01 0.262D+00 Gap= 0.323 Goal= None Shift= 0.000 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=4.59D-04 DE=-2.54D-04 OVMax= 1.14D-03 Cycle 84 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 -7.01D-01 3.00D+00 -3.84D-02 2.72D+00 CP: 1.99D+00 -3.00D+00 -1.19D+00 1.16D+00 3.00D+00 CP: -3.00D+00 -1.84D-02 -3.08D-01 2.06D+00 -9.37D-01 CP: 6.71D-02 8.38D-01 1.18D+00 E= -503.994002812897 Delta-E= -0.000008799524 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 58 NSaved= 9. NSaved= 9 IEnMin= 4 EnMin= -503.994236980683 IErMin= 5 ErrMin= 2.92D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 9 BigCof= 10.49 CofMax= 10.00 Det=-1.01D-08 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 20.74 CofMax= 10.00 Det=-1.14D-08 Inversion failed. Reducing to 7 matrices. Coeff-Com: -0.361D+01 0.392D+01-0.452D+01 0.484D+01 0.725D+00 0.362D+01 Coeff-Com: -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: 0.100D+01 Coeff: -0.360D+01 0.391D+01-0.450D+01 0.483D+01 0.723D+00 0.361D+01 Coeff: -0.397D+01 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=6.52D-02 DE=-8.80D-06 OVMax= 1.57D-01 Cycle 85 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 9.99D-01 7.91D-01 5.60D-01 2.79D-01 6.09D-03 CP: -8.94D-01 3.00D+00 1.83D+00 -1.17D+00 -3.00D+00 CP: 3.00D+00 -1.37D-02 -2.89D-01 -3.00D+00 2.54D+00 CP: 1.15D+00 -5.18D-01 -2.98D-01 -3.00D+00 E= -503.992355834366 Delta-E= 0.001646978531 Rises=F Damp=F DIIS: error= 6.75D-04 at cycle 59 NSaved= 8. NSaved= 8 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 6.75D-04 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.339D+01 0.227D+01-0.327D+01 0.468D+01 0.128D+01 0.752D+01 Coeff-Com: -0.718D+01-0.890D+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: -0.339D+01 0.227D+01-0.327D+01 0.468D+01 0.128D+01 0.752D+01 Coeff: -0.718D+01-0.890D+00 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=5.60D-02 DE= 1.65D-03 OVMax= 1.37D-01 Cycle 86 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -503.993800957776 Delta-E= -0.001445123410 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 60 NSaved= 9. NSaved= 9 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.236D+01 0.232D+01-0.340D+01 0.366D+01 0.872D+00 0.423D+01 Coeff-Com: -0.526D+01-0.884D+00 0.183D+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 0.100D+01 Coeff: -0.236D+01 0.232D+01-0.339D+01 0.365D+01 0.869D+00 0.421D+01 Coeff: -0.524D+01-0.881D+00 0.183D+01 Gap= 0.322 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=8.04D-03 DE=-1.45D-03 OVMax= 2.01D-02 Cycle 87 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 E= -503.993612365340 Delta-E= 0.000188592436 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 61 NSaved= 10. NSaved=10 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.143D+01 0.210D+01-0.285D+01 0.282D+01 0.226D+00-0.558D+01 Coeff-Com: 0.309D+01-0.968D+00 0.744D-01 0.352D+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 0.100D+01 Coeff: -0.143D+01 0.210D+01-0.285D+01 0.282D+01 0.226D+00-0.558D+01 Coeff: 0.309D+01-0.968D+00 0.744D-01 0.352D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=1.95D-02 DE= 1.89D-04 OVMax= 4.75D-02 Cycle 88 Pass 1 IDiag 1: RMSU= 6.32D-05 CP: 1.00D+00 3.00D+00 E= -503.993151037697 Delta-E= 0.000461327643 Rises=F Damp=F DIIS: error= 5.25D-04 at cycle 62 NSaved= 11. NSaved=11 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 5.25D-04 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.188D+01 0.232D+01-0.305D+01 0.344D+01 0.494D+00-0.213D+01 Coeff-Com: 0.641D+00-0.123D+01-0.517D+00 0.179D+01 0.113D+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: -0.188D+01 0.232D+01-0.305D+01 0.344D+01 0.494D+00-0.213D+01 Coeff: 0.641D+00-0.123D+01-0.517D+00 0.179D+01 0.113D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=1.70D-03 DE= 4.61D-04 OVMax= 4.37D-03 Cycle 89 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 3.00D+00 4.73D-01 E= -503.993191791000 Delta-E= -0.000040753303 Rises=F Damp=F DIIS: error= 5.25D-04 at cycle 63 NSaved= 12. NSaved=12 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 5.25D-04 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.182D+01 0.239D+01-0.314D+01 0.336D+01 0.470D+00-0.258D+01 Coeff-Com: 0.896D+00-0.118D+01-0.383D+00 0.202D+01 0.340D+00 0.635D+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: -0.182D+01 0.239D+01-0.313D+01 0.335D+01 0.468D+00-0.258D+01 Coeff: 0.894D+00-0.117D+01-0.382D+00 0.201D+01 0.339D+00 0.636D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=1.88D-03 DE=-4.08D-05 OVMax= 4.44D-03 Cycle 90 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 3.00D+00 9.65D-01 5.67D-01 E= -503.993145481125 Delta-E= 0.000046309875 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 64 NSaved= 13. NSaved=13 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 5.41D-04 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.179D+01 0.242D+01-0.315D+01 0.330D+01 0.508D+00-0.185D+01 Coeff-Com: 0.339D+00-0.118D+01-0.494D+00 0.170D+01 0.570D+00 0.216D+01 Coeff-Com: -0.154D+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: -0.179D+01 0.242D+01-0.315D+01 0.330D+01 0.508D+00-0.185D+01 Coeff: 0.339D+00-0.118D+01-0.494D+00 0.170D+01 0.570D+00 0.216D+01 Coeff: -0.154D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=6.18D-04 DE= 4.63D-05 OVMax= 1.37D-03 Cycle 91 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 1.00D+00 3.00D+00 8.14D-01 6.45D-01 5.95D-01 E= -503.993160255552 Delta-E= -0.000014774427 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 65 NSaved= 14. NSaved=14 IEnMin= 3 EnMin= -503.994236980683 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 5.37D-04 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 14 BigCof= 13.50 CofMax= 10.00 Det=-1.18D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 11.57 CofMax= 10.00 Det=-1.29D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 24.15 CofMax= 10.00 Det=-1.40D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 10.50 CofMax= 10.00 Det=-1.64D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 17.29 CofMax= 10.00 Det=-1.95D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 21.35 CofMax= 10.00 Det=-2.08D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 27.18 CofMax= 10.00 Det=-2.30D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 54.39 CofMax= 10.00 Det=-3.74D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 54.36 CofMax= 10.00 Det=-3.74D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 56.24 CofMax= 10.00 Det=-3.85D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 57.71 CofMax= 10.00 Det=-4.29D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 59.09 CofMax= 10.00 Det=-4.31D-09 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 124.09 CofMax= 10.00 Det=-1.54D-08 Coeff-Com: -0.123D+03 0.124D+03 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.123D+03 0.124D+03 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=1.44D-03 MaxDP=7.48D-02 DE=-1.48D-05 OVMax= 1.73D-01 Cycle 92 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 1.00D+00 -3.00D+00 -3.00D+00 3.00D+00 -3.00D+00 CP: 3.00D+00 E= -503.994890031554 Delta-E= -0.001729776002 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 66 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -503.994890031554 IErMin= 2 ErrMin= 5.37D-04 ErrMax= 5.46D-04 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Large coefficients: NSaved= 3 BigCof= 138.48 CofMax= 10.00 Det=-1.28D-08 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.624D+00 0.376D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.622D+00 0.378D+00 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=8.58D-04 MaxDP=4.53D-02 DE=-1.73D-03 OVMax= 1.04D-01 Cycle 93 Pass 1 IDiag 1: RMSU= 4.69D-05 CP: 1.00D+00 -2.35D-01 6.30D-02 -2.98D+00 -3.00D+00 CP: 3.00D+00 9.79D-02 E= -503.993869860515 Delta-E= 0.001020171039 Rises=F Damp=F DIIS: error= 5.33D-04 at cycle 67 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -503.994890031554 IErMin= 3 ErrMin= 5.33D-04 ErrMax= 5.33D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.486D+00-0.997D-01 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.486D+00-0.997D-01 0.614D+00 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=1.61D-02 DE= 1.02D-03 OVMax= 3.88D-02 Cycle 94 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 1.73D+00 7.17D-02 -1.49D+00 -3.00D+00 CP: -3.00D+00 1.26D-03 5.73D-01 E= -503.993530697642 Delta-E= 0.000339162872 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 68 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -503.994890031554 IErMin= 4 ErrMin= 3.18D-04 ErrMax= 3.18D-04 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.212D+00 0.393D-01 0.306D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D+00 0.393D-01 0.306D-01 0.114D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=7.94D-03 DE= 3.39D-04 OVMax= 1.95D-02 Cycle 95 Pass 1 IDiag 1: RMSU= 7.48D-06 CP: 1.00D+00 8.03D-01 7.12D-02 -2.67D+00 -3.00D+00 CP: -3.00D+00 4.01D-02 6.52D-01 1.30D+00 E= -503.993703777043 Delta-E= -0.000173079401 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 69 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -503.994890031554 IErMin= 5 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.352D+00 0.158D+00-0.141D+00 0.396D+00 0.938D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.351D+00 0.158D+00-0.141D+00 0.395D+00 0.938D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=1.38D-02 DE=-1.73D-04 OVMax= 3.33D-02 Cycle 96 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 -8.07D-01 1.35D-01 -3.00D+00 -3.00D+00 CP: -1.37D+00 1.24D-01 6.78D-01 1.39D+00 1.71D+00 E= -503.994004771970 Delta-E= -0.000300994927 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 70 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.766D+00 0.317D+00-0.334D+00 0.967D+00 0.264D+01-0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.764D+00 0.316D+00-0.333D+00 0.964D+00 0.263D+01-0.181D+01 Gap= 0.306 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=1.37D-02 DE=-3.01D-04 OVMax= 3.42D-02 Cycle 97 Pass 1 IDiag 1: RMSU= 4.72D-06 CP: 1.00D+00 8.43D-01 7.28D-02 -2.94D+00 -3.00D+00 CP: -3.00D+00 5.63D-02 7.07D-01 1.39D+00 8.13D-01 CP: 1.31D-01 E= -503.993699370881 Delta-E= 0.000305401089 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 71 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -503.994890031554 IErMin= 7 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.539D+00 0.305D+00-0.267D+00 0.480D-02 0.218D+01-0.319D+01 Coeff-Com: 0.250D+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: -0.539D+00 0.305D+00-0.267D+00 0.480D-02 0.218D+01-0.319D+01 Coeff: 0.250D+01 Gap= 0.310 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=1.60D-02 DE= 3.05D-04 OVMax= 4.03D-02 Cycle 98 Pass 1 IDiag 1: RMSU= 6.60D-06 CP: 1.00D+00 2.81D+00 1.48D-01 -1.36D+00 -3.00D+00 CP: -3.00D+00 3.72D-02 7.34D-01 1.51D+00 5.75D-01 CP: -1.02D-01 1.99D+00 E= -503.993347419023 Delta-E= 0.000351951859 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 72 NSaved= 8. NSaved= 8 IEnMin= 2 EnMin= -503.994890031554 IErMin= 7 ErrMin= 2.62D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.589D+00 0.360D+00-0.333D+00 0.299D+00 0.272D+01-0.373D+01 Coeff-Com: 0.331D+01-0.103D+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 0.100D+01 Coeff: -0.589D+00 0.360D+00-0.333D+00 0.299D+00 0.272D+01-0.373D+01 Coeff: 0.331D+01-0.103D+01 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=9.96D-03 DE= 3.52D-04 OVMax= 2.55D-02 Cycle 99 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.55D+00 6.93D-02 -2.03D+00 -3.00D+00 CP: -3.00D+00 2.24D-02 6.49D-01 1.17D+00 3.77D-01 CP: -5.00D-02 1.30D+00 2.31D-01 E= -503.993570060074 Delta-E= -0.000222641051 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 73 NSaved= 9. NSaved= 9 IEnMin= 2 EnMin= -503.994890031554 IErMin= 7 ErrMin= 2.62D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.464D-01 0.106D+00-0.138D+00-0.107D+01 0.110D+01-0.447D+01 Coeff-Com: 0.580D+01-0.771D+01 0.743D+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 0.100D+01 Coeff: -0.463D-01 0.106D+00-0.138D+00-0.107D+01 0.110D+01-0.446D+01 Coeff: 0.579D+01-0.769D+01 0.742D+01 Gap= 0.312 Goal= None Shift= 0.000 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=8.24D-04 MaxDP=3.85D-02 DE=-2.23D-04 OVMax= 1.01D-01 Cycle 100 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 -3.00D+00 -5.50D-01 3.00D+00 -3.00D+00 CP: 3.00D+00 8.60D-02 1.07D-02 8.36D-02 -2.65D-01 CP: -2.91D-02 -1.91D+00 5.82D-01 5.77D-01 E= -503.994482665144 Delta-E= -0.000912605070 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 74 NSaved= 10. NSaved=10 IEnMin= 2 EnMin= -503.994890031554 IErMin= 7 ErrMin= 2.62D-04 ErrMax= 3.81D-04 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 10 BigCof= 10.12 CofMax= 10.00 Det=-5.88D-08 Inversion failed. Reducing to 9 matrices. Coeff-Com: 0.415D+00-0.256D+00-0.214D+00 0.244D+01-0.549D+01 0.493D+01 Coeff-Com: -0.754D+01 0.763D+01-0.916D+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: 0.414D+00-0.255D+00-0.214D+00 0.243D+01-0.547D+01 0.491D+01 Coeff: -0.752D+01 0.761D+01-0.911D+00 Gap= 0.312 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.18D-04 MaxDP=3.92D-02 DE=-9.13D-04 OVMax= 9.99D-02 Cycle 101 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 1.00D+00 1.54D+00 3.76D-02 -8.02D-01 -2.17D+00 CP: 3.00D+00 7.74D-03 2.35D-01 -4.32D-02 -3.63D-01 CP: 2.81D-02 -1.56D-01 -6.21D-01 2.36D+00 1.97D-01 E= -503.993533232449 Delta-E= 0.000949432695 Rises=F Damp=F DIIS: error= 3.45D-04 at cycle 75 NSaved= 10. NSaved=10 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 3.45D-04 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.275D+00-0.124D+00-0.633D+00 0.162D+01-0.501D+01 0.472D+01 Coeff-Com: -0.788D+01 0.842D+01-0.144D+01 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 0.100D+01 Coeff: 0.275D+00-0.124D+00-0.633D+00 0.162D+01-0.501D+01 0.472D+01 Coeff: -0.788D+01 0.842D+01-0.144D+01 0.106D+01 Gap= 0.326 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=3.85D-04 MaxDP=1.92D-02 DE= 9.49D-04 OVMax= 4.56D-02 Cycle 102 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 9.99D-01 3.00D+00 2.02D+00 -1.61D+00 2.95D-01 CP: 3.00D+00 1.47D-02 1.08D-01 -3.60D-01 -5.13D-01 CP: 1.11D-01 -5.93D-01 -7.57D-01 3.00D+00 3.58D-01 CP: 1.40D+00 E= -503.993055609084 Delta-E= 0.000477623365 Rises=F Damp=F DIIS: error= 5.04D-04 at cycle 76 NSaved= 11. NSaved=11 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 5.04D-04 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.302D+00-0.329D+00 0.939D+00 0.222D+01-0.312D+01 0.885D+00 Coeff-Com: -0.280D+01 0.265D+01-0.168D+01 0.389D+01-0.196D+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: 0.302D+00-0.329D+00 0.939D+00 0.222D+01-0.312D+01 0.885D+00 Coeff: -0.280D+01 0.265D+01-0.168D+01 0.389D+01-0.196D+01 Gap= 0.329 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=8.68D-03 DE= 4.78D-04 OVMax= 2.28D-02 Cycle 103 Pass 1 IDiag 1: RMSU= 5.77D-05 CP: 9.99D-01 3.00D+00 3.00D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 -1.34D-01 3.67D-01 -1.09D+00 2.13D+00 CP: 1.60D+00 3.00D+00 -1.42D+00 -3.00D+00 2.35D+00 CP: -1.49D+00 -3.33D-01 E= -503.992830117118 Delta-E= 0.000225491965 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 77 NSaved= 12. NSaved=12 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.248D+00-0.274D+00 0.813D+00 0.188D+01-0.285D+01 0.716D+00 Coeff-Com: -0.313D+01 0.304D+01-0.176D+01 0.459D+01-0.275D+01 0.472D+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: 0.248D+00-0.274D+00 0.813D+00 0.188D+01-0.285D+01 0.716D+00 Coeff: -0.313D+01 0.304D+01-0.176D+01 0.459D+01-0.275D+01 0.472D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=1.56D-03 DE= 2.25D-04 OVMax= 3.56D-03 Cycle 104 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 9.99D-01 3.00D+00 3.00D+00 -2.39D+00 3.00D+00 CP: 3.00D+00 -1.10D-01 2.79D-01 -8.34D-01 1.22D+00 CP: 1.06D+00 3.00D+00 -1.20D+00 -3.00D+00 1.54D+00 CP: -1.33D+00 -3.46D-01 6.93D-01 E= -503.992868131773 Delta-E= -0.000038014655 Rises=F Damp=F DIIS: error= 5.94D-04 at cycle 78 NSaved= 13. NSaved=13 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 5.94D-04 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 13 BigCof= 10.63 CofMax= 10.00 Det=-1.02D-08 Inversion failed. Reducing to 12 matrices. Coeff-Com: 0.317D+00-0.241D+00 0.170D+00 0.205D+01-0.361D+01 0.246D+01 Coeff-Com: -0.371D+01 0.408D+01-0.130D+01 0.134D+01-0.701D+01 0.644D+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: 0.316D+00-0.241D+00 0.169D+00 0.204D+01-0.360D+01 0.245D+01 Coeff: -0.370D+01 0.407D+01-0.129D+01 0.133D+01-0.699D+01 0.643D+01 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=1.26D-02 DE=-3.80D-05 OVMax= 2.98D-02 Cycle 105 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 3.00D+00 6.33D-01 9.40D-01 5.96D-01 CP: 3.00D+00 4.30D-03 1.82D-01 1.73D-01 -2.01D-01 CP: 2.72D-02 1.10D+00 -1.04D-01 3.66D-01 -2.29D-01 CP: -2.94D-01 -7.01D-01 4.68D-02 7.78D-01 E= -503.993198608117 Delta-E= -0.000330476343 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 79 NSaved= 13. NSaved=13 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 4.79D-04 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.205D+00-0.254D+00 0.608D+00 0.132D+01-0.201D+01 0.100D+01 Coeff-Com: -0.181D+01 0.166D+01-0.129D+01 0.155D+01-0.133D+01-0.124D+01 Coeff-Com: 0.257D+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: 0.204D+00-0.253D+00 0.607D+00 0.132D+01-0.200D+01 0.998D+00 Coeff: -0.181D+01 0.165D+01-0.128D+01 0.155D+01-0.132D+01-0.123D+01 Coeff: 0.257D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=2.37D-04 DE=-3.30D-04 OVMax= 4.29D-04 Cycle 106 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -503.993196716193 Delta-E= 0.000001891923 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 80 NSaved= 14. NSaved=14 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 4.84D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.196D+00-0.251D+00 0.597D+00 0.129D+01-0.198D+01 0.993D+00 Coeff-Com: -0.189D+01 0.173D+01-0.128D+01 0.156D+01-0.104D+01-0.159D+01 Coeff-Com: 0.247D+01 0.199D+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: 0.196D+00-0.251D+00 0.597D+00 0.129D+01-0.198D+01 0.993D+00 Coeff: -0.189D+01 0.173D+01-0.128D+01 0.156D+01-0.104D+01-0.159D+01 Coeff: 0.247D+01 0.199D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=7.40D-04 DE= 1.89D-06 OVMax= 1.81D-03 Cycle 107 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 E= -503.993213202949 Delta-E= -0.000016486756 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 81 NSaved= 15. NSaved=15 IEnMin= 1 EnMin= -503.994890031554 IErMin= 6 ErrMin= 2.62D-04 ErrMax= 4.84D-04 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 15 BigCof= 15.06 CofMax= 10.00 Det=-5.07D-10 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 10.60 CofMax= 10.00 Det=-1.00D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 30.88 CofMax= 10.00 Det=-1.61D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 32.75 CofMax= 10.00 Det=-1.71D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 43.78 CofMax= 10.00 Det=-1.94D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 42.98 CofMax= 10.00 Det=-1.96D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 46.81 CofMax= 10.00 Det=-2.03D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 48.08 CofMax= 10.00 Det=-2.04D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 60.46 CofMax= 10.00 Det=-2.27D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 64.96 CofMax= 10.00 Det=-2.33D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 61.43 CofMax= 10.00 Det=-2.40D-09 Inversion failed. Reducing to 4 matrices. Coeff-Com: -0.651D+00 0.270D+01 0.825D+01-0.930D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.269D+01 0.823D+01-0.927D+01 Gap= 0.285 Goal= None Shift= 0.000 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=8.74D-02 DE=-1.65D-05 OVMax= 2.35D-01 Cycle 108 Pass 1 IDiag 1: RMSU= 1.69D-03 CP: 9.98D-01 3.00D+00 E= -503.995586671407 Delta-E= -0.002373468458 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 82 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -503.995586671407 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 5.89D-04 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 5 BigCof= 16.25 CofMax= 10.00 Det=-2.75D-09 Inversion failed. Reducing to 4 matrices. Coeff-Com: -0.837D+00 0.451D+01-0.174D+01-0.927D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.835D+00 0.450D+01-0.174D+01-0.922D+00 Gap= 0.341 Goal= None Shift= 0.000 Gap= 0.452 Goal= None Shift= 0.000 RMSDP=8.14D-05 MaxDP=4.21D-03 DE=-2.37D-03 OVMax= 7.74D-03 Cycle 109 Pass 1 IDiag 1: RMSU= 5.44D-05 CP: 9.98D-01 3.00D+00 1.01D+00 E= -503.995543948604 Delta-E= 0.000042722803 Rises=F Damp=F DIIS: error= 8.23D-04 at cycle 83 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -503.995586671407 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 8.23D-04 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.249D+00 0.209D+01-0.929D+00 0.632D+00-0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D+00 0.209D+01-0.929D+00 0.632D+00-0.104D+01 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=6.90D-03 DE= 4.27D-05 OVMax= 1.48D-02 Cycle 110 Pass 1 IDiag 1: RMSU= 9.74D-05 CP: 9.98D-01 3.00D+00 9.59D-01 8.01D-01 E= -503.995594420028 Delta-E= -0.000050471423 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 84 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -503.995594420028 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.315D+00 0.244D+01-0.108D+01 0.671D+00-0.995D+00-0.348D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.315D+00 0.243D+01-0.108D+01 0.669D+00-0.993D+00-0.345D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=7.71D-04 DE=-5.05D-05 OVMax= 1.42D-03 Cycle 111 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 9.98D-01 3.00D+00 9.57D-01 9.20D-01 8.67D-01 E= -503.995560993586 Delta-E= 0.000033426442 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 85 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -503.995594420028 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 5.05D-04 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.119D+00 0.257D+01-0.111D+01 0.962D-01-0.291D+00 0.262D+01 Coeff-Com: -0.300D+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: 0.119D+00 0.257D+01-0.111D+01 0.962D-01-0.291D+00 0.262D+01 Coeff: -0.300D+01 Gap= 0.328 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=7.74D-05 MaxDP=3.59D-03 DE= 3.34D-05 OVMax= 9.80D-03 Cycle 112 Pass 1 IDiag 1: RMSU= 4.27D-06 CP: 9.98D-01 3.00D+00 9.97D-01 9.17D-01 9.29D-01 CP: -2.62D+00 E= -503.995688700201 Delta-E= -0.000127706615 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 86 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -503.995688700201 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 5.31D-04 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.584D+00 0.208D+01-0.718D+00 0.945D+00-0.836D+00 0.484D+00 Coeff-Com: -0.681D+01 0.527D+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 0.100D+01 Coeff: 0.583D+00 0.208D+01-0.716D+00 0.943D+00-0.833D+00 0.483D+00 Coeff: -0.680D+01 0.526D+01 Gap= 0.317 Goal= None Shift= 0.000 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=5.40D-03 DE=-1.28D-04 OVMax= 1.44D-02 Cycle 113 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.98D-01 3.00D+00 9.31D-01 4.64D-01 1.23D+00 CP: 1.28D-02 -7.83D-01 E= -503.995555207931 Delta-E= 0.000133492270 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 87 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -503.995688700201 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 4.62D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.703D+00 0.193D+01-0.722D+00 0.111D+01-0.963D+00-0.459D+01 Coeff-Com: -0.201D+01 0.413D+01 0.141D+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 0.100D+01 Coeff: 0.703D+00 0.193D+01-0.722D+00 0.111D+01-0.963D+00-0.459D+01 Coeff: -0.201D+01 0.413D+01 0.141D+01 Gap= 0.318 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=4.85D-03 DE= 1.33D-04 OVMax= 1.38D-02 Cycle 114 Pass 1 IDiag 1: RMSU= 6.24D-06 CP: 9.99D-01 3.00D+00 8.75D-01 5.03D-01 1.11D+00 CP: 3.00D+00 -2.02D+00 1.74D+00 E= -503.995381960498 Delta-E= 0.000173247433 Rises=F Damp=F DIIS: error= 4.51D-04 at cycle 88 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -503.995688700201 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 4.51D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.986D+00 0.251D+01-0.477D+00 0.146D+01-0.114D+01-0.759D+01 Coeff-Com: -0.492D+01 0.896D+01 0.555D+01-0.433D+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 0.100D+01 Coeff: 0.986D+00 0.251D+01-0.477D+00 0.146D+01-0.114D+01-0.759D+01 Coeff: -0.492D+01 0.896D+01 0.555D+01-0.433D+01 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.442 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=7.46D-03 DE= 1.73D-04 OVMax= 1.83D-02 Cycle 115 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 9.99D-01 3.00D+00 7.93D-01 1.75D-02 1.31D+00 CP: 3.00D+00 -3.00D+00 1.36D+00 2.88D+00 E= -503.995155190860 Delta-E= 0.000226769638 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 89 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -503.995688700201 IErMin= 2 ErrMin= 3.81D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 5.64D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 11 BigCof= 10.24 CofMax= 10.00 Det=-2.50D-08 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 10.65 CofMax= 10.00 Det=-2.51D-08 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 10.82 CofMax= 10.00 Det=-3.09D-08 Inversion failed. Reducing to 8 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.597D+00 0.732D+00-0.516D+01 0.573D+01-0.162D+01-0.135D+00 Coeff-Com: -0.885D+00 0.293D+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 0.100D+01 Coeff: -0.597D+00 0.732D+00-0.516D+01 0.573D+01-0.162D+01-0.135D+00 Coeff: -0.885D+00 0.293D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=5.12D-04 MaxDP=2.45D-02 DE= 2.27D-04 OVMax= 6.45D-02 Cycle 116 Pass 1 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 3.00D+00 5.19D-01 7.58D-03 9.54D-01 CP: 3.00D+00 -3.00D+00 1.17D+00 3.00D+00 2.37D+00 E= -503.994420793828 Delta-E= 0.000734397032 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 90 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 5.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.696D+00 0.927D+00-0.730D+01 0.661D+01-0.462D+00-0.110D+01 Coeff-Com: -0.142D+01 0.224D+01 0.221D+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 0.100D+01 Coeff: -0.696D+00 0.927D+00-0.730D+01 0.661D+01-0.462D+00-0.110D+01 Coeff: -0.142D+01 0.224D+01 0.221D+01 Gap= 0.323 Goal= None Shift= 0.000 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=6.47D-02 DE= 7.34D-04 OVMax= 1.50D-01 Cycle 117 Pass 1 IDiag 1: RMSU= 6.51D-05 CP: 1.00D+00 -3.00D+00 -1.09D-01 9.68D-03 -1.93D-01 CP: -3.00D+00 3.27D-01 -3.00D+00 -3.00D+00 4.84D-01 CP: -2.37D-01 E= -503.992669789013 Delta-E= 0.001751004816 Rises=F Damp=F DIIS: error= 8.81D-04 at cycle 91 NSaved= 10. NSaved=10 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 8.81D-04 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.805D+00 0.900D+00-0.535D+01 0.830D+01-0.344D+01-0.279D+01 Coeff-Com: 0.664D+00 0.162D+01 0.220D+01-0.295D+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: -0.805D+00 0.900D+00-0.535D+01 0.830D+01-0.344D+01-0.279D+01 Coeff: 0.664D+00 0.162D+01 0.220D+01-0.295D+00 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=1.72D-02 DE= 1.75D-03 OVMax= 3.66D-02 Cycle 118 Pass 1 IDiag 1: RMSU= 8.11D-06 CP: 1.00D+00 3.00D+00 1.27D-02 5.28D-01 -1.28D-01 CP: 1.98D+00 -2.14D+00 -1.96D+00 -4.08D-01 6.32D-01 CP: 1.60D-01 6.44D-01 E= -503.993078748686 Delta-E= -0.000408959673 Rises=F Damp=F DIIS: error= 8.26D-04 at cycle 92 NSaved= 11. NSaved=11 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 8.26D-04 EMaxC= 1.00D-01 BMatC= 6.95D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.885D-02 0.369D+00-0.421D+01 0.134D+01 0.168D+01 0.155D+00 Coeff-Com: -0.226D+01 0.154D+01 0.203D+01-0.270D+01 0.308D+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: -0.883D-02 0.368D+00-0.420D+01 0.133D+01 0.168D+01 0.155D+00 Coeff: -0.226D+01 0.153D+01 0.202D+01-0.270D+01 0.307D+01 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 RMSDP=4.20D-04 MaxDP=2.14D-02 DE=-4.09D-04 OVMax= 4.75D-02 Cycle 119 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 3.00D+00 2.33D-01 9.20D-01 -5.95D-02 CP: 3.00D+00 -3.00D+00 1.16D-01 3.00D+00 1.48D+00 CP: 1.02D+00 6.76D-02 1.05D+00 E= -503.993599473242 Delta-E= -0.000520724556 Rises=F Damp=F DIIS: error= 6.95D-04 at cycle 93 NSaved= 12. NSaved=12 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 6.95D-04 EMaxC= 1.00D-01 BMatC= 5.40D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.549D-01 0.304D+00-0.414D+01 0.791D+00 0.215D+01 0.384D+00 Coeff-Com: -0.247D+01 0.152D+01 0.198D+01-0.270D+01 0.300D+01 0.134D+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: 0.548D-01 0.303D+00-0.413D+01 0.789D+00 0.214D+01 0.383D+00 Coeff: -0.246D+01 0.151D+01 0.197D+01-0.269D+01 0.299D+01 0.137D+00 Gap= 0.332 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=2.24D-03 DE=-5.21D-04 OVMax= 5.21D-03 Cycle 120 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 1.00D+00 3.00D+00 2.57D-01 9.05D-01 -3.55D-02 CP: 3.00D+00 -3.00D+00 3.00D-01 3.00D+00 1.57D+00 CP: 1.10D+00 8.43D-03 9.84D-01 1.08D+00 E= -503.993664282156 Delta-E= -0.000064808914 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 94 NSaved= 13. NSaved=13 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.888D-01 0.311D+00-0.604D+01 0.231D+01 0.215D+01 0.856D+00 Coeff-Com: -0.319D+01 0.227D+01 0.193D+01-0.293D+01 0.283D+01 0.763D+01 Coeff-Com: -0.721D+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: 0.886D-01 0.310D+00-0.603D+01 0.230D+01 0.214D+01 0.854D+00 Coeff: -0.318D+01 0.227D+01 0.193D+01-0.293D+01 0.282D+01 0.761D+01 Coeff: -0.719D+01 Gap= 0.334 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=1.33D-03 DE=-6.48D-05 OVMax= 2.35D-03 Cycle 121 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 3.00D+00 2.45D-01 9.94D-01 -5.40D-02 CP: 3.00D+00 -3.00D+00 8.55D-02 3.00D+00 1.56D+00 CP: 1.08D+00 1.11D-01 1.20D+00 9.80D-01 -1.52D+00 E= -503.993605509480 Delta-E= 0.000058772676 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 95 NSaved= 14. NSaved=14 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.392D-01 0.454D+00-0.578D+01 0.263D+01 0.165D+01 0.501D+00 Coeff-Com: -0.293D+01 0.231D+01 0.188D+01-0.286D+01 0.291D+01 0.789D+01 Coeff-Com: -0.622D+01-0.141D+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: -0.392D-01 0.454D+00-0.578D+01 0.263D+01 0.165D+01 0.501D+00 Coeff: -0.293D+01 0.231D+01 0.188D+01-0.286D+01 0.291D+01 0.789D+01 Coeff: -0.622D+01-0.141D+01 Gap= 0.335 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 RMSDP=9.53D-05 MaxDP=4.64D-03 DE= 5.88D-05 OVMax= 1.16D-02 Cycle 122 Pass 1 IDiag 1: RMSU= 9.13D-07 CP: 1.00D+00 3.00D+00 1.94D-01 9.29D-01 -1.15D-01 CP: 3.00D+00 -3.00D+00 -2.03D-01 3.00D+00 1.32D+00 CP: 8.48D-01 1.52D-01 1.14D+00 9.55D-01 -7.51D-01 CP: -9.97D-02 E= -503.993491654579 Delta-E= 0.000113854901 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 96 NSaved= 15. NSaved=15 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 7.44D-04 EMaxC= 1.00D-01 BMatC= 6.11D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.170D+00 0.203D+00-0.324D+01-0.186D+00 0.222D+01 0.170D+00 Coeff-Com: -0.223D+01 0.109D+01 0.215D+01-0.277D+01 0.369D+01 0.271D+01 Coeff-Com: -0.475D+00 0.225D+01-0.474D+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: 0.170D+00 0.203D+00-0.324D+01-0.186D+00 0.222D+01 0.170D+00 Coeff: -0.223D+01 0.109D+01 0.215D+01-0.277D+01 0.369D+01 0.271D+01 Coeff: -0.475D+00 0.225D+01-0.474D+01 Gap= 0.336 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=5.69D-05 MaxDP=3.09D-03 DE= 1.14D-04 OVMax= 6.10D-03 Cycle 123 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 3.00D+00 1.64D-01 8.86D-01 -1.41D-01 CP: 3.00D+00 -3.00D+00 -3.67D-01 3.00D+00 1.16D+00 CP: 6.94D-01 2.58D-01 1.30D+00 7.03D-01 -3.00D+00 CP: 1.15D+00 -1.51D-01 E= -503.993413854581 Delta-E= 0.000077799998 Rises=F Damp=F DIIS: error= 7.66D-04 at cycle 97 NSaved= 16. NSaved=16 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 7.66D-04 EMaxC= 1.00D-01 BMatC= 6.48D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.609D-02 0.464D+00-0.401D+01 0.463D+00 0.209D+01 0.311D+00 Coeff-Com: -0.267D+01 0.169D+01 0.200D+01-0.288D+01 0.365D+01 0.353D+01 Coeff-Com: -0.323D-01 0.490D+00-0.656D+01 0.247D+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: -0.609D-02 0.464D+00-0.401D+01 0.463D+00 0.209D+01 0.311D+00 Coeff: -0.267D+01 0.169D+01 0.200D+01-0.288D+01 0.365D+01 0.353D+01 Coeff: -0.323D-01 0.490D+00-0.656D+01 0.247D+01 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=6.33D-03 DE= 7.78D-05 OVMax= 1.37D-02 Cycle 124 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 3.00D+00 1.01D-01 7.84D-01 -2.32D-01 CP: 3.00D+00 -3.00D+00 -6.68D-01 3.00D+00 7.10D-01 CP: 3.09D-01 4.03D-01 1.46D+00 4.71D-01 -3.00D+00 CP: 2.62D+00 -1.94D+00 2.67D+00 E= -503.993251493622 Delta-E= 0.000162360958 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 98 NSaved= 17. NSaved=17 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 7.35D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.261D+00 0.176D+00-0.246D+01-0.150D+01 0.250D+01 0.471D+00 Coeff-Com: -0.233D+01 0.910D+00 0.196D+01-0.269D+01 0.386D+01 0.208D+01 Coeff-Com: 0.172D+01 0.265D+01-0.965D+01 0.483D+01-0.178D+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: 0.261D+00 0.176D+00-0.246D+01-0.150D+01 0.250D+01 0.471D+00 Coeff: -0.233D+01 0.910D+00 0.196D+01-0.269D+01 0.386D+01 0.208D+01 Coeff: 0.172D+01 0.265D+01-0.965D+01 0.483D+01-0.178D+01 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.90D-03 DE= 1.62D-04 OVMax= 4.10D-03 Cycle 125 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 3.00D+00 1.20D-01 8.44D-01 -2.13D-01 CP: 3.00D+00 -3.00D+00 -6.73D-01 3.00D+00 8.74D-01 CP: 4.52D-01 3.72D-01 1.41D+00 5.88D-01 -3.00D+00 CP: 1.76D+00 -8.14D-01 1.62D+00 6.42D-01 E= -503.993291782915 Delta-E= -0.000040289292 Rises=F Damp=F DIIS: error= 8.25D-04 at cycle 99 NSaved= 18. NSaved=18 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 8.25D-04 EMaxC= 1.00D-01 BMatC= 7.30D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.296D+00 0.120D+00-0.247D+01-0.144D+01 0.251D+01 0.389D+00 Coeff-Com: -0.222D+01 0.801D+00 0.202D+01-0.268D+01 0.387D+01 0.211D+01 Coeff-Com: 0.143D+01 0.296D+01-0.919D+01 0.426D+01-0.114D+01-0.627D+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 0.100D+01 Coeff: 0.295D+00 0.120D+00-0.246D+01-0.144D+01 0.250D+01 0.388D+00 Coeff: -0.222D+01 0.799D+00 0.202D+01-0.267D+01 0.386D+01 0.210D+01 Coeff: 0.142D+01 0.295D+01-0.916D+01 0.424D+01-0.114D+01-0.623D+00 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.81D-04 DE=-4.03D-05 OVMax= 3.97D-04 Cycle 126 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -503.993289552798 Delta-E= 0.000002230117 Rises=F Damp=F DIIS: error= 8.23D-04 at cycle 100 NSaved= 19. NSaved=19 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 3.62D-04 ErrMax= 8.23D-04 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 19 BigCof= 11.48 CofMax= 10.00 Det=-2.93D-09 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 31.83 CofMax= 10.00 Det=-3.63D-09 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 30.10 CofMax= 10.00 Det=-3.64D-09 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 27.39 CofMax= 10.00 Det=-3.69D-09 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 25.04 CofMax= 10.00 Det=-3.81D-09 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 24.02 CofMax= 10.00 Det=-3.93D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 24.02 CofMax= 10.00 Det=-3.93D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 19.42 CofMax= 10.00 Det=-4.64D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 15.31 CofMax= 10.00 Det=-4.74D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 21.69 CofMax= 10.00 Det=-4.79D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 11.21 CofMax= 10.00 Det=-5.05D-09 Inversion failed. Reducing to 8 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.766D-01-0.129D-01 0.567D+00 0.933D+00-0.191D+01 0.163D+01 Coeff-Com: -0.809D+01 0.796D+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 0.100D+01 Coeff: -0.766D-01-0.129D-01 0.567D+00 0.933D+00-0.191D+01 0.163D+01 Coeff: -0.809D+01 0.796D+01 Gap= 0.283 Goal= None Shift= 0.000 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=7.77D-02 DE= 2.23D-06 OVMax= 2.00D-01 Cycle 127 Pass 1 IDiag 1: RMSU= 1.46D-03 CP: 9.98D-01 E= -503.995675800306 Delta-E= -0.002386247508 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 101 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -503.995688700201 IErMin= 9 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Large coefficients: NSaved= 9 BigCof= 10.62 CofMax= 10.00 Det=-5.06D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 10.48 CofMax= 10.00 Det=-1.44D-08 Inversion failed. Reducing to 7 matrices. Coeff-Com: -0.140D+00-0.645D+01 0.955D+01-0.443D+01 0.160D+01-0.271D+00 Coeff-Com: 0.114D+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: -0.140D+00-0.643D+01 0.953D+01-0.442D+01 0.160D+01-0.270D+00 Coeff: 0.114D+01 Gap= 0.313 Goal= None Shift= 0.000 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=1.98D-03 DE=-2.39D-03 OVMax= 4.00D-03 Cycle 128 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 9.98D-01 1.02D+00 E= -503.995729415406 Delta-E= -0.000053615100 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 102 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -503.995729415406 IErMin= 7 ErrMin= 4.22D-04 ErrMax= 4.28D-04 EMaxC= 1.00D-01 BMatC= 8.59D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.133D+00-0.605D+01 0.885D+01-0.409D+01 0.144D+01-0.277D+00 Coeff-Com: 0.828D+00 0.431D+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: -0.133D+00-0.604D+01 0.883D+01-0.408D+01 0.143D+01-0.276D+00 Coeff: 0.826D+00 0.433D+00 Gap= 0.314 Goal= None Shift= 0.000 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=2.87D-03 DE=-5.36D-05 OVMax= 7.45D-03 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -503.995729415 A.U. after 129 cycles Convg = 0.6025D-04 -V/T = 2.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9698 S= 0.6044 = 0.000000000000E+00 KE= 5.037035512626D+02 PE=-2.406763450321D+03 EE= 7.853661184581D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9698, after 0.7817 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/caen/gaussian-09revc/g09/l502.exe at Sun Jun 23 18:07:25 2013. Job cpu time: 0 days 0 hours 7 minutes 45.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1