From owner-chemistry@ccl.net Mon Dec 31 15:46:00 2012 From: "Zakieh Yousefi zakiehyousefi]*[yahoo.com" To: CCL Subject: CCL:G: Problem with computing Freq for dimmer Message-Id: <-48033-121231153440-16831-9whWpCCMagMLNHD/2rmRyQ#,#server.ccl.net> X-Original-From: "Zakieh Yousefi" Date: Mon, 31 Dec 2012 15:34:23 -0500 Sent to CCL by: "Zakieh Yousefi" [zakiehyousefi__yahoo.com] Dear all, I want to do computation freq for H-bonded dimmer contained complex with Cu. But I have this error. Iwill be so appreciated if any body help me? Best Yousefi Zakiehyousefi,+,yahoo.com Ferdowsi University Of Mashhad Iran Entering Link 1 = e:\G09W\l1.exe PID= 1784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 29-Dec-2012 ****************************************** %chk=2cupydcd1.chk %mem=1000MB %nprocshared=4 Will use up to 4 processors via shared memory. Default route: maxDisk=100GB ---------------------------------------------------------------------- #p ub3lyp/ CHKbasis freq=raman geom=allcheck scf=(direct,maxcycle=400, tight) ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,71=2,74=-5,116=2/1,2,3; 4//1; 5/5=2,7=400,32=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sat Dec 29 13:29:39 2012, MaxMem= 131072000 cpu: 1.0 (Enter e:\G09W\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: 2cupydcd1.chk Charge = 0 Multiplicity = 3 Cu,0,-0.3368026325,-0.075416931,3.3948447011 N,0,-1.7665138036,-0.5270836821,2.1443808637 O,0,0.7027763634,-1.1258936821,1.9574668135 O,0,0.5025626367,-1.9905367188,-0.1063096868 C,0,0.030058254,-1.4669159192,0.911156833 C,0,-1.4567262963,-1.1572212379,1.0102362561 C,0,-2.4581506463,-1.4520391485,0.0878571933 H,0,-2.215941658,-1.9494746373,-0.8445713203 C,0,-3.7702541416,-1.0725133421,0.4033512504 H,0,-4.5715709814,-1.2912748365,-0.2962810137 C,0,-4.0568465157,-0.4168777159,1.6043972761 H,0,-5.0592299647,-0.1100044334,1.8805573115 C,0,-2.9996972981,-0.1509146147,2.4735960587 C,0,-3.0693227973,0.5478165644,3.8282434987 O,0,-1.9041105311,0.6589322714,4.4116503411 O,0,-4.1446185883,0.9377676581,4.2581146075 N,0,0.9482176181,-0.1483252411,4.9760705469 N,0,2.7582707246,-1.0617358362,3.8109181458 H,0,3.70088306,-1.4128932782,3.857504353 H,0,2.19122002,-1.1924000605,2.9733011423 C,0,2.2437336005,-0.5804164124,4.953711917 N,0,3.0671437916,-0.5529329518,6.0273552546 C,0,2.5689526423,-0.0798843369,7.1610690771 H,0,3.2499758101,-0.065934631,8.0111291517 C,0,1.2534631632,0.379148706,7.2898469779 H,0,0.8610289523,0.7590468766,8.2244071289 C,0,0.4734982456,0.3230993902,6.1480717683 H,0,-0.5611229208,0.6525730483,6.1270667165 O,0,0.3254975711,1.9754340555,2.6541594036 H,0,-0.2488334844,2.5899484747,3.1304108064 H,0,0.0492850098,2.0387809344,1.7050371689 Cu,0,0.3368026325,0.075416931,-3.3948447011 N,0,1.7665138036,0.5270836821,-2.1443808637 O,0,-0.7027763634,1.1258936821,-1.9574668135 O,0,-0.5025626367,1.9905367188,0.1063096868 C,0,-0.030058254,1.4669159192,-0.911156833 C,0,1.4567262963,1.1572212379,-1.0102362561 C,0,2.4581506463,1.4520391485,-0.0878571933 H,0,2.215941658,1.9494746373,0.8445713203 C,0,3.7702541416,1.0725133421,-0.4033512504 H,0,4.5715709814,1.2912748365,0.2962810137 C,0,4.0568465157,0.4168777159,-1.6043972761 H,0,5.0592299647,0.1100044334,-1.8805573115 C,0,2.9996972981,0.1509146147,-2.4735960587 C,0,3.0693227973,-0.5478165644,-3.8282434987 O,0,1.9041105311,-0.6589322714,-4.4116503411 O,0,4.1446185883,-0.9377676581,-4.2581146075 N,0,-0.9482176181,0.1483252411,-4.9760705469 N,0,-2.7582707246,1.0617358362,-3.8109181458 H,0,-3.70088306,1.4128932782,-3.857504353 H,0,-2.19122002,1.1924000605,-2.9733011423 C,0,-2.2437336005,0.5804164124,-4.953711917 N,0,-3.0671437916,0.5529329518,-6.0273552546 C,0,-2.5689526423,0.0798843369,-7.1610690771 H,0,-3.2499758101,0.065934631,-8.0111291517 C,0,-1.2534631632,-0.379148706,-7.2898469779 H,0,-0.8610289523,-0.7590468766,-8.2244071289 C,0,-0.4734982456,-0.3230993902,-6.1480717683 H,0,0.5611229208,-0.6525730483,-6.1270667165 O,0,-0.3254975711,-1.9754340555,-2.6541594036 H,0,0.2488334844,-2.5899484747,-3.1304108064 H,0,-0.0492850098,-2.0387809344,-1.7050371689 Recover connectivity data from disk. 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= 63 14 16 16 12 12 12 1 12 1 AtmWgt= 62.9295992 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 3 2 0 0 0 0 0 1 0 1 AtZEff= -17.6900000 -4.5500000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= -22.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 12 16 16 14 14 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 2 2 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -4.5500000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 14 12 1 12 1 12 1 16 1 AtmWgt= 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 NucSpn= 0 2 0 1 0 1 0 1 0 1 AtZEff= -3.6000000 -4.5500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -5.6000000 -1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 63 14 16 16 12 12 12 1 12 AtmWgt= 1.0078250 62.9295992 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 3 2 0 0 0 0 0 1 0 AtZEff= -1.0000000 -17.6900000 -4.5500000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 -22.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.2233000 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 12 12 16 16 14 14 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 NucSpn= 1 0 1 0 0 0 0 2 2 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -4.5500000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 14 12 1 12 1 12 1 16 AtmWgt= 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 NucSpn= 1 0 2 0 1 0 1 0 1 0 AtZEff= -1.0000000 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 Atom 61 62 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Sat Dec 29 13:29:39 2012, MaxMem= 131072000 cpu: 0.0 (Enter e:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9524 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0616 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0074 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.0388 calculate D2E/DX2 analytically ! ! R5 R(1,29) 2.2789 calculate D2E/DX2 analytically ! ! R6 R(1,30) 2.6799 calculate D2E/DX2 analytically ! ! R7 R(1,31) 2.7339 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3339 calculate D2E/DX2 analytically ! ! R9 R(2,13) 1.3306 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.2898 calculate D2E/DX2 analytically ! ! R11 R(3,31) 3.2413 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.238 calculate D2E/DX2 analytically ! ! R13 R(4,62) 1.692 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5219 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.393 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4019 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.086 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.398 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0841 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.3942 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5258 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3078 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.2219 calculate D2E/DX2 analytically ! ! R25 R(15,30) 2.8479 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.3659 calculate D2E/DX2 analytically ! ! R27 R(17,27) 1.3495 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.007 calculate D2E/DX2 analytically ! ! R29 R(18,20) 1.0199 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.3425 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3533 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.3256 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.0893 calculate D2E/DX2 analytically ! ! R34 R(23,25) 1.3992 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0825 calculate D2E/DX2 analytically ! ! R36 R(25,27) 1.3839 calculate D2E/DX2 analytically ! ! R37 R(27,28) 1.086 calculate D2E/DX2 analytically ! ! R38 R(29,30) 0.9666 calculate D2E/DX2 analytically ! ! R39 R(29,31) 0.9905 calculate D2E/DX2 analytically ! ! R40 R(31,35) 1.692 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.9524 calculate D2E/DX2 analytically ! ! R42 R(32,34) 2.0616 calculate D2E/DX2 analytically ! ! R43 R(32,46) 2.0074 calculate D2E/DX2 analytically ! ! R44 R(32,48) 2.0388 calculate D2E/DX2 analytically ! ! R45 R(32,60) 2.2789 calculate D2E/DX2 analytically ! ! R46 R(32,61) 2.6799 calculate D2E/DX2 analytically ! ! R47 R(32,62) 2.7339 calculate D2E/DX2 analytically ! ! R48 R(33,37) 1.3339 calculate D2E/DX2 analytically ! ! R49 R(33,44) 1.3306 calculate D2E/DX2 analytically ! ! R50 R(34,36) 1.2898 calculate D2E/DX2 analytically ! ! R51 R(34,62) 3.2413 calculate D2E/DX2 analytically ! ! R52 R(35,36) 1.238 calculate D2E/DX2 analytically ! ! R53 R(36,37) 1.5219 calculate D2E/DX2 analytically ! ! R54 R(37,38) 1.393 calculate D2E/DX2 analytically ! ! R55 R(38,39) 1.0842 calculate D2E/DX2 analytically ! ! R56 R(38,40) 1.4019 calculate D2E/DX2 analytically ! ! R57 R(40,41) 1.086 calculate D2E/DX2 analytically ! ! R58 R(40,42) 1.398 calculate D2E/DX2 analytically ! ! R59 R(42,43) 1.0841 calculate D2E/DX2 analytically ! ! R60 R(42,44) 1.3942 calculate D2E/DX2 analytically ! ! R61 R(44,45) 1.5258 calculate D2E/DX2 analytically ! ! R62 R(45,46) 1.3078 calculate D2E/DX2 analytically ! ! R63 R(45,47) 1.2219 calculate D2E/DX2 analytically ! ! R64 R(46,61) 2.8479 calculate D2E/DX2 analytically ! ! R65 R(48,52) 1.3659 calculate D2E/DX2 analytically ! ! R66 R(48,58) 1.3495 calculate D2E/DX2 analytically ! ! R67 R(49,50) 1.007 calculate D2E/DX2 analytically ! ! R68 R(49,51) 1.0199 calculate D2E/DX2 analytically ! ! R69 R(49,52) 1.3425 calculate D2E/DX2 analytically ! ! R70 R(52,53) 1.3533 calculate D2E/DX2 analytically ! ! R71 R(53,54) 1.3256 calculate D2E/DX2 analytically ! ! R72 R(54,55) 1.0893 calculate D2E/DX2 analytically ! ! R73 R(54,56) 1.3992 calculate D2E/DX2 analytically ! ! R74 R(56,57) 1.0825 calculate D2E/DX2 analytically ! ! R75 R(56,58) 1.3839 calculate D2E/DX2 analytically ! ! R76 R(58,59) 1.086 calculate D2E/DX2 analytically ! ! R77 R(60,61) 0.9666 calculate D2E/DX2 analytically ! ! R78 R(60,62) 0.9905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 78.7455 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 80.6365 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 158.9494 calculate D2E/DX2 analytically ! ! A4 A(3,1,17) 101.811 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 96.45 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 118.9328 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 117.0518 calculate D2E/DX2 analytically ! ! A8 A(6,2,13) 123.9957 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 115.932 calculate D2E/DX2 analytically ! ! A10 A(5,4,62) 131.6162 calculate D2E/DX2 analytically ! ! A11 A(3,5,4) 125.4129 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 113.7601 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8252 calculate D2E/DX2 analytically ! ! A14 A(2,6,5) 112.2319 calculate D2E/DX2 analytically ! ! A15 A(2,6,7) 119.7356 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 128.0325 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.3938 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 117.81 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 121.7929 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 119.4121 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 120.8092 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 119.7787 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 122.7621 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.0094 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 119.2285 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 119.639 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 113.0416 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 127.3191 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 113.2219 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 119.9091 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 126.869 calculate D2E/DX2 analytically ! ! A32 A(1,15,14) 116.0138 calculate D2E/DX2 analytically ! ! A33 A(1,17,21) 126.6146 calculate D2E/DX2 analytically ! ! A34 A(1,17,27) 116.0614 calculate D2E/DX2 analytically ! ! A35 A(21,17,27) 117.2828 calculate D2E/DX2 analytically ! ! A36 A(19,18,20) 120.9147 calculate D2E/DX2 analytically ! ! A37 A(19,18,21) 116.3852 calculate D2E/DX2 analytically ! ! A38 A(20,18,21) 122.1356 calculate D2E/DX2 analytically ! ! A39 A(17,21,18) 119.3979 calculate D2E/DX2 analytically ! ! A40 A(17,21,22) 123.8964 calculate D2E/DX2 analytically ! ! A41 A(18,21,22) 116.7053 calculate D2E/DX2 analytically ! ! A42 A(21,22,23) 117.1986 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 115.9131 calculate D2E/DX2 analytically ! ! A44 A(22,23,25) 123.306 calculate D2E/DX2 analytically ! ! A45 A(24,23,25) 120.7809 calculate D2E/DX2 analytically ! ! A46 A(23,25,26) 122.3738 calculate D2E/DX2 analytically ! ! A47 A(23,25,27) 116.1459 calculate D2E/DX2 analytically ! ! A48 A(26,25,27) 121.4802 calculate D2E/DX2 analytically ! ! A49 A(17,27,25) 122.1687 calculate D2E/DX2 analytically ! ! A50 A(17,27,28) 115.1066 calculate D2E/DX2 analytically ! ! A51 A(25,27,28) 122.7247 calculate D2E/DX2 analytically ! ! A52 A(30,29,31) 105.4126 calculate D2E/DX2 analytically ! ! A53 A(29,31,35) 173.9977 calculate D2E/DX2 analytically ! ! A54 A(33,32,34) 78.7455 calculate D2E/DX2 analytically ! ! A55 A(33,32,46) 80.6365 calculate D2E/DX2 analytically ! ! A56 A(34,32,46) 158.9494 calculate D2E/DX2 analytically ! ! A57 A(34,32,48) 101.811 calculate D2E/DX2 analytically ! ! A58 A(46,32,48) 96.45 calculate D2E/DX2 analytically ! ! A59 A(32,33,37) 118.9328 calculate D2E/DX2 analytically ! ! A60 A(32,33,44) 117.0518 calculate D2E/DX2 analytically ! ! A61 A(37,33,44) 123.9957 calculate D2E/DX2 analytically ! ! A62 A(32,34,36) 115.932 calculate D2E/DX2 analytically ! ! A63 A(31,35,36) 131.6162 calculate D2E/DX2 analytically ! ! A64 A(34,36,35) 125.4129 calculate D2E/DX2 analytically ! ! A65 A(34,36,37) 113.7601 calculate D2E/DX2 analytically ! ! A66 A(35,36,37) 120.8252 calculate D2E/DX2 analytically ! ! A67 A(33,37,36) 112.2319 calculate D2E/DX2 analytically ! ! A68 A(33,37,38) 119.7356 calculate D2E/DX2 analytically ! ! A69 A(36,37,38) 128.0325 calculate D2E/DX2 analytically ! ! A70 A(37,38,39) 120.3938 calculate D2E/DX2 analytically ! ! A71 A(37,38,40) 117.81 calculate D2E/DX2 analytically ! ! A72 A(39,38,40) 121.7929 calculate D2E/DX2 analytically ! ! A73 A(38,40,41) 119.4121 calculate D2E/DX2 analytically ! ! A74 A(38,40,42) 120.8092 calculate D2E/DX2 analytically ! ! A75 A(41,40,42) 119.7787 calculate D2E/DX2 analytically ! ! A76 A(40,42,43) 122.7621 calculate D2E/DX2 analytically ! ! A77 A(40,42,44) 118.0094 calculate D2E/DX2 analytically ! ! A78 A(43,42,44) 119.2285 calculate D2E/DX2 analytically ! ! A79 A(33,44,42) 119.639 calculate D2E/DX2 analytically ! ! A80 A(33,44,45) 113.0416 calculate D2E/DX2 analytically ! ! A81 A(42,44,45) 127.3191 calculate D2E/DX2 analytically ! ! A82 A(44,45,46) 113.2219 calculate D2E/DX2 analytically ! ! A83 A(44,45,47) 119.9091 calculate D2E/DX2 analytically ! ! A84 A(46,45,47) 126.869 calculate D2E/DX2 analytically ! ! A85 A(32,46,45) 116.0138 calculate D2E/DX2 analytically ! ! A86 A(32,48,52) 126.6146 calculate D2E/DX2 analytically ! ! A87 A(32,48,58) 116.0614 calculate D2E/DX2 analytically ! ! A88 A(52,48,58) 117.2828 calculate D2E/DX2 analytically ! ! A89 A(50,49,51) 120.9147 calculate D2E/DX2 analytically ! ! A90 A(50,49,52) 116.3852 calculate D2E/DX2 analytically ! ! A91 A(51,49,52) 122.1356 calculate D2E/DX2 analytically ! ! A92 A(48,52,49) 119.3979 calculate D2E/DX2 analytically ! ! A93 A(48,52,53) 123.8964 calculate D2E/DX2 analytically ! ! A94 A(49,52,53) 116.7053 calculate D2E/DX2 analytically ! ! A95 A(52,53,54) 117.1986 calculate D2E/DX2 analytically ! ! A96 A(53,54,55) 115.9131 calculate D2E/DX2 analytically ! ! A97 A(53,54,56) 123.306 calculate D2E/DX2 analytically ! ! A98 A(55,54,56) 120.7809 calculate D2E/DX2 analytically ! ! A99 A(54,56,57) 122.3738 calculate D2E/DX2 analytically ! ! A100 A(54,56,58) 116.1459 calculate D2E/DX2 analytically ! ! A101 A(57,56,58) 121.4802 calculate D2E/DX2 analytically ! ! A102 A(48,58,56) 122.1687 calculate D2E/DX2 analytically ! ! A103 A(48,58,59) 115.1066 calculate D2E/DX2 analytically ! ! A104 A(56,58,59) 122.7247 calculate D2E/DX2 analytically ! ! A105 A(61,60,62) 105.4126 calculate D2E/DX2 analytically ! ! A106 A(4,62,60) 173.9977 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -4.0761 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,13) 177.473 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,6) -179.8067 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 1.7424 calculate D2E/DX2 analytically ! ! D5 D(6,2,17,21) 1.0059 calculate D2E/DX2 analytically ! ! D6 D(6,2,17,27) -170.5433 calculate D2E/DX2 analytically ! ! D7 D(13,2,17,21) 172.766 calculate D2E/DX2 analytically ! ! D8 D(13,2,17,27) 1.2167 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,5) 5.9122 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,5) 17.7123 calculate D2E/DX2 analytically ! ! D11 D(17,1,3,5) 167.3481 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,14) -1.404 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,14) -13.1325 calculate D2E/DX2 analytically ! ! D14 D(17,1,15,14) -163.2683 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,21) 10.3164 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,27) -172.0967 calculate D2E/DX2 analytically ! ! D17 D(15,1,17,21) 179.7878 calculate D2E/DX2 analytically ! ! D18 D(15,1,17,27) -2.6253 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,5) 1.947 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,7) -178.0941 calculate D2E/DX2 analytically ! ! D21 D(13,2,6,5) -179.717 calculate D2E/DX2 analytically ! ! D22 D(13,2,6,7) 0.2418 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,11) 178.4424 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,14) -1.7482 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,11) 0.0776 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,14) 179.8871 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,4) 173.0589 calculate D2E/DX2 analytically ! ! D28 D(1,3,5,6) -6.45 calculate D2E/DX2 analytically ! ! D29 D(62,4,5,3) -156.6285 calculate D2E/DX2 analytically ! ! D30 D(62,4,5,6) 22.8481 calculate D2E/DX2 analytically ! ! D31 D(5,4,62,60) 85.2514 calculate D2E/DX2 analytically ! ! D32 D(3,5,6,2) 3.1274 calculate D2E/DX2 analytically ! ! D33 D(3,5,6,7) -176.8273 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,2) -176.4065 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) 3.6388 calculate D2E/DX2 analytically ! ! D36 D(2,6,7,8) 179.0036 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,9) -0.3526 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -1.0448 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,9) 179.5991 calculate D2E/DX2 analytically ! ! D40 D(6,7,9,10) -179.884 calculate D2E/DX2 analytically ! ! D41 D(6,7,9,11) 0.1625 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) 0.7694 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,11) -179.1841 calculate D2E/DX2 analytically ! ! D44 D(7,9,11,12) -179.9533 calculate D2E/DX2 analytically ! ! D45 D(7,9,11,13) 0.1409 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 0.0934 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -179.8125 calculate D2E/DX2 analytically ! ! D48 D(9,11,13,2) -0.265 calculate D2E/DX2 analytically ! ! D49 D(9,11,13,14) 179.9555 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,2) 179.8257 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,14) 0.0462 calculate D2E/DX2 analytically ! ! D52 D(2,13,14,15) 0.5456 calculate D2E/DX2 analytically ! ! D53 D(2,13,14,16) -179.5005 calculate D2E/DX2 analytically ! ! D54 D(11,13,14,15) -179.6627 calculate D2E/DX2 analytically ! ! D55 D(11,13,14,16) 0.2912 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,1) 0.8615 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,1) -179.0885 calculate D2E/DX2 analytically ! ! D58 D(1,17,21,18) -2.649 calculate D2E/DX2 analytically ! ! D59 D(1,17,21,22) 177.117 calculate D2E/DX2 analytically ! ! D60 D(27,17,21,18) 179.7901 calculate D2E/DX2 analytically ! ! D61 D(27,17,21,22) -0.4439 calculate D2E/DX2 analytically ! ! D62 D(1,17,27,25) -177.5775 calculate D2E/DX2 analytically ! ! D63 D(1,17,27,28) 2.4552 calculate D2E/DX2 analytically ! ! D64 D(21,17,27,25) 0.2432 calculate D2E/DX2 analytically ! ! D65 D(21,17,27,28) -179.724 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,17) -176.8483 calculate D2E/DX2 analytically ! ! D67 D(19,18,21,22) 3.3691 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,17) -5.3968 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,22) 174.8205 calculate D2E/DX2 analytically ! ! D70 D(17,21,22,23) 0.2488 calculate D2E/DX2 analytically ! ! D71 D(18,21,22,23) -179.9793 calculate D2E/DX2 analytically ! ! D72 D(21,22,23,24) -179.9121 calculate D2E/DX2 analytically ! ! D73 D(21,22,23,25) 0.1539 calculate D2E/DX2 analytically ! ! D74 D(22,23,25,26) 179.7588 calculate D2E/DX2 analytically ! ! D75 D(22,23,25,27) -0.328 calculate D2E/DX2 analytically ! ! D76 D(24,23,25,26) -0.172 calculate D2E/DX2 analytically ! ! D77 D(24,23,25,27) 179.7412 calculate D2E/DX2 analytically ! ! D78 D(23,25,27,17) 0.1161 calculate D2E/DX2 analytically ! ! D79 D(23,25,27,28) -179.9192 calculate D2E/DX2 analytically ! ! D80 D(26,25,27,17) -179.9699 calculate D2E/DX2 analytically ! ! D81 D(26,25,27,28) -0.0052 calculate D2E/DX2 analytically ! ! D82 D(30,29,31,35) -104.6979 calculate D2E/DX2 analytically ! ! D83 D(29,31,35,36) -85.2514 calculate D2E/DX2 analytically ! ! D84 D(34,32,33,37) 4.0761 calculate D2E/DX2 analytically ! ! D85 D(34,32,33,44) -177.473 calculate D2E/DX2 analytically ! ! D86 D(46,32,33,37) 179.8067 calculate D2E/DX2 analytically ! ! D87 D(46,32,33,44) -1.7424 calculate D2E/DX2 analytically ! ! D88 D(37,33,48,52) -1.0059 calculate D2E/DX2 analytically ! ! D89 D(37,33,48,58) 170.5433 calculate D2E/DX2 analytically ! ! D90 D(44,33,48,52) -172.766 calculate D2E/DX2 analytically ! ! D91 D(44,33,48,58) -1.2167 calculate D2E/DX2 analytically ! ! D92 D(33,32,34,36) -5.9122 calculate D2E/DX2 analytically ! ! D93 D(46,32,34,36) -17.7123 calculate D2E/DX2 analytically ! ! D94 D(48,32,34,36) -167.3481 calculate D2E/DX2 analytically ! ! D95 D(33,32,46,45) 1.404 calculate D2E/DX2 analytically ! ! D96 D(34,32,46,45) 13.1325 calculate D2E/DX2 analytically ! ! D97 D(48,32,46,45) 163.2683 calculate D2E/DX2 analytically ! ! D98 D(34,32,48,52) -10.3164 calculate D2E/DX2 analytically ! ! D99 D(34,32,48,58) 172.0967 calculate D2E/DX2 analytically ! ! D100 D(46,32,48,52) -179.7878 calculate D2E/DX2 analytically ! ! D101 D(46,32,48,58) 2.6253 calculate D2E/DX2 analytically ! ! D102 D(32,33,37,36) -1.947 calculate D2E/DX2 analytically ! ! D103 D(32,33,37,38) 178.0941 calculate D2E/DX2 analytically ! ! D104 D(44,33,37,36) 179.717 calculate D2E/DX2 analytically ! ! D105 D(44,33,37,38) -0.2418 calculate D2E/DX2 analytically ! ! D106 D(32,33,44,42) -178.4424 calculate D2E/DX2 analytically ! ! D107 D(32,33,44,45) 1.7482 calculate D2E/DX2 analytically ! ! D108 D(37,33,44,42) -0.0776 calculate D2E/DX2 analytically ! ! D109 D(37,33,44,45) -179.8871 calculate D2E/DX2 analytically ! ! D110 D(32,34,36,35) -173.0589 calculate D2E/DX2 analytically ! ! D111 D(32,34,36,37) 6.45 calculate D2E/DX2 analytically ! ! D112 D(31,35,36,34) 156.6285 calculate D2E/DX2 analytically ! ! D113 D(31,35,36,37) -22.8481 calculate D2E/DX2 analytically ! ! D114 D(34,36,37,33) -3.1274 calculate D2E/DX2 analytically ! ! D115 D(34,36,37,38) 176.8273 calculate D2E/DX2 analytically ! ! D116 D(35,36,37,33) 176.4065 calculate D2E/DX2 analytically ! ! D117 D(35,36,37,38) -3.6388 calculate D2E/DX2 analytically ! ! D118 D(33,37,38,39) -179.0036 calculate D2E/DX2 analytically ! ! D119 D(33,37,38,40) 0.3526 calculate D2E/DX2 analytically ! ! D120 D(36,37,38,39) 1.0448 calculate D2E/DX2 analytically ! ! D121 D(36,37,38,40) -179.5991 calculate D2E/DX2 analytically ! ! D122 D(37,38,40,41) 179.884 calculate D2E/DX2 analytically ! ! D123 D(37,38,40,42) -0.1625 calculate D2E/DX2 analytically ! ! D124 D(39,38,40,41) -0.7694 calculate D2E/DX2 analytically ! ! D125 D(39,38,40,42) 179.1841 calculate D2E/DX2 analytically ! ! D126 D(38,40,42,43) 179.9533 calculate D2E/DX2 analytically ! ! D127 D(38,40,42,44) -0.1409 calculate D2E/DX2 analytically ! ! D128 D(41,40,42,43) -0.0934 calculate D2E/DX2 analytically ! ! D129 D(41,40,42,44) 179.8125 calculate D2E/DX2 analytically ! ! D130 D(40,42,44,33) 0.265 calculate D2E/DX2 analytically ! ! D131 D(40,42,44,45) -179.9555 calculate D2E/DX2 analytically ! ! D132 D(43,42,44,33) -179.8257 calculate D2E/DX2 analytically ! ! D133 D(43,42,44,45) -0.0462 calculate D2E/DX2 analytically ! ! D134 D(33,44,45,46) -0.5456 calculate D2E/DX2 analytically ! ! D135 D(33,44,45,47) 179.5005 calculate D2E/DX2 analytically ! ! D136 D(42,44,45,46) 179.6627 calculate D2E/DX2 analytically ! ! D137 D(42,44,45,47) -0.2912 calculate D2E/DX2 analytically ! ! D138 D(44,45,46,32) -0.8615 calculate D2E/DX2 analytically ! ! D139 D(47,45,46,32) 179.0885 calculate D2E/DX2 analytically ! ! D140 D(32,48,52,49) 2.649 calculate D2E/DX2 analytically ! ! D141 D(32,48,52,53) -177.117 calculate D2E/DX2 analytically ! ! D142 D(58,48,52,49) -179.7901 calculate D2E/DX2 analytically ! ! D143 D(58,48,52,53) 0.4439 calculate D2E/DX2 analytically ! ! D144 D(32,48,58,56) 177.5775 calculate D2E/DX2 analytically ! ! D145 D(32,48,58,59) -2.4552 calculate D2E/DX2 analytically ! ! D146 D(52,48,58,56) -0.2432 calculate D2E/DX2 analytically ! ! D147 D(52,48,58,59) 179.724 calculate D2E/DX2 analytically ! ! D148 D(50,49,52,48) 176.8483 calculate D2E/DX2 analytically ! ! D149 D(50,49,52,53) -3.3691 calculate D2E/DX2 analytically ! ! D150 D(51,49,52,48) 5.3968 calculate D2E/DX2 analytically ! ! D151 D(51,49,52,53) -174.8205 calculate D2E/DX2 analytically ! ! D152 D(48,52,53,54) -0.2488 calculate D2E/DX2 analytically ! ! D153 D(49,52,53,54) 179.9793 calculate D2E/DX2 analytically ! ! D154 D(52,53,54,55) 179.9121 calculate D2E/DX2 analytically ! ! D155 D(52,53,54,56) -0.1539 calculate D2E/DX2 analytically ! ! D156 D(53,54,56,57) -179.7588 calculate D2E/DX2 analytically ! ! D157 D(53,54,56,58) 0.328 calculate D2E/DX2 analytically ! ! D158 D(55,54,56,57) 0.172 calculate D2E/DX2 analytically ! ! D159 D(55,54,56,58) -179.7412 calculate D2E/DX2 analytically ! ! D160 D(54,56,58,48) -0.1161 calculate D2E/DX2 analytically ! ! D161 D(54,56,58,59) 179.9192 calculate D2E/DX2 analytically ! ! D162 D(57,56,58,48) 179.9699 calculate D2E/DX2 analytically ! ! D163 D(57,56,58,59) 0.0052 calculate D2E/DX2 analytically ! ! D164 D(61,60,62,4) 104.6979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Dec 29 13:29:39 2012, MaxMem= 131072000 cpu: 0.0 (Enter e:\G09W\l202.exe) Stoichiometry C22H20Cu2N8O10(3) Framework group CI[X(C22H20Cu2N8O10)] Deg. of freedom 90 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.336803 -0.075417 3.394845 2 7 0 -1.766514 -0.527084 2.144381 3 8 0 0.702776 -1.125894 1.957467 4 8 0 0.502563 -1.990537 -0.106310 5 6 0 0.030058 -1.466916 0.911157 6 6 0 -1.456726 -1.157221 1.010236 7 6 0 -2.458151 -1.452039 0.087857 8 1 0 -2.215942 -1.949475 -0.844571 9 6 0 -3.770254 -1.072513 0.403351 10 1 0 -4.571571 -1.291275 -0.296281 11 6 0 -4.056847 -0.416878 1.604397 12 1 0 -5.059230 -0.110004 1.880557 13 6 0 -2.999697 -0.150915 2.473596 14 6 0 -3.069323 0.547817 3.828243 15 8 0 -1.904111 0.658932 4.411650 16 8 0 -4.144619 0.937768 4.258115 17 7 0 0.948218 -0.148325 4.976071 18 7 0 2.758271 -1.061736 3.810918 19 1 0 3.700883 -1.412893 3.857504 20 1 0 2.191220 -1.192400 2.973301 21 6 0 2.243734 -0.580416 4.953712 22 7 0 3.067144 -0.552933 6.027355 23 6 0 2.568953 -0.079884 7.161069 24 1 0 3.249976 -0.065935 8.011129 25 6 0 1.253463 0.379149 7.289847 26 1 0 0.861029 0.759047 8.224407 27 6 0 0.473498 0.323099 6.148072 28 1 0 -0.561123 0.652573 6.127067 29 8 0 0.325498 1.975434 2.654159 30 1 0 -0.248833 2.589948 3.130411 31 1 0 0.049285 2.038781 1.705037 32 29 0 0.336803 0.075417 -3.394845 33 7 0 1.766514 0.527084 -2.144381 34 8 0 -0.702776 1.125894 -1.957467 35 8 0 -0.502563 1.990537 0.106310 36 6 0 -0.030058 1.466916 -0.911157 37 6 0 1.456726 1.157221 -1.010236 38 6 0 2.458151 1.452039 -0.087857 39 1 0 2.215942 1.949475 0.844571 40 6 0 3.770254 1.072513 -0.403351 41 1 0 4.571571 1.291275 0.296281 42 6 0 4.056847 0.416878 -1.604397 43 1 0 5.059230 0.110004 -1.880557 44 6 0 2.999697 0.150915 -2.473596 45 6 0 3.069323 -0.547817 -3.828243 46 8 0 1.904111 -0.658932 -4.411650 47 8 0 4.144619 -0.937768 -4.258115 48 7 0 -0.948218 0.148325 -4.976071 49 7 0 -2.758271 1.061736 -3.810918 50 1 0 -3.700883 1.412893 -3.857504 51 1 0 -2.191220 1.192400 -2.973301 52 6 0 -2.243734 0.580416 -4.953712 53 7 0 -3.067144 0.552933 -6.027355 54 6 0 -2.568953 0.079884 -7.161069 55 1 0 -3.249976 0.065935 -8.011129 56 6 0 -1.253463 -0.379149 -7.289847 57 1 0 -0.861029 -0.759047 -8.224407 58 6 0 -0.473498 -0.323099 -6.148072 59 1 0 0.561123 -0.652573 -6.127067 60 8 0 -0.325498 -1.975434 -2.654159 61 1 0 0.248833 -2.589948 -3.130411 62 1 0 -0.049285 -2.038781 -1.705037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1345654 0.0463339 0.0375942 Leave Link 202 at Sat Dec 29 13:29:39 2012, MaxMem= 131072000 cpu: 0.0 (Enter e:\G09W\l301.exe) Basis read from chk: 2cupydcd1.chk (5D, 7F) Pseudo-potential data read from chk file. There are 352 symmetry adapted basis functions of AG symmetry. There are 352 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 704 basis functions, 1364 primitive gaussians, 748 cartesian basis functions 164 alpha electrons 162 beta electrons nuclear repulsion energy 5994.2317647381 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 62 NActive= 62 NUniq= 31 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 20724. Leave Link 301 at Sat Dec 29 13:29:39 2012, MaxMem= 131072000 cpu: 0.0 (Enter e:\G09W\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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 165835 LenC2= 19664 LenP2D= 60934. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 704 RedAO= T NBF= 352 352 NBsUse= 704 1.00D-06 NBFU= 352 352 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 4078 NPtTot= 529784 NUsed= 548767 NTot= 548783 NSgBfM= 658 659 659 660 665 NAtAll= 62 62. Leave Link 302 at Sat Dec 29 13:29:44 2012, MaxMem= 131072000 cpu: 5.0 (Enter e:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Dec 29 13:29:45 2012, MaxMem= 131072000 cpu: 1.0 (Enter e:\G09W\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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= -2434.24566909838 Initial guess orbital symmetries: Alpha Orbitals: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Beta Orbitals: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 3-AU. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Sat Dec 29 13:30:04 2012, MaxMem= 131072000 cpu: 19.0 (Enter e:\G09W\l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 400 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. 548259 words used for storage of precomputed grid. IEnd= 2399487 IEndB= 2399487 NGot= 131072000 MDV= 129393566 LenX= 129393566 LenY= 128833314 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 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. Petite list used in FoFCou. E= -2395.11294442076 DIIS: error= 3.99D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2395.11294442076 IErMin= 1 ErrMin= 3.99D-01 ErrMax= 3.99D-01 EMaxC= 1.00D-01 BMatC= 1.42D+02 BMatP= 1.42D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.033 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 GapD= -0.033 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=6.43D-02 MaxDP=5.68D+00 OVMax= 9.95D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.70D-03 CP: 9.96D-01 E= -2406.87036526941 Delta-E= -11.757420848644 Rises=F Damp=T DIIS: error= 2.46D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2406.87036526941 IErMin= 2 ErrMin= 2.46D-01 ErrMax= 2.46D-01 EMaxC= 1.00D-01 BMatC= 5.78D+01 BMatP= 1.42D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.134D+01 0.234D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.157 Goal= None Shift= 0.000 Gap= -0.296 Goal= None Shift= 0.000 RMSDP=2.39D-02 MaxDP=1.23D+00 DE=-1.18D+01 OVMax= 8.19D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-02 CP: 9.17D-01 3.00D+00 E= -2378.53517092973 Delta-E= 28.335194339676 Rises=F Damp=F DIIS: error= 1.70D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2406.87036526941 IErMin= 3 ErrMin= 1.70D-01 ErrMax= 1.70D-01 EMaxC= 1.00D-01 BMatC= 1.60D+02 BMatP= 5.78D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.539D+00 0.306D-01 0.430D+00 Coeff: 0.539D+00 0.306D-01 0.430D+00 Gap= -0.238 Goal= None Shift= 0.000 Gap= -0.024 Goal= None Shift= 0.000 RMSDP=3.15D-02 MaxDP=2.76D+00 DE= 2.83D+01 OVMax= 9.36D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-02 CP: 9.42D-01 2.82D-01 1.09D-01 E= -2386.48715979643 Delta-E= -7.951988866696 Rises=F Damp=F DIIS: error= 1.53D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2406.87036526941 IErMin= 4 ErrMin= 1.53D-01 ErrMax= 1.53D-01 EMaxC= 1.00D-01 BMatC= 8.87D+01 BMatP= 5.78D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.449D+00 0.126D-01 0.324D+00 0.215D+00 Coeff: 0.449D+00 0.126D-01 0.324D+00 0.215D+00 Gap= -0.349 Goal= None Shift= 0.000 Gap= -0.004 Goal= None Shift= 0.000 RMSDP=1.50D-02 MaxDP=3.22D+00 DE=-7.95D+00 OVMax= 9.84D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-03 CP: 9.34D-01 1.73D-01 1.41D-01 7.03D-02 E= -2417.36074798579 Delta-E= -30.873588189359 Rises=F Damp=F DIIS: error= 6.97D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2417.36074798579 IErMin= 5 ErrMin= 6.97D-02 ErrMax= 6.97D-02 EMaxC= 1.00D-01 BMatC= 3.32D+01 BMatP= 5.78D+01 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.643D+00 0.119D+01 0.636D-02 0.116D+00 0.335D+00 Coeff-En: 0.210D+00 0.136D-01 0.000D+00 0.238D+00 0.539D+00 Coeff: -0.484D-01 0.369D+00 0.193D-02 0.201D+00 0.477D+00 Gap= -0.137 Goal= None Shift= 0.000 Gap= -0.197 Goal= None Shift= 0.000 RMSDP=6.30D-03 MaxDP=3.97D-01 DE=-3.09D+01 OVMax= 9.33D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.69D-03 CP: 9.30D-01 1.43D-01 1.14D-01 8.01D-02 3.70D-01 E= -2413.54911252032 Delta-E= 3.811635465467 Rises=F Damp=F DIIS: error= 7.58D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2417.36074798579 IErMin= 5 ErrMin= 6.97D-02 ErrMax= 7.58D-02 EMaxC= 1.00D-01 BMatC= 4.11D+01 BMatP= 3.32D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.177D+00 0.814D-02 0.000D+00 0.188D+00 0.421D+00 0.206D+00 Coeff: 0.177D+00 0.814D-02 0.000D+00 0.188D+00 0.421D+00 0.206D+00 Gap= 0.413 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.08D-03 MaxDP=4.09D-01 DE= 3.81D+00 OVMax= 7.49D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-03 CP: 9.27D-01 1.08D-01 7.13D-02 1.01D-01 4.33D-01 CP: 3.95D-01 E= -2428.47435997343 Delta-E= -14.925247453113 Rises=F Damp=F DIIS: error= 4.01D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2428.47435997343 IErMin= 7 ErrMin= 4.01D-02 ErrMax= 4.01D-02 EMaxC= 1.00D-01 BMatC= 9.79D+00 BMatP= 3.32D+01 IDIUse=3 WtCom= 5.99D-01 WtEn= 4.01D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.490D-01 0.204D+00-0.234D-01-0.257D-01 0.229D+00 0.140D+00 Coeff-Com: 0.526D+00 Coeff-En: 0.110D+00 0.230D-02 0.000D+00 0.000D+00 0.215D+00 0.916D-01 Coeff-En: 0.582D+00 Coeff: 0.147D-01 0.123D+00-0.140D-01-0.154D-01 0.223D+00 0.121D+00 Coeff: 0.548D+00 Gap= -0.286 Goal= None Shift= 0.000 Gap= -0.260 Goal= None Shift= 0.000 RMSDP=4.18D-03 MaxDP=2.21D-01 DE=-1.49D+01 OVMax= 9.11D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-03 CP: 9.31D-01 3.18D-02 7.01D-02 7.00D-02 5.09D-01 CP: 3.20D-01 3.26D-01 E= -2431.34994500052 Delta-E= -2.875585027083 Rises=F Damp=F DIIS: error= 4.52D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2431.34994500052 IErMin= 7 ErrMin= 4.01D-02 ErrMax= 4.52D-02 EMaxC= 1.00D-01 BMatC= 7.54D+00 BMatP= 9.79D+00 IDIUse=3 WtCom= 5.99D-01 WtEn= 4.01D-01 Coeff-Com: -0.263D+00 0.460D+00-0.161D-01-0.388D-01 0.755D-01 0.568D-01 Coeff-Com: 0.289D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.296D+00 0.704D+00 Coeff: -0.158D+00 0.276D+00-0.965D-02-0.233D-01 0.452D-01 0.340D-01 Coeff: 0.292D+00 0.544D+00 Gap= 0.146 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.92D-03 MaxDP=2.98D-01 DE=-2.88D+00 OVMax= 5.92D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-03 CP: 9.28D-01 6.22D-02 7.45D-02 6.95D-02 5.55D-01 CP: 4.04D-01 4.63D-01 3.94D-01 E= -2431.58729109361 Delta-E= -0.237346093098 Rises=F Damp=F DIIS: error= 3.40D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2431.58729109361 IErMin= 9 ErrMin= 3.40D-02 ErrMax= 3.40D-02 EMaxC= 1.00D-01 BMatC= 6.28D+00 BMatP= 7.54D+00 IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.123D+00 0.234D+00-0.951D-02-0.270D-01-0.921D-02-0.177D-01 Coeff-Com: 0.215D+00 0.425D+00 0.312D+00 Coeff-En: 0.120D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.121D+00 0.419D+00 0.448D+00 Coeff: -0.773D-01 0.155D+00-0.627D-02-0.178D-01-0.608D-02-0.117D-01 Coeff: 0.183D+00 0.423D+00 0.358D+00 Gap= 0.241 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=3.92D-01 DE=-2.37D-01 OVMax= 8.21D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 6.19D-04 CP: 9.31D-01 4.28D-02 6.46D-02 6.74D-02 4.93D-01 CP: 3.14D-01 4.81D-01 6.64D-01 4.00D-01 E= -2433.12571873181 Delta-E= -1.538427638192 Rises=F Damp=F DIIS: error= 9.56D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2433.12571873181 IErMin=10 ErrMin= 9.56D-03 ErrMax= 9.56D-03 EMaxC= 1.00D-01 BMatC= 4.36D-01 BMatP= 6.28D+00 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.56D-02 Coeff-Com: -0.420D-01 0.650D-01 0.230D-02-0.405D-02-0.334D-01-0.166D-02 Coeff-Com: 0.428D-01 0.164D+00 0.196D+00 0.611D+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 0.230D-01 0.977D+00 Coeff: -0.380D-01 0.588D-01 0.208D-02-0.366D-02-0.302D-01-0.150D-02 Coeff: 0.387D-01 0.148D+00 0.180D+00 0.646D+00 Gap= 0.174 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.42D-04 MaxDP=5.49D-02 DE=-1.54D+00 OVMax= 8.64D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 3.58D-04 CP: 9.30D-01 4.73D-02 6.76D-02 6.81D-02 4.95D-01 CP: 3.27D-01 4.79D-01 6.63D-01 4.19D-01 8.78D-01 E= -2433.18921815678 Delta-E= -0.063499424978 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2433.18921815678 IErMin=11 ErrMin= 4.29D-03 ErrMax= 4.29D-03 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 4.36D-01 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: -0.537D-02 0.442D-02 0.210D-02-0.819D-03-0.133D-01 0.103D-01 Coeff-Com: 0.244D-01 0.231D-01 0.620D-01 0.374D+00 0.519D+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 0.204D+00 0.796D+00 Coeff: -0.514D-02 0.423D-02 0.201D-02-0.783D-03-0.127D-01 0.983D-02 Coeff: 0.234D-01 0.221D-01 0.593D-01 0.366D+00 0.531D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=4.82D-02 DE=-6.35D-02 OVMax= 5.20D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 9.30D-01 4.84D-02 6.77D-02 6.78D-02 4.88D-01 CP: 3.34D-01 4.88D-01 6.37D-01 4.07D-01 9.92D-01 CP: 6.15D-01 E= -2433.20636905222 Delta-E= -0.017150895434 Rises=F Damp=F DIIS: error= 3.82D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2433.20636905222 IErMin=12 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 1.37D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.195D-02-0.692D-02 0.747D-03 0.109D-02 0.238D-04 0.673D-02 Coeff-Com: 0.208D-01 0.418D-02 0.388D-01 0.236D-01 0.348D+00 0.561D+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 0.309D+00 0.691D+00 Coeff: 0.188D-02-0.666D-02 0.718D-03 0.105D-02 0.229D-04 0.647D-02 Coeff: 0.200D-01 0.402D-02 0.373D-01 0.227D-01 0.346D+00 0.566D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=1.07D-02 DE=-1.72D-02 OVMax= 2.14D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 7.51D-05 CP: 9.30D-01 4.98D-02 6.85D-02 6.80D-02 4.89D-01 CP: 3.39D-01 4.89D-01 6.32D-01 4.07D-01 9.86D-01 CP: 7.59D-01 9.76D-01 E= -2433.21636626976 Delta-E= -0.009997217545 Rises=F Damp=F DIIS: error= 2.71D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2433.21636626976 IErMin=13 ErrMin= 2.71D-03 ErrMax= 2.71D-03 EMaxC= 1.00D-01 BMatC= 3.77D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: 0.280D-02-0.760D-02 0.101D-03 0.193D-02 0.632D-02 0.145D-02 Coeff-Com: 0.165D-01 0.684D-02 0.326D-01-0.141D+00 0.140D+00 0.349D+00 Coeff-Com: 0.591D+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 0.383D-01 0.000D+00 Coeff-En: 0.962D+00 Coeff: 0.273D-02-0.740D-02 0.985D-04 0.188D-02 0.615D-02 0.141D-02 Coeff: 0.160D-01 0.665D-02 0.317D-01-0.137D+00 0.137D+00 0.340D+00 Coeff: 0.601D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=6.79D-03 DE=-1.00D-02 OVMax= 1.62D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 9.30D-01 5.06D-02 6.91D-02 6.82D-02 4.90D-01 CP: 3.41D-01 4.88D-01 6.28D-01 4.14D-01 9.76D-01 CP: 8.40D-01 1.15D+00 6.77D-01 E= -2433.22073308286 Delta-E= -0.004366813097 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2433.22073308286 IErMin=14 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 3.77D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.638D-03-0.361D-02 0.189D-03 0.143D-02 0.682D-02 0.178D-03 Coeff-Com: 0.125D-01 0.111D-01 0.191D-01-0.750D-01 0.288D-01-0.100D+00 Coeff-Com: 0.280D+00 0.819D+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: 0.626D-03-0.353D-02 0.185D-03 0.141D-02 0.669D-02 0.174D-03 Coeff: 0.122D-01 0.108D-01 0.187D-01-0.735D-01 0.282D-01-0.984D-01 Coeff: 0.274D+00 0.822D+00 Gap= 0.164 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=2.74D-03 DE=-4.37D-03 OVMax= 5.44D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 9.30D-01 5.17D-02 6.98D-02 6.85D-02 4.91D-01 CP: 3.42D-01 4.88D-01 6.24D-01 4.14D-01 9.76D-01 CP: 8.83D-01 1.18D+00 8.44D-01 7.20D-01 E= -2433.22259693247 Delta-E= -0.001863849615 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2433.22259693247 IErMin=15 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 1.59D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.218D-02 0.248D-02 0.230D-03 0.536D-04 0.314D-02 0.924D-04 Coeff-Com: 0.418D-02 0.577D-02-0.152D-02 0.600D-01-0.861D-02-0.382D+00 Coeff-Com: -0.312D+00 0.573D+00 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-02 0.245D-02 0.227D-03 0.530D-04 0.310D-02 0.912D-04 Coeff: 0.413D-02 0.570D-02-0.150D-02 0.592D-01-0.850D-02-0.377D+00 Coeff: -0.308D+00 0.565D+00 0.106D+01 Gap= 0.164 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=6.01D-03 DE=-1.86D-03 OVMax= 7.01D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 9.30D-01 5.30D-02 7.07D-02 6.89D-02 4.94D-01 CP: 3.43D-01 4.89D-01 6.19D-01 4.14D-01 9.72D-01 CP: 9.35D-01 1.18D+00 8.79D-01 1.08D+00 1.13D+00 E= -2433.22355255019 Delta-E= -0.000955617714 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2433.22355255019 IErMin=16 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 6.96D-04 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.661D-03 0.831D-03 0.128D-03-0.255D-03 0.416D-03-0.596D-04 Coeff-Com: 0.610D-03-0.910D-03-0.151D-02 0.266D-01 0.164D-01-0.126D+00 Coeff-Com: -0.156D+00 0.107D+00 0.577D+00 0.557D+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 0.356D-01 0.964D+00 Coeff: -0.659D-03 0.828D-03 0.127D-03-0.254D-03 0.415D-03-0.594D-04 Coeff: 0.608D-03-0.907D-03-0.151D-02 0.266D-01 0.163D-01-0.125D+00 Coeff: -0.155D+00 0.106D+00 0.575D+00 0.558D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=1.72D-03 DE=-9.56D-04 OVMax= 2.48D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 9.56D-06 CP: 9.30D-01 5.29D-02 7.07D-02 6.88D-02 4.93D-01 CP: 3.43D-01 4.89D-01 6.20D-01 4.15D-01 9.72D-01 CP: 9.43D-01 1.16D+00 8.55D-01 1.03D+00 1.33D+00 CP: 7.44D-01 E= -2433.22367266883 Delta-E= -0.000120118642 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2433.22367266883 IErMin=17 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 6.96D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.891D-04 0.729D-04 0.428D-04-0.120D-03-0.584D-05-0.625D-04 Coeff-Com: 0.168D-04-0.151D-02 0.582D-03 0.319D-02 0.158D-01-0.176D-01 Coeff-Com: -0.351D-01 0.132D-01 0.218D+00 0.327D+00 0.477D+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 0.414D-01 0.959D+00 Coeff: -0.890D-04 0.728D-04 0.428D-04-0.119D-03-0.584D-05-0.624D-04 Coeff: 0.168D-04-0.151D-02 0.581D-03 0.319D-02 0.158D-01-0.176D-01 Coeff: -0.350D-01 0.132D-01 0.217D+00 0.327D+00 0.478D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=8.19D-06 MaxDP=5.16D-04 DE=-1.20D-04 OVMax= 8.89D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 9.30D-01 5.28D-02 7.06D-02 6.88D-02 4.93D-01 CP: 3.43D-01 4.89D-01 6.20D-01 4.16D-01 9.72D-01 CP: 9.40D-01 1.15D+00 8.51D-01 1.01D+00 1.25D+00 CP: 7.57D-01 7.00D-01 E= -2433.22370204520 Delta-E= -0.000029376370 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2433.22370204520 IErMin=18 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.255D-04-0.111D-04-0.262D-04-0.222D-04-0.134D-04 Coeff-Com: -0.155D-03-0.573D-03 0.634D-03-0.150D-02 0.482D-02 0.490D-02 Coeff-Com: 0.745D-03 0.283D-02 0.340D-01 0.682D-01 0.180D+00 0.707D+00 Coeff: -0.119D-04 0.255D-04-0.111D-04-0.262D-04-0.222D-04-0.134D-04 Coeff: -0.155D-03-0.573D-03 0.634D-03-0.150D-02 0.482D-02 0.490D-02 Coeff: 0.745D-03 0.283D-02 0.340D-01 0.682D-01 0.180D+00 0.707D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=3.27D-04 DE=-2.94D-05 OVMax= 5.37D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 9.30D-01 5.27D-02 7.05D-02 6.87D-02 4.93D-01 CP: 3.43D-01 4.89D-01 6.20D-01 4.16D-01 9.71D-01 CP: 9.39D-01 1.15D+00 8.43D-01 1.01D+00 1.26D+00 CP: 7.68D-01 7.63D-01 1.03D+00 E= -2433.22370379202 Delta-E= -0.000001746819 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2433.22370379202 IErMin=19 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.709D-05-0.865D-05-0.511D-06-0.717D-05-0.579D-06 Coeff-Com: -0.120D-03-0.396D-05 0.269D-03-0.168D-02-0.639D-03 0.368D-02 Coeff-Com: 0.639D-02 0.701D-02-0.180D-01-0.331D-01-0.196D-01 0.334D+00 Coeff-Com: 0.721D+00 Coeff: 0.105D-04-0.709D-05-0.865D-05-0.511D-06-0.717D-05-0.579D-06 Coeff: -0.120D-03-0.396D-05 0.269D-03-0.168D-02-0.639D-03 0.368D-02 Coeff: 0.639D-02 0.701D-02-0.180D-01-0.331D-01-0.196D-01 0.334D+00 Coeff: 0.721D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.36D-04 DE=-1.75D-06 OVMax= 2.60D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2433.22370455771 Delta-E= -0.000000765694 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370455771 IErMin=20 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-05-0.263D-05-0.763D-06-0.102D-05-0.632D-06 0.185D-05 Coeff-Com: -0.399D-04 0.150D-03 0.481D-04-0.758D-03-0.127D-02 0.699D-03 Coeff-Com: 0.388D-02 0.558D-02-0.174D-01-0.363D-01-0.573D-01 0.193D-01 Coeff-Com: 0.444D+00 0.639D+00 Coeff: 0.253D-05-0.263D-05-0.763D-06-0.102D-05-0.632D-06 0.185D-05 Coeff: -0.399D-04 0.150D-03 0.481D-04-0.758D-03-0.127D-02 0.699D-03 Coeff: 0.388D-02 0.558D-02-0.174D-01-0.363D-01-0.573D-01 0.193D-01 Coeff: 0.444D+00 0.639D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.90D-04 DE=-7.66D-07 OVMax= 2.22D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 6.03D-07 CP: 1.00D+00 E= -2433.22370486863 Delta-E= -0.000000310914 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370486863 IErMin=20 ErrMin= 6.43D-06 ErrMax= 6.43D-06 EMaxC= 1.00D-01 BMatC= 8.32D-08 BMatP= 7.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.586D-05-0.100D-05 0.418D-05 0.822D-06 0.987D-05 Coeff-Com: 0.676D-04-0.183D-04 0.468D-04-0.308D-03-0.495D-03 0.556D-03 Coeff-Com: 0.323D-03-0.354D-02-0.679D-02-0.176D-01-0.587D-01 0.859D-02 Coeff-Com: 0.237D+00 0.840D+00 Coeff: 0.377D-05-0.586D-05-0.100D-05 0.418D-05 0.822D-06 0.987D-05 Coeff: 0.676D-04-0.183D-04 0.468D-04-0.308D-03-0.495D-03 0.556D-03 Coeff: 0.323D-03-0.354D-02-0.679D-02-0.176D-01-0.587D-01 0.859D-02 Coeff: 0.237D+00 0.840D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=1.76D-04 DE=-3.11D-07 OVMax= 1.88D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.42D+00 E= -2433.22370496844 Delta-E= -0.000000099815 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370496844 IErMin=20 ErrMin= 4.52D-06 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 8.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05 0.528D-05 0.114D-05-0.992D-06 0.428D-05 0.144D-05 Coeff-Com: -0.187D-04 0.244D-03 0.111D-03-0.366D-03-0.416D-03-0.200D-02 Coeff-Com: 0.185D-02 0.575D-02 0.607D-02-0.323D-01-0.107D+00-0.244D-01 Coeff-Com: 0.536D+00 0.617D+00 Coeff: -0.364D-05 0.528D-05 0.114D-05-0.992D-06 0.428D-05 0.144D-05 Coeff: -0.187D-04 0.244D-03 0.111D-03-0.366D-03-0.416D-03-0.200D-02 Coeff: 0.185D-02 0.575D-02 0.607D-02-0.323D-01-0.107D+00-0.244D-01 Coeff: 0.536D+00 0.617D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=1.10D-04 DE=-9.98D-08 OVMax= 1.18D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.69D+00 1.39D+00 E= -2433.22370501875 Delta-E= -0.000000050302 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370501875 IErMin=20 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-06-0.750D-06 0.147D-06 0.660D-05-0.311D-04-0.721D-05 Coeff-Com: 0.998D-04 0.169D-03 0.479D-04-0.299D-03-0.146D-02 0.283D-02 Coeff-Com: 0.637D-02 0.125D-01 0.204D-01-0.566D-01-0.150D+00-0.214D+00 Coeff-Com: 0.281D+00 0.110D+01 Coeff: -0.356D-06-0.750D-06 0.147D-06 0.660D-05-0.311D-04-0.721D-05 Coeff: 0.998D-04 0.169D-03 0.479D-04-0.299D-03-0.146D-02 0.283D-02 Coeff: 0.637D-02 0.125D-01 0.204D-01-0.566D-01-0.150D+00-0.214D+00 Coeff: 0.281D+00 0.110D+01 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=1.53D-04 DE=-5.03D-08 OVMax= 1.69D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 2.04D+00 2.06D+00 1.65D+00 E= -2433.22370505465 Delta-E= -0.000000035900 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370505465 IErMin=20 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-06 0.543D-06 0.197D-05-0.125D-04-0.120D-05-0.162D-04 Coeff-Com: 0.293D-04 0.101D-03 0.628D-04-0.400D-03 0.814D-03 0.144D-02 Coeff-Com: 0.387D-02 0.172D-01-0.308D-03-0.664D-01-0.236D+00-0.356D-01 Coeff-Com: 0.515D+00 0.800D+00 Coeff: -0.754D-06 0.543D-06 0.197D-05-0.125D-04-0.120D-05-0.162D-04 Coeff: 0.293D-04 0.101D-03 0.628D-04-0.400D-03 0.814D-03 0.144D-02 Coeff: 0.387D-02 0.172D-01-0.308D-03-0.664D-01-0.236D+00-0.356D-01 Coeff: 0.515D+00 0.800D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=7.50D-05 DE=-3.59D-08 OVMax= 8.15D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 2.20D+00 2.38D+00 2.06D+00 1.25D+00 E= -2433.22370506300 Delta-E= -0.000000008351 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370506300 IErMin=20 ErrMin= 8.09D-07 ErrMax= 8.09D-07 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-06-0.297D-06 0.117D-05-0.434D-06-0.454D-04-0.413D-04 Coeff-Com: -0.278D-04 0.118D-03 0.300D-03-0.267D-03-0.127D-02-0.224D-02 Coeff-Com: 0.348D-02 0.211D-01 0.110D-01-0.717D-01-0.135D+00-0.828D-01 Coeff-Com: 0.530D+00 0.728D+00 Coeff: -0.524D-06-0.297D-06 0.117D-05-0.434D-06-0.454D-04-0.413D-04 Coeff: -0.278D-04 0.118D-03 0.300D-03-0.267D-03-0.127D-02-0.224D-02 Coeff: 0.348D-02 0.211D-01 0.110D-01-0.717D-01-0.135D+00-0.828D-01 Coeff: 0.530D+00 0.728D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=4.36D-05 DE=-8.35D-09 OVMax= 4.87D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 2.29D+00 2.56D+00 2.30D+00 1.51D+00 CP: 1.07D+00 E= -2433.22370506525 Delta-E= -0.000000002254 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370506525 IErMin=20 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-07 0.314D-05-0.593D-06-0.103D-04-0.849D-05-0.439D-04 Coeff-Com: 0.496D-04 0.252D-03-0.268D-03-0.897D-03-0.203D-02-0.355D-02 Coeff-Com: 0.889D-02 0.211D-01 0.259D-01-0.438D-01-0.156D+00 0.372D-01 Coeff-Com: 0.289D+00 0.825D+00 Coeff: 0.726D-07 0.314D-05-0.593D-06-0.103D-04-0.849D-05-0.439D-04 Coeff: 0.496D-04 0.252D-03-0.268D-03-0.897D-03-0.203D-02-0.355D-02 Coeff: 0.889D-02 0.211D-01 0.259D-01-0.438D-01-0.156D+00 0.372D-01 Coeff: 0.289D+00 0.825D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=1.50D-05 DE=-2.25D-09 OVMax= 1.70D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 2.32D+00 2.62D+00 2.36D+00 1.60D+00 CP: 1.28D+00 1.24D+00 E= -2433.22370506563 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370506563 IErMin=20 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05-0.461D-06 0.313D-05 0.662D-05-0.106D-04 0.112D-04 Coeff-Com: 0.761D-04-0.101D-03-0.203D-03-0.547D-03-0.235D-02 0.416D-03 Coeff-Com: 0.871D-02 0.279D-01 0.673D-02-0.672D-01-0.968D-01-0.694D-02 Coeff-Com: 0.426D+00 0.704D+00 Coeff: 0.104D-05-0.461D-06 0.313D-05 0.662D-05-0.106D-04 0.112D-04 Coeff: 0.761D-04-0.101D-03-0.203D-03-0.547D-03-0.235D-02 0.416D-03 Coeff: 0.871D-02 0.279D-01 0.673D-02-0.672D-01-0.968D-01-0.694D-02 Coeff: 0.426D+00 0.704D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=5.65D-06 DE=-3.77D-10 OVMax= 6.91D-06 Cycle 28 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 2.33D+00 2.63D+00 2.38D+00 1.63D+00 CP: 1.37D+00 1.45D+00 1.22D+00 E= -2433.22370506570 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370506570 IErMin=20 ErrMin= 7.62D-08 ErrMax= 7.62D-08 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-07 0.380D-05 0.407D-05 0.821D-05 0.493D-06-0.209D-04 Coeff-Com: -0.100D-04 0.853D-04 0.191D-03-0.225D-03-0.182D-02-0.570D-03 Coeff-Com: 0.654D-02 0.142D-01 0.681D-02-0.548D-01-0.785D-01-0.129D-01 Coeff-Com: 0.362D+00 0.759D+00 Coeff: -0.842D-07 0.380D-05 0.407D-05 0.821D-05 0.493D-06-0.209D-04 Coeff: -0.100D-04 0.853D-04 0.191D-03-0.225D-03-0.182D-02-0.570D-03 Coeff: 0.654D-02 0.142D-01 0.681D-02-0.548D-01-0.785D-01-0.129D-01 Coeff: 0.362D+00 0.759D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.50D-06 DE=-7.46D-11 OVMax= 3.00D-06 Cycle 29 Pass 1 IDiag 1: RMSU= 3.79D-09 CP: 1.00D+00 2.33D+00 2.64D+00 2.39D+00 1.65D+00 CP: 1.42D+00 1.56D+00 1.46D+00 1.22D+00 E= -2433.22370506575 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2433.22370506575 IErMin=20 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-05-0.203D-05 0.299D-05-0.390D-05-0.327D-04 0.189D-04 Coeff-Com: 0.929D-04 0.216D-03 0.396D-03-0.117D-02-0.237D-02-0.298D-02 Coeff-Com: 0.551D-02 0.193D-01-0.157D-02-0.387D-01-0.116D+00-0.184D-01 Coeff-Com: 0.364D+00 0.792D+00 Coeff: 0.154D-05-0.203D-05 0.299D-05-0.390D-05-0.327D-04 0.189D-04 Coeff: 0.929D-04 0.216D-03 0.396D-03-0.117D-02-0.237D-02-0.298D-02 Coeff: 0.551D-02 0.193D-01-0.157D-02-0.387D-01-0.116D+00-0.184D-01 Coeff: 0.364D+00 0.792D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=1.75D-06 DE=-4.91D-11 OVMax= 1.72D-06 Cycle 30 Pass 1 IDiag 1: RMSU= 2.40D-09 CP: 1.00D+00 2.33D+00 2.64D+00 2.39D+00 1.65D+00 CP: 1.44D+00 1.62D+00 1.59D+00 1.51D+00 1.23D+00 E= -2433.22370506571 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 30 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -2433.22370506575 IErMin=20 ErrMin= 3.82D-08 ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 7.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-05-0.165D-05-0.437D-05-0.159D-04 0.205D-04 0.431D-04 Coeff-Com: 0.101D-03 0.369D-03-0.187D-03-0.133D-02-0.361D-02-0.434D-03 Coeff-Com: 0.103D-01 0.133D-01-0.554D-02-0.682D-01-0.111D+00 0.358D-01 Coeff-Com: 0.513D+00 0.617D+00 Coeff: -0.261D-05-0.165D-05-0.437D-05-0.159D-04 0.205D-04 0.431D-04 Coeff: 0.101D-03 0.369D-03-0.187D-03-0.133D-02-0.361D-02-0.434D-03 Coeff: 0.103D-01 0.133D-01-0.554D-02-0.682D-01-0.111D+00 0.358D-01 Coeff: 0.513D+00 0.617D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=9.83D-07 DE= 4.18D-11 OVMax= 8.17D-07 SCF Done: E(UB3LYP) = -2433.22370507 A.U. after 30 cycles Convg = 0.3852D-08 -V/T = 2.0668 = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 = 0.000000000000E+00 KE= 2.280821744526D+03 PE=-1.771811377732D+04 EE= 7.009836562986D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0056, after 2.0000 DiagDN has N= 704 LTot= 2144 but NE2= 3 cannot use DSYEVD. Leave Link 502 at Sat Dec 29 14:16:07 2012, MaxMem= 131072000 cpu: 2763.0 (Enter e:\G09W\l801.exe) Range of M.O.s used for correlation: 1 704 NBasis= 704 NAE= 164 NBE= 162 NFC= 0 NFV= 0 NROrb= 704 NOA= 164 NOB= 162 NVA= 540 NVB= 542 Leave Link 801 at Sat Dec 29 14:16:07 2012, MaxMem= 131072000 cpu: 0.0 (Enter e:\G09W\l1002.exe) Minotr: UHF open shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 131071624 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 5.88D-12 3.33D-08 XBig12= 1.20D+03 8.53D+00. AX will form 3 AO Fock derivatives at one time. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. 3 vectors produced by pass 1 Test12= 5.88D-12 3.33D-08 XBig12= 5.10D+02 3.60D+00. 3 vectors produced by pass 2 Test12= 5.88D-12 3.33D-08 XBig12= 1.89D+02 2.83D+00. 3 vectors produced by pass 3 Test12= 5.88D-12 3.33D-08 XBig12= 1.15D+02 2.59D+00. 3 vectors produced by pass 4 Test12= 5.88D-12 3.33D-08 XBig12= 4.71D+01 1.20D+00. 3 vectors produced by pass 5 Test12= 5.88D-12 3.33D-08 XBig12= 4.11D+01 1.30D+00. 3 vectors produced by pass 6 Test12= 5.88D-12 3.33D-08 XBig12= 1.97D+01 8.88D-01. 3 vectors produced by pass 7 Test12= 5.88D-12 3.33D-08 XBig12= 9.41D+00 5.62D-01. 3 vectors produced by pass 8 Test12= 5.88D-12 3.33D-08 XBig12= 3.39D+00 1.66D-01. 3 vectors produced by pass 9 Test12= 5.88D-12 3.33D-08 XBig12= 1.50D+00 1.28D-01. 3 vectors produced by pass 10 Test12= 5.88D-12 3.33D-08 XBig12= 3.02D-01 1.09D-01. 3 vectors produced by pass 11 Test12= 5.88D-12 3.33D-08 XBig12= 7.79D-02 5.49D-02. 3 vectors produced by pass 12 Test12= 5.88D-12 3.33D-08 XBig12= 2.36D-02 2.11D-02. 3 vectors produced by pass 13 Test12= 5.88D-12 3.33D-08 XBig12= 6.08D-03 1.12D-02. 3 vectors produced by pass 14 Test12= 5.88D-12 3.33D-08 XBig12= 1.69D-03 7.31D-03. 3 vectors produced by pass 15 Test12= 5.88D-12 3.33D-08 XBig12= 4.45D-04 3.22D-03. 3 vectors produced by pass 16 Test12= 5.88D-12 3.33D-08 XBig12= 9.65D-05 1.56D-03. 3 vectors produced by pass 17 Test12= 5.88D-12 3.33D-08 XBig12= 1.38D-05 4.74D-04. 3 vectors produced by pass 18 Test12= 5.88D-12 3.33D-08 XBig12= 1.37D-06 1.57D-04. 3 vectors produced by pass 19 Test12= 5.88D-12 3.33D-08 XBig12= 1.98D-07 6.54D-05. 3 vectors produced by pass 20 Test12= 5.88D-12 3.33D-08 XBig12= 1.84D-08 1.92D-05. 3 vectors produced by pass 21 Test12= 5.88D-12 3.33D-08 XBig12= 3.75D-09 1.40D-05. 3 vectors produced by pass 22 Test12= 5.88D-12 3.33D-08 XBig12= 6.83D-10 2.40D-06. 3 vectors produced by pass 23 Test12= 5.88D-12 3.33D-08 XBig12= 1.17D-10 1.66D-06. 3 vectors produced by pass 24 Test12= 5.88D-12 3.33D-08 XBig12= 1.26D-11 6.12D-07. 3 vectors produced by pass 25 Test12= 5.88D-12 3.33D-08 XBig12= 6.34D-12 2.31D-07. 2 vectors produced by pass 26 Test12= 5.88D-12 3.33D-08 XBig12= 9.98D-13 1.34D-07. 1 vectors produced by pass 27 Test12= 5.88D-12 3.33D-08 XBig12= 2.12D-13 6.40D-08. Inverted reduced A of dimension 81 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Dec 29 16:26:53 2012, MaxMem= 131072000 cpu: 7846.0 (Enter e:\G09W\l1101.exe) Using compressed storage, NAtomX= 62. Will process 63 centers per pass. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 165835 LenC2= 19664 LenP2D= 60934. LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 1 by ecpmxn. Leave Link 1101 at Sat Dec 29 16:27:48 2012, MaxMem= 131072000 cpu: 55.0 (Enter e:\G09W\l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Dec 29 16:27:48 2012, MaxMem= 131072000 cpu: 0.0 (Enter e:\G09W\l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 62. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 131071574. G2DrvN: will do 13 centers at a time, making 5 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 12. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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= 3107 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. G2DrvN: IPasSy=1 do centers 13 through 25. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. G2DrvN: IPasSy=1 do centers 26 through 38. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. G2DrvN: IPasSy=1 do centers 39 through 51. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. G2DrvN: IPasSy=1 do centers 52 through 62. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. OCSyFx: MaxI= 63 MaxJ= 63 IndFxT= 0. OCSyFx: MaxI= 63 MaxJ= 63 IndFxT= 52943814. G2DrvN: IPasSy=2 do centers 0 through 12. G2DrvN: IPasSy=2 do centers 13 through 25. G2DrvN: IPasSy=2 do centers 26 through 38. G2DrvN: IPasSy=2 do centers 39 through 51. G2DrvN: IPasSy=2 do centers 52 through 62. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Dec 29 18:08:57 2012, MaxMem= 131072000 cpu: 6069.0 (Enter e:\G09W\l1002.exe) Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 131071562 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 32 IRICut= 80 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 50.93% of shell-pairs survive. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 93 vectors produced by pass 0 Test12= 1.84D-13 1.04D-09 XBig12= 6.14D-01 8.64D-02. AX will form 31 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.84D-13 1.04D-09 XBig12= 1.18D-01 2.73D-02. 93 vectors produced by pass 2 Test12= 1.84D-13 1.04D-09 XBig12= 2.45D-03 7.58D-03. 93 vectors produced by pass 3 Test12= 1.84D-13 1.04D-09 XBig12= 1.07D-04 7.00D-04. 93 vectors produced by pass 4 Test12= 1.84D-13 1.04D-09 XBig12= 1.24D-06 1.41D-04. 93 vectors produced by pass 5 Test12= 1.84D-13 1.04D-09 XBig12= 3.41D-08 2.12D-05. 92 vectors produced by pass 6 Test12= 1.84D-13 1.04D-09 XBig12= 4.56D-10 1.23D-06. 70 vectors produced by pass 7 Test12= 1.84D-13 1.04D-09 XBig12= 5.93D-12 1.79D-07. 22 vectors produced by pass 8 Test12= 1.84D-13 1.04D-09 XBig12= 8.75D-14 2.13D-08. 5 vectors produced by pass 9 Test12= 1.84D-13 1.04D-09 XBig12= 1.54D-15 3.13D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 32. FullF1: Do perturbations 33 to 64. FullF1: Do perturbations 65 to 96. Isotropic polarizability for W= 0.000000 362.31 Bohr**3. Spurious integrated density or basis function: NE= 326 NElCor= 0 El error=1.06D-02 rel=3.05D-05 Tolerance=1.00D-03 Shell 6 absolute error=1.35D-02 Tolerance=1.20D-02 Shell 123 signed error=3.58D-03 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in e:\G09W\l1002.exe at Sun Dec 30 11:34:10 2012. Job cpu time: 0 days 22 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 3894 Int= 0 D2E= 0 Chk= 74 Scr= 1 From owner-chemistry@ccl.net Mon Dec 31 21:59:00 2012 From: "Jan Labanowski janl-$-speakeasy.net" To: CCL Subject: CCL: Happy New Year 2013 from Administrator Message-Id: <-48034-121231215553-15467-b5YGQwyATRvUnqjGzXRnkQ:server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Mon, 31 Dec 2012 21:55:46 EST MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl- -speakeasy.net] Dear CCL Members, First... All the best for you in the coming (for some it already came...) New 2013. Let us hope that it will not be worse, though it will be a nice surprise if it is better. Next... The formal item. I have to leave tomorrow for Poland due to family emergency. I should be back on the Jan. 10th. During this time, there will not be really anyone to push the button. So, if CCL goes down, you will have some time to reflect to what extent you miss or hate the messages whose Subject: line starts from CCL. While I will try to check my email in Poland, I am not sure how much time I will have to do so. So keep your fingers crossed. Again... All the best in 2013 and enjoy when you can. Jan -- Jan Labanowski CCL Maintainer