Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3141568.cx1/Gau-11107.inp -scrdir=/tmp/pbs.3141568.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 11108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 17-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_con_alt2 %mem=800mb ---------------------------------------------------------------------- #p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read nosymm pop=full opt =conical ---------------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=3/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Leave Link 1 at Tue Nov 17 12:40:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ----------------------------- oniom calc of bchdt at con s1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -0.40413 1.5441 1.75084 L H 38 0. 0. H 0 -0.49017 0.47268 1.42219 L H 0 -1.37601 1.81404 2.24843 L C 0 -0.23524 2.42365 0.51906 L H 0 -0.33084 3.49984 0.82237 L H 0 -1.0844 2.1997 -0.18007 L C 0 1.0793 2.21382 -0.21153 L H 0 1.47105 1.18566 0.01027 L H 0 0.90483 2.27058 -1.31804 L C 0 2.11637 3.24737 0.18097 L H 0 2.17741 3.28651 1.30332 L H 0 1.78184 4.26146 -0.16272 L C 0 3.49023 2.95105 -0.3883 L H 0 3.58413 3.42608 -1.39985 L H 0 3.61986 1.84603 -0.53225 L C 0 4.59391 3.47158 0.51652 L H 0 5.52919 3.61801 -0.08473 L H 0 4.30093 4.47795 0.91651 L C 0 4.87514 2.51551 1.65939 L H 0 3.93707 1.94877 1.91189 L H 0 5.63543 1.75816 1.33259 L C 0 5.36732 3.21812 2.90915 L H 0 6.37643 3.66383 2.70653 L H 0 4.67513 4.06495 3.16121 L C 0 5.46119 2.27113 4.09246 L H 0 5.59722 1.21973 3.72456 L H 0 6.36923 2.52994 4.6995 L C 0 4.25393 2.32009 5.01955 L H 31 0. 0. H 0 4.39461 1.54838 5.82557 L H 0 4.22654 3.3229 5.52646 L C 0 2.98315 2.07322 4.31516 H C 0 2.7282 0.82436 3.7288 H C 0 2.55799 3.23619 3.65642 H C 0 1.60118 0.63732 2.92935 H H 0 3.43175 0.02055 3.85751 H C 0 0.91112 2.91313 3.37163 H H 0 2.7292 4.19988 4.10338 H C 0 0.70185 1.69176 2.71363 H H 0 1.44252 -0.31131 2.44694 H H 0 0.21702 3.72262 3.2281 H NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Nov 17 12:40:50 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.523 estimate D2E/DX2 ! ! R4 R(1,38) 1.4738 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.5185 estimate D2E/DX2 ! ! R8 R(7,8) 1.1224 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.5158 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5164 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1219 estimate D2E/DX2 ! ! R16 R(13,16) 1.5191 estimate D2E/DX2 ! ! R17 R(16,17) 1.1215 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.5164 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.5158 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5185 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.523 estimate D2E/DX2 ! ! R29 R(28,29) 1.1247 estimate D2E/DX2 ! ! R30 R(28,30) 1.124 estimate D2E/DX2 ! ! R31 R(28,31) 1.4738 estimate D2E/DX2 ! ! R32 R(31,32) 1.403 estimate D2E/DX2 ! ! R33 R(31,33) 1.4026 estimate D2E/DX2 ! ! R34 R(32,34) 1.3944 estimate D2E/DX2 ! ! R35 R(32,35) 1.0759 estimate D2E/DX2 ! ! R36 R(33,36) 1.7023 estimate D2E/DX2 ! ! R37 R(33,37) 1.076 estimate D2E/DX2 ! ! R38 R(34,38) 1.4026 estimate D2E/DX2 ! ! R39 R(34,39) 1.076 estimate D2E/DX2 ! ! R40 R(36,38) 1.403 estimate D2E/DX2 ! ! R41 R(36,40) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.9771 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8152 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.1189 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3637 estimate D2E/DX2 ! ! A5 A(3,1,38) 109.5962 estimate D2E/DX2 ! ! A6 A(4,1,38) 112.7864 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0142 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.7364 estimate D2E/DX2 ! ! A9 A(1,4,7) 113.9127 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1704 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.6522 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.126 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4902 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.451 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.9292 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1938 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.5498 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.109 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.6182 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4518 estimate D2E/DX2 ! ! A21 A(7,10,13) 112.9177 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.886 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4061 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.3789 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.3728 estimate D2E/DX2 ! ! A26 A(10,13,15) 110.2021 estimate D2E/DX2 ! ! A27 A(10,13,16) 111.5727 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.9659 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.3461 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.2672 estimate D2E/DX2 ! ! A31 A(13,16,17) 109.3488 estimate D2E/DX2 ! ! A32 A(13,16,18) 109.2688 estimate D2E/DX2 ! ! A33 A(13,16,19) 111.569 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.9667 estimate D2E/DX2 ! ! A35 A(17,16,19) 109.3736 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.2 estimate D2E/DX2 ! ! A37 A(16,19,20) 109.4042 estimate D2E/DX2 ! ! A38 A(16,19,21) 109.3779 estimate D2E/DX2 ! ! A39 A(16,19,22) 112.9155 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.887 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.6196 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4547 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.1094 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.5498 estimate D2E/DX2 ! ! A45 A(19,22,25) 111.931 estimate D2E/DX2 ! ! A46 A(23,22,24) 107.1931 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4492 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4903 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.6523 estimate D2E/DX2 ! ! A50 A(22,25,27) 109.1259 estimate D2E/DX2 ! ! A51 A(22,25,28) 113.911 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.1733 estimate D2E/DX2 ! ! A53 A(26,25,28) 109.0131 estimate D2E/DX2 ! ! A54 A(27,25,28) 107.7366 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.3631 estimate D2E/DX2 ! ! A56 A(25,28,30) 108.8166 estimate D2E/DX2 ! ! A57 A(25,28,31) 112.7799 estimate D2E/DX2 ! ! A58 A(29,28,30) 106.9781 estimate D2E/DX2 ! ! A59 A(29,28,31) 109.5994 estimate D2E/DX2 ! ! A60 A(30,28,31) 110.1208 estimate D2E/DX2 ! ! A61 A(28,31,32) 120.3674 estimate D2E/DX2 ! ! A62 A(28,31,33) 110.3017 estimate D2E/DX2 ! ! A63 A(32,31,33) 119.1233 estimate D2E/DX2 ! ! A64 A(31,32,34) 120.3905 estimate D2E/DX2 ! ! A65 A(31,32,35) 119.7467 estimate D2E/DX2 ! ! A66 A(34,32,35) 119.7944 estimate D2E/DX2 ! ! A67 A(31,33,36) 102.3852 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.9531 estimate D2E/DX2 ! ! A69 A(36,33,37) 113.1668 estimate D2E/DX2 ! ! A70 A(32,34,38) 120.3709 estimate D2E/DX2 ! ! A71 A(32,34,39) 119.6362 estimate D2E/DX2 ! ! A72 A(38,34,39) 119.9535 estimate D2E/DX2 ! ! A73 A(33,36,38) 112.8286 estimate D2E/DX2 ! ! A74 A(33,36,40) 120.242 estimate D2E/DX2 ! ! A75 A(38,36,40) 119.7463 estimate D2E/DX2 ! ! A76 A(1,38,34) 120.4205 estimate D2E/DX2 ! ! A77 A(1,38,36) 120.367 estimate D2E/DX2 ! ! A78 A(34,38,36) 119.1231 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 170.0964 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 54.1167 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -67.0893 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 54.1119 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -61.8678 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 176.9262 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -67.4049 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 176.6154 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 55.4095 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 10.266 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -173.2023 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 127.6851 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -55.7831 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -111.499 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 65.0327 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 24.3039 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 141.5327 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -97.3737 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 146.7688 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -96.0025 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 25.0911 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -96.1257 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 21.1031 estimate D2E/DX2 ! ! D24 D(6,4,7,10) 142.1967 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 50.6679 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -65.6943 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 172.2076 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -70.9754 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 172.6624 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 50.5642 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 171.9591 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 55.5969 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -66.5013 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 88.9023 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -28.4189 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -149.9912 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -150.0043 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 92.6745 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -28.8978 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -33.2368 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -150.558 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 87.8697 estimate D2E/DX2 ! ! D43 D(10,13,16,17) -157.3139 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -40.5448 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 81.5637 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -36.1919 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 80.5772 estimate D2E/DX2 ! ! D48 D(14,13,16,19) -157.3143 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 80.5737 estimate D2E/DX2 ! ! D50 D(15,13,16,18) -162.6572 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -40.5487 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -29.0164 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 87.7506 estimate D2E/DX2 ! ! D54 D(13,16,19,22) -150.1088 estimate D2E/DX2 ! ! D55 D(17,16,19,20) -150.1244 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -33.3574 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 88.7832 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 92.5542 estimate D2E/DX2 ! ! D59 D(18,16,19,21) -150.6788 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -28.5382 estimate D2E/DX2 ! ! D61 D(16,19,22,23) -66.4805 estimate D2E/DX2 ! ! D62 D(16,19,22,24) 50.5843 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 172.229 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 171.9827 estimate D2E/DX2 ! ! D65 D(20,19,22,24) -70.9525 estimate D2E/DX2 ! ! D66 D(20,19,22,25) 50.6922 estimate D2E/DX2 ! ! D67 D(21,19,22,23) 55.6169 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 172.6818 estimate D2E/DX2 ! ! D69 D(21,19,22,25) -65.6735 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 25.1439 estimate D2E/DX2 ! ! D71 D(19,22,25,27) 142.2529 estimate D2E/DX2 ! ! D72 D(19,22,25,28) -97.3184 estimate D2E/DX2 ! ! D73 D(23,22,25,26) -95.9502 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 21.1588 estimate D2E/DX2 ! ! D75 D(23,22,25,28) 141.5875 estimate D2E/DX2 ! ! D76 D(24,22,25,26) 146.8229 estimate D2E/DX2 ! ! D77 D(24,22,25,27) -96.0681 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 24.3606 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 176.948 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -67.0658 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 55.432 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 54.1356 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 170.1218 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -67.3805 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -61.8471 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 54.1391 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 176.6369 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 65.117 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -79.7889 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -55.6959 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 159.3982 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -173.1194 estimate D2E/DX2 ! ! D93 D(30,28,31,33) 41.9747 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -172.385 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 4.6016 estimate D2E/DX2 ! ! D96 D(33,31,32,34) -30.5 estimate D2E/DX2 ! ! D97 D(33,31,32,35) 146.4866 estimate D2E/DX2 ! ! D98 D(28,31,33,36) -162.0671 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -35.8095 estimate D2E/DX2 ! ! D100 D(32,31,33,36) 52.532 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 178.7896 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -0.6737 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.0425 estimate D2E/DX2 ! ! D104 D(35,32,34,38) -177.6589 estimate D2E/DX2 ! ! D105 D(35,32,34,39) 0.0574 estimate D2E/DX2 ! ! D106 D(31,33,36,38) -53.1768 estimate D2E/DX2 ! ! D107 D(31,33,36,40) 156.5333 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 176.2824 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 25.9925 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 173.0647 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -3.5098 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -4.6443 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 178.7812 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -145.8638 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 30.7126 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 4.5889 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -178.8347 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 12:40:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404129 1.544101 1.750835 2 1 0 -0.490166 0.472681 1.422190 3 1 0 -1.376010 1.814035 2.248432 4 6 0 -0.235236 2.423647 0.519064 5 1 0 -0.330843 3.499836 0.822367 6 1 0 -1.084401 2.199699 -0.180073 7 6 0 1.079302 2.213821 -0.211534 8 1 0 1.471048 1.185658 0.010271 9 1 0 0.904831 2.270582 -1.318042 10 6 0 2.116367 3.247367 0.180975 11 1 0 2.177413 3.286505 1.303315 12 1 0 1.781836 4.261460 -0.162718 13 6 0 3.490231 2.951055 -0.388301 14 1 0 3.584130 3.426077 -1.399854 15 1 0 3.619862 1.846026 -0.532246 16 6 0 4.593910 3.471579 0.516518 17 1 0 5.529191 3.618006 -0.084728 18 1 0 4.300934 4.477955 0.916514 19 6 0 4.875142 2.515511 1.659393 20 1 0 3.937070 1.948773 1.911887 21 1 0 5.635425 1.758157 1.332586 22 6 0 5.367316 3.218116 2.909151 23 1 0 6.376431 3.663827 2.706534 24 1 0 4.675130 4.064951 3.161212 25 6 0 5.461193 2.271131 4.092462 26 1 0 5.597217 1.219729 3.724556 27 1 0 6.369232 2.529939 4.699504 28 6 0 4.253928 2.320094 5.019550 29 1 0 4.394611 1.548384 5.825573 30 1 0 4.226543 3.322902 5.526463 31 6 0 2.983153 2.073222 4.315158 32 6 0 2.728200 0.824360 3.728796 33 6 0 2.557990 3.236189 3.656419 34 6 0 1.601181 0.637316 2.929351 35 1 0 3.431746 0.020554 3.857510 36 6 0 0.911116 2.913126 3.371627 37 1 0 2.729199 4.199877 4.103384 38 6 0 0.701849 1.691764 2.713632 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.217016 3.722617 3.228100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124731 1.807381 0.000000 4 C 1.522953 2.164923 2.159561 0.000000 5 H 2.166177 3.090119 2.442941 1.122192 0.000000 6 H 2.149648 2.429599 2.476168 1.122510 1.806402 7 C 2.549507 2.857245 3.498545 1.518490 2.170552 8 H 2.583473 2.519565 3.675589 2.168615 3.043309 9 H 3.414551 3.561928 4.257981 2.167519 2.760308 10 C 3.423226 4.004187 4.304128 2.514529 2.542433 11 H 3.146523 3.879138 3.960837 2.679635 2.562844 12 H 3.977961 4.693482 4.666426 2.812644 2.452321 13 C 4.660629 5.026308 5.650263 3.870475 4.045675 14 H 5.419860 5.769433 6.364877 4.390292 4.502302 15 H 4.636391 4.753759 5.717686 4.037410 4.492008 16 C 5.497190 5.971721 6.433266 4.941539 4.934322 17 H 6.547874 6.956761 7.508644 5.917742 5.931002 18 H 5.607246 6.265187 6.410785 4.995496 4.734865 19 C 5.368677 5.745950 6.317906 5.236864 5.363934 20 H 4.362993 4.692449 5.325433 4.424206 4.669897 21 H 6.057803 6.259660 7.071218 5.964005 6.236195 22 C 6.119935 6.637662 6.919569 6.142661 6.074788 23 H 7.168165 7.680046 7.983228 7.073698 6.968824 24 H 5.843177 6.527548 6.520436 5.812617 5.554216 25 C 6.357184 6.766347 7.096248 6.726198 6.763943 26 H 6.325895 6.550970 7.152485 6.763291 6.983086 27 H 7.452848 7.875560 8.155308 7.817056 7.801532 28 C 5.743183 6.233808 6.295347 6.357490 6.326790 29 H 6.295349 6.663931 6.794599 7.096521 7.153332 30 H 6.233989 6.871402 6.664141 6.766844 6.552069 31 C 4.281285 4.795305 4.831236 4.989104 5.021693 32 C 3.773837 3.975172 4.473866 4.652101 4.996324 33 C 3.907500 4.681881 4.413763 4.278473 4.055456 34 C 2.496483 2.583094 3.272917 3.517512 4.045507 35 H 4.633920 4.638599 5.377753 5.510611 5.956054 36 C 2.496210 3.423400 2.774980 3.113009 2.895759 37 H 4.733432 5.607593 5.097630 4.978977 4.540814 38 C 1.473760 2.138899 2.132806 2.495978 2.812910 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.704452 3.784640 2.672109 3.038211 2.477365 6 7 8 9 10 6 H 0.000000 7 C 2.163978 0.000000 8 H 2.755871 1.122399 0.000000 9 H 2.292824 1.121615 1.806122 0.000000 10 C 3.387164 1.515845 2.167077 2.160782 0.000000 11 H 3.744465 2.156679 2.566023 3.085948 1.124680 12 H 3.530790 2.165355 3.096300 2.463231 1.121794 13 C 4.640599 2.527318 2.711566 2.830504 1.516370 14 H 4.978659 3.025860 3.387188 2.918990 2.164552 15 H 4.730666 2.587001 2.312534 2.858167 2.175532 16 C 5.860557 3.803219 3.903074 4.291538 2.510194 17 H 6.764634 4.667903 4.732216 4.972053 3.443158 18 H 5.949352 4.096060 4.434946 4.625932 2.612986 19 C 6.244960 4.242615 4.009485 4.968750 3.214369 20 H 5.445589 3.570155 3.206206 4.441900 2.827961 21 H 6.902113 4.832204 4.406622 5.446736 3.990956 22 C 7.225312 5.397624 5.264532 6.219385 4.244110 23 H 8.132662 6.219100 6.121596 6.933740 4.969913 24 H 6.914879 5.266125 5.337125 6.123612 4.012172 25 C 7.816934 6.142364 5.810662 7.073470 5.238380 26 H 7.800673 6.073926 5.551788 6.967824 5.365128 27 H 8.914930 7.225066 6.912901 8.132515 6.246492 28 C 7.453075 6.119949 5.841596 7.168261 5.370364 29 H 8.155463 6.919591 6.518936 7.983193 6.319686 30 H 7.876057 6.637756 6.526021 7.680390 5.747416 31 C 6.063671 4.912775 4.648256 6.007605 4.384223 32 C 5.630874 4.491733 3.941877 5.557590 4.339624 33 C 5.390733 4.265304 4.322096 5.330158 3.503408 34 C 4.395670 3.552870 2.972986 4.603565 3.825096 35 H 6.437883 5.186669 4.472478 6.183386 5.065516 36 C 4.135897 3.654635 3.820521 4.733486 3.427040 37 H 6.073900 5.028429 5.236605 6.036750 4.082662 38 C 3.438345 2.995264 2.855865 4.078066 3.291673 39 H 4.426254 3.684526 2.859914 4.596782 4.272340 40 H 3.953304 3.853711 4.285228 4.821711 3.621929 11 12 13 14 15 11 H 0.000000 12 H 1.804515 0.000000 13 C 2.167391 2.164870 0.000000 14 H 3.050485 2.340221 1.121473 0.000000 15 H 2.743160 3.057649 1.121880 1.802937 0.000000 16 C 2.548089 2.998838 1.519127 2.166612 2.165894 17 H 3.642934 3.802996 2.166641 2.355771 2.643051 18 H 2.465463 2.749085 2.165919 2.643069 3.080554 19 C 2.828244 3.992113 2.510125 3.443085 2.612894 20 H 2.292658 3.781209 2.548548 3.643435 2.466771 21 H 3.780815 4.832454 2.997718 3.802104 2.747328 22 C 3.571956 4.835350 3.803676 4.668032 4.096271 23 H 4.443326 5.449778 4.291410 4.971508 4.625231 24 H 3.208792 4.411154 3.904329 4.733050 4.436085 25 C 4.426459 5.967046 4.942087 5.918006 4.995911 26 H 4.672155 6.238603 4.934822 5.931279 4.735245 27 H 5.447737 6.905329 5.861036 6.764763 5.949619 28 C 4.365348 6.061027 5.497836 6.548326 5.607960 29 H 5.328025 7.074391 6.434098 7.509288 6.411761 30 H 4.694171 6.262929 5.972006 6.956810 6.265555 31 C 3.345515 5.126688 4.811470 5.903622 4.894317 32 C 3.499783 5.277608 4.696169 5.814172 4.471614 33 C 2.384212 4.029815 4.160545 5.162840 4.539277 34 C 3.161367 4.767385 4.464159 5.518269 4.185536 35 H 4.331709 6.072045 5.159280 6.265834 4.757908 36 C 2.453738 3.881720 4.559641 5.493191 4.869931 37 H 2.996515 4.370460 4.723766 5.622749 5.274747 38 C 2.590266 4.005384 4.356934 5.313769 4.367415 39 H 3.846069 5.275957 4.782759 5.775157 4.274401 40 H 2.781753 3.773151 4.938381 5.730912 5.407510 16 17 18 19 20 16 C 0.000000 17 H 1.121467 0.000000 18 H 1.121884 1.802945 0.000000 19 C 1.516351 2.164540 2.175493 0.000000 20 H 2.167355 3.050845 2.742248 1.124688 0.000000 21 H 2.164841 2.340748 3.057987 1.121794 1.804532 22 C 2.527270 3.024801 2.587463 1.515844 2.156703 23 H 2.830285 2.917372 2.859137 2.160787 3.085993 24 H 2.711659 3.386045 2.312847 2.167078 2.565882 25 C 3.870482 4.389488 4.037687 2.514558 2.679883 26 H 4.045858 4.501889 4.492381 2.542704 2.563857 27 H 4.640671 4.977793 4.731134 3.387445 3.744859 28 C 4.660344 5.418904 4.636106 3.422681 3.145767 29 H 5.650174 6.364139 5.717519 4.303870 3.960631 30 H 5.025596 5.767967 4.753032 4.003347 3.877781 31 C 4.356559 5.312971 4.366929 3.290642 2.588660 32 C 4.561509 5.494812 4.871465 3.428086 2.454960 33 C 3.749581 4.792702 3.476624 3.142718 2.569570 34 C 4.776111 5.779139 5.107904 3.982365 2.865578 35 H 4.941905 5.734298 5.410487 3.624903 2.785468 36 C 4.693238 5.811183 4.468459 4.336281 3.495313 37 H 4.107697 5.071371 3.564242 3.662683 3.365870 38 C 4.810736 5.902918 4.893455 4.382504 3.342978 39 H 5.288486 6.208848 5.783584 4.515980 3.408382 40 H 5.154891 6.261388 4.753142 5.061233 4.326401 21 22 23 24 25 21 H 0.000000 22 C 2.165392 0.000000 23 H 2.463413 1.121617 0.000000 24 H 3.096343 1.122402 1.806116 0.000000 25 C 2.812546 1.518492 2.167500 2.168620 0.000000 26 H 2.452119 2.170551 2.759920 3.043500 1.122187 27 H 3.531325 2.163975 2.292963 2.755465 1.122504 28 C 3.977187 2.549483 3.414774 2.583672 1.522952 29 H 4.665893 3.498526 4.258064 3.675680 2.159546 30 H 4.692759 2.857038 3.562337 2.519183 2.164935 31 C 4.003692 2.995308 4.078238 2.856810 2.495886 32 C 3.881463 3.656066 4.734678 3.822841 3.113623 33 C 4.129817 2.907068 3.957984 2.326877 3.090317 34 C 4.481191 4.565601 5.657952 4.609946 4.349928 35 H 3.775011 3.856192 4.823831 4.288121 3.039565 36 C 5.273589 4.490503 5.556578 3.941925 4.651340 37 H 4.699519 3.057730 3.942187 2.166228 3.344245 38 C 5.123658 4.912693 6.007492 4.649656 4.988807 39 H 4.806763 5.298542 6.341342 5.487408 5.052375 40 H 6.067227 5.184770 6.181738 4.471739 5.509567 26 27 28 29 30 26 H 0.000000 27 H 1.806427 0.000000 28 C 2.166158 2.149646 0.000000 29 H 2.443061 2.476007 1.124723 0.000000 30 H 3.090138 2.429767 1.123981 1.807381 0.000000 31 C 2.812577 3.438290 1.473764 2.132843 2.138920 32 C 2.896134 4.136228 2.496219 2.774457 3.423354 33 C 3.647966 4.014023 2.360839 3.305615 2.507719 34 C 4.115806 5.426764 3.773293 4.125700 4.566168 35 H 2.478904 3.954085 2.704478 2.671075 3.784522 36 C 4.995167 5.630374 3.773821 4.474272 3.975336 37 H 4.153351 4.048938 2.588000 3.573507 2.244166 38 C 5.020898 6.063452 4.281275 4.831276 4.795425 39 H 4.608461 6.117127 4.631050 4.856795 5.517404 40 H 5.954619 6.437179 4.633899 5.378332 4.638810 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402567 2.418910 0.000000 34 C 2.427372 1.394371 2.863259 0.000000 35 H 2.150377 1.075940 3.338292 2.143092 0.000000 36 C 2.426732 2.791471 1.702254 2.418907 3.867380 37 H 2.152209 3.396238 1.076005 3.916966 4.245087 38 C 2.813316 2.426736 2.592172 1.402567 3.399079 39 H 3.398498 2.141466 3.910482 1.076005 2.461069 40 H 3.399076 3.867381 2.429039 3.394738 4.943270 36 37 38 39 40 36 C 0.000000 37 H 2.344487 0.000000 38 C 1.403024 3.511722 0.000000 39 H 3.396238 4.974955 2.152215 0.000000 40 H 1.075942 2.702770 2.150373 4.287732 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7327884 0.4781150 0.3350020 Leave Link 202 at Tue Nov 17 12:40:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 12:40:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 559.088055178 ECS= 6.455444861 EG= 0.706297581 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.249797621 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.6896491294 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 Leave Link 301 at Tue Nov 17 12:40:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 12:40:51 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:40:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_con_alt2.chk B after Tr= -0.007649 0.012409 0.023489 Rot= 0.999970 0.005695 -0.002792 0.004535 Ang= 0.89 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 12:40:51 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.317249032704353 DIIS: error= 3.72D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.317249032704353 IErMin= 1 ErrMin= 3.72D-02 ErrMax= 3.72D-02 EMaxC= 1.00D-01 BMatC= 4.30D-02 BMatP= 4.30D-02 IDIUse=3 WtCom= 6.28D-01 WtEn= 3.72D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.24D-03 MaxDP=9.56D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.131013290311444 Delta-E= -0.186235742393 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.131013290311444 IErMin= 2 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 8.14D-03 BMatP= 4.30D-02 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: -0.540D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D+00 0.146D+01 RMSDP=3.68D-03 MaxDP=6.54D-02 DE=-1.86D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.785652193329724E-01 Delta-E= -0.052448070978 Rises=F Damp=F DIIS: error= 4.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.785652193329724E-01 IErMin= 3 ErrMin= 4.83D-03 ErrMax= 4.83D-03 EMaxC= 1.00D-01 BMatC= 8.02D-04 BMatP= 8.14D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 Coeff-Com: 0.278D+00-0.104D+01 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.992D+00 0.173D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=3.06D-02 DE=-5.24D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.716842830668156E-01 Delta-E= -0.006880936266 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.716842830668156E-01 IErMin= 4 ErrMin= 6.00D-04 ErrMax= 6.00D-04 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 8.02D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 Coeff-Com: -0.283D-01 0.117D+00-0.348D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.281D-01 0.116D+00-0.346D+00 0.126D+01 Gap= 0.316 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=5.99D-03 DE=-6.88D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.713505179129470E-01 Delta-E= -0.000333765154 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.713505179129470E-01 IErMin= 5 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 3.68D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.103D-01 0.381D-01-0.173D-01-0.512D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D-01 0.380D-01-0.172D-01-0.510D+00 0.150D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=4.52D-03 DE=-3.34D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.712644168473844E-01 Delta-E= -0.000086101066 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.712644168473844E-01 IErMin= 6 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 6.59D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.249D-02-0.112D-01 0.858D-02 0.184D+00-0.997D+00 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D-02-0.112D-01 0.856D-02 0.184D+00-0.995D+00 0.181D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=3.50D-03 DE=-8.61D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.712373809203655E-01 Delta-E= -0.000027035927 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.712373809203655E-01 IErMin= 7 ErrMin= 6.46D-05 ErrMax= 6.46D-05 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.545D-02 0.102D-01-0.272D-01 0.135D+00-0.595D+00 Coeff-Com: 0.148D+01 Coeff: 0.145D-02-0.545D-02 0.102D-01-0.272D-01 0.135D+00-0.595D+00 Coeff: 0.148D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=1.46D-03 DE=-2.70D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.712332938709324E-01 Delta-E= -0.000004087049 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.712332938709324E-01 IErMin= 8 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.564D-03 0.548D-03 0.144D-02 0.153D-01 0.500D-02 Coeff-Com: -0.392D+00 0.137D+01 Coeff: 0.161D-03-0.564D-03 0.548D-03 0.144D-02 0.153D-01 0.500D-02 Coeff: -0.392D+00 0.137D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=4.22D-04 DE=-4.09D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.712328195685359E-01 Delta-E= -0.000000474302 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.712328195685359E-01 IErMin= 9 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.616D-04 0.531D-05-0.140D-02 0.378D-02-0.363D-02 Coeff-Com: 0.514D-01-0.459D+00 0.141D+01 Coeff: -0.145D-04 0.616D-04 0.531D-05-0.140D-02 0.378D-02-0.363D-02 Coeff: 0.514D-01-0.459D+00 0.141D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=1.03D-04 DE=-4.74D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.712327609149952E-01 Delta-E= -0.000000058654 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.712327609149952E-01 IErMin=10 ErrMin= 3.77D-06 ErrMax= 3.77D-06 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-04 0.716D-04-0.152D-03 0.389D-03 0.199D-03-0.109D-02 Coeff-Com: -0.107D-01 0.111D+00-0.618D+00 0.152D+01 Coeff: -0.214D-04 0.716D-04-0.152D-03 0.389D-03 0.199D-03-0.109D-02 Coeff: -0.107D-01 0.111D+00-0.618D+00 0.152D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.26D-05 DE=-5.87D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.712327530927723E-01 Delta-E= -0.000000007822 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.712327530927723E-01 IErMin=11 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-05-0.664D-05 0.291D-04-0.143D-03 0.144D-03 0.181D-03 Coeff-Com: 0.758D-03-0.141D-01 0.121D+00-0.565D+00 0.146D+01 Coeff: 0.181D-05-0.664D-05 0.291D-04-0.143D-03 0.144D-03 0.181D-03 Coeff: 0.758D-03-0.141D-01 0.121D+00-0.565D+00 0.146D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.54D-05 DE=-7.82D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.712327523024214E-01 Delta-E= -0.000000000790 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.712327523024214E-01 IErMin=12 ErrMin= 6.86D-07 ErrMax= 6.86D-07 EMaxC= 1.00D-01 BMatC= 9.79D-12 BMatP= 8.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-07-0.867D-06-0.173D-05 0.409D-04-0.766D-04-0.231D-03 Coeff-Com: 0.911D-03 0.376D-03-0.126D-01 0.979D-01-0.541D+00 0.145D+01 Coeff: -0.874D-07-0.867D-06-0.173D-05 0.409D-04-0.766D-04-0.231D-03 Coeff: 0.911D-03 0.376D-03-0.126D-01 0.979D-01-0.541D+00 0.145D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=4.85D-06 DE=-7.90D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.712327522137457E-01 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.712327522137457E-01 IErMin=13 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 9.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-06 0.120D-05-0.242D-05 0.315D-07 0.119D-04 0.428D-04 Coeff-Com: -0.199D-03-0.188D-03 0.396D-02-0.197D-01 0.115D+00-0.569D+00 Coeff-Com: 0.147D+01 Coeff: -0.192D-06 0.120D-05-0.242D-05 0.315D-07 0.119D-04 0.428D-04 Coeff: -0.199D-03-0.188D-03 0.396D-02-0.197D-01 0.115D+00-0.569D+00 Coeff: 0.147D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=1.51D-06 DE=-8.87D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.712327522013538E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.712327522013538E-01 IErMin=14 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-06-0.129D-05 0.206D-05 0.977D-06 0.790D-05-0.572D-04 Coeff-Com: 0.105D-03-0.130D-03-0.189D-03 0.226D-02-0.182D-01 0.113D+00 Coeff-Com: -0.550D+00 0.145D+01 Coeff: 0.305D-06-0.129D-05 0.206D-05 0.977D-06 0.790D-05-0.572D-04 Coeff: 0.105D-03-0.130D-03-0.189D-03 0.226D-02-0.182D-01 0.113D+00 Coeff: -0.550D+00 0.145D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=5.85D-07 DE=-1.24D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.712327521994212E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.712327521994212E-01 IErMin=15 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-08 0.429D-07-0.214D-06 0.123D-05-0.624D-05 0.230D-04 Coeff-Com: -0.480D-04 0.930D-04-0.216D-03 0.475D-03 0.384D-03-0.570D-02 Coeff-Com: 0.727D-01-0.462D+00 0.139D+01 Coeff: -0.512D-08 0.429D-07-0.214D-06 0.123D-05-0.624D-05 0.230D-04 Coeff: -0.480D-04 0.930D-04-0.216D-03 0.475D-03 0.384D-03-0.570D-02 Coeff: 0.727D-01-0.462D+00 0.139D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=1.87D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.54D-09 MaxDP=1.87D-07 DE=-1.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.712327521994E-01 A.U. after 16 cycles Convg = 0.6544D-08 -V/T = 1.0005 KE=-1.435697812272D+02 PE=-1.104563904371D+03 EE= 5.945152692206D+02 Leave Link 502 at Tue Nov 17 12:40:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.47152 -1.38107 -1.36438 -1.24286 -1.22100 Alpha occ. eigenvalues -- -1.11368 -1.06848 -1.05550 -0.90946 -0.88949 Alpha occ. eigenvalues -- -0.87044 -0.79208 -0.77939 -0.77083 -0.73819 Alpha occ. eigenvalues -- -0.62007 -0.61539 -0.60173 -0.58794 -0.58449 Alpha occ. eigenvalues -- -0.55142 -0.54364 -0.54147 -0.53014 -0.51722 Alpha occ. eigenvalues -- -0.50490 -0.49209 -0.48699 -0.47820 -0.46898 Alpha occ. eigenvalues -- -0.45917 -0.45825 -0.44522 -0.44240 -0.42721 Alpha occ. eigenvalues -- -0.42159 -0.41724 -0.41512 -0.41320 -0.40854 Alpha occ. eigenvalues -- -0.39773 -0.39107 -0.33975 -0.32207 Alpha virt. eigenvalues -- -0.00504 0.01210 0.08722 0.12345 0.13322 Alpha virt. eigenvalues -- 0.13797 0.14268 0.14400 0.14448 0.14690 Alpha virt. eigenvalues -- 0.14988 0.15256 0.15495 0.15787 0.15925 Alpha virt. eigenvalues -- 0.16077 0.16280 0.16560 0.16994 0.17216 Alpha virt. eigenvalues -- 0.17267 0.17349 0.17415 0.17733 0.17874 Alpha virt. eigenvalues -- 0.17981 0.18130 0.18316 0.18683 0.18702 Alpha virt. eigenvalues -- 0.18789 0.18983 0.19263 0.19440 0.19753 Alpha virt. eigenvalues -- 0.19849 0.19990 0.20098 0.20136 0.20476 Alpha virt. eigenvalues -- 0.20575 0.20886 0.21136 0.22293 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.47152 -1.38107 -1.36438 -1.24286 -1.22100 1 1 C 1S 0.19660 0.33329 -0.05041 0.22958 0.24329 2 1PX 0.05198 0.05715 -0.02218 -0.00660 0.03857 3 1PY 0.01932 0.04056 0.00820 0.04571 0.00149 4 1PZ 0.01542 -0.01693 -0.04374 -0.08010 0.05825 5 2 H 1S 0.06559 0.11101 -0.01725 0.07611 0.08232 6 3 H 1S 0.06088 0.10533 -0.01866 0.07774 0.08837 7 4 C 1S 0.15133 0.33192 0.08059 0.35014 -0.01711 8 1PX 0.02621 0.04937 0.03657 0.02691 -0.05945 9 1PY -0.01883 -0.03658 0.00756 -0.03398 -0.03325 10 1PZ 0.02575 0.03292 -0.03089 0.01118 0.08240 11 5 H 1S 0.05544 0.11607 0.03025 0.11685 -0.01047 12 6 H 1S 0.04407 0.10401 0.02626 0.12341 -0.00649 13 7 C 1S 0.13649 0.29289 0.20403 0.22270 -0.26259 14 1PX -0.00384 -0.02644 0.04062 -0.08590 -0.05523 15 1PY 0.01303 0.02609 0.04098 0.00164 -0.05568 16 1PZ 0.02882 0.05079 0.01161 0.03853 0.00185 17 8 H 1S 0.05515 0.10634 0.06766 0.07017 -0.08018 18 9 H 1S 0.04068 0.09204 0.07147 0.07264 -0.09844 19 10 C 1S 0.13394 0.21011 0.31317 -0.03935 -0.32002 20 1PX -0.00011 -0.03760 0.05032 -0.11201 0.01180 21 1PY -0.02076 -0.04082 -0.03335 -0.02454 0.04141 22 1PZ 0.00234 -0.01226 -0.02911 0.00461 0.04177 23 11 H 1S 0.07333 0.07681 0.10352 -0.02369 -0.09046 24 12 H 1S 0.04311 0.07132 0.10368 -0.00943 -0.11205 25 13 C 1S 0.11274 0.09661 0.37424 -0.26066 -0.17665 26 1PX -0.00735 -0.04586 -0.00218 -0.04794 0.09568 27 1PY 0.00516 0.00162 0.02448 -0.02564 -0.00529 28 1PZ 0.02565 0.00575 0.06921 -0.04574 0.00469 29 14 H 1S 0.03389 0.03334 0.11956 -0.08665 -0.06662 30 15 H 1S 0.04172 0.03509 0.13109 -0.08618 -0.05987 31 16 C 1S 0.12076 -0.02054 0.38102 -0.29379 0.11444 32 1PX -0.01315 -0.02686 -0.04529 0.03913 0.06271 33 1PY -0.02086 0.00705 -0.05629 0.03567 -0.02557 34 1PZ 0.01622 -0.03503 0.01357 0.02064 0.08312 35 17 H 1S 0.03662 -0.00917 0.12209 -0.09937 0.04582 36 18 H 1S 0.04515 -0.00835 0.13352 -0.09691 0.03921 37 19 C 1S 0.16007 -0.13870 0.33265 -0.11686 0.31138 38 1PX -0.00754 -0.01671 -0.00798 0.03504 0.03989 39 1PY 0.01883 -0.01584 0.06011 -0.02730 0.04665 40 1PZ 0.01995 -0.05043 -0.02791 0.09603 0.04469 41 20 H 1S 0.08496 -0.05036 0.10888 -0.05007 0.08090 42 21 H 1S 0.05140 -0.04739 0.11044 -0.03706 0.11077 43 22 C 1S 0.17816 -0.23593 0.23511 0.14986 0.32528 44 1PX -0.02411 0.01734 -0.01766 0.01056 -0.00153 45 1PY -0.03321 0.04439 -0.03159 -0.03613 -0.04090 46 1PZ 0.01040 -0.02937 -0.04684 0.09356 -0.05122 47 23 H 1S 0.05246 -0.07283 0.08138 0.04612 0.12005 48 24 H 1S 0.07470 -0.08872 0.07897 0.05078 0.09638 49 25 C 1S 0.20073 -0.28493 0.11720 0.31921 0.11881 50 1PX -0.05282 0.05608 0.00356 -0.04110 0.04243 51 1PY 0.01492 -0.02472 0.02479 0.02510 0.04090 52 1PZ -0.00616 0.00698 -0.04301 0.01815 -0.08836 53 26 H 1S 0.07279 -0.09820 0.04198 0.10193 0.04460 54 27 H 1S 0.05826 -0.08912 0.03812 0.11297 0.04348 55 28 C 1S 0.25307 -0.29481 -0.00778 0.27304 -0.17377 56 1PX -0.03417 0.00137 0.04540 0.05679 0.08762 57 1PY -0.00818 0.00292 0.01076 0.00857 0.01702 58 1PZ -0.06577 0.06542 -0.00451 -0.03983 0.00983 59 29 H 1S 0.07697 -0.09139 -0.00572 0.08955 -0.06252 60 30 H 1S 0.08286 -0.09868 -0.00027 0.09779 -0.05778 61 31 C 1S 0.37757 -0.23773 -0.15788 -0.01024 -0.29810 62 1PX 0.00563 -0.07317 0.04011 0.10724 -0.02523 63 1PY -0.00154 -0.02047 0.02249 0.05566 -0.00940 64 1PZ -0.05521 -0.00633 0.03282 0.06790 0.00141 65 32 C 1S 0.31711 -0.07887 -0.19968 -0.22108 -0.13808 66 1PX -0.03413 -0.05160 0.04730 0.07992 -0.04499 67 1PY 0.08166 -0.04458 -0.03354 -0.00266 -0.06283 68 1PZ -0.01016 -0.03799 0.01362 0.04760 -0.05072 69 33 C 1S 0.26547 -0.11009 -0.10526 -0.04405 -0.15814 70 1PX 0.00532 -0.05973 0.02549 0.04498 -0.03641 71 1PY -0.08956 0.03341 0.04852 0.02850 0.05366 72 1PZ 0.02948 -0.04281 -0.01949 0.01829 -0.05482 73 34 C 1S 0.29561 0.11473 -0.21894 -0.25952 0.11108 74 1PX 0.01312 -0.06191 -0.00788 -0.04365 -0.08413 75 1PY 0.07979 0.03541 -0.04936 -0.03672 0.03226 76 1PZ 0.02799 -0.03228 -0.02775 -0.04574 -0.04046 77 35 H 1S 0.09288 -0.03615 -0.05299 -0.05715 -0.04849 78 36 C 1S 0.23398 0.12090 -0.14363 -0.09563 0.10287 79 1PX 0.03700 -0.03924 -0.01771 -0.03235 -0.05957 80 1PY -0.06857 -0.04985 0.05025 0.03639 -0.05968 81 1PZ -0.02947 -0.05297 0.01060 -0.00457 -0.04974 82 37 H 1S 0.08118 -0.04588 -0.02316 0.00318 -0.05282 83 38 C 1S 0.32285 0.28220 -0.20054 -0.08834 0.28544 84 1PX 0.04236 -0.03985 -0.03912 -0.10505 -0.04422 85 1PY 0.00141 0.00404 0.01152 0.02786 -0.01144 86 1PZ 0.01149 -0.05178 -0.03385 -0.08457 -0.02343 87 39 H 1S 0.08337 0.04446 -0.06176 -0.07389 0.04563 88 40 H 1S 0.06661 0.04941 -0.03655 -0.01332 0.04100 6 7 8 9 10 O O O O O Eigenvalues -- -1.11368 -1.06848 -1.05550 -0.90946 -0.88949 1 1 C 1S -0.08725 -0.07363 0.33118 0.31271 -0.12596 2 1PX -0.00280 0.05787 -0.01736 -0.07035 -0.06372 3 1PY -0.03381 -0.03958 -0.00805 -0.02833 0.11487 4 1PZ -0.04597 0.13500 -0.00615 -0.00994 -0.11839 5 2 H 1S -0.00620 -0.03005 0.13123 0.13970 -0.09079 6 3 H 1S -0.04698 -0.02800 0.13027 0.14825 -0.03036 7 4 C 1S 0.05682 -0.32055 0.06523 -0.05082 0.27938 8 1PX 0.03610 0.01598 -0.09282 -0.10615 -0.06416 9 1PY 0.00132 0.02446 -0.05772 -0.05103 0.03885 10 1PZ -0.05530 0.01431 0.10750 0.13840 -0.02620 11 5 H 1S 0.00870 -0.10477 0.00999 -0.02264 0.13319 12 6 H 1S 0.02517 -0.13576 0.03232 -0.01797 0.14229 13 7 C 1S 0.15941 -0.06968 -0.26342 -0.26119 -0.08453 14 1PX -0.00704 0.13930 -0.04170 0.07706 -0.13570 15 1PY 0.00830 0.03623 -0.04655 0.02499 -0.02000 16 1PZ 0.00052 -0.02298 0.00832 0.01607 0.00918 17 8 H 1S 0.05869 -0.01757 -0.08052 -0.09539 -0.05492 18 9 H 1S 0.06115 -0.02465 -0.10229 -0.11645 -0.02621 19 10 C 1S 0.04839 0.24534 -0.16942 0.16056 -0.18895 20 1PX -0.05178 0.07058 0.11768 0.13111 0.06066 21 1PY -0.02642 0.00114 0.04144 0.04928 0.02613 22 1PZ -0.01790 -0.03251 -0.00173 -0.02349 -0.00480 23 11 H 1S -0.01389 0.07487 -0.07488 0.04821 -0.06687 24 12 H 1S 0.01704 0.08791 -0.06309 0.06977 -0.06834 25 13 C 1S -0.07554 0.21553 0.21959 0.22360 0.16796 26 1PX -0.03925 -0.09651 0.11507 -0.11009 0.11458 27 1PY -0.01422 0.01198 0.02969 0.01040 0.02595 28 1PZ -0.01442 -0.01575 0.01961 -0.04029 -0.02417 29 14 H 1S -0.02688 0.08801 0.08648 0.10486 0.09007 30 15 H 1S -0.02078 0.06921 0.07147 0.07293 0.05688 31 16 C 1S -0.10785 -0.14554 0.26380 -0.22911 0.12738 32 1PX 0.01596 -0.07634 -0.04299 -0.09021 -0.04305 33 1PY 0.00425 0.03078 -0.00940 0.02340 0.03449 34 1PZ 0.01932 -0.09385 -0.08420 -0.06936 -0.12600 35 17 H 1S -0.03930 -0.06023 0.10516 -0.10901 0.07069 36 18 H 1S -0.03840 -0.04726 0.08180 -0.07306 0.04605 37 19 C 1S 0.01638 -0.27673 -0.09721 -0.16066 -0.22100 38 1PX 0.02067 -0.00166 -0.04631 0.01966 -0.00522 39 1PY -0.01323 -0.03499 0.00357 -0.01149 0.00672 40 1PZ 0.05040 0.03326 -0.13419 0.14003 -0.03430 41 20 H 1S 0.01295 -0.09353 -0.03642 -0.04058 -0.08705 42 21 H 1S 0.01094 -0.09834 -0.03425 -0.07406 -0.08400 43 22 C 1S 0.10968 0.00054 -0.29447 0.25646 -0.01223 44 1PX 0.01907 0.03935 -0.00649 0.02777 0.06321 45 1PY -0.02927 -0.02328 0.01692 0.01568 -0.02303 46 1PZ 0.01696 0.14875 0.02166 0.06804 0.13462 47 23 H 1S 0.04273 -0.00056 -0.11359 0.11040 0.00912 48 24 H 1S 0.01165 -0.01027 -0.10368 0.11105 -0.02699 49 25 C 1S 0.12045 0.33684 -0.00188 0.01690 0.27490 50 1PX 0.01918 -0.00377 -0.06691 0.06580 0.08205 51 1PY 0.00283 0.00921 -0.05601 0.07123 -0.01319 52 1PZ -0.02986 0.05674 0.13156 -0.14705 -0.00651 53 26 H 1S 0.05576 0.10956 -0.00043 0.00011 0.12312 54 27 H 1S 0.04615 0.14403 0.00123 0.00134 0.14222 55 28 C 1S -0.05475 0.16967 0.31238 -0.29274 -0.16904 56 1PX 0.06544 0.14685 -0.01730 -0.04524 0.13930 57 1PY -0.03805 0.00873 -0.03510 0.02233 -0.03425 58 1PZ -0.00385 -0.00183 0.01480 -0.07000 -0.03813 59 29 H 1S -0.00350 0.07007 0.13516 -0.15265 -0.05699 60 30 H 1S -0.04267 0.06498 0.10369 -0.11699 -0.09538 61 31 C 1S -0.11428 -0.23889 0.08085 0.11176 -0.09928 62 1PX 0.01577 0.05459 0.12693 -0.08835 -0.09375 63 1PY -0.21491 0.00767 -0.06413 0.02096 -0.13764 64 1PZ -0.01027 0.06183 0.09125 -0.10544 -0.08067 65 32 C 1S 0.39246 -0.17365 0.04183 0.09845 0.22656 66 1PX -0.07426 -0.04285 0.04745 0.02600 0.00877 67 1PY -0.08088 -0.06219 -0.00621 0.03850 -0.02649 68 1PZ -0.07080 -0.04046 0.03863 0.01873 0.00324 69 33 C 1S -0.39132 -0.16892 -0.21964 0.17682 -0.03162 70 1PX 0.05010 -0.04620 0.07476 0.06037 -0.12546 71 1PY 0.01206 0.05326 -0.00311 -0.02379 0.00539 72 1PZ -0.04555 -0.04515 0.02292 0.03404 -0.06251 73 34 C 1S 0.38885 0.12136 -0.00519 -0.07526 -0.10838 74 1PX 0.11121 -0.10193 -0.02050 0.04677 0.16303 75 1PY -0.04846 0.04352 -0.03331 -0.04064 -0.00997 76 1PZ 0.05438 -0.04338 -0.01925 0.01369 0.10844 77 35 H 1S 0.15879 -0.05964 0.03791 0.03353 0.11083 78 36 C 1S -0.39046 0.15393 -0.25665 -0.19948 0.29754 79 1PX -0.03246 -0.05797 -0.06240 0.05351 -0.01495 80 1PY -0.00922 -0.06977 -0.00813 0.05245 0.04538 81 1PZ 0.01950 -0.05209 -0.00369 0.03999 -0.00732 82 37 H 1S -0.15905 -0.05641 -0.08166 0.07648 -0.03661 83 38 C 1S -0.11231 0.27027 0.00929 -0.12452 -0.14451 84 1PX 0.07657 0.02473 -0.11312 -0.10951 0.03869 85 1PY -0.18892 0.00218 -0.09012 -0.06577 0.20683 86 1PZ -0.02033 0.04242 -0.10237 -0.10227 0.09755 87 39 H 1S 0.15563 0.04600 0.01981 -0.01750 -0.08168 88 40 H 1S -0.15402 0.05540 -0.08760 -0.08254 0.15511 11 12 13 14 15 O O O O O Eigenvalues -- -0.87044 -0.79208 -0.77939 -0.77083 -0.73819 1 1 C 1S -0.09600 -0.00003 -0.14971 0.10773 -0.17994 2 1PX 0.01598 0.07961 0.00707 -0.00140 0.10399 3 1PY -0.04992 -0.06121 0.09404 -0.04317 0.07106 4 1PZ -0.08143 0.10079 -0.04860 0.06166 -0.01134 5 2 H 1S 0.00758 0.01285 -0.10767 0.05660 -0.12693 6 3 H 1S -0.07351 -0.02358 -0.06397 0.05461 -0.12671 7 4 C 1S 0.12561 -0.16410 0.19764 -0.14847 0.19071 8 1PX 0.00492 0.12145 -0.06723 0.06205 -0.02977 9 1PY -0.01516 -0.07622 0.09994 -0.01067 0.11338 10 1PZ -0.07761 -0.08188 -0.00968 0.04424 -0.03731 11 5 H 1S 0.02169 -0.13956 0.14601 -0.05800 0.14017 12 6 H 1S 0.07684 -0.08207 0.10364 -0.10533 0.09487 13 7 C 1S 0.06041 0.30420 -0.17369 0.04481 -0.15129 14 1PX -0.09619 -0.00460 -0.07198 0.06898 -0.08635 15 1PY -0.05868 -0.14409 0.08756 0.06863 0.09770 16 1PZ -0.01283 -0.10330 0.04951 0.03581 0.07119 17 8 H 1S 0.04005 0.19106 -0.13332 -0.00712 -0.13147 18 9 H 1S 0.03862 0.18287 -0.09139 -0.00998 -0.09604 19 10 C 1S -0.19151 -0.28342 0.08445 0.19487 0.08000 20 1PX 0.01617 -0.01588 0.03067 -0.14153 0.00657 21 1PY -0.01717 -0.13944 0.10248 0.07504 0.09288 22 1PZ -0.01661 -0.11027 0.02478 0.10231 0.04982 23 11 H 1S -0.08212 -0.19465 0.04810 0.13652 0.05946 24 12 H 1S -0.08408 -0.17004 0.08352 0.12816 0.07711 25 13 C 1S 0.08400 0.13567 0.01726 -0.35606 -0.02150 26 1PX 0.10772 0.11167 -0.02679 0.02861 -0.00356 27 1PY 0.01312 -0.04069 0.08074 0.15284 0.04567 28 1PZ -0.01920 -0.09465 -0.00120 0.15038 0.03521 29 14 H 1S 0.05142 0.10174 0.02664 -0.18913 -0.01693 30 15 H 1S 0.03355 0.09788 -0.05260 -0.25326 -0.04453 31 16 C 1S 0.13990 0.07536 0.02071 0.36957 0.00823 32 1PX -0.01418 0.00936 -0.02175 0.08991 -0.01843 33 1PY 0.04015 0.04871 0.11296 0.20299 -0.00165 34 1PZ -0.08412 -0.10992 -0.01435 0.04295 -0.00629 35 17 H 1S 0.07725 0.07432 0.01147 0.20074 -0.00392 36 18 H 1S 0.06128 0.02924 0.08043 0.26368 0.00221 37 19 C 1S -0.18208 -0.19807 -0.17874 -0.23268 0.01812 38 1PX -0.01000 0.04666 0.04349 -0.00455 -0.01208 39 1PY 0.04402 0.08184 0.16037 0.17860 -0.04600 40 1PZ -0.03802 0.03676 0.09651 -0.09842 -0.01014 41 20 H 1S -0.08754 -0.12763 -0.13778 -0.15661 0.02867 42 21 H 1S -0.08634 -0.10179 -0.14202 -0.15398 0.02456 43 22 C 1S 0.01109 0.20833 0.32492 -0.00289 -0.07539 44 1PX 0.01272 0.05082 0.00140 0.03988 0.01713 45 1PY 0.04169 0.08120 0.20041 0.08036 -0.09303 46 1PZ 0.09577 0.04731 -0.03801 0.08345 0.03345 47 23 H 1S 0.01150 0.12771 0.18679 0.03369 -0.04861 48 24 H 1S 0.04991 0.10008 0.21860 0.04013 -0.08801 49 25 C 1S 0.09564 -0.06708 -0.30938 0.11297 0.12532 50 1PX 0.02806 0.01617 -0.08958 0.05677 0.05025 51 1PY 0.05113 0.07723 0.16139 0.01304 -0.05834 52 1PZ 0.01746 -0.09352 -0.03121 0.02426 -0.05362 53 26 H 1S 0.00006 -0.05570 -0.22610 0.03268 0.09774 54 27 H 1S 0.06247 -0.03875 -0.15861 0.08439 0.05199 55 28 C 1S -0.03211 -0.07876 0.20037 -0.09676 -0.14503 56 1PX 0.05593 -0.11053 -0.13149 0.04651 -0.04043 57 1PY 0.10678 -0.02145 0.05005 -0.00565 -0.05220 58 1PZ -0.00630 -0.04354 0.10154 -0.04055 -0.11967 59 29 H 1S -0.05273 -0.05080 0.09501 -0.05050 -0.09807 60 30 H 1S 0.04494 -0.05575 0.13997 -0.05265 -0.13062 61 31 C 1S -0.10858 0.19280 -0.00399 0.02025 0.22980 62 1PX -0.06182 0.00505 0.09496 -0.04455 -0.04202 63 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0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.153170 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.918708 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.922577 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.149471 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.913236 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914806 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 4.051212 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.132309 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.103362 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.097362 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.868832 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134617 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.871848 0.000000 0.000000 0.000000 38 C 0.000000 4.091769 0.000000 0.000000 39 H 0.000000 0.000000 0.872238 0.000000 40 H 0.000000 0.000000 0.000000 0.873287 Mulliken atomic charges: 1 1 C -0.123821 2 H 0.084099 3 H 0.086195 4 C -0.150965 5 H 0.080040 6 H 0.077034 7 C -0.151915 8 H 0.081549 9 H 0.073669 10 C -0.170661 11 H 0.102254 12 H 0.072852 13 C -0.152131 14 H 0.072368 15 H 0.078551 16 C -0.152096 17 H 0.072168 18 H 0.079714 19 C -0.163869 20 H 0.096774 21 H 0.072236 22 C -0.155872 23 H 0.074740 24 H 0.085891 25 C -0.153170 26 H 0.081292 27 H 0.077423 28 C -0.149471 29 H 0.086764 30 H 0.085194 31 C -0.051212 32 C -0.132309 33 C -0.103362 34 C -0.097362 35 H 0.131168 36 C -0.134617 37 H 0.128152 38 C -0.091769 39 H 0.127762 40 H 0.126713 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046473 2 H 0.000000 3 H 0.000000 4 C 0.006109 5 H 0.000000 6 H 0.000000 7 C 0.003303 8 H 0.000000 9 H 0.000000 10 C 0.004445 11 H 0.000000 12 H 0.000000 13 C -0.001211 14 H 0.000000 15 H 0.000000 16 C -0.000213 17 H 0.000000 18 H 0.000000 19 C 0.005140 20 H 0.000000 21 H 0.000000 22 C 0.004758 23 H 0.000000 24 H 0.000000 25 C 0.005545 26 H 0.000000 27 H 0.000000 28 C 0.022487 29 H 0.000000 30 H 0.000000 31 C -0.051212 32 C -0.001141 33 C 0.024790 34 C 0.030401 35 H 0.000000 36 C -0.007904 37 H 0.000000 38 C -0.091769 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0394 Y= -0.0427 Z= -0.0507 Tot= 0.0771 N-N= 6.536896491294D+02 E-N=-1.104563904193D+03 KE=-1.435697812272D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.471520 -2.586077 2 O -1.381067 -2.447238 3 O -1.364379 -2.435587 4 O -1.242860 -2.306251 5 O -1.221004 -2.312229 6 O -1.113682 -2.205984 7 O -1.068476 -2.147396 8 O -1.055495 -2.106022 9 O -0.909456 -1.935324 10 O -0.889492 -1.914055 11 O -0.870438 -1.899263 12 O -0.792084 -1.726674 13 O -0.779391 -1.661657 14 O -0.770833 -1.652003 15 O -0.738189 -1.674940 16 O -0.620071 -1.538005 17 O -0.615394 -1.517126 18 O -0.601729 -1.460501 19 O -0.587936 -1.481286 20 O -0.584488 -1.538593 21 O -0.551418 -1.493745 22 O -0.543645 -1.456729 23 O -0.541471 -1.521320 24 O -0.530139 -1.460527 25 O -0.517222 -1.504983 26 O -0.504900 -1.422565 27 O -0.492090 -1.450360 28 O -0.486990 -1.382572 29 O -0.478197 -1.461566 30 O -0.468976 -1.396890 31 O -0.459173 -1.356302 32 O -0.458245 -1.391971 33 O -0.445215 -1.309528 34 O -0.442401 -1.331430 35 O -0.427212 -1.385439 36 O -0.421585 -1.221361 37 O -0.417238 -1.336174 38 O -0.415122 -1.221797 39 O -0.413195 -1.216744 40 O -0.408535 -1.329007 41 O -0.397734 -1.181510 42 O -0.391066 -1.244994 43 O -0.339754 -1.583770 44 O -0.322065 -1.577395 45 V -0.005043 -1.534336 46 V 0.012103 -1.505018 47 V 0.087218 -1.467293 48 V 0.123450 -1.438503 49 V 0.133215 -1.065077 50 V 0.137967 -1.034544 51 V 0.142678 -1.063885 52 V 0.144001 -0.973361 53 V 0.144479 -0.980960 54 V 0.146900 -1.050000 55 V 0.149877 -1.146913 56 V 0.152562 -1.107543 57 V 0.154954 -1.071952 58 V 0.157874 -1.126800 59 V 0.159254 -1.104797 60 V 0.160766 -1.094189 61 V 0.162797 -1.062737 62 V 0.165597 -1.174366 63 V 0.169936 -1.154184 64 V 0.172156 -0.981678 65 V 0.172674 -1.157276 66 V 0.173494 -1.074333 67 V 0.174153 -0.962236 68 V 0.177329 -1.010898 69 V 0.178743 -1.176207 70 V 0.179808 -1.018434 71 V 0.181298 -1.070016 72 V 0.183161 -0.951440 73 V 0.186826 -0.961446 74 V 0.187025 -0.960442 75 V 0.187892 -1.075644 76 V 0.189826 -1.256388 77 V 0.192627 -1.203695 78 V 0.194400 -1.070437 79 V 0.197527 -1.317992 80 V 0.198494 -1.240411 81 V 0.199898 -1.244571 82 V 0.200981 -1.040204 83 V 0.201356 -1.142959 84 V 0.204764 -0.956491 85 V 0.205751 -1.021254 86 V 0.208856 -1.257561 87 V 0.211361 -1.298834 88 V 0.222931 -1.286619 Total kinetic energy from orbitals=-1.435697812272D+02 Leave Link 601 at Tue Nov 17 12:40:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.54924823D-02-1.68115794D-02-1.99521319D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 12:40:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 12:40:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.7565939820 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 12:40:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.909D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 12:40:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:40:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_con_alt2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 12:40:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 12:40:55 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.026635 CU -0.040428 UV -0.059159 TOTAL -230.459860 ITN= 1 MaxIt= 64 E= -230.3336386904 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4062345973 DE=-7.26D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4583772607 DE=-5.21D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4855494718 DE=-2.72D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5058305289 DE=-2.03D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5172689709 DE=-1.14D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5249273713 DE=-7.66D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5280433135 DE=-3.12D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5300230174 DE=-1.98D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5311773979 DE=-1.15D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5315757020 DE=-3.98D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5317090751 DE=-1.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5317274517 DE=-1.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5317409666 DE=-1.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5317461659 DE=-5.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5317503883 DE=-4.22D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5317526736 DE=-2.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5317542296 DE=-1.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5317551915 DE=-9.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5317558541 DE=-6.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5317562992 DE=-4.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5317566123 DE=-3.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5317568315 DE=-2.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5317569878 DE=-1.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5317570991 DE=-1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5317571790 DE=-7.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5317572363 DE=-5.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5317572776 DE=-4.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.5317573072 DE=-2.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.5317573286 DE=-2.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -230.5317573440 DE=-1.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -230.5317573550 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -230.5317573630 DE=-7.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6689602262 ( 1) 0.8940353 ( 14)-0.1813643 ( 11)-0.1522599 ( 20) 0.1282407 ( 17)-0.1272194 ( 22) 0.1091502 ( 47) 0.1069716 ( 7)-0.1046426 ( 52) 0.0960341 ( 5)-0.0876177 ( 31)-0.0767344 ( 2) 0.0722122 ( 6)-0.0698979 ( 64)-0.0687453 ( 101)-0.0597136 ( 13)-0.0593697 ( 67) 0.0519690 ( 36) 0.0488895 ( 3)-0.0460106 ( 29)-0.0386633 ( 58)-0.0369927 ( 69)-0.0354265 ( 28)-0.0345404 ( 80)-0.0344432 ( 125) 0.0333815 ( 59)-0.0331325 ( 60)-0.0321411 ( 21)-0.0319769 ( 9)-0.0297416 ( 40)-0.0284701 ( 123) 0.0282583 ( 41)-0.0275992 ( 73) 0.0275623 ( 78) 0.0260054 ( 86)-0.0226572 ( 26)-0.0217516 ( 19) 0.0213768 ( 25) 0.0209938 ( 38) 0.0193185 ( 142)-0.0191433 ( 162) 0.0184454 ( 158) 0.0181843 ( 57) 0.0168447 ( 105) 0.0164941 ( 34)-0.0158541 ( 42)-0.0155129 ( 55) 0.0154516 ( 166)-0.0151610 ( 65) 0.0149528 ( 24)-0.0137344 ( ( 2) EIGENVALUE -230.5317573688 ( 9) 0.6145378 ( 2)-0.3998868 ( 5) 0.2791578 ( 4) 0.2627379 ( 22) 0.2061446 ( 13)-0.1776494 ( 21) 0.1585413 ( 31)-0.1419287 ( 38)-0.1274353 ( 19)-0.1218314 ( 45) 0.1194028 ( 7) 0.1062517 ( 24) 0.0980616 ( 33) 0.0920754 ( 8) 0.0920554 ( 25)-0.0793969 ( 64) 0.0793235 ( 36) 0.0791297 ( 6)-0.0753076 ( 1) 0.0691609 ( 15)-0.0663685 ( 49) 0.0643506 ( 81) 0.0634018 ( 96) 0.0617787 ( 95) 0.0586360 ( 79) 0.0576074 ( 44)-0.0541186 ( 68)-0.0482183 ( 17)-0.0478888 ( 90) 0.0473112 ( 3)-0.0444567 ( 18) 0.0429550 ( 56)-0.0424337 ( 10) 0.0409674 ( 23)-0.0408922 ( 99)-0.0389703 ( 53) 0.0381417 ( 11) 0.0371439 ( 30)-0.0363869 ( 112)-0.0358857 ( 77)-0.0348754 ( 14) 0.0347412 ( 71)-0.0322653 ( 65)-0.0307593 ( 152)-0.0296229 ( 154) 0.0293465 ( 66)-0.0292756 ( 131) 0.0289225 ( 142)-0.0288048 ( 46)-0.0285470 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185834D+01 2 -0.818100D-02 0.127644D+01 3 -0.487844D-02 0.431386D-01 0.151052D+01 4 0.196489D-01 -0.622155D-01 -0.214235D+00 0.447117D+00 5 0.281950D-01 -0.120867D+00 0.209878D+00 0.399599D-01 0.784786D+00 6 0.957244D-02 -0.358778D-01 -0.140198D-01 0.310059D-02 -0.137253D-01 6 6 0.122791D+00 Density Matrix for State 1 1 2 3 4 5 1 0.194039D+01 2 0.818062D-02 0.183071D+01 3 0.487862D-02 -0.431386D-01 0.182268D+01 4 -0.196490D-01 0.622153D-01 0.214235D+00 0.151828D+00 5 -0.281950D-01 0.120867D+00 -0.209879D+00 -0.399600D-01 0.196084D+00 6 -0.957246D-02 0.358776D-01 0.140198D-01 -0.310024D-02 0.137253D-01 6 6 0.583101D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189936D+01 2 -0.187060D-06 0.155358D+01 3 0.919011D-07 -0.368587D-07 0.166660D+01 4 -0.330843D-07 -0.877748D-07 -0.404298D-07 0.299473D+00 5 0.523052D-08 0.594040D-07 -0.120542D-06 -0.698876D-07 0.490435D+00 6 -0.895754D-08 -0.649424D-07 -0.207791D-07 0.174370D-06 0.188506D-07 6 6 0.905506D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 12:46:42 2009, MaxMem= 104857600 cpu: 347.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 12:46:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 12:46:44 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1372029 Derivative Coupling -0.0023252280 -0.0006101453 0.0027239151 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008869722 0.0004924604 0.0017269161 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0086451765 0.0904016314 0.0065237392 -0.0515734196 -0.0573911459 -0.0503495131 0.0476258916 -0.0332426587 0.0285714484 0.0739421233 -0.0346968346 0.0352505253 0.0022973206 0.0016558684 -0.0047745780 -0.0393797987 -0.0480981467 -0.0321217938 0.0023166648 -0.0005504410 -0.0006926412 -0.0253566796 0.0821551670 0.0112055080 0.0004860073 -0.0007356840 0.0015533893 0.0014992670 0.0006199290 0.0003830846 Unscaled Gradient Difference -0.0070409516 -0.0032570433 0.0074686063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0025469124 -0.0004242125 -0.0018516475 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003728798 0.0554476877 -0.0513675941 -0.0333742187 -0.0133735572 -0.0160609091 -0.0103995350 -0.0598777239 0.0697912218 0.0409530534 0.0050860980 0.0238375454 -0.0005426395 -0.0004670588 0.0014949160 -0.0009243827 -0.0460827080 -0.0477705596 0.0037411060 0.0009388061 -0.0033430144 0.0026573373 0.0610017778 0.0250984051 0.0006947553 -0.0007132328 -0.0004120805 0.0020614428 0.0017211668 -0.0068848893 Gradient of iOther State 0.0146106220 0.0061991557 -0.0064398974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0106404166 0.0149132557 -0.0127184009 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0563769796 -0.0379225918 0.0407786229 0.0186652485 0.0239306579 0.0021960088 0.1545726852 0.0327856330 -0.0514023713 -0.0207792968 0.0077137120 0.0004600165 0.0042154729 0.0017394253 -0.0065685366 -0.0927291634 -0.0206813806 0.0419209248 -0.0080794558 -0.0021972160 0.0055493255 0.0006369052 -0.0231304556 -0.0172791531 -0.0007241681 -0.0005558081 0.0007967784 -0.0033714536 -0.0027943875 0.0027066825 Gradient of iVec State. 0.0075696705 0.0029421124 0.0010287088 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0080935042 0.0144890432 -0.0145700485 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0567498594 0.0175250959 -0.0105889712 -0.0147089703 0.0105571007 -0.0138649003 0.1441731502 -0.0270920909 0.0183888505 0.0201737566 0.0127998100 0.0242975618 0.0036728334 0.0012723666 -0.0050736206 -0.0936535461 -0.0667640886 -0.0058496348 -0.0043383497 -0.0012584098 0.0022063111 0.0032942426 0.0378713222 0.0078192520 -0.0000294128 -0.0012690410 0.0003846979 -0.0013100108 -0.0010732207 -0.0041782068 The angle between DerCp and UGrDif has cos= 0.723 and it is: 0.762 rad or : 43.66 degrees. The length**2 of DerCp is:0.0414 and GrDif is:0.0271 But the length of DerCp is:0.2034 and GrDif is:0.1645 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2034) and UGrDif(L=0.1645) is 43.66 degs Angle of Force (L=0.2064) and UGrDif(L=0.1645) is 71.32 degs Angle of Force (L=0.2064) and DerCp (L=0.2034) is 56.36 degs Projected Gradient of iVec State. 0.0076750412 0.0026715255 0.0007403136 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0069461010 0.0140614377 -0.0161465693 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0508978644 -0.0327612380 -0.0259335153 0.0136104455 0.0470996832 0.0172782503 0.1092996508 -0.0169561788 0.0135551805 -0.0218877436 0.0376792368 0.0051583284 0.0019819722 0.0000375564 -0.0014817790 -0.0668332184 -0.0435178609 0.0060791176 -0.0051360705 -0.0006821431 0.0019741283 0.0212520869 -0.0055824411 0.0054425316 -0.0002158254 -0.0009152511 -0.0007681749 -0.0019023733 -0.0011343266 -0.0058978117 Projected Ivec Gradient: RMS= 0.01553 MAX= 0.10930 Leave Link 1003 at Tue Nov 17 12:48:06 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00005 0.00021 -0.00001 -0.00006 -0.00002 2 2S 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0.00009 -0.00002 0.00052 -0.00040 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.09506 67 8 C 1S 0.00000 2.06042 68 2S 0.00000 -0.02094 0.29180 69 2PX 0.00000 0.00000 0.00000 0.34514 70 2PY 0.00000 0.00000 0.00000 0.00000 0.39094 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00002 -0.03149 0.22900 0.00000 0.00000 73 3PX -0.00008 0.00000 0.00000 0.11837 0.00000 74 3PY 0.00004 0.00000 0.00000 0.00000 0.09347 75 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00059 0.00409 0.00000 0.00000 77 4YY 0.00000 -0.00064 0.00734 0.00000 0.00000 78 4ZZ 0.00000 0.00000 -0.00522 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00005 -0.00017 -0.00008 83 2S -0.00008 0.00007 -0.00102 -0.00296 -0.00137 84 10 C 1S 0.00000 0.00000 -0.00048 -0.00006 -0.00196 85 2S 0.00009 -0.00048 0.01078 0.00095 0.02895 86 2PX 0.00021 -0.00006 0.00094 0.00199 0.00139 87 2PY 0.00010 -0.00193 0.02963 0.00193 0.04769 88 2PZ 0.00002 -0.00058 0.00867 0.00120 0.02367 89 3S 0.00055 0.00017 0.00378 0.00080 0.02578 90 3PX 0.00121 -0.00005 0.00082 -0.00309 0.00041 91 3PY 0.00056 -0.00116 0.01546 0.00073 0.00851 92 3PZ 0.00005 -0.00048 0.00494 0.00074 0.00944 93 4XX -0.00001 0.00000 -0.00053 0.00003 -0.00086 94 4YY 0.00001 -0.00015 0.00205 0.00032 0.00088 95 4ZZ 0.00000 0.00000 0.00001 0.00002 0.00054 96 4XY 0.00000 -0.00002 0.00018 0.00111 0.00039 97 4XZ 0.00000 0.00000 -0.00003 0.00034 0.00003 98 4YZ 0.00000 -0.00014 0.00151 0.00016 0.00271 99 11 H 1S -0.00040 0.00000 0.00000 0.00000 0.00000 100 2S -0.00123 0.00000 0.00010 0.00000 0.00029 101 12 H 1S 0.00000 -0.00208 0.03251 0.03905 0.05513 102 2S 0.00000 -0.00135 0.01648 0.01979 0.03034 71 72 73 74 75 71 2PZ 0.34424 72 3S 0.00000 0.31336 73 3PX 0.00000 0.00000 0.13335 74 3PY 0.00000 0.00000 0.00000 0.07522 75 3PZ 0.15138 0.00000 0.00000 0.00000 0.21992 76 4XX 0.00000 0.00619 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00398 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00479 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00002 -0.00213 -0.00326 -0.00079 -0.00025 83 2S -0.00034 -0.00813 -0.00986 -0.00230 -0.00056 84 10 C 1S -0.00053 -0.00010 0.00001 -0.00188 -0.00052 85 2S 0.00816 0.00526 0.00015 0.01952 0.00581 86 2PX 0.00124 0.00016 -0.00257 -0.00006 0.00083 87 2PY 0.02396 0.01814 0.00089 0.00778 0.01041 88 2PZ -0.00007 0.00582 0.00070 0.00792 -0.00182 89 3S 0.00538 -0.01405 0.00039 0.02157 0.00294 90 3PX 0.00086 -0.00035 -0.01351 -0.00006 0.00072 91 3PY 0.01006 0.00601 0.00085 -0.00209 0.00621 92 3PZ -0.00064 0.00225 0.00055 0.00399 -0.00671 93 4XX -0.00024 -0.00118 -0.00008 -0.00099 -0.00059 94 4YY 0.00283 0.00128 0.00017 -0.00012 0.00259 95 4ZZ -0.00017 0.00061 0.00002 0.00102 -0.00101 96 4XY 0.00019 0.00010 0.00085 0.00003 0.00005 97 4XZ 0.00000 -0.00001 0.00034 0.00001 0.00001 98 4YZ -0.00003 0.00059 0.00005 0.00022 0.00045 99 11 H 1S 0.00000 0.00004 -0.00001 0.00014 0.00002 100 2S 0.00003 0.00061 -0.00003 0.00161 0.00013 101 12 H 1S 0.00145 0.03916 0.02898 0.03447 0.00216 102 2S 0.00108 0.01661 0.02396 0.02995 0.00279 76 77 78 79 80 76 4XX 0.00189 77 4YY -0.00017 0.00128 78 4ZZ -0.00020 -0.00016 0.00067 79 4XY 0.00000 0.00000 0.00000 0.00231 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00034 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 83 2S -0.00035 0.00015 0.00009 0.00007 0.00001 84 10 C 1S 0.00001 -0.00015 -0.00001 -0.00002 0.00000 85 2S -0.00061 0.00213 0.00007 0.00021 0.00003 86 2PX 0.00004 0.00022 0.00008 0.00118 0.00029 87 2PY -0.00115 0.00095 0.00091 0.00038 0.00012 88 2PZ -0.00023 0.00274 -0.00018 0.00023 0.00000 89 3S -0.00181 0.00174 0.00045 0.00013 0.00000 90 3PX -0.00018 0.00007 0.00022 0.00095 0.00015 91 3PY -0.00218 0.00002 0.00163 0.00002 0.00000 92 3PZ -0.00002 0.00190 -0.00097 0.00007 0.00000 93 4XX 0.00002 -0.00007 0.00001 0.00000 0.00000 94 4YY -0.00004 0.00023 -0.00007 -0.00004 0.00001 95 4ZZ 0.00000 -0.00006 0.00000 0.00003 0.00000 96 4XY -0.00001 -0.00003 0.00001 -0.00015 -0.00002 97 4XZ 0.00000 -0.00002 0.00000 -0.00009 0.00000 98 4YZ -0.00004 0.00008 0.00000 0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00132 0.00261 -0.00073 0.00572 0.00020 102 2S 0.00112 0.00186 -0.00114 0.00098 0.00003 81 82 83 84 85 81 4YZ 0.00106 82 9 H 1S 0.00000 0.21084 83 2S 0.00003 0.09776 0.11796 84 10 C 1S -0.00015 0.00000 0.00000 2.05996 85 2S 0.00157 0.00000 0.00005 -0.02085 0.29597 86 2PX 0.00019 0.00000 0.00005 0.00000 0.00000 87 2PY 0.00291 0.00000 0.00013 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 89 3S 0.00055 0.00004 0.00068 -0.02681 0.18791 90 3PX 0.00005 0.00006 0.00089 0.00000 0.00000 91 3PY 0.00023 0.00008 0.00111 0.00000 0.00000 92 3PZ 0.00016 0.00002 0.00005 0.00000 0.00000 93 4XX -0.00002 0.00000 0.00000 -0.00050 0.00283 94 4YY 0.00012 0.00000 0.00000 -0.00046 0.00348 95 4ZZ 0.00000 0.00000 0.00000 -0.00032 -0.00069 96 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 100 2S 0.00000 0.00000 0.00000 0.00014 -0.00218 101 12 H 1S 0.00038 0.00000 -0.00010 0.00000 -0.00016 102 2S 0.00008 -0.00017 -0.00079 0.00015 -0.00219 86 87 88 89 90 86 2PX 0.37994 87 2PY 0.00000 0.39665 88 2PZ 0.00000 0.00000 0.35125 89 3S 0.00000 0.00000 0.00000 0.19460 90 3PX 0.12329 0.00000 0.00000 0.00000 0.13851 91 3PY 0.00000 0.09266 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.12977 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00284 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00117 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00022 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00009 -0.00056 -0.00001 -0.00155 0.00038 100 2S -0.00097 -0.00631 -0.00009 -0.00423 -0.00018 101 12 H 1S -0.00003 -0.00057 -0.00005 -0.00302 -0.00070 102 2S -0.00036 -0.00650 -0.00055 -0.00778 -0.00148 91 92 93 94 95 91 3PY 0.07806 92 3PZ 0.00000 0.16646 93 4XX 0.00000 0.00000 0.00121 94 4YY 0.00000 0.00000 -0.00031 0.00145 95 4ZZ 0.00000 0.00000 0.00006 -0.00022 0.00069 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00521 -0.00035 -0.00001 0.00008 0.00000 100 2S -0.01212 -0.00054 -0.00032 0.00051 0.00001 101 12 H 1S -0.00468 -0.00023 0.00000 0.00007 -0.00001 102 2S -0.01144 -0.00071 0.00002 0.00037 -0.00018 96 97 98 99 100 96 4XY 0.00127 97 4XZ 0.00000 0.00162 98 4YZ 0.00000 0.00000 0.00117 99 11 H 1S -0.00001 0.00000 0.00001 0.20957 100 2S -0.00009 0.00001 0.00005 0.08874 0.09659 101 12 H 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00013 0.00001 -0.00009 0.00000 -0.00009 101 102 101 12 H 1S 0.20955 102 2S 0.09252 0.10441 Gross orbital populations: 1 1 1 H 1S 0.53115 2 2S 0.27181 3 2 H 1S 0.53551 4 2S 0.29210 5 3 C 1S 1.99663 6 2S 0.66690 7 2PX 0.65531 8 2PY 0.74197 9 2PZ 0.62579 10 3S 0.53367 11 3PX 0.35855 12 3PY 0.17329 13 3PZ 0.37766 14 4XX 0.01355 15 4YY 0.02224 16 4ZZ -0.00310 17 4XY 0.00753 18 4XZ 0.00699 19 4YZ 0.01383 20 4 C 1S 1.99654 21 2S 0.66818 22 2PX 0.68399 23 2PY 0.72244 24 2PZ 0.59355 25 3S 0.49856 26 3PX 0.31300 27 3PY 0.28132 28 3PZ 0.33634 29 4XX 0.01423 30 4YY 0.02237 31 4ZZ -0.00449 32 4XY 0.01470 33 4XZ 0.00645 34 4YZ 0.00737 35 5 C 1S 1.99682 36 2S 0.66042 37 2PX 0.56313 38 2PY 0.73185 39 2PZ 0.59422 40 3S 0.64536 41 3PX 0.29932 42 3PY 0.24334 43 3PZ 0.39129 44 4XX 0.00784 45 4YY 0.03116 46 4ZZ -0.00563 47 4XY 0.00616 48 4XZ 0.00362 49 4YZ 0.01326 50 6 C 1S 1.99652 51 2S 0.66461 52 2PX 0.68999 53 2PY 0.71128 54 2PZ 0.62877 55 3S 0.49618 56 3PX 0.25403 57 3PY 0.32302 58 3PZ 0.38374 59 4XX 0.01043 60 4YY 0.02533 61 4ZZ -0.00303 62 4XY 0.01044 63 4XZ 0.00719 64 4YZ 0.00917 65 7 H 1S 0.52852 66 2S 0.27491 67 8 C 1S 1.99667 68 2S 0.65570 69 2PX 0.62668 70 2PY 0.70902 71 2PZ 0.55474 72 3S 0.62714 73 3PX 0.34828 74 3PY 0.26690 75 3PZ 0.38716 76 4XX 0.01879 77 4YY 0.02348 78 4ZZ -0.01036 79 4XY 0.01420 80 4XZ 0.00242 81 4YZ 0.00731 82 9 H 1S 0.52942 83 2S 0.29964 84 10 C 1S 1.99653 85 2S 0.66928 86 2PX 0.67026 87 2PY 0.72364 88 2PZ 0.61016 89 3S 0.49422 90 3PX 0.34193 91 3PY 0.20360 92 3PZ 0.37453 93 4XX 0.01230 94 4YY 0.01675 95 4ZZ 0.00154 96 4XY 0.01060 97 4XZ 0.00950 98 4YZ 0.00955 99 11 H 1S 0.52920 100 2S 0.27909 101 12 H 1S 0.52788 102 2S 0.29305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.480488 0.000010 -0.000162 0.002919 0.002361 -0.033934 2 H 0.000010 0.527181 0.396642 -0.038467 -0.058728 0.003907 3 C -0.000162 0.396642 5.184723 0.464990 0.347994 -0.064115 4 C 0.002919 -0.038467 0.464990 5.022503 -0.059429 0.465444 5 C 0.002361 -0.058728 0.347994 -0.059429 5.275561 -0.003675 6 C -0.033934 0.003907 -0.064115 0.465444 -0.003675 5.044313 7 H -0.000103 -0.003860 -0.035345 0.392590 0.003343 -0.034125 8 C -0.035271 0.006757 -0.053766 -0.018931 0.372088 -0.059599 9 H -0.000043 -0.005133 -0.045632 0.005356 0.381710 -0.000348 10 C 0.391480 -0.000513 -0.010796 -0.048925 -0.055261 0.496002 11 H -0.001905 -0.000089 0.002896 -0.033440 0.000035 0.390153 12 H -0.002876 -0.000094 0.003395 -0.000069 -0.023846 0.003651 7 8 9 10 11 12 1 H -0.000103 -0.035271 -0.000043 0.391480 -0.001905 -0.002876 2 H -0.003860 0.006757 -0.005133 -0.000513 -0.000089 -0.000094 3 C -0.035345 -0.053766 -0.045632 -0.010796 0.002896 0.003395 4 C 0.392590 -0.018931 0.005356 -0.048925 -0.033440 -0.000069 5 C 0.003343 0.372088 0.381710 -0.055261 0.000035 -0.023846 6 C -0.034125 -0.059599 -0.000348 0.496002 0.390153 0.003651 7 H 0.480140 -0.000064 -0.000081 0.002974 -0.002043 0.000005 8 C -0.000064 5.281240 -0.033184 0.383028 0.002926 0.382892 9 H -0.000081 -0.033184 0.524316 0.003159 0.000004 -0.001065 10 C 0.002974 0.383028 0.003159 5.056993 -0.033780 -0.039967 11 H -0.002043 0.002926 0.000004 -0.033780 0.483632 -0.000096 12 H 0.000005 0.382892 -0.001065 -0.039967 -0.000096 0.499001 Mulliken atomic charges: 1 1 H 0.197035 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.172385 29 H 0.000000 30 H 0.000000 31 C -0.190824 32 C -0.154541 33 C -0.182154 34 C -0.207676 35 H 0.196570 36 C -0.228115 37 H 0.170940 38 C -0.144394 39 H 0.191706 40 H 0.179067 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.018439 32 C 0.042029 33 C -0.011213 34 C -0.015969 35 H 0.000000 36 C -0.049048 37 H 0.000000 38 C 0.052641 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3345.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1090 Y= -0.1827 Z= -0.2979 Tot= 0.3660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2306 YY= -34.1158 ZZ= -39.3421 XY= -1.7842 XZ= 1.8945 YZ= 0.3022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6656 YY= 1.7803 ZZ= -3.4459 XY= -1.7842 XZ= 1.8945 YZ= 0.3022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.4130 YYY= -194.2049 ZZZ= -398.2306 XYY= -69.2467 XXY= -69.6086 XXZ= -109.2417 XZZ= -58.3186 YZZ= -67.3435 YYZ= -113.0359 XYZ= 1.5203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -993.7645 YYYY= -1011.5233 ZZZZ= -2855.0331 XXXY= -382.2483 XXXZ= -696.8448 YYYX= -377.9992 YYYZ= -667.7423 ZZZX= -730.4682 ZZZY= -738.0453 XXYY= -342.2510 XXZZ= -543.7310 YYZZ= -578.9149 XXYZ= -222.0958 YYXZ= -230.8172 ZZXY= -103.0456 N-N= 1.997565939820D+02 E-N=-9.365937491170D+02 KE= 2.306122115764D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.004563 2 O 0.000000 16.000156 3 O 0.000000 16.004326 4 O 0.000000 16.009408 5 O 0.000000 15.997982 6 O 0.000000 16.011297 7 O 0.000000 1.431414 8 O 0.000000 1.548263 9 O 0.000000 1.487086 10 O 0.000000 1.343294 11 O 0.000000 1.423698 12 O 0.000000 0.929820 13 O 0.000000 1.261991 14 O 0.000000 1.223177 15 O 0.000000 1.221630 16 O 0.000000 1.319322 17 O 0.000000 1.364119 18 O 0.000000 1.301140 19 O 0.000000 0.920419 20 O 0.000000 1.124208 21 O 0.000000 1.118354 22 V 0.000000 1.519379 23 V 0.000000 1.414398 24 V 0.000000 1.894620 25 V 0.000000 0.837080 26 V 0.000000 0.824346 27 V 0.000000 0.987432 28 V 0.000000 1.189651 29 V 0.000000 1.018551 30 V 0.000000 0.811605 31 V 0.000000 1.265157 32 V 0.000000 1.240901 33 V 0.000000 1.304727 34 V 0.000000 1.233691 35 V 0.000000 1.505553 36 V 0.000000 1.512441 37 V 0.000000 1.792876 38 V 0.000000 1.290118 39 V 0.000000 1.907717 40 V 0.000000 2.247062 41 V 0.000000 2.047380 42 V 0.000000 2.258411 43 V 0.000000 2.069052 44 V 0.000000 2.089302 45 V 0.000000 2.457565 46 V 0.000000 2.208736 47 V 0.000000 2.323091 48 V 0.000000 1.733825 49 V 0.000000 2.083341 50 V 0.000000 2.645439 51 V 0.000000 2.775379 52 V 0.000000 2.724090 53 V 0.000000 2.415658 54 V 0.000000 2.806553 55 V 0.000000 2.828420 56 V 0.000000 2.611518 57 V 0.000000 2.792396 58 V 0.000000 2.789320 59 V 0.000000 2.263130 60 V 0.000000 2.328785 61 V 0.000000 2.378277 62 V 0.000000 2.122211 63 V 0.000000 2.180346 64 V 0.000000 2.669093 65 V 0.000000 2.517549 66 V 0.000000 2.659124 67 V 0.000000 2.486040 68 V 0.000000 3.266479 69 V 0.000000 10.116203 70 V 0.000000 4.348322 71 V 0.000000 4.479301 72 V 0.000000 3.212549 73 V 0.000000 4.893819 74 V 0.000000 2.694455 75 V 0.000000 4.227648 76 V 0.000000 2.957737 77 V 0.000000 10.160002 78 V 0.000000 3.481565 79 V 0.000000 3.885749 80 V 0.000000 3.801908 81 V 0.000000 10.196244 82 V 0.000000 2.808940 83 V 0.000000 3.556379 84 V 0.000000 3.371540 85 V 0.000000 4.576054 86 V 0.000000 2.569302 87 V 0.000000 4.045997 88 V 0.000000 3.512186 89 V 0.000000 10.200975 90 V 0.000000 3.479008 91 V 0.000000 10.055276 92 V 0.000000 3.538856 93 V 0.000000 3.966468 94 V 0.000000 3.649992 95 V 0.000000 3.708655 96 V 0.000000 10.255541 97 V 0.000000 3.386849 98 V 0.000000 3.086206 99 V 0.000000 4.853542 100 V 0.000000 2.562032 101 V 0.000000 3.512667 102 V 0.000000 3.008883 Total kinetic energy from orbitals= 2.300913391873D+02 Leave Link 601 at Tue Nov 17 12:48:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.144173150 RMS 0.018839427 Leave Link 716 at Tue Nov 17 12:48:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.996086326 ECS= 2.183899582 EG= 0.210933893 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.390919801 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.6753416359 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 Leave Link 301 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_con_alt2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.405261451895015 DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.405261451895015 IErMin= 1 ErrMin= 3.75D-02 ErrMax= 3.75D-02 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 4.24D-02 IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.55D-02 MaxDP=9.63D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.216809634083376 Delta-E= -0.188451817812 Rises=F Damp=F DIIS: error= 1.50D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.216809634083376 IErMin= 2 ErrMin= 1.50D-02 ErrMax= 1.50D-02 EMaxC= 1.00D-01 BMatC= 8.42D-03 BMatP= 4.24D-02 IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D+00 0.148D+01 RMSDP=1.10D-02 MaxDP=6.88D-02 DE=-1.88D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.162145807721473 Delta-E= -0.054663826362 Rises=F Damp=F DIIS: error= 4.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.162145807721473 IErMin= 3 ErrMin= 4.96D-03 ErrMax= 4.96D-03 EMaxC= 1.00D-01 BMatC= 8.05D-04 BMatP= 8.42D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 Coeff-Com: 0.283D+00-0.103D+01 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.983D+00 0.171D+01 Gap= 0.316 Goal= None Shift= 0.000 RMSDP=4.98D-03 MaxDP=3.02D-02 DE=-5.47D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.155362895997115 Delta-E= -0.006782911724 Rises=F Damp=F DIIS: error= 5.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.155362895997115 IErMin= 4 ErrMin= 5.93D-04 ErrMax= 5.93D-04 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 8.05D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.93D-03 Coeff-Com: -0.657D-01 0.244D+00-0.558D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.653D-01 0.243D+00-0.555D+00 0.138D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=6.00D-03 DE=-6.78D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.155065228897655 Delta-E= -0.000297667099 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.155065228897655 IErMin= 5 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 2.79D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.128D-01-0.473D-01 0.180D+00-0.955D+00 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.127D-01-0.471D-01 0.179D+00-0.951D+00 0.181D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=5.06D-03 DE=-2.98D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.154988979161686 Delta-E= -0.000076249736 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.154988979161686 IErMin= 6 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 8.61D-07 BMatP= 4.94D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.115D-02 0.323D-02-0.640D-01 0.563D+00-0.149D+01 0.199D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.115D-02 0.323D-02-0.639D-01 0.562D+00-0.149D+01 0.199D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=3.09D-03 DE=-7.62D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.154973675183484 Delta-E= -0.000015303978 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.154973675183484 IErMin= 7 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 8.57D-08 BMatP= 8.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03 0.359D-02 0.103D-01-0.162D+00 0.516D+00-0.963D+00 Coeff-Com: 0.160D+01 Coeff: -0.780D-03 0.359D-02 0.103D-01-0.162D+00 0.516D+00-0.963D+00 Coeff: 0.160D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=8.34D-05 MaxDP=7.45D-04 DE=-1.53D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.154972539927911 Delta-E= -0.000001135256 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.154972539927911 IErMin= 8 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 8.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.132D-02 0.207D-02 0.490D-02-0.395D-01 0.136D+00 Coeff-Com: -0.579D+00 0.148D+01 Coeff: 0.283D-03-0.132D-02 0.207D-02 0.490D-02-0.395D-01 0.136D+00 Coeff: -0.579D+00 0.148D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=1.73D-04 DE=-1.14D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.154972426764928 Delta-E= -0.000000113163 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.154972426764928 IErMin= 9 ErrMin= 5.44D-06 ErrMax= 5.44D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.271D-03-0.159D-02 0.967D-02-0.210D-01 0.171D-01 Coeff-Com: 0.901D-01-0.567D+00 0.147D+01 Coeff: -0.581D-04 0.271D-03-0.159D-02 0.967D-02-0.210D-01 0.171D-01 Coeff: 0.901D-01-0.567D+00 0.147D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=4.67D-05 DE=-1.13D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.154972415359140 Delta-E= -0.000000011406 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.154972415359140 IErMin=10 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-05 0.140D-04 0.765D-03-0.711D-02 0.190D-01-0.272D-01 Coeff-Com: 0.115D-01 0.147D+00-0.797D+00 0.165D+01 Coeff: -0.606D-05 0.140D-04 0.765D-03-0.711D-02 0.190D-01-0.272D-01 Coeff: 0.115D-01 0.147D+00-0.797D+00 0.165D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=2.02D-05 DE=-1.14D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.154972413941025 Delta-E= -0.000000001418 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.154972413941025 IErMin=11 ErrMin= 6.90D-07 ErrMax= 6.90D-07 EMaxC= 1.00D-01 BMatC= 9.20D-12 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-07 0.241D-05-0.302D-03 0.271D-02-0.693D-02 0.893D-02 Coeff-Com: -0.119D-02-0.579D-01 0.327D+00-0.863D+00 0.159D+01 Coeff: -0.292D-07 0.241D-05-0.302D-03 0.271D-02-0.693D-02 0.893D-02 Coeff: -0.119D-02-0.579D-01 0.327D+00-0.863D+00 0.159D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=4.29D-06 DE=-1.42D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.154972413853315 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.154972413853315 IErMin=12 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 9.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-06-0.134D-06 0.880D-04-0.799D-03 0.196D-02-0.216D-02 Coeff-Com: -0.172D-02 0.242D-01-0.121D+00 0.333D+00-0.819D+00 0.159D+01 Coeff: -0.153D-06-0.134D-06 0.880D-04-0.799D-03 0.196D-02-0.216D-02 Coeff: -0.172D-02 0.242D-01-0.121D+00 0.333D+00-0.819D+00 0.159D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.58D-06 DE=-8.77D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.154972413847148 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.154972413847148 IErMin=13 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 6.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-07-0.741D-07-0.212D-04 0.193D-03-0.433D-03 0.296D-03 Coeff-Com: 0.144D-02-0.976D-02 0.413D-01-0.109D+00 0.286D+00-0.747D+00 Coeff-Com: 0.154D+01 Coeff: 0.608D-07-0.741D-07-0.212D-04 0.193D-03-0.433D-03 0.296D-03 Coeff: 0.144D-02-0.976D-02 0.413D-01-0.109D+00 0.286D+00-0.747D+00 Coeff: 0.154D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=3.65D-07 DE=-6.17D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.154972413846664 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.22D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.154972413846664 IErMin=14 ErrMin= 8.22D-09 ErrMax= 8.22D-09 EMaxC= 1.00D-01 BMatC= 3.02D-15 BMatP= 4.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-07-0.332D-06 0.483D-05-0.384D-04 0.655D-04 0.493D-04 Coeff-Com: -0.812D-03 0.403D-02-0.147D-01 0.363D-01-0.925D-01 0.264D+00 Coeff-Com: -0.734D+00 0.154D+01 Coeff: 0.778D-07-0.332D-06 0.483D-05-0.384D-04 0.655D-04 0.493D-04 Coeff: -0.812D-03 0.403D-02-0.147D-01 0.363D-01-0.925D-01 0.264D+00 Coeff: -0.734D+00 0.154D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=9.91D-08 DE=-4.83D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.154972413846636 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.48D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.154972413846636 IErMin=15 ErrMin= 2.48D-09 ErrMax= 2.48D-09 EMaxC= 1.00D-01 BMatC= 2.75D-16 BMatP= 3.02D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-07-0.502D-07-0.131D-06 0.153D-05 0.910D-05-0.681D-04 Coeff-Com: 0.360D-03-0.150D-02 0.488D-02-0.114D-01 0.287D-01-0.908D-01 Coeff-Com: 0.299D+00-0.893D+00 0.166D+01 Coeff: 0.160D-07-0.502D-07-0.131D-06 0.153D-05 0.910D-05-0.681D-04 Coeff: 0.360D-03-0.150D-02 0.488D-02-0.114D-01 0.287D-01-0.908D-01 Coeff: 0.299D+00-0.893D+00 0.166D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=4.10D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.73D-09 MaxDP=4.10D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.154972413847 A.U. after 16 cycles Convg = 0.3728D-08 -V/T = 1.0031 KE=-4.937397218522D+01 PE=-1.672134994087D+02 EE= 9.806710237191D+01 Leave Link 502 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.40937 -1.16561 -1.10809 -0.85939 -0.81357 Alpha occ. eigenvalues -- -0.65045 -0.61773 -0.54203 -0.52815 -0.50531 Alpha occ. eigenvalues -- -0.46912 -0.45124 -0.42374 -0.35354 -0.32930 Alpha virt. eigenvalues -- -0.00783 0.01277 0.08920 0.12301 0.15078 Alpha virt. eigenvalues -- 0.15298 0.15885 0.16009 0.17474 0.18362 Alpha virt. eigenvalues -- 0.19231 0.19486 0.20324 0.20687 0.21988 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40937 -1.16561 -1.10809 -0.85939 -0.81357 1 1 H 1S 0.10559 -0.18515 0.06524 0.01194 0.23856 2 2 H 1S 0.11546 0.19714 0.02793 0.00024 0.23929 3 3 C 1S 0.39951 0.49673 0.05589 -0.03301 0.36053 4 1PX -0.06159 0.01951 -0.02677 -0.02247 0.14062 5 1PY -0.02541 0.03596 0.22168 0.32140 -0.05340 6 1PZ -0.09302 -0.04898 0.00061 -0.00768 0.06899 7 4 C 1S 0.42767 0.19016 -0.43714 -0.33194 -0.15252 8 1PX -0.07462 0.11034 0.06604 -0.14834 0.14041 9 1PY 0.09043 0.11964 0.07401 -0.03117 0.21201 10 1PZ -0.02735 0.09791 0.06012 -0.12709 0.16646 11 5 C 1S 0.30590 0.31816 0.39726 0.36609 -0.25887 12 1PX -0.02406 0.09481 -0.07063 0.10814 0.17630 13 1PY -0.11032 -0.08962 -0.00326 0.04591 -0.15456 14 1PZ 0.03014 0.09625 0.03161 0.09708 0.05794 15 6 C 1S 0.42163 -0.29229 -0.37761 0.34340 -0.14737 16 1PX 0.03017 0.13400 -0.13011 -0.15189 -0.24676 17 1PY 0.10375 -0.07026 0.06326 -0.03314 0.14926 18 1PZ 0.05191 0.05892 -0.06432 -0.12390 -0.10609 19 7 H 1S 0.11846 0.07283 -0.17625 -0.18941 -0.09204 20 8 C 1S 0.30623 -0.22436 0.46513 -0.35500 -0.28587 21 1PX 0.05432 0.09659 0.03118 0.15587 -0.10026 22 1PY -0.09119 0.11741 -0.00131 0.01517 -0.20048 23 1PZ -0.02720 0.09354 -0.03091 0.07419 -0.07378 24 9 H 1S 0.08427 0.11590 0.16101 0.21166 -0.16731 25 10 C 1S 0.38213 -0.49379 0.16520 0.01589 0.36367 26 1PX 0.09713 -0.02351 -0.05403 0.09222 -0.09595 27 1PY -0.00387 0.01247 0.20644 -0.30954 -0.09492 28 1PZ 0.05934 -0.01669 0.03490 -0.07268 -0.09247 29 11 H 1S 0.11635 -0.10883 -0.15371 0.20395 -0.09044 30 12 H 1S 0.08118 -0.08309 0.18174 -0.20669 -0.17400 6 7 8 9 10 O O O O O Eigenvalues -- -0.65045 -0.61773 -0.54203 -0.52815 -0.50531 1 1 H 1S -0.25285 -0.23265 -0.02477 -0.32604 -0.16522 2 2 H 1S -0.21893 0.25415 0.13059 0.29813 -0.02825 3 3 C 1S -0.00205 0.24354 -0.00012 -0.03726 -0.02868 4 1PX -0.26659 0.11550 0.10523 0.27871 0.02698 5 1PY -0.05152 0.06973 0.40718 -0.08328 0.05750 6 1PZ -0.17878 0.15626 0.04145 0.33796 -0.07702 7 4 C 1S -0.05728 -0.23677 -0.02228 -0.01804 -0.05198 8 1PX -0.23769 -0.13250 -0.17071 0.02924 0.40992 9 1PY 0.29930 0.10818 -0.28431 -0.13942 -0.19185 10 1PZ -0.04163 -0.01582 -0.26830 0.10391 0.07796 11 5 C 1S -0.04874 -0.25903 -0.03251 -0.04928 0.05374 12 1PX -0.11303 -0.03654 0.24757 -0.01397 -0.17675 13 1PY -0.24518 -0.20760 -0.18217 0.37255 -0.24909 14 1PZ -0.06577 0.04721 0.11861 0.04678 -0.14400 15 6 C 1S -0.01500 0.23913 -0.01233 0.04315 -0.03603 16 1PX 0.03438 -0.05341 0.32020 -0.14717 -0.18158 17 1PY 0.32303 -0.20010 -0.09755 0.23818 -0.18104 18 1PZ 0.14568 -0.08148 0.17052 0.11098 -0.29787 19 7 H 1S -0.28052 -0.23794 0.03789 0.09697 0.31192 20 8 C 1S -0.02439 0.24046 -0.04129 0.04220 0.08370 21 1PX 0.20028 -0.14772 -0.13285 0.02530 0.32485 22 1PY -0.19691 0.17323 -0.36509 -0.15699 -0.20907 23 1PZ 0.04248 0.06532 -0.13429 0.03291 -0.01679 24 9 H 1S -0.20302 -0.25886 -0.08433 0.24868 -0.22561 25 10 C 1S -0.04512 -0.23222 0.04419 0.03261 -0.00016 26 1PX 0.28564 0.11202 -0.07767 0.31810 0.19715 27 1PY 0.01222 -0.02078 0.37095 -0.04289 0.08605 28 1PZ 0.20546 0.12550 0.13082 0.31703 0.06589 29 11 H 1S -0.24156 0.27538 -0.03692 -0.16126 0.24191 30 12 H 1S -0.19812 0.27797 -0.16467 -0.08374 -0.24690 11 12 13 14 15 O O O O O Eigenvalues -- -0.46912 -0.45124 -0.42374 -0.35354 -0.32930 1 1 H 1S 0.06569 -0.02290 0.24199 -0.08466 0.07449 2 2 H 1S -0.12681 0.01913 0.27588 -0.15720 0.01950 3 3 C 1S 0.06631 0.02169 0.03444 0.10540 -0.00866 4 1PX -0.34638 0.06925 0.07631 -0.42075 0.03463 5 1PY -0.03217 -0.34705 -0.00355 0.06343 -0.02053 6 1PZ 0.21316 -0.02105 0.36481 0.29136 -0.01368 7 4 C 1S 0.00562 -0.03035 -0.01622 0.00871 0.01635 8 1PX -0.18475 -0.06208 -0.22167 0.02720 0.24990 9 1PY -0.11289 0.33896 -0.11444 -0.03187 0.18511 10 1PZ 0.38821 0.02645 -0.05021 0.08248 -0.42242 11 5 C 1S -0.02244 0.02400 -0.02624 -0.14793 -0.11678 12 1PX -0.15100 0.00790 -0.45367 -0.04375 -0.19875 13 1PY -0.00786 0.29450 -0.01144 0.04233 0.07924 14 1PZ 0.24415 -0.14160 -0.08310 0.48286 0.30234 15 6 C 1S -0.03354 0.02652 -0.01175 -0.00723 -0.02102 16 1PX -0.22638 0.14509 0.21787 0.12990 0.22552 17 1PY -0.30374 -0.29883 0.03041 0.11177 0.08202 18 1PZ 0.28941 -0.13308 0.07857 -0.32248 -0.28070 19 7 H 1S 0.01967 -0.28994 -0.07596 0.07613 -0.02913 20 8 C 1S 0.02081 -0.01336 0.03942 -0.05032 0.10446 21 1PX -0.00070 0.07139 0.45765 -0.08065 -0.03610 22 1PY -0.19247 -0.25162 0.11907 0.01163 -0.15840 23 1PZ 0.24916 -0.20935 0.01217 -0.19421 0.54176 24 9 H 1S 0.03427 0.21833 -0.14061 0.11755 0.08011 25 10 C 1S 0.00856 -0.02442 0.00305 0.01620 -0.00262 26 1PX -0.30177 -0.02744 -0.05533 0.31680 -0.19796 27 1PY -0.03109 0.37092 0.01761 0.18356 -0.10348 28 1PZ 0.26407 -0.02310 -0.31392 -0.29271 0.17395 29 11 H 1S 0.13130 0.29837 -0.10348 0.02643 0.00569 30 12 H 1S -0.13991 -0.20920 -0.16872 0.05550 -0.10419 16 17 18 19 20 V V V V V Eigenvalues -- -0.00783 0.01277 0.08920 0.12301 0.15078 1 1 H 1S -0.02914 -0.07206 0.06229 0.20242 0.00188 2 2 H 1S -0.00960 -0.01663 -0.05143 -0.25667 0.02326 3 3 C 1S -0.00386 0.10641 0.08664 0.06866 0.23132 4 1PX 0.13082 -0.33601 -0.21830 0.06583 -0.12039 5 1PY 0.06608 -0.00717 -0.02496 0.01693 -0.10664 6 1PZ -0.21652 0.40096 0.27700 0.17025 -0.20441 7 4 C 1S 0.02047 -0.02888 -0.04438 0.01183 -0.25294 8 1PX 0.20762 0.15548 0.23332 0.05972 -0.14559 9 1PY 0.14640 0.06290 0.12180 0.01986 -0.13277 10 1PZ -0.28862 -0.29474 -0.39324 0.02969 -0.09262 11 5 C 1S -0.16033 0.11639 0.00404 -0.20658 -0.26502 12 1PX -0.26752 -0.07124 0.18071 0.58893 -0.06474 13 1PY 0.01215 0.03523 0.06212 0.03179 -0.10822 14 1PZ 0.44955 -0.29682 -0.23592 0.09118 -0.17168 15 6 C 1S 0.01189 0.00644 0.00718 0.00544 0.23675 16 1PX -0.26231 0.05557 -0.25890 0.09198 -0.09344 17 1PY -0.13982 0.05192 -0.15916 0.00619 -0.12898 18 1PZ 0.38020 -0.11297 0.40501 -0.02028 -0.14699 19 7 H 1S -0.01503 0.05229 0.05118 -0.04285 0.22806 20 8 C 1S -0.04121 -0.15080 0.05721 0.31768 0.21639 21 1PX 0.19535 -0.03432 -0.08294 0.49197 -0.08794 22 1PY 0.14863 0.06716 -0.08740 0.16124 -0.05867 23 1PZ -0.41625 -0.39750 0.27511 -0.05413 -0.10607 24 9 H 1S 0.09482 -0.07135 -0.01990 0.02652 0.39935 25 10 C 1S 0.01780 0.02255 -0.03323 -0.09210 -0.18491 26 1PX -0.03733 -0.29604 0.26074 -0.00715 -0.11958 27 1PY 0.01259 -0.14849 0.12125 -0.12376 -0.08049 28 1PZ 0.05960 0.39589 -0.32529 0.16971 -0.09773 29 11 H 1S 0.00132 -0.01418 -0.00862 0.00317 -0.39589 30 12 H 1S 0.00259 0.07560 -0.01651 -0.12238 -0.21513 21 22 23 24 25 V V V V V Eigenvalues -- 0.15298 0.15885 0.16009 0.17474 0.18362 1 1 H 1S 0.13661 0.11322 -0.37608 0.40785 0.15040 2 2 H 1S 0.23949 0.20202 0.28610 0.35949 -0.11225 3 3 C 1S -0.12168 0.02719 -0.16171 -0.35535 0.01103 4 1PX -0.15379 -0.18596 -0.20127 -0.15948 0.07723 5 1PY 0.24887 -0.03743 0.11174 -0.03579 0.10162 6 1PZ -0.09645 -0.14998 -0.03909 0.03206 0.11053 7 4 C 1S -0.06149 -0.05879 0.38764 0.16065 0.16862 8 1PX -0.21072 -0.11996 -0.17210 0.12697 0.21279 9 1PY 0.35580 -0.09716 -0.04450 0.08621 -0.17754 10 1PZ 0.02527 -0.10003 -0.15821 0.07137 0.06130 11 5 C 1S -0.10751 -0.25364 -0.07254 0.12174 -0.09259 12 1PX 0.02782 0.01000 0.15799 0.06537 -0.16081 13 1PY 0.14742 -0.15321 0.03298 -0.13275 -0.30331 14 1PZ -0.06174 -0.14402 -0.00543 0.11613 -0.16059 15 6 C 1S -0.04342 -0.31891 -0.28423 0.14215 -0.08579 16 1PX -0.13718 0.12505 -0.23914 -0.13595 0.00599 17 1PY 0.35649 -0.05133 -0.13843 -0.04579 0.28363 18 1PZ 0.02613 0.05538 -0.18606 -0.10014 0.11779 19 7 H 1S 0.44472 0.06380 -0.22326 -0.14177 -0.34863 20 8 C 1S 0.08251 -0.19103 0.21071 0.06199 0.11632 21 1PX -0.02835 0.27153 0.02635 -0.00744 -0.28536 22 1PY 0.14752 -0.13094 0.04844 -0.32166 0.10336 23 1PZ -0.00066 0.07353 -0.03427 -0.15531 -0.07852 24 9 H 1S -0.02170 0.38144 0.00493 -0.03525 0.35671 25 10 C 1S -0.17769 0.12947 0.16464 -0.39824 -0.13845 26 1PX -0.08507 0.21344 -0.13816 0.11778 0.06782 27 1PY 0.18495 -0.12678 -0.21250 -0.08110 -0.04625 28 1PZ 0.04424 0.13243 -0.19575 0.06663 0.02312 29 11 H 1S 0.33179 0.25625 0.00587 -0.19495 0.30774 30 12 H 1S -0.19960 0.41744 -0.19455 0.14357 -0.30248 26 27 28 29 30 V V V V V Eigenvalues -- 0.19231 0.19486 0.20324 0.20687 0.21988 1 1 H 1S 0.29233 -0.02880 -0.08146 -0.16933 -0.17463 2 2 H 1S 0.07706 0.35219 0.02528 0.14116 0.10496 3 3 C 1S 0.22661 -0.15914 -0.03684 -0.19131 0.14456 4 1PX -0.20246 -0.26766 -0.07302 -0.08132 -0.20223 5 1PY 0.20430 -0.39740 0.44827 0.16542 -0.03438 6 1PZ -0.28414 -0.10313 0.00134 0.02478 -0.21940 7 4 C 1S 0.02061 -0.18089 0.19155 -0.15273 -0.14045 8 1PX 0.06436 0.17152 0.23127 0.25456 0.25621 9 1PY -0.18182 -0.18939 0.12380 0.33411 -0.28397 10 1PZ 0.02492 -0.01411 0.21856 0.28221 0.07177 11 5 C 1S -0.08408 0.09023 -0.23691 -0.02594 -0.06698 12 1PX -0.10660 0.18065 -0.04277 0.00163 0.06002 13 1PY 0.47916 -0.19403 0.03361 -0.06915 0.27298 14 1PZ -0.08647 0.13001 -0.22048 -0.02930 0.00348 15 6 C 1S -0.09102 0.12666 0.27149 0.05674 0.14789 16 1PX 0.10695 0.08263 -0.07393 0.48608 0.07266 17 1PY -0.19688 0.03649 -0.04825 -0.20207 0.36452 18 1PZ -0.02246 0.07296 -0.08093 0.25165 0.18261 19 7 H 1S -0.15599 -0.07201 -0.18550 0.13078 -0.17651 20 8 C 1S 0.03118 -0.07129 -0.18575 0.13411 0.09052 21 1PX -0.14332 0.00772 0.19656 -0.09699 0.15153 22 1PY 0.15231 0.43584 0.12060 -0.02875 -0.28228 23 1PZ -0.02497 0.11887 0.18626 -0.07681 -0.05011 24 9 H 1S -0.23865 0.01085 0.19032 0.06819 -0.12939 25 10 C 1S 0.02738 0.17909 0.08282 0.16980 -0.15523 26 1PX 0.34324 -0.00575 -0.14168 0.04464 -0.30512 27 1PY -0.08681 0.28476 0.36439 -0.36566 -0.06103 28 1PZ 0.22386 0.14339 0.04917 -0.12367 -0.24669 29 11 H 1S -0.06947 -0.02488 -0.23735 -0.02990 0.18778 30 12 H 1S -0.18271 -0.19400 0.15685 -0.11944 0.14814 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.87025 2 2 H 1S 0.01563 0.89429 3 3 C 1S 0.00570 0.53735 1.23862 4 1PX -0.00731 0.69309 -0.02190 1.01578 5 1PY -0.00267 0.07893 0.01162 -0.03196 0.93344 6 1PZ 0.00618 0.42094 0.09754 0.01260 0.03382 7 4 C 1S 0.04660 -0.04639 0.28282 -0.10831 -0.42593 8 1PX -0.04486 0.00687 0.03814 0.23471 -0.11034 9 1PY -0.00120 -0.05329 0.40918 -0.08457 -0.49082 10 1PZ -0.06102 -0.05463 0.26475 -0.29090 -0.30431 11 5 C 1S 0.03592 -0.02259 0.23581 -0.06980 0.37425 12 1PX -0.09526 0.00383 0.12413 0.20128 0.22763 13 1PY -0.00961 0.05226 -0.38707 0.21775 -0.40072 14 1PZ -0.01107 -0.05896 0.30367 -0.48730 0.29323 15 6 C 1S -0.04662 0.04781 -0.01451 0.01249 0.02392 16 1PX 0.04665 0.04943 -0.01531 0.00728 0.05206 17 1PY -0.05249 0.00525 -0.00517 -0.00614 0.01691 18 1PZ 0.00396 0.05843 -0.03210 0.00524 0.00833 19 7 H 1S -0.02712 -0.02899 -0.04508 0.02232 0.06682 20 8 C 1S -0.04260 0.04966 -0.00712 -0.00859 -0.02114 21 1PX 0.01226 0.08309 -0.01485 -0.03145 -0.04887 22 1PY 0.06862 0.02140 -0.01601 0.02410 -0.01293 23 1PZ 0.02283 0.01139 0.01430 -0.03261 0.02024 24 9 H 1S -0.02072 -0.02126 -0.03725 -0.02222 -0.06299 25 10 C 1S 0.56706 0.00293 -0.01718 0.00161 0.01103 26 1PX -0.63500 -0.00798 0.01652 -0.07942 0.01874 27 1PY -0.10558 -0.00943 0.02604 -0.06141 -0.00929 28 1PZ -0.46056 0.01583 -0.04661 0.11900 -0.01094 29 11 H 1S -0.02252 -0.02860 0.05096 -0.02441 -0.06491 30 12 H 1S -0.01650 -0.02531 0.02172 0.00085 0.03355 6 7 8 9 10 6 1PZ 0.91632 7 4 C 1S -0.17776 1.21604 8 1PX -0.21802 0.04750 0.97244 9 1PY -0.32971 -0.04634 -0.00671 0.97653 10 1PZ 0.25380 -0.00076 -0.02744 -0.04865 0.97565 11 5 C 1S -0.34947 -0.01010 -0.00965 -0.02239 0.00268 12 1PX -0.33070 -0.00496 0.02000 0.00377 -0.02072 13 1PY 0.30355 0.02377 0.00389 0.02400 0.03897 14 1PZ 0.41594 -0.02188 0.01290 -0.05366 -0.04214 15 6 C 1S 0.01029 0.28539 -0.39620 -0.06099 -0.26530 16 1PX 0.00130 0.38911 -0.19651 0.03557 -0.62556 17 1PY -0.02033 0.07387 0.01032 0.16754 -0.20621 18 1PZ 0.03532 0.27290 -0.62295 -0.22424 0.26642 19 7 H 1S 0.01773 0.56479 0.50232 -0.60137 0.12816 20 8 C 1S 0.03367 -0.02433 0.05029 0.00759 -0.05635 21 1PX 0.08711 -0.02049 -0.03390 -0.04733 0.03636 22 1PY 0.02447 0.00735 -0.05865 -0.03710 0.05986 23 1PZ -0.00062 0.01277 0.16314 0.10215 -0.26523 24 9 H 1S 0.10350 0.04635 0.01698 0.06494 0.01878 25 10 C 1S 0.01312 -0.01317 0.02099 -0.00397 0.02338 26 1PX 0.10274 -0.02575 0.01789 0.00127 0.02871 27 1PY 0.06282 0.01628 -0.04725 -0.01285 -0.00894 28 1PZ -0.13109 -0.00160 0.00012 0.01892 0.01034 29 11 H 1S -0.02051 -0.04835 0.06037 0.00604 0.03498 30 12 H 1S -0.04083 0.01049 -0.02114 0.00035 0.03035 11 12 13 14 15 11 5 C 1S 1.33356 12 1PX 0.06395 0.86853 13 1PY 0.05039 -0.01555 0.95690 14 1PZ -0.12683 0.01049 0.04638 0.95727 15 6 C 1S -0.01963 0.02148 0.01404 -0.01071 1.21724 16 1PX -0.07003 -0.08258 0.03273 0.14019 -0.01391 17 1PY -0.05146 -0.01412 0.01851 0.08629 -0.05662 18 1PZ 0.09379 0.09220 -0.02534 -0.23139 -0.02427 19 7 H 1S 0.03334 0.00949 -0.05509 0.06548 -0.04775 20 8 C 1S 0.17440 -0.44322 -0.05451 -0.07945 -0.01377 21 1PX 0.39530 -0.59863 -0.09661 -0.31684 0.00355 22 1PY 0.10283 -0.10314 0.03525 -0.12915 0.02750 23 1PZ -0.01439 -0.35037 -0.00517 0.31587 0.00768 24 9 H 1S 0.56828 0.15637 0.72011 0.27001 0.00599 25 10 C 1S -0.01311 0.03840 0.00535 0.00589 0.27983 26 1PX -0.00462 -0.01331 -0.01292 -0.01189 0.31206 27 1PY -0.02084 0.05052 0.00855 -0.00871 -0.35739 28 1PZ -0.02015 0.07892 0.00667 0.01445 0.06937 29 11 H 1S 0.00585 -0.00273 -0.00240 -0.00450 0.56189 30 12 H 1S -0.03932 0.10975 0.00397 0.02618 0.04845 16 17 18 19 20 16 1PX 0.93689 17 1PY 0.01422 0.97638 18 1PZ -0.01672 0.01545 0.97064 19 7 H 1S -0.05543 -0.01407 -0.04045 0.87010 20 8 C 1S 0.02753 -0.01840 -0.01113 0.00837 1.30545 21 1PX 0.02544 0.03189 -0.03034 0.00966 -0.01301 22 1PY -0.02549 0.03032 -0.02138 -0.00214 0.04276 23 1PZ -0.02267 0.01957 0.00566 0.00259 0.09217 24 9 H 1S 0.03418 0.02620 -0.05255 -0.02177 -0.04022 25 10 C 1S -0.30272 0.36062 -0.07081 0.04946 0.27875 26 1PX -0.07676 0.45157 -0.26584 0.05880 0.02593 27 1PY 0.44266 -0.26968 -0.03022 -0.04564 0.37777 28 1PZ -0.23565 -0.02216 0.35327 -0.00183 0.31073 29 11 H 1S -0.11805 -0.70154 -0.36000 -0.02184 0.04603 30 12 H 1S -0.05391 0.05074 0.00359 0.00548 0.56996 21 22 23 24 25 21 1PX 0.91139 22 1PY -0.03632 0.94542 23 1PZ 0.04838 -0.00432 0.96828 24 9 H 1S -0.09763 -0.02617 0.02215 0.87236 25 10 C 1S -0.07433 -0.42561 -0.21314 0.02802 1.21916 26 1PX 0.20583 0.00578 -0.38221 -0.00130 -0.04410 27 1PY -0.04941 -0.40707 -0.50295 0.03397 0.00051 28 1PZ -0.18575 -0.46670 0.44751 0.03038 -0.04747 29 11 H 1S -0.01252 -0.06347 -0.03306 0.00937 -0.04576 30 12 H 1S -0.49335 0.60605 -0.09038 0.00060 -0.05101 26 27 28 29 30 26 1PX 1.01054 27 1PY 0.04254 0.95662 28 1PZ -0.01199 -0.03098 0.96704 29 11 H 1S -0.04815 0.05261 -0.00935 0.87312 30 12 H 1S 0.01037 -0.05105 -0.08007 -0.02812 0.87373 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.87025 2 2 H 1S 0.00000 0.89429 3 3 C 1S 0.00000 0.00000 1.23862 4 1PX 0.00000 0.00000 0.00000 1.01578 5 1PY 0.00000 0.00000 0.00000 0.00000 0.93344 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.91632 7 4 C 1S 0.00000 1.21604 8 1PX 0.00000 0.00000 0.97244 9 1PY 0.00000 0.00000 0.00000 0.97653 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97565 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.33356 12 1PX 0.00000 0.86853 13 1PY 0.00000 0.00000 0.95690 14 1PZ 0.00000 0.00000 0.00000 0.95727 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21724 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.93689 17 1PY 0.00000 0.97638 18 1PZ 0.00000 0.00000 0.97064 19 7 H 1S 0.00000 0.00000 0.00000 0.87010 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.30545 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.91139 22 1PY 0.00000 0.94542 23 1PZ 0.00000 0.00000 0.96828 24 9 H 1S 0.00000 0.00000 0.00000 0.87236 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21916 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.01054 27 1PY 0.00000 0.95662 28 1PZ 0.00000 0.00000 0.96704 29 11 H 1S 0.00000 0.00000 0.00000 0.87312 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87373 Gross orbital populations: 1 1 1 H 1S 0.87025 2 2 H 1S 0.89429 3 3 C 1S 1.23862 4 1PX 1.01578 5 1PY 0.93344 6 1PZ 0.91632 7 4 C 1S 1.21604 8 1PX 0.97244 9 1PY 0.97653 10 1PZ 0.97565 11 5 C 1S 1.33356 12 1PX 0.86853 13 1PY 0.95690 14 1PZ 0.95727 15 6 C 1S 1.21724 16 1PX 0.93689 17 1PY 0.97638 18 1PZ 0.97064 19 7 H 1S 0.87010 20 8 C 1S 1.30545 21 1PX 0.91139 22 1PY 0.94542 23 1PZ 0.96828 24 9 H 1S 0.87236 25 10 C 1S 1.21916 26 1PX 1.01054 27 1PY 0.95662 28 1PZ 0.96704 29 11 H 1S 0.87312 30 12 H 1S 0.87373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870254 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.894289 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140663 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.116256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870105 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.130546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872358 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153365 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873119 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873732 Mulliken atomic charges: 1 1 H 0.129746 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.105711 29 H 0.000000 30 H 0.000000 31 C -0.104165 32 C -0.140663 33 C -0.116256 34 C -0.101147 35 H 0.129895 36 C -0.130546 37 H 0.127642 38 C -0.153365 39 H 0.126881 40 H 0.126268 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.001546 32 C -0.010768 33 C 0.011385 34 C 0.025735 35 H 0.000000 36 C -0.004279 37 H 0.000000 38 C -0.023619 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0374 Y= -0.0067 Z= -0.1378 Tot= 0.1429 N-N= 1.186753416359D+02 E-N=-1.672134993960D+02 KE=-4.937397218522D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.409370 -2.475974 2 O -1.165611 -2.188256 3 O -1.108092 -2.129226 4 O -0.859386 -1.824884 5 O -0.813571 -1.761537 6 O -0.650450 -1.419793 7 O -0.617726 -1.363274 8 O -0.542028 -1.592769 9 O -0.528150 -1.334714 10 O -0.505308 -1.322991 11 O -0.469123 -1.576111 12 O -0.451237 -1.301461 13 O -0.423740 -1.370447 14 O -0.353539 -1.501903 15 O -0.329303 -1.523647 16 V -0.007829 -1.459250 17 V 0.012766 -1.438399 18 V 0.089196 -1.400667 19 V 0.123011 -1.277079 20 V 0.150781 -0.970857 21 V 0.152984 -0.918351 22 V 0.158850 -0.918537 23 V 0.160094 -1.075111 24 V 0.174738 -1.000132 25 V 0.183624 -0.857800 26 V 0.192310 -1.118883 27 V 0.194861 -1.166257 28 V 0.203238 -1.178046 29 V 0.206871 -1.236007 30 V 0.219885 -1.178299 Total kinetic energy from orbitals=-4.937397218522D+01 Leave Link 601 at Tue Nov 17 12:48:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.46958917D-02-2.64939843D-03-5.42022501D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 12:48:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.154972413847 ONIOM: gridpoint 2 method: high system: model energy: -230.531757368753 ONIOM: gridpoint 3 method: low system: real energy: 0.071232752199 ONIOM: extrapolated energy = -230.615497030400 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.2035) and UGrDif(L=0.1645) is 43.78 degs Angle of Force (L=0.2072) and UGrDif(L=0.1645) is 70.58 degs Angle of Force (L=0.2072) and DerCp (L=0.2035) is 55.89 degs Conical Intersection: SCoef= 1.66853345 EDif= -0.13720286 (' Scaled Projected Gradient of iVec State. ') -0.0028470156 -0.0019518257 0.0094498886 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019936080 0.0096744311 -0.0138913402 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0523069704 0.0626293056 -0.1158253533 -0.0415731363 0.0248405542 -0.0093797865 0.0923578554 -0.1157266959 0.1286378647 0.0458697184 0.0459195472 0.0445669034 0.0010972151 -0.0007252486 0.0009618245 -0.0685127777 -0.1196226347 -0.0727424854 0.0010359765 0.0008621853 -0.0035356654 0.0244426788 0.0944900240 0.0504369166 0.0009305984 -0.0020931076 -0.0014408209 0.0014994655 0.0017034651 -0.0172379461 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 12:48:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002847016 0.001951826 -0.009449889 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.001993608 -0.009674431 0.013891340 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.052306970 -0.062629306 0.115825353 32 6 0.041573136 -0.024840554 0.009379787 33 6 -0.092357855 0.115726696 -0.128637865 34 6 -0.045869718 -0.045919547 -0.044566903 35 1 -0.001097215 0.000725249 -0.000961825 36 6 0.068512778 0.119622635 0.072742485 37 1 -0.001035976 -0.000862185 0.003535665 38 6 -0.024442679 -0.094490024 -0.050436917 39 1 -0.000930598 0.002093108 0.001440821 40 1 -0.001499466 -0.001703465 0.017237946 ------------------------------------------------------------------- Cartesian Forces: Max 0.128637865 RMS 0.029475921 Leave Link 716 at Tue Nov 17 12:48:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.154003103 RMS 0.015252206 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00518 0.00525 0.00541 0.00567 0.00666 Eigenvalues --- 0.00878 0.01088 0.01104 0.01336 0.01832 Eigenvalues --- 0.01854 0.01983 0.02092 0.02120 0.02402 Eigenvalues --- 0.02440 0.02772 0.03291 0.03508 0.03636 Eigenvalues --- 0.03702 0.03714 0.03814 0.03893 0.04596 Eigenvalues --- 0.04741 0.04817 0.04867 0.04914 0.04968 Eigenvalues --- 0.04976 0.04987 0.05218 0.05399 0.06167 Eigenvalues --- 0.06591 0.06852 0.07285 0.07996 0.08232 Eigenvalues --- 0.08232 0.08283 0.08284 0.08458 0.08459 Eigenvalues --- 0.08577 0.08579 0.09472 0.09524 0.09548 Eigenvalues --- 0.10083 0.12121 0.12159 0.12201 0.12252 Eigenvalues --- 0.12316 0.12484 0.12839 0.13668 0.13873 Eigenvalues --- 0.14984 0.15973 0.15990 0.17751 0.18498 Eigenvalues --- 0.20001 0.20974 0.21905 0.21924 0.21931 Eigenvalues --- 0.21961 0.22155 0.22893 0.23989 0.29717 Eigenvalues --- 0.29866 0.29948 0.30335 0.30400 0.30575 Eigenvalues --- 0.30638 0.30665 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34718 0.35290 Eigenvalues --- 0.36481 0.36481 0.36489 0.36489 0.40721 Eigenvalues --- 0.42050 0.44512 0.44794 0.458571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.34 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.162 Iteration 1 RMS(Cart)= 0.02863554 RMS(Int)= 0.00094783 Iteration 2 RMS(Cart)= 0.00152983 RMS(Int)= 0.00026818 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00026818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12543 0.00001 0.00000 0.00001 0.00001 2.12544 R3 2.87796 -0.00072 0.00000 -0.00015 -0.00015 2.87782 R4 2.78500 0.00070 0.00000 0.00131 0.00128 2.78628 R5 2.12064 0.00001 0.00000 0.00000 0.00000 2.12064 R6 2.12124 -0.00001 0.00000 0.00000 0.00000 2.12123 R7 2.86953 0.00019 0.00000 0.00033 0.00030 2.86983 R8 2.12103 -0.00001 0.00000 0.00000 0.00000 2.12102 R9 2.11955 -0.00001 0.00000 -0.00001 -0.00001 2.11954 R10 2.86453 0.00312 0.00000 0.00038 0.00043 2.86496 R11 2.12534 0.00001 0.00000 0.00001 0.00001 2.12534 R12 2.11988 0.00001 0.00000 0.00000 0.00000 2.11989 R13 2.86552 0.00058 0.00000 0.00046 0.00043 2.86596 R14 2.11928 0.00001 0.00000 0.00000 0.00000 2.11928 R15 2.12005 -0.00002 0.00000 -0.00001 -0.00001 2.12004 R16 2.87073 0.00343 0.00000 0.00051 0.00055 2.87129 R17 2.11926 -0.00001 0.00000 0.00000 0.00000 2.11926 R18 2.12005 0.00001 0.00000 0.00001 0.00001 2.12006 R19 2.86549 0.00104 0.00000 0.00029 0.00028 2.86576 R20 2.12535 -0.00001 0.00000 0.00000 0.00000 2.12535 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86453 0.00344 0.00000 0.00034 0.00040 2.86493 R23 2.11955 0.00001 0.00000 0.00001 0.00001 2.11956 R24 2.12103 -0.00001 0.00000 0.00000 0.00000 2.12103 R25 2.86953 0.00099 0.00000 0.00029 0.00028 2.86982 R26 2.12063 0.00001 0.00000 0.00001 0.00001 2.12063 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87796 0.00000 0.00000 -0.00030 -0.00027 2.87769 R29 2.12542 0.00000 0.00000 0.00000 0.00000 2.12542 R30 2.12402 -0.00002 0.00000 -0.00001 -0.00001 2.12401 R31 2.78501 0.00354 0.00000 0.00256 0.00253 2.78754 R32 2.65133 0.05370 0.00000 0.02112 0.02116 2.67249 R33 2.65047 0.15400 0.00000 0.05581 0.05542 2.70589 R34 2.63498 0.06375 0.00000 0.02449 0.02478 2.65976 R35 2.03323 -0.00135 0.00000 -0.00060 -0.00060 2.03263 R36 3.21679 -0.04905 0.00000 -0.05117 -0.05122 3.16558 R37 2.03335 0.00053 0.00000 0.00024 0.00024 2.03359 R38 2.65047 0.01765 0.00000 0.00692 0.00716 2.65762 R39 2.03335 -0.00235 0.00000 -0.00104 -0.00104 2.03231 R40 2.65133 0.13061 0.00000 0.04612 0.04596 2.69729 R41 2.03324 -0.00264 0.00000 -0.00117 -0.00117 2.03207 A1 1.86710 -0.00093 0.00000 0.00024 0.00023 1.86733 A2 1.89918 0.00332 0.00000 -0.00057 -0.00048 1.89870 A3 1.92194 0.00030 0.00000 -0.00011 -0.00023 1.92171 A4 1.89130 0.00085 0.00000 0.00135 0.00128 1.89259 A5 1.91282 0.00398 0.00000 0.00069 0.00083 1.91365 A6 1.96849 -0.00720 0.00000 -0.00149 -0.00153 1.96696 A7 1.90266 0.00118 0.00000 0.00056 0.00062 1.90328 A8 1.88035 -0.00030 0.00000 -0.00021 -0.00027 1.88008 A9 1.98815 -0.00152 0.00000 -0.00105 -0.00105 1.98710 A10 1.87048 -0.00023 0.00000 0.00017 0.00017 1.87065 A11 1.91379 -0.00135 0.00000 0.00056 0.00043 1.91422 A12 1.90461 0.00232 0.00000 0.00002 0.00015 1.90476 A13 1.91096 0.00021 0.00000 -0.00039 -0.00030 1.91067 A14 1.91028 0.00086 0.00000 -0.00025 -0.00007 1.91021 A15 1.95353 -0.00188 0.00000 0.00127 0.00082 1.95435 A16 1.87089 -0.00028 0.00000 -0.00019 -0.00026 1.87063 A17 1.91201 0.00127 0.00000 -0.00005 0.00015 1.91215 A18 1.90431 -0.00012 0.00000 -0.00046 -0.00038 1.90393 A19 1.89575 0.00088 0.00000 0.00083 0.00076 1.89651 A20 1.91029 -0.00135 0.00000 -0.00073 -0.00089 1.90941 A21 1.97079 0.00075 0.00000 -0.00031 0.00007 1.97085 A22 1.86551 0.00010 0.00000 0.00003 0.00009 1.86560 A23 1.90950 -0.00057 0.00000 0.00028 0.00013 1.90963 A24 1.90902 0.00016 0.00000 -0.00008 -0.00016 1.90886 A25 1.90892 -0.00142 0.00000 -0.00059 -0.00050 1.90842 A26 1.92339 -0.00236 0.00000 -0.00007 0.00000 1.92339 A27 1.94731 0.00630 0.00000 0.00130 0.00102 1.94833 A28 1.86691 0.00098 0.00000 -0.00022 -0.00026 1.86665 A29 1.90845 -0.00298 0.00000 -0.00107 -0.00103 1.90742 A30 1.90707 -0.00077 0.00000 0.00057 0.00070 1.90777 A31 1.90850 -0.00306 0.00000 -0.00033 -0.00034 1.90816 A32 1.90710 -0.00015 0.00000 -0.00047 -0.00053 1.90657 A33 1.94725 0.00526 0.00000 0.00165 0.00176 1.94901 A34 1.86692 0.00081 0.00000 -0.00028 -0.00026 1.86666 A35 1.90893 -0.00103 0.00000 -0.00008 -0.00011 1.90882 A36 1.92335 -0.00204 0.00000 -0.00057 -0.00061 1.92274 A37 1.90946 -0.00106 0.00000 -0.00061 -0.00059 1.90888 A38 1.90900 -0.00019 0.00000 0.00096 0.00096 1.90996 A39 1.97075 0.00207 0.00000 -0.00094 -0.00097 1.96977 A40 1.86553 0.00031 0.00000 0.00016 0.00015 1.86568 A41 1.89577 0.00084 0.00000 -0.00014 -0.00016 1.89561 A42 1.91034 -0.00205 0.00000 0.00061 0.00066 1.91100 A43 1.90432 -0.00058 0.00000 0.00129 0.00133 1.90565 A44 1.91201 0.00167 0.00000 -0.00191 -0.00191 1.91009 A45 1.95357 -0.00188 0.00000 0.00128 0.00123 1.95479 A46 1.87087 -0.00029 0.00000 -0.00021 -0.00022 1.87065 A47 1.91025 0.00103 0.00000 0.00119 0.00119 1.91144 A48 1.91097 0.00012 0.00000 -0.00169 -0.00167 1.90930 A49 1.91379 -0.00176 0.00000 0.00060 0.00055 1.91434 A50 1.90461 0.00233 0.00000 0.00100 0.00100 1.90561 A51 1.98812 -0.00103 0.00000 -0.00379 -0.00370 1.98442 A52 1.87053 -0.00016 0.00000 0.00063 0.00064 1.87117 A53 1.90264 0.00149 0.00000 -0.00008 -0.00013 1.90251 A54 1.88036 -0.00079 0.00000 0.00190 0.00190 1.88226 A55 1.89129 0.00095 0.00000 0.00287 0.00285 1.89414 A56 1.89921 0.00276 0.00000 -0.00057 -0.00046 1.89875 A57 1.96838 -0.00661 0.00000 -0.00532 -0.00549 1.96289 A58 1.86712 -0.00084 0.00000 0.00090 0.00088 1.86800 A59 1.91287 0.00405 0.00000 0.00179 0.00187 1.91474 A60 1.92197 -0.00003 0.00000 0.00066 0.00068 1.92265 A61 2.10081 -0.00640 0.00000 -0.00128 -0.00102 2.09979 A62 1.92513 0.02027 0.00000 0.01943 0.01997 1.94510 A63 2.07909 -0.01447 0.00000 -0.02401 -0.02471 2.05439 A64 2.10121 0.00619 0.00000 -0.00051 -0.00101 2.10020 A65 2.08997 -0.00221 0.00000 0.00077 0.00104 2.09102 A66 2.09081 -0.00390 0.00000 -0.00049 -0.00027 2.09054 A67 1.78696 -0.00889 0.00000 -0.03413 -0.03645 1.75050 A68 2.09358 -0.00370 0.00000 -0.01376 -0.01401 2.07956 A69 1.97513 -0.00425 0.00000 -0.01277 -0.01299 1.96214 A70 2.10087 -0.01497 0.00000 -0.01845 -0.01880 2.08207 A71 2.08805 0.00865 0.00000 0.01040 0.01051 2.09856 A72 2.09358 0.00645 0.00000 0.00869 0.00878 2.10236 A73 1.96923 0.00142 0.00000 -0.01121 -0.01292 1.95631 A74 2.09862 -0.01013 0.00000 0.00240 0.00297 2.10159 A75 2.08997 0.00567 0.00000 0.01855 0.01939 2.10936 A76 2.10173 -0.00656 0.00000 0.00256 0.00271 2.10444 A77 2.10080 -0.00497 0.00000 0.00355 0.00419 2.10499 A78 2.07909 0.01137 0.00000 -0.00663 -0.00748 2.07161 D1 2.96874 0.00030 0.00000 0.00181 0.00179 2.97053 D2 0.94451 0.00011 0.00000 0.00143 0.00140 0.94592 D3 -1.17093 -0.00163 0.00000 0.00223 0.00208 -1.16885 D4 0.94443 -0.00083 0.00000 0.00111 0.00108 0.94551 D5 -1.07980 -0.00102 0.00000 0.00072 0.00069 -1.07910 D6 3.08794 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0.00000 -0.00811 -0.00820 1.52542 D43 -2.74565 0.00008 0.00000 -0.00105 -0.00103 -2.74668 D44 -0.70764 -0.00077 0.00000 -0.00184 -0.00184 -0.70948 D45 1.42356 0.00002 0.00000 -0.00179 -0.00182 1.42174 D46 -0.63167 0.00037 0.00000 -0.00167 -0.00169 -0.63335 D47 1.40634 -0.00047 0.00000 -0.00246 -0.00250 1.40384 D48 -2.74565 0.00032 0.00000 -0.00241 -0.00247 -2.74812 D49 1.40628 -0.00058 0.00000 -0.00221 -0.00219 1.40409 D50 -2.83890 -0.00143 0.00000 -0.00301 -0.00300 -2.84190 D51 -0.70771 -0.00064 0.00000 -0.00295 -0.00297 -0.71068 D52 -0.50643 -0.00149 0.00000 -0.00091 -0.00087 -0.50730 D53 1.53154 -0.00184 0.00000 -0.00052 -0.00047 1.53107 D54 -2.61989 -0.00319 0.00000 0.00032 0.00040 -2.61950 D55 -2.62016 -0.00037 0.00000 -0.00151 -0.00152 -2.62169 D56 -0.58220 -0.00072 0.00000 -0.00112 -0.00112 -0.58332 D57 1.54956 -0.00207 0.00000 -0.00028 -0.00026 1.54930 D58 1.61538 0.00045 0.00000 -0.00078 -0.00078 1.61460 D59 -2.62984 0.00011 0.00000 -0.00039 -0.00038 -2.63022 D60 -0.49809 -0.00125 0.00000 0.00044 0.00048 -0.49760 D61 -1.16030 -0.00023 0.00000 -0.00653 -0.00653 -1.16683 D62 0.88286 0.00004 0.00000 -0.00713 -0.00712 0.87574 D63 3.00596 0.00009 0.00000 -0.00975 -0.00974 2.99622 D64 3.00166 -0.00082 0.00000 -0.00505 -0.00504 2.99663 D65 -1.23835 -0.00055 0.00000 -0.00565 -0.00563 -1.24399 D66 0.88475 -0.00050 0.00000 -0.00827 -0.00825 0.87649 D67 0.97070 -0.00054 0.00000 -0.00550 -0.00550 0.96520 D68 3.01387 -0.00027 0.00000 -0.00610 -0.00609 3.00778 D69 -1.14622 -0.00022 0.00000 -0.00872 -0.00871 -1.15493 D70 0.43884 -0.00169 0.00000 0.01133 0.01136 0.45020 D71 2.48278 -0.00155 0.00000 0.01301 0.01302 2.49580 D72 -1.69853 -0.00157 0.00000 0.01366 0.01372 -1.68481 D73 -1.67465 -0.00044 0.00000 0.00805 0.00805 -1.66659 D74 0.36929 -0.00029 0.00000 0.00973 0.00972 0.37901 D75 2.47117 -0.00032 0.00000 0.01037 0.01041 2.48158 D76 2.56254 -0.00075 0.00000 0.00859 0.00859 2.57114 D77 -1.67670 -0.00060 0.00000 0.01027 0.01026 -1.66644 D78 0.42517 -0.00063 0.00000 0.01092 0.01096 0.43613 D79 3.08833 -0.00267 0.00000 0.00323 0.00317 3.09150 D80 -1.17052 -0.00168 0.00000 0.00555 0.00551 -1.16501 D81 0.96747 -0.00418 0.00000 0.00242 0.00239 0.96986 D82 0.94484 -0.00079 0.00000 0.00516 0.00513 0.94997 D83 2.96918 0.00021 0.00000 0.00747 0.00746 2.97665 D84 -1.17601 -0.00229 0.00000 0.00434 0.00434 -1.17167 D85 -1.07943 -0.00095 0.00000 0.00343 0.00341 -1.07602 D86 0.94491 0.00005 0.00000 0.00574 0.00575 0.95066 D87 3.08290 -0.00245 0.00000 0.00261 0.00263 3.08552 D88 1.13651 -0.00344 0.00000 0.00580 0.00561 1.14212 D89 -1.39258 0.00185 0.00000 0.02274 0.02269 -1.36989 D90 -0.97208 -0.00309 0.00000 0.00443 0.00433 -0.96774 D91 2.78202 0.00220 0.00000 0.02137 0.02141 2.80344 D92 -3.02150 -0.00448 0.00000 0.00188 0.00174 -3.01976 D93 0.73260 0.00082 0.00000 0.01881 0.01882 0.75142 D94 -3.00869 -0.00345 0.00000 -0.01283 -0.01283 -3.02151 D95 0.08031 -0.00181 0.00000 -0.01786 -0.01773 0.06259 D96 -0.53233 0.00284 0.00000 -0.01561 -0.01510 -0.54742 D97 2.55667 0.00448 0.00000 -0.02064 -0.02000 2.53668 D98 -2.82861 0.01531 0.00000 0.06828 0.06794 -2.76067 D99 -0.62499 -0.00079 0.00000 0.01162 0.01177 -0.61322 D100 0.91686 0.01754 0.00000 0.07619 0.07566 0.99251 D101 3.12047 0.00144 0.00000 0.01954 0.01949 3.13996 D102 -0.01176 0.00135 0.00000 -0.02930 -0.02874 -0.04050 D103 3.08998 0.00541 0.00000 -0.01067 -0.01018 3.07979 D104 -3.10073 -0.00034 0.00000 -0.02431 -0.02388 -3.12461 D105 0.00100 0.00372 0.00000 -0.00568 -0.00532 -0.00432 D106 -0.92811 -0.01391 0.00000 -0.09981 -0.09934 -1.02745 D107 2.73202 -0.01014 0.00000 -0.12364 -0.12303 2.60899 D108 3.07671 0.00026 0.00000 -0.04834 -0.04849 3.02822 D109 0.45365 0.00402 0.00000 -0.07217 -0.07218 0.38147 D110 3.02055 0.00633 0.00000 -0.00028 0.00000 3.02054 D111 -0.06126 0.00957 0.00000 0.00962 0.01004 -0.05122 D112 -0.08106 0.00220 0.00000 -0.01900 -0.01864 -0.09970 D113 3.12032 0.00544 0.00000 -0.00910 -0.00860 3.11172 D114 -2.54580 0.02331 0.00000 0.07583 0.07614 -2.46967 D115 0.53604 0.02001 0.00000 0.06590 0.06604 0.60208 D116 0.08009 0.01438 0.00000 0.09428 0.09450 0.17459 D117 -3.12125 0.01109 0.00000 0.08436 0.08440 -3.03685 Item Value Threshold Converged? Maximum Force 0.154003 0.000450 NO RMS Force 0.015252 0.000300 NO Maximum Displacement 0.234624 0.001800 NO RMS Displacement 0.028899 0.001200 NO Predicted change in Energy=-2.894406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 12:48:13 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411290 1.539351 1.746742 2 1 0 -0.502507 0.472808 1.403938 3 1 0 -1.381254 1.807168 2.249208 4 6 0 -0.238072 2.433663 0.526352 5 1 0 -0.326450 3.506618 0.843018 6 1 0 -1.089227 2.223675 -0.174692 7 6 0 1.074749 2.223590 -0.207586 8 1 0 1.460595 1.191037 0.003913 9 1 0 0.899448 2.291699 -1.313318 10 6 0 2.118735 3.247415 0.192851 11 1 0 2.180420 3.278367 1.315415 12 1 0 1.790211 4.265849 -0.143735 13 6 0 3.490731 2.946844 -0.379301 14 1 0 3.583663 3.422131 -1.390821 15 1 0 3.616281 1.841511 -0.524490 16 6 0 4.599106 3.464234 0.522058 17 1 0 5.533158 3.606066 -0.082189 18 1 0 4.311057 4.472621 0.920573 19 6 0 4.880795 2.510592 1.667039 20 1 0 3.941058 1.948844 1.924432 21 1 0 5.636992 1.748874 1.340892 22 6 0 5.378904 3.216749 2.912693 23 1 0 6.391680 3.653465 2.708742 24 1 0 4.692853 4.070640 3.157611 25 6 0 5.461476 2.278516 4.103984 26 1 0 5.598729 1.223933 3.745754 27 1 0 6.363726 2.540729 4.718155 28 6 0 4.243091 2.338010 5.015543 29 1 0 4.371113 1.576574 5.833360 30 1 0 4.208550 3.347628 5.508293 31 6 0 2.983910 2.082660 4.290843 32 6 0 2.736379 0.814980 3.714870 33 6 0 2.554086 3.239357 3.564466 34 6 0 1.605192 0.612073 2.902305 35 1 0 3.443520 0.016705 3.855128 36 6 0 0.922312 2.899144 3.398041 37 1 0 2.729348 4.215576 3.981999 38 6 0 0.697985 1.669227 2.709348 39 1 0 1.448448 -0.335835 2.419085 40 1 0 0.201981 3.696231 3.352258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123989 0.000000 3 H 1.124734 1.807539 0.000000 4 C 1.522876 2.164494 2.160461 0.000000 5 H 2.166576 3.090247 2.445017 1.122194 0.000000 6 H 2.149374 2.429372 2.476702 1.122508 1.806518 7 C 2.548704 2.854817 3.498742 1.518649 2.171012 8 H 2.581226 2.515887 3.673836 2.168533 3.042950 9 H 3.412920 3.557712 4.257694 2.167600 2.761999 10 C 3.425359 4.004508 4.307300 2.515543 2.543390 11 H 3.150743 3.882923 3.965087 2.680532 2.561183 12 H 3.981746 4.694572 4.672203 2.814224 2.455681 13 C 4.661208 5.024614 5.651916 3.871374 4.047009 14 H 5.417455 5.762462 6.364615 4.388426 4.504017 15 H 4.633694 4.749378 5.715762 4.038682 4.493082 16 C 5.505370 5.979364 6.441554 4.945745 4.936185 17 H 6.553835 6.960971 7.515353 5.920469 5.933035 18 H 5.620248 6.277144 6.424353 5.000734 4.737684 19 C 5.381062 5.762094 6.328268 5.244987 5.365304 20 H 4.375179 4.711142 5.334093 4.433374 4.669876 21 H 6.065503 6.271025 7.077019 5.970661 6.237001 22 C 6.139988 6.663073 6.937353 6.152907 6.076072 23 H 7.188555 7.703824 8.002404 7.085503 6.973934 24 H 5.869433 6.558317 6.545477 5.823851 5.555976 25 C 6.371211 6.791165 7.105301 6.731149 6.755903 26 H 6.341598 6.578249 7.162399 6.774676 6.981710 27 H 7.465447 7.899714 8.162017 7.820896 7.791539 28 C 5.743359 6.248469 6.290282 6.343722 6.297326 29 H 6.290724 6.677593 6.781521 7.081209 7.120090 30 H 6.225918 6.877818 6.651357 6.739994 6.508171 31 C 4.277267 4.804263 4.826885 4.967470 4.987347 32 C 3.782335 3.993478 4.481907 4.651251 4.987320 33 C 3.871381 4.654507 4.389529 4.204215 3.971800 34 C 2.502273 2.589767 3.282323 3.515817 4.043550 35 H 4.650086 4.667707 5.391027 5.520558 5.955247 36 C 2.520777 3.448719 2.796184 3.132054 2.908019 37 H 4.692777 5.576701 5.069520 4.891042 4.437761 38 C 1.474438 2.139321 2.134008 2.495203 2.812234 39 H 2.725252 2.343214 3.553665 3.754586 4.516492 40 H 2.757881 3.831802 2.700353 3.126254 2.571279 6 7 8 9 10 6 H 0.000000 7 C 2.164226 0.000000 8 H 2.756779 1.122397 0.000000 9 H 2.292580 1.121611 1.805945 0.000000 10 C 3.387352 1.516072 2.167381 2.160694 0.000000 11 H 3.744782 2.157451 2.568099 3.086201 1.124683 12 H 3.530241 2.164899 3.095952 2.461433 1.121796 13 C 4.641213 2.527756 2.711304 2.831316 1.516599 14 H 4.975055 3.021787 3.380900 2.913571 2.164384 15 H 4.733943 2.589555 2.312858 2.864629 2.175727 16 C 5.863582 3.806924 3.909751 4.293124 2.511500 17 H 6.765763 4.669515 4.735562 4.971369 3.444207 18 H 5.951507 4.099338 4.442319 4.624475 2.614763 19 C 6.254236 4.252361 4.025542 4.978109 3.216383 20 H 5.457621 3.582836 3.227284 4.455554 2.829403 21 H 6.911183 4.841198 4.420519 5.457454 3.992713 22 C 7.235666 5.408165 5.283716 6.227392 4.245843 23 H 8.143860 6.230511 6.139646 6.942333 4.975203 24 H 6.924448 5.275113 5.355877 6.127296 4.011681 25 C 7.824435 6.151099 5.830973 7.082332 5.235422 26 H 7.816530 6.090534 5.579123 6.986957 5.369167 27 H 8.921154 7.234416 6.934439 8.142420 6.244816 28 C 7.442126 6.110037 5.845876 7.157973 5.347734 29 H 8.144369 6.912139 6.527036 7.977397 6.299227 30 H 7.850225 6.614790 6.519229 7.655032 5.712381 31 C 6.045770 4.888825 4.636081 5.982916 4.347265 32 C 5.634570 4.486742 3.942112 5.553169 4.324678 33 C 5.318519 4.177152 4.250750 5.237237 3.399615 34 C 4.396028 3.542566 2.959186 4.592460 3.814432 35 H 6.454143 5.194907 4.488085 6.193604 5.060120 36 C 4.155355 3.671533 3.837641 4.750412 3.438890 37 H 5.985588 4.925274 5.155845 5.923699 3.958260 38 C 3.437910 2.992953 2.851248 4.075524 3.292714 39 H 4.440560 3.686422 2.857366 4.597408 4.271426 40 H 4.034231 3.950049 4.367095 4.922069 3.722531 11 12 13 14 15 11 H 0.000000 12 H 1.804578 0.000000 13 C 2.167690 2.164956 0.000000 14 H 3.051798 2.341700 1.121476 0.000000 15 H 2.740712 3.058909 1.121875 1.802762 0.000000 16 C 2.552255 2.995958 1.519420 2.166104 2.166665 17 H 3.647127 3.801152 2.166646 2.355182 2.642669 18 H 2.474218 2.744116 2.165779 2.641055 3.081178 19 C 2.829336 3.988928 2.511992 3.444411 2.617148 20 H 2.288751 3.777827 2.550683 3.645437 2.472695 21 H 3.779932 4.830839 3.000105 3.805024 2.751636 22 C 3.575667 4.829191 3.804638 4.667473 4.100286 23 H 4.451603 5.448409 4.295442 4.974423 4.630314 24 H 3.214607 4.400264 3.900994 4.726426 4.436878 25 C 4.420537 5.955736 4.942705 5.918354 5.001848 26 H 4.670340 6.235879 4.942484 5.939442 4.748314 27 H 5.442683 6.894277 5.865414 6.769432 5.960091 28 C 4.339335 6.029207 5.480973 6.530824 5.597443 29 H 5.301609 7.044070 6.422606 7.497663 6.407981 30 H 4.658147 6.215860 5.944716 6.927757 6.246090 31 C 3.305825 5.084950 4.776392 5.868151 4.862661 32 C 3.483497 5.262372 4.677192 5.795102 4.449738 33 C 2.280215 3.922748 4.064008 5.064416 4.449920 34 C 3.155667 4.760533 4.446949 5.499246 4.159197 35 H 4.322499 6.064616 5.149595 6.255921 4.747717 36 C 2.462515 3.894266 4.568081 5.503591 4.874660 37 H 2.879297 4.231570 4.605466 5.497873 5.170229 38 C 2.594223 4.009425 4.355627 5.311421 4.359339 39 H 3.849198 5.278290 4.772616 5.761670 4.254994 40 H 2.870115 3.881869 5.030108 5.831613 5.488771 16 17 18 19 20 16 C 0.000000 17 H 1.121465 0.000000 18 H 1.121887 1.802770 0.000000 19 C 1.516497 2.164588 2.175172 0.000000 20 H 2.167046 3.050852 2.741183 1.124686 0.000000 21 H 2.165676 2.342030 3.058361 1.121793 1.804633 22 C 2.526750 3.024017 2.585741 1.516055 2.156767 23 H 2.833851 2.920377 2.863137 2.161961 3.086491 24 H 2.706040 3.379089 2.304712 2.165843 2.566699 25 C 3.870374 4.392217 4.033815 2.515899 2.677835 26 H 4.050976 4.509102 4.493742 2.547935 2.567213 27 H 4.644779 4.986791 4.729406 3.392536 3.744935 28 C 4.646131 5.409169 4.618437 3.413053 3.130118 29 H 5.641380 6.361046 5.703172 4.300046 3.950094 30 H 5.002866 5.751075 4.724753 3.988455 3.856450 31 C 4.326817 5.286098 4.339580 3.265830 2.556157 32 C 4.547785 5.479944 4.864776 3.415733 2.437738 33 C 3.672727 4.723075 3.405592 3.089483 2.505758 34 C 4.771155 5.770625 5.113981 3.982441 2.863470 35 H 4.932564 5.722985 5.405499 3.615655 2.776380 36 C 4.702066 5.819935 4.482998 4.337849 3.491048 37 H 4.003960 4.974985 3.455460 3.590924 3.292399 38 C 4.819236 5.909561 4.910501 4.392061 3.348402 39 H 5.288278 6.203209 5.793213 4.522026 3.417242 40 H 5.234364 6.342319 4.837394 5.112436 4.367235 21 22 23 24 25 21 H 0.000000 22 C 2.166062 0.000000 23 H 2.463338 1.121620 0.000000 24 H 3.095555 1.122400 1.805971 0.000000 25 C 2.818866 1.518642 2.168517 2.167512 0.000000 26 H 2.461785 2.171089 2.758041 3.044710 1.122191 27 H 3.544161 2.164848 2.297108 2.750953 1.122505 28 C 3.974054 2.546415 3.415873 2.579961 1.522807 29 H 4.670589 3.498015 4.261386 3.671990 2.161563 30 H 4.686544 2.850263 3.563296 2.506591 2.164465 31 C 3.981515 2.986880 4.072268 2.856005 2.492310 32 C 3.862834 3.659907 4.736087 3.838964 3.117611 33 C 4.082907 2.899123 3.953590 2.330426 3.109214 34 C 4.470541 4.585341 5.674328 4.643330 4.369438 35 H 3.759402 3.856705 4.819945 4.299040 3.041359 36 C 5.270976 4.494179 5.564002 3.955652 4.635466 37 H 4.638368 3.026750 3.917885 2.134472 3.351358 38 C 5.125700 4.934286 6.029541 4.682594 5.000708 39 H 4.801292 5.320994 6.358770 5.521648 5.077214 40 H 6.113684 5.217629 6.223208 4.510654 5.498845 26 27 28 29 30 26 H 0.000000 27 H 1.806857 0.000000 28 C 2.165938 2.150960 0.000000 29 H 2.447344 2.478666 1.124722 0.000000 30 H 3.090181 2.433144 1.123977 1.807963 0.000000 31 C 2.805675 3.437380 1.475104 2.135372 2.140578 32 C 2.891582 4.140343 2.506303 2.782154 3.434816 33 C 3.655769 4.041341 2.402246 3.348778 2.554885 34 C 4.127241 5.446162 3.795148 4.143871 4.588237 35 H 2.472708 3.955138 2.715572 2.684589 3.796482 36 C 4.979569 5.610717 3.736142 4.424273 3.931114 37 H 4.151997 4.068875 2.623906 3.617632 2.295854 38 C 5.028888 6.074162 4.281773 4.822852 4.793245 39 H 4.627932 6.141685 4.658441 4.884316 5.543399 40 H 5.949116 6.416227 4.576227 5.294381 4.563180 31 32 33 34 35 31 C 0.000000 32 C 1.414223 0.000000 33 C 1.431894 2.435868 0.000000 34 C 2.447760 1.407486 2.870798 0.000000 35 H 2.160846 1.075623 3.355750 2.154480 0.000000 36 C 2.390382 2.781179 1.675150 2.437781 3.856666 37 H 2.170142 3.411078 1.076129 3.926156 4.261062 38 C 2.810250 2.428139 2.577139 1.406354 3.403175 39 H 3.422022 2.159213 3.913608 1.075453 2.483307 40 H 3.350176 3.854382 2.405445 3.418112 4.929438 36 37 38 39 40 36 C 0.000000 37 H 2.310709 0.000000 38 C 1.427347 3.497137 0.000000 39 H 3.420565 4.979834 2.160491 0.000000 40 H 1.075323 2.655914 2.183598 4.322273 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7361596 0.4778708 0.3359368 Leave Link 202 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 559.272299548 ECS= 6.404505694 EG= 0.709618224 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.386423466 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.8262749743 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 Leave Link 301 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.848058856732905E-01 DIIS: error= 5.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.848058856732905E-01 IErMin= 1 ErrMin= 5.74D-03 ErrMax= 5.74D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.28D-04 MaxDP=1.51D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.799847751007974E-01 Delta-E= -0.004821110572 Rises=F Damp=F DIIS: error= 2.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.799847751007974E-01 IErMin= 2 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: -0.556D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.154D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=1.15D-02 DE=-4.82D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.786485724430577E-01 Delta-E= -0.001336202658 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.786485724430577E-01 IErMin= 3 ErrMin= 7.54D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: 0.268D+00-0.911D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.904D+00 0.164D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=5.56D-03 DE=-1.34D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.785122750730807E-01 Delta-E= -0.000136297370 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.785122750730807E-01 IErMin= 4 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.147D+00 0.518D+00-0.109D+01 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.146D+00 0.517D+00-0.109D+01 0.172D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.55D-03 DE=-1.36D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.784919772694366E-01 Delta-E= -0.000020297804 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.784919772694366E-01 IErMin= 5 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-01-0.103D+00 0.261D+00-0.884D+00 0.170D+01 Coeff: 0.287D-01-0.103D+00 0.261D+00-0.884D+00 0.170D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=1.54D-03 DE=-2.03D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.784859268173932E-01 Delta-E= -0.000006050452 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.784859268173932E-01 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-02-0.188D-01 0.438D-01 0.978D-02-0.630D+00 0.159D+01 Coeff: 0.511D-02-0.188D-01 0.438D-01 0.978D-02-0.630D+00 0.159D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=8.12D-04 DE=-6.05D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.784846150456815E-01 Delta-E= -0.000001311772 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.784846150456815E-01 IErMin= 7 ErrMin= 9.72D-06 ErrMax= 9.72D-06 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 8.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.488D-02 0.891D-02 0.108D-01-0.261D-01-0.285D+00 Coeff-Com: 0.130D+01 Coeff: 0.133D-02-0.488D-02 0.891D-02 0.108D-01-0.261D-01-0.285D+00 Coeff: 0.130D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=9.89D-06 MaxDP=2.24D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.784844945120540E-01 Delta-E= -0.000000120534 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.784844945120540E-01 IErMin= 8 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.563D-03-0.138D-02-0.583D-03 0.160D-01-0.988D-02 Coeff-Com: -0.280D+00 0.128D+01 Coeff: -0.137D-03 0.563D-03-0.138D-02-0.583D-03 0.160D-01-0.988D-02 Coeff: -0.280D+00 0.128D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.51D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.784844858735596E-01 Delta-E= -0.000000008638 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.784844858735596E-01 IErMin= 9 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-05-0.497D-04 0.959D-04 0.607D-03-0.286D-02 0.158D-02 Coeff-Com: 0.629D-01-0.467D+00 0.140D+01 Coeff: 0.911D-05-0.497D-04 0.959D-04 0.607D-03-0.286D-02 0.158D-02 Coeff: 0.629D-01-0.467D+00 0.140D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=9.71D-06 DE=-8.64D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.784844850082891E-01 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.784844850082891E-01 IErMin=10 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-04-0.149D-03 0.294D-03-0.759D-03 0.203D-02-0.237D-02 Coeff-Com: -0.168D-01 0.141D+00-0.676D+00 0.155D+01 Coeff: 0.446D-04-0.149D-03 0.294D-03-0.759D-03 0.203D-02-0.237D-02 Coeff: -0.168D-01 0.141D+00-0.676D+00 0.155D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=5.70D-06 DE=-8.65D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.784844848878947E-01 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.784844848878947E-01 IErMin=11 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.583D-04-0.122D-03 0.266D-03-0.608D-03 0.657D-03 Coeff-Com: 0.346D-02-0.285D-01 0.155D+00-0.568D+00 0.144D+01 Coeff: -0.165D-04 0.583D-04-0.122D-03 0.266D-03-0.608D-03 0.657D-03 Coeff: 0.346D-02-0.285D-01 0.155D+00-0.568D+00 0.144D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=2.10D-06 DE=-1.20D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.784844848759576E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.784844848759576E-01 IErMin=12 ErrMin= 4.61D-08 ErrMax= 4.61D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.387D-04 0.813D-04-0.127D-03 0.145D-03-0.128D-03 Coeff-Com: -0.133D-03 0.321D-02-0.199D-01 0.104D+00-0.549D+00 0.146D+01 Coeff: 0.108D-04-0.387D-04 0.813D-04-0.127D-03 0.145D-03-0.128D-03 Coeff: -0.133D-03 0.321D-02-0.199D-01 0.104D+00-0.549D+00 0.146D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=7.51D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.784844848774355E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.784844848759576E-01 IErMin=13 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-05 0.155D-04-0.330D-04 0.553D-04-0.692D-04 0.522D-04 Coeff-Com: -0.906D-04-0.117D-04 0.217D-02-0.134D-01 0.110D+00-0.568D+00 Coeff-Com: 0.147D+01 Coeff: -0.432D-05 0.155D-04-0.330D-04 0.553D-04-0.692D-04 0.522D-04 Coeff: -0.906D-04-0.117D-04 0.217D-02-0.134D-01 0.110D+00-0.568D+00 Coeff: 0.147D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=2.36D-07 DE= 1.48D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.08D-09 MaxDP=2.36D-07 DE= 1.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.784844848774E-01 A.U. after 14 cycles Convg = 0.8078D-08 -V/T = 1.0005 KE=-1.435358675398D+02 PE=-1.104975876273D+03 EE= 5.947639533235D+02 Leave Link 502 at Tue Nov 17 12:48:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 12:48:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 12:48:16 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.0497175862 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 12:48:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.046D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 12:48:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:48:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.950474638942 Leave Link 401 at Tue Nov 17 12:48:17 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 12:48:19 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000664 CU -0.001154 UV -0.000919 TOTAL -230.535074 ITN= 1 MaxIt= 64 E= -230.5323364886 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5360223501 DE=-3.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5368632247 DE=-8.41D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5371353941 DE=-2.72D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5372704225 DE=-1.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5373365675 DE=-6.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5373747328 DE=-3.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5373958891 DE=-2.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5374085920 DE=-1.27D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5374160429 DE=-7.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5374205796 DE=-4.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5374233094 DE=-2.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5374249801 DE=-1.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5374259967 DE=-1.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5374266198 DE=-6.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5374270007 DE=-3.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5374272341 DE=-2.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5374273768 DE=-1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5374274641 DE=-8.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5374275173 DE=-5.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5374275498 DE=-3.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5374275694 DE=-1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5374275813 DE=-1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5374275885 DE=-7.15D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6591016899 ( 1) 0.8844709 ( 14)-0.2089219 ( 11)-0.1719433 ( 17)-0.1277190 ( 20) 0.1179542 ( 47) 0.1171279 ( 13)-0.1144785 ( 52) 0.1029274 ( 5) 0.0967471 ( 22) 0.0940713 ( 7)-0.0924589 ( 101)-0.0649750 ( 31)-0.0598712 ( 2)-0.0594585 ( 67) 0.0573598 ( 6)-0.0544073 ( 64)-0.0523631 ( 58)-0.0432765 ( 125) 0.0385081 ( 28)-0.0380483 ( 29)-0.0378480 ( 80)-0.0377047 ( 36) 0.0377022 ( 59)-0.0373837 ( 3)-0.0360569 ( 69)-0.0358972 ( 41)-0.0346720 ( 73) 0.0339787 ( 123) 0.0318491 ( 60)-0.0283877 ( 40)-0.0262760 ( 21)-0.0230479 ( 9) 0.0225372 ( 162) 0.0218828 ( 158) 0.0217957 ( 78) 0.0212866 ( 86)-0.0195105 ( 38) 0.0194920 ( 57)-0.0187872 ( 26)-0.0181215 ( 65)-0.0180308 ( 30)-0.0178508 ( 19) 0.0166172 ( 4)-0.0165718 ( 88) 0.0165602 ( 142)-0.0158396 ( 132)-0.0155210 ( 32) 0.0155119 ( 55)-0.0151369 ( 91)-0.0143889 ( ( 2) EIGENVALUE -230.5374275928 ( 9) 0.6680984 ( 2)-0.3972817 ( 22)-0.2429913 ( 5) 0.2002503 ( 4) 0.1900288 ( 7)-0.1524813 ( 21)-0.1467863 ( 13) 0.1462345 ( 38) 0.1392195 ( 19) 0.1126381 ( 45)-0.1105782 ( 33)-0.1040812 ( 6) 0.0998162 ( 64)-0.0962610 ( 31) 0.0961138 ( 8) 0.0926357 ( 20) 0.0835142 ( 36)-0.0780723 ( 15) 0.0719753 ( 96) 0.0645647 ( 81) 0.0627559 ( 24)-0.0603208 ( 68)-0.0578838 ( 23)-0.0569869 ( 79) 0.0561909 ( 44) 0.0552396 ( 53) 0.0531264 ( 25) 0.0509540 ( 95) 0.0507740 ( 1)-0.0491622 ( 18) 0.0466659 ( 90) 0.0461496 ( 56) 0.0458708 ( 131) 0.0406174 ( 77)-0.0395717 ( 109) 0.0390150 ( 152)-0.0380692 ( 17) 0.0376623 ( 49)-0.0361569 ( 26)-0.0340802 ( 11)-0.0338119 ( 66)-0.0333749 ( 10) 0.0314036 ( 51) 0.0311189 ( 3) 0.0306961 ( 100) 0.0303667 ( 75)-0.0302889 ( 154)-0.0294058 ( 142) 0.0288861 ( 71)-0.0282482 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.186260D+01 2 -0.755786D-02 0.124063D+01 3 -0.956537D-02 0.428196D-01 0.152794D+01 4 -0.165524D-01 -0.158458D-01 0.176673D+00 0.419276D+00 5 -0.323449D-01 0.952075D-01 -0.209230D+00 0.435718D-01 0.826179D+00 6 -0.109069D-01 0.295570D-01 0.284470D-01 0.375138D-02 -0.184065D-01 6 6 0.123378D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193654D+01 2 0.755796D-02 0.181948D+01 3 0.956530D-02 -0.428194D-01 0.180008D+01 4 0.165524D-01 0.158456D-01 -0.176673D+00 0.166447D+00 5 0.323449D-01 -0.952073D-01 0.209230D+00 -0.435718D-01 0.214751D+00 6 0.109069D-01 -0.295570D-01 -0.284470D-01 -0.375150D-02 0.184065D-01 6 6 0.627045D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189957D+01 2 0.494926D-07 0.153005D+01 3 -0.341967D-07 0.110360D-06 0.166401D+01 4 -0.281940D-07 -0.709207D-07 -0.160881D-07 0.292862D+00 5 0.166863D-09 0.842299D-07 -0.628174D-07 0.149190D-08 0.520465D+00 6 0.582177D-08 -0.184913D-07 0.224391D-08 -0.578147D-07 -0.191819D-07 6 6 0.930410D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 12:53:44 2009, MaxMem= 104857600 cpu: 324.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 12:53:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 12:53:45 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1216741 Derivative Coupling 0.0029830800 0.0014550972 -0.0033934225 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006288012 0.0000364082 -0.0018702813 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0088355743 -0.0875788275 -0.0036450432 0.0493543271 0.0551401836 0.0472539694 -0.0481193902 0.0316121338 -0.0280126134 -0.0703100821 0.0312576869 -0.0325238039 -0.0026204707 -0.0018864020 0.0050346578 0.0403330740 0.0476034550 0.0290504509 -0.0023592305 0.0005937629 0.0005075698 0.0238185073 -0.0779575519 -0.0110478513 -0.0004128132 0.0007730148 -0.0016157031 -0.0021313772 -0.0010489609 0.0002620707 Unscaled Gradient Difference -0.0071735239 -0.0037750186 0.0077970149 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0042609455 -0.0011807616 -0.0039545749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0068244598 0.0380476756 -0.0505569153 -0.0225895968 -0.0050443016 -0.0064977863 -0.0182985477 -0.0520734545 0.0719380834 0.0290400969 0.0087115382 0.0165337899 -0.0009492881 -0.0005507377 0.0023044612 -0.0000405191 -0.0348600408 -0.0457381239 0.0030695287 0.0009431908 -0.0027478997 0.0035221409 0.0476150831 0.0212395807 0.0004998503 -0.0005968977 -0.0004606331 0.0018344534 0.0027637249 -0.0098569968 Gradient of iOther State 0.0151221299 0.0062052262 -0.0078841185 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0100530286 0.0136490658 -0.0105074662 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0517908325 -0.0342914406 0.0557379859 0.0199064936 0.0153994531 0.0008571816 0.1454502865 0.0435621757 -0.0743131960 -0.0210532693 -0.0042350407 -0.0043079609 0.0042742963 0.0019153284 -0.0072860865 -0.0856546535 -0.0104246579 0.0574922809 -0.0089183638 -0.0025201029 0.0049175570 -0.0039257531 -0.0258231175 -0.0228021867 -0.0011106116 -0.0006817823 0.0009870071 -0.0022466939 -0.0027551073 0.0071090022 Gradient of iVec State. 0.0079486060 0.0024302076 -0.0000871036 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0057920831 0.0124683042 -0.0144620411 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0449663727 0.0037562350 0.0051810706 -0.0026831031 0.0103551515 -0.0056406047 0.1271517387 -0.0085112788 -0.0023751126 0.0079868277 0.0044764975 0.0122258290 0.0033250081 0.0013645906 -0.0049816253 -0.0856951726 -0.0452846987 0.0117541570 -0.0058488351 -0.0015769121 0.0021696573 -0.0004036122 0.0217919656 -0.0015626060 -0.0006107613 -0.0012786800 0.0005263740 -0.0004122404 0.0000086176 -0.0027479946 The angle between DerCp and UGrDif has cos=-0.602 and it is: 2.217 rad or :127.00 degrees. The length**2 of DerCp is:0.0381 and GrDif is:0.0204 But the length of DerCp is:0.1953 and GrDif is:0.1427 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1953) and UGrDif(L=0.1427) is 127.00 degs Angle of Force (L=0.1710) and UGrDif(L=0.1427) is 89.95 degs Angle of Force (L=0.1710) and DerCp (L=0.1953) is 116.01 degs Projected Gradient of iVec State. 0.0061984202 0.0014401718 0.0017243302 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0033084188 0.0119067655 -0.0175411052 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0362794241 -0.0301246566 -0.0219927625 0.0158428728 0.0410309790 0.0195732525 0.0891649147 -0.0152263130 0.0163206641 -0.0199572778 0.0275834033 0.0008315694 0.0012796603 -0.0000422628 -0.0008144584 -0.0614537505 -0.0338750057 0.0066286215 -0.0057512576 -0.0007536971 0.0011171791 0.0156642334 -0.0015740081 0.0022867359 -0.0006120931 -0.0011086303 -0.0006731240 -0.0007878797 0.0007432539 -0.0074609024 Projected Ivec Gradient: RMS= 0.01306 MAX= 0.08916 Leave Link 1003 at Tue Nov 17 12:55:06 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.127151739 RMS 0.015613705 Leave Link 716 at Tue Nov 17 12:55:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 12:55:07 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.835442375 ECS= 2.134100258 EG= 0.213859354 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.183401987 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.4678238217 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 Leave Link 301 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.168608757725650 DIIS: error= 5.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.168608757725650 IErMin= 1 ErrMin= 5.76D-03 ErrMax= 5.76D-03 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.26D-03 MaxDP=1.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.164488921707402 Delta-E= -0.004119836018 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.164488921707402 IErMin= 2 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: -0.587D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.570D+00 0.157D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=1.16D-02 DE=-4.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.163252780810936 Delta-E= -0.001236140896 Rises=F Damp=F DIIS: error= 7.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.163252780810936 IErMin= 3 ErrMin= 7.21D-04 ErrMax= 7.21D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.21D-03 Coeff-Com: 0.298D+00-0.974D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.296D+00-0.967D+00 0.167D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=7.34D-04 MaxDP=5.80D-03 DE=-1.24D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.163121365378402 Delta-E= -0.000131415433 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.163121365378402 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.251D+00 0.840D+00-0.160D+01 0.201D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.251D+00 0.839D+00-0.160D+01 0.201D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=2.88D-03 DE=-1.31D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.163099957430049 Delta-E= -0.000021407948 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.163099957430049 IErMin= 5 ErrMin= 6.74D-05 ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00-0.616D+00 0.121D+01-0.191D+01 0.213D+01 Coeff: 0.183D+00-0.616D+00 0.121D+01-0.191D+01 0.213D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=1.63D-03 DE=-2.14D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.163095062759254 Delta-E= -0.000004894671 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.163095062759254 IErMin= 6 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-01 0.101D+00-0.206D+00 0.405D+00-0.815D+00 0.155D+01 Coeff: -0.297D-01 0.101D+00-0.206D+00 0.405D+00-0.815D+00 0.155D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=4.66D-04 DE=-4.89D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.163094678554145 Delta-E= -0.000000384205 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.163094678554145 IErMin= 7 ErrMin= 4.63D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-02-0.128D-01 0.277D-01-0.730D-01 0.220D+00-0.642D+00 Coeff-Com: 0.148D+01 Coeff: 0.371D-02-0.128D-01 0.277D-01-0.730D-01 0.220D+00-0.642D+00 Coeff: 0.148D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=6.37D-05 DE=-3.84D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.163094661990940 Delta-E= -0.000000016563 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.163094661990940 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.509D-02 0.926D-02-0.667D-02-0.275D-01 0.157D+00 Coeff-Com: -0.658D+00 0.153D+01 Coeff: 0.153D-02-0.509D-02 0.926D-02-0.667D-02-0.275D-01 0.157D+00 Coeff: -0.658D+00 0.153D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.63D-05 DE=-1.66D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.163094660542527 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.163094660542527 IErMin= 9 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-03 0.266D-02-0.500D-02 0.536D-02 0.461D-02-0.455D-01 Coeff-Com: 0.242D+00-0.762D+00 0.156D+01 Coeff: -0.793D-03 0.266D-02-0.500D-02 0.536D-02 0.461D-02-0.455D-01 Coeff: 0.242D+00-0.762D+00 0.156D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=5.75D-06 DE=-1.45D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.163094660440123 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.163094660440123 IErMin=10 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.140D-02 0.267D-02-0.339D-02 0.691D-03 0.120D-01 Coeff-Com: -0.852D-01 0.306D+00-0.858D+00 0.163D+01 Coeff: 0.415D-03-0.140D-02 0.267D-02-0.339D-02 0.691D-03 0.120D-01 Coeff: -0.852D-01 0.306D+00-0.858D+00 0.163D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=2.03D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.163094660430943 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.163094660430943 IErMin=11 ErrMin= 3.83D-08 ErrMax= 3.83D-08 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 9.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.422D-03-0.820D-03 0.117D-02-0.951D-03-0.103D-02 Coeff-Com: 0.182D-01-0.768D-01 0.264D+00-0.726D+00 0.152D+01 Coeff: -0.125D-03 0.422D-03-0.820D-03 0.117D-02-0.951D-03-0.103D-02 Coeff: 0.182D-01-0.768D-01 0.264D+00-0.726D+00 0.152D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=5.21D-07 DE=-9.18D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.163094660430232 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.163094660430232 IErMin=12 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 5.95D-15 BMatP= 6.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-04-0.100D-03 0.193D-03-0.263D-03 0.174D-03 0.426D-03 Coeff-Com: -0.543D-02 0.221D-01-0.788D-01 0.240D+00-0.749D+00 0.157D+01 Coeff: 0.297D-04-0.100D-03 0.193D-03-0.263D-03 0.174D-03 0.426D-03 Coeff: -0.543D-02 0.221D-01-0.788D-01 0.240D+00-0.749D+00 0.157D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.53D-07 DE=-7.11D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.163094660430176 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.34D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.163094660430176 IErMin=13 ErrMin= 4.34D-09 ErrMax= 4.34D-09 EMaxC= 1.00D-01 BMatC= 5.31D-16 BMatP= 5.95D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-05 0.352D-05-0.715D-05 0.135D-04-0.425D-04 0.110D-03 Coeff-Com: 0.186D-05-0.922D-03 0.799D-02-0.377D-01 0.207D+00-0.721D+00 Coeff-Com: 0.154D+01 Coeff: -0.106D-05 0.352D-05-0.715D-05 0.135D-04-0.425D-04 0.110D-03 Coeff: 0.186D-05-0.922D-03 0.799D-02-0.377D-01 0.207D+00-0.721D+00 Coeff: 0.154D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=3.01D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.61D-09 MaxDP=3.01D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.163094660430 A.U. after 14 cycles Convg = 0.4610D-08 -V/T = 1.0033 KE=-4.933321036313D+01 PE=-1.669213194724D+02 EE= 9.794980067422D+01 Leave Link 502 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.163094660430 ONIOM: gridpoint 2 method: high system: model energy: -230.537427592755 ONIOM: gridpoint 3 method: low system: real energy: 0.078484484877 ONIOM: extrapolated energy = -230.622037768308 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1952) and UGrDif(L=0.1428) is 126.73 degs Angle of Force (L=0.1709) and UGrDif(L=0.1428) is 89.25 degs Angle of Force (L=0.1709) and DerCp (L=0.1952) is 116.65 degs Conical Intersection: SCoef= 1.70417328 EDif= -0.12167410 (' Scaled Projected Gradient of iVec State. ') -0.0042682064 -0.0035647535 0.0107644216 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028040693 0.0071783092 -0.0175221651 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0237132568 0.0368209194 -0.1138958290 -0.0222761461 0.0324828917 0.0085815043 0.0583588209 -0.1030310290 0.1376077392 0.0290523010 0.0422426913 0.0287287222 -0.0003183902 -0.0009690866 0.0030660010 -0.0615549951 -0.0926765697 -0.0704946968 -0.0005751043 0.0008357306 -0.0035153000 0.0199539261 0.0773934821 0.0422046895 0.0002308291 -0.0021154368 -0.0014482819 0.0023061526 0.0054028513 -0.0240768050 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004268206 0.003564753 -0.010764422 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.002804069 -0.007178309 0.017522165 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.023713257 -0.036820919 0.113895829 32 6 0.022276146 -0.032482892 -0.008581504 33 6 -0.058358821 0.103031029 -0.137607739 34 6 -0.029052301 -0.042242691 -0.028728722 35 1 0.000318390 0.000969087 -0.003066001 36 6 0.061554995 0.092676570 0.070494697 37 1 0.000575104 -0.000835731 0.003515300 38 6 -0.019953926 -0.077393482 -0.042204690 39 1 -0.000230829 0.002115437 0.001448282 40 1 -0.002306153 -0.005402851 0.024076805 ------------------------------------------------------------------- Cartesian Forces: Max 0.137607739 RMS 0.025755372 Leave Link 716 at Tue Nov 17 12:55:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.129258661 RMS 0.013480947 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -1.00441 0.00439 0.00519 0.00525 0.00541 Eigenvalues --- 0.00571 0.00673 0.00883 0.01087 0.01106 Eigenvalues --- 0.01802 0.01861 0.02006 0.02057 0.02126 Eigenvalues --- 0.02142 0.02644 0.02801 0.03103 0.03514 Eigenvalues --- 0.03546 0.03647 0.03702 0.03736 0.03888 Eigenvalues --- 0.04530 0.04746 0.04820 0.04862 0.04913 Eigenvalues --- 0.04967 0.04976 0.04985 0.05187 0.05392 Eigenvalues --- 0.06168 0.06483 0.06831 0.07202 0.07872 Eigenvalues --- 0.08242 0.08248 0.08291 0.08295 0.08449 Eigenvalues --- 0.08459 0.08542 0.08568 0.09405 0.09439 Eigenvalues --- 0.09504 0.09748 0.12130 0.12167 0.12204 Eigenvalues --- 0.12252 0.12308 0.12469 0.12821 0.13652 Eigenvalues --- 0.13971 0.14964 0.15969 0.15995 0.16838 Eigenvalues --- 0.18979 0.20705 0.20913 0.21906 0.21923 Eigenvalues --- 0.21931 0.21958 0.22012 0.23892 0.24159 Eigenvalues --- 0.29726 0.29867 0.29944 0.30340 0.30399 Eigenvalues --- 0.30575 0.30638 0.30665 0.30764 0.31089 Eigenvalues --- 0.31090 0.31093 0.31094 0.31163 0.31163 Eigenvalues --- 0.31311 0.31311 0.31321 0.31322 0.31343 Eigenvalues --- 0.31343 0.31373 0.31374 0.31383 0.31383 Eigenvalues --- 0.31400 0.31401 0.31415 0.31416 0.34766 Eigenvalues --- 0.35290 0.36461 0.36481 0.36483 0.36490 Eigenvalues --- 0.39180 0.41370 0.43658 0.449501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is -1.00D+00 should be greater than 0.000000 Eigenvector: R34 R33 R40 A67 R36 1 0.44583 0.40980 0.34521 0.33418 -0.20853 D96 D106 D100 D97 D115 1 0.20438 0.19492 -0.18166 0.17964 -0.13824 Angle between quadratic step and forces= 48.80 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.02695661 RMS(Int)= 0.00088000 Iteration 2 RMS(Cart)= 0.00127943 RMS(Int)= 0.00023322 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00023322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12544 0.00001 0.00000 0.00001 0.00001 2.12545 R3 2.87782 -0.00044 0.00000 -0.00020 -0.00020 2.87762 R4 2.78628 0.00063 0.00000 0.00215 0.00210 2.78838 R5 2.12064 0.00001 0.00000 0.00001 0.00001 2.12065 R6 2.12123 -0.00001 0.00000 -0.00001 -0.00001 2.12123 R7 2.86983 0.00029 0.00000 0.00010 0.00007 2.86990 R8 2.12102 -0.00001 0.00000 -0.00001 -0.00001 2.12101 R9 2.11954 -0.00001 0.00000 -0.00001 -0.00001 2.11953 R10 2.86496 0.00299 0.00000 0.00034 0.00042 2.86538 R11 2.12534 0.00001 0.00000 0.00001 0.00001 2.12535 R12 2.11989 0.00001 0.00000 0.00001 0.00001 2.11990 R13 2.86596 0.00062 0.00000 0.00028 0.00025 2.86621 R14 2.11928 0.00001 0.00000 0.00001 0.00001 2.11929 R15 2.12004 -0.00001 0.00000 -0.00001 -0.00001 2.12002 R16 2.87129 0.00319 0.00000 0.00047 0.00054 2.87183 R17 2.11926 -0.00001 0.00000 -0.00001 -0.00001 2.11926 R18 2.12006 0.00001 0.00000 0.00001 0.00001 2.12007 R19 2.86576 0.00080 0.00000 0.00024 0.00024 2.86601 R20 2.12535 -0.00001 0.00000 0.00000 0.00000 2.12534 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86493 0.00315 0.00000 0.00040 0.00049 2.86542 R23 2.11956 0.00001 0.00000 0.00001 0.00001 2.11957 R24 2.12103 0.00000 0.00000 -0.00001 -0.00001 2.12102 R25 2.86982 0.00074 0.00000 0.00031 0.00031 2.87013 R26 2.12063 0.00001 0.00000 0.00001 0.00001 2.12064 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87769 -0.00017 0.00000 -0.00008 -0.00005 2.87764 R29 2.12542 0.00000 0.00000 0.00000 0.00000 2.12541 R30 2.12401 -0.00001 0.00000 -0.00001 -0.00001 2.12400 R31 2.78754 0.00198 0.00000 0.00444 0.00438 2.79193 R32 2.67249 0.05924 0.00000 0.02708 0.02721 2.69971 R33 2.70589 0.12926 0.00000 0.08426 0.08384 2.78973 R34 2.65976 0.03441 0.00000 0.04171 0.04205 2.70181 R35 2.03263 -0.00089 0.00000 -0.00099 -0.00099 2.03164 R36 3.16558 -0.03867 0.00000 -0.07590 -0.07592 3.08965 R37 2.03359 0.00070 0.00000 0.00026 0.00026 2.03385 R38 2.65762 0.01126 0.00000 0.01125 0.01142 2.66904 R39 2.03231 -0.00248 0.00000 -0.00139 -0.00139 2.03092 R40 2.69729 0.10994 0.00000 0.06973 0.06943 2.76673 R41 2.03207 -0.00350 0.00000 -0.00129 -0.00129 2.03078 A1 1.86733 -0.00092 0.00000 0.00007 0.00005 1.86739 A2 1.89870 0.00287 0.00000 -0.00007 0.00007 1.89877 A3 1.92171 0.00016 0.00000 -0.00018 -0.00027 1.92144 A4 1.89259 0.00121 0.00000 0.00051 0.00044 1.89303 A5 1.91365 0.00405 0.00000 0.00035 0.00051 1.91416 A6 1.96696 -0.00708 0.00000 -0.00064 -0.00076 1.96621 A7 1.90328 0.00185 0.00000 0.00051 0.00054 1.90382 A8 1.88008 -0.00004 0.00000 -0.00050 -0.00056 1.87952 A9 1.98710 -0.00305 0.00000 -0.00043 -0.00038 1.98672 A10 1.87065 -0.00045 0.00000 0.00008 0.00009 1.87074 A11 1.91422 -0.00102 0.00000 0.00030 0.00016 1.91438 A12 1.90476 0.00286 0.00000 0.00005 0.00016 1.90492 A13 1.91067 -0.00016 0.00000 0.00002 0.00011 1.91078 A14 1.91021 0.00142 0.00000 -0.00024 -0.00010 1.91010 A15 1.95435 -0.00219 0.00000 0.00044 0.00005 1.95439 A16 1.87063 -0.00033 0.00000 -0.00023 -0.00029 1.87034 A17 1.91215 0.00157 0.00000 0.00042 0.00058 1.91273 A18 1.90393 -0.00024 0.00000 -0.00044 -0.00037 1.90356 A19 1.89651 0.00082 0.00000 0.00078 0.00073 1.89724 A20 1.90941 -0.00162 0.00000 -0.00093 -0.00105 1.90835 A21 1.97085 0.00129 0.00000 0.00004 0.00033 1.97118 A22 1.86560 0.00019 0.00000 0.00012 0.00016 1.86576 A23 1.90963 -0.00118 0.00000 0.00029 0.00018 1.90981 A24 1.90886 0.00044 0.00000 -0.00029 -0.00035 1.90851 A25 1.90842 -0.00039 0.00000 -0.00053 -0.00050 1.90792 A26 1.92339 -0.00213 0.00000 0.00001 0.00002 1.92341 A27 1.94833 0.00420 0.00000 0.00099 0.00090 1.94924 A28 1.86665 0.00065 0.00000 -0.00026 -0.00028 1.86637 A29 1.90742 -0.00246 0.00000 -0.00096 -0.00097 1.90645 A30 1.90777 -0.00003 0.00000 0.00069 0.00076 1.90853 A31 1.90816 -0.00253 0.00000 -0.00051 -0.00055 1.90761 A32 1.90657 -0.00014 0.00000 -0.00036 -0.00039 1.90618 A33 1.94901 0.00438 0.00000 0.00166 0.00177 1.95078 A34 1.86666 0.00067 0.00000 -0.00023 -0.00022 1.86644 A35 1.90882 -0.00039 0.00000 -0.00017 -0.00020 1.90863 A36 1.92274 -0.00217 0.00000 -0.00047 -0.00051 1.92223 A37 1.90888 -0.00117 0.00000 -0.00038 -0.00039 1.90848 A38 1.90996 0.00048 0.00000 0.00066 0.00062 1.91058 A39 1.96977 0.00111 0.00000 -0.00085 -0.00076 1.96901 A40 1.86568 0.00017 0.00000 0.00015 0.00016 1.86584 A41 1.89561 0.00086 0.00000 0.00006 0.00004 1.89565 A42 1.91100 -0.00151 0.00000 0.00041 0.00038 1.91138 A43 1.90565 -0.00041 0.00000 0.00088 0.00090 1.90655 A44 1.91009 0.00127 0.00000 -0.00146 -0.00139 1.90870 A45 1.95479 -0.00149 0.00000 0.00114 0.00099 1.95579 A46 1.87065 -0.00023 0.00000 -0.00022 -0.00024 1.87041 A47 1.91144 0.00130 0.00000 0.00089 0.00092 1.91237 A48 1.90930 -0.00039 0.00000 -0.00129 -0.00124 1.90806 A49 1.91434 -0.00070 0.00000 0.00038 0.00026 1.91460 A50 1.90561 0.00291 0.00000 0.00068 0.00070 1.90631 A51 1.98442 -0.00385 0.00000 -0.00275 -0.00258 1.98185 A52 1.87117 -0.00058 0.00000 0.00050 0.00052 1.87169 A53 1.90251 0.00207 0.00000 -0.00003 -0.00006 1.90245 A54 1.88226 0.00033 0.00000 0.00141 0.00134 1.88360 A55 1.89414 0.00194 0.00000 0.00228 0.00221 1.89635 A56 1.89875 0.00282 0.00000 -0.00036 -0.00025 1.89851 A57 1.96289 -0.00843 0.00000 -0.00456 -0.00465 1.95824 A58 1.86800 -0.00108 0.00000 0.00072 0.00071 1.86871 A59 1.91474 0.00437 0.00000 0.00161 0.00171 1.91645 A60 1.92265 0.00073 0.00000 0.00058 0.00053 1.92318 A61 2.09979 -0.00533 0.00000 -0.00227 -0.00205 2.09775 A62 1.94510 0.01290 0.00000 0.03047 0.03084 1.97594 A63 2.05439 -0.00978 0.00000 -0.02872 -0.02912 2.02527 A64 2.10020 0.00721 0.00000 0.00189 0.00180 2.10200 A65 2.09102 -0.00278 0.00000 -0.00020 -0.00012 2.09090 A66 2.09054 -0.00427 0.00000 -0.00184 -0.00183 2.08871 A67 1.75050 -0.02951 0.00000 -0.02353 -0.02543 1.72507 A68 2.07956 -0.00231 0.00000 -0.01677 -0.01685 2.06271 A69 1.96214 -0.00020 0.00000 -0.01597 -0.01617 1.94597 A70 2.08207 -0.01929 0.00000 -0.02000 -0.02009 2.06198 A71 2.09856 0.01013 0.00000 0.01192 0.01190 2.11045 A72 2.10236 0.00932 0.00000 0.00842 0.00839 2.11075 A73 1.95631 0.00254 0.00000 -0.01193 -0.01348 1.94283 A74 2.10159 -0.01109 0.00000 0.00111 0.00153 2.10311 A75 2.10936 0.00416 0.00000 0.02331 0.02404 2.13339 A76 2.10444 -0.00614 0.00000 0.00091 0.00108 2.10552 A77 2.10499 -0.00532 0.00000 0.00383 0.00426 2.10925 A78 2.07161 0.01134 0.00000 -0.00559 -0.00630 2.06531 D1 2.97053 0.00045 0.00000 0.00125 0.00123 2.97176 D2 0.94592 0.00004 0.00000 0.00116 0.00114 0.94706 D3 -1.16885 -0.00160 0.00000 0.00172 0.00157 -1.16727 D4 0.94551 -0.00066 0.00000 0.00093 0.00089 0.94640 D5 -1.07910 -0.00107 0.00000 0.00084 0.00080 -1.07830 D6 3.08932 -0.00271 0.00000 0.00140 0.00124 3.09055 D7 -1.17631 -0.00203 0.00000 0.00055 0.00043 -1.17589 D8 3.08226 -0.00244 0.00000 0.00046 0.00034 3.08260 D9 0.96750 -0.00408 0.00000 0.00102 0.00078 0.96827 D10 0.18998 -0.00100 0.00000 0.00972 0.00975 0.19973 D11 -3.02279 -0.00256 0.00000 -0.00475 -0.00500 -3.02779 D12 2.23997 0.00040 0.00000 0.00990 0.00996 2.24994 D13 -0.97279 -0.00116 0.00000 -0.00456 -0.00479 -0.97758 D14 -1.93338 0.00007 0.00000 0.01037 0.01038 -1.92300 D15 1.13704 -0.00149 0.00000 -0.00410 -0.00438 1.13267 D16 0.42106 -0.00051 0.00000 -0.00355 -0.00358 0.41748 D17 2.46657 -0.00017 0.00000 -0.00395 -0.00392 2.46264 D18 -1.70313 -0.00093 0.00000 -0.00438 -0.00443 -1.70756 D19 2.55887 -0.00102 0.00000 -0.00296 -0.00302 2.55585 D20 -1.67881 -0.00068 0.00000 -0.00337 -0.00336 -1.68217 D21 0.43467 -0.00144 0.00000 -0.00380 -0.00387 0.43081 D22 -1.67989 -0.00049 0.00000 -0.00267 -0.00273 -1.68262 D23 0.36561 -0.00015 0.00000 -0.00307 -0.00307 0.36254 D24 2.47909 -0.00091 0.00000 -0.00350 -0.00358 2.47552 D25 0.88189 -0.00092 0.00000 -0.00052 -0.00056 0.88133 D26 -1.14906 -0.00071 0.00000 -0.00059 -0.00058 -1.14964 D27 3.00391 -0.00100 0.00000 0.00043 0.00041 3.00432 D28 -1.24146 -0.00035 0.00000 -0.00112 -0.00113 -1.24259 D29 3.01078 -0.00014 0.00000 -0.00119 -0.00115 3.00963 D30 0.88056 -0.00043 0.00000 -0.00018 -0.00017 0.88039 D31 2.99900 -0.00071 0.00000 -0.00084 -0.00091 2.99809 D32 0.96805 -0.00051 0.00000 -0.00090 -0.00093 0.96712 D33 -1.16217 -0.00079 0.00000 0.00011 0.00006 -1.16211 D34 1.54320 -0.00162 0.00000 -0.00786 -0.00789 1.53531 D35 -0.50382 -0.00094 0.00000 -0.00723 -0.00727 -0.51110 D36 -2.62724 -0.00226 0.00000 -0.00879 -0.00887 -2.63611 D37 -2.62539 -0.00055 0.00000 -0.00663 -0.00661 -2.63200 D38 1.61076 0.00014 0.00000 -0.00600 -0.00599 1.60478 D39 -0.51265 -0.00118 0.00000 -0.00756 -0.00758 -0.52023 D40 -0.58732 -0.00075 0.00000 -0.00649 -0.00651 -0.59384 D41 -2.63435 -0.00006 0.00000 -0.00586 -0.00589 -2.64024 D42 1.52542 -0.00138 0.00000 -0.00742 -0.00748 1.51793 D43 -2.74668 -0.00038 0.00000 -0.00076 -0.00075 -2.74742 D44 -0.70948 -0.00109 0.00000 -0.00154 -0.00154 -0.71102 D45 1.42174 -0.00103 0.00000 -0.00128 -0.00128 1.42046 D46 -0.63335 0.00019 0.00000 -0.00144 -0.00145 -0.63480 D47 1.40384 -0.00051 0.00000 -0.00221 -0.00224 1.40160 D48 -2.74812 -0.00046 0.00000 -0.00196 -0.00198 -2.75010 D49 1.40409 -0.00045 0.00000 -0.00191 -0.00190 1.40219 D50 -2.84190 -0.00115 0.00000 -0.00268 -0.00269 -2.84459 D51 -0.71068 -0.00110 0.00000 -0.00243 -0.00243 -0.71311 D52 -0.50730 -0.00115 0.00000 -0.00219 -0.00218 -0.50948 D53 1.53107 -0.00134 0.00000 -0.00185 -0.00186 1.52920 D54 -2.61950 -0.00217 0.00000 -0.00143 -0.00145 -2.62094 D55 -2.62169 -0.00056 0.00000 -0.00251 -0.00251 -2.62420 D56 -0.58332 -0.00075 0.00000 -0.00218 -0.00219 -0.58551 D57 1.54930 -0.00158 0.00000 -0.00175 -0.00178 1.54752 D58 1.61460 0.00012 0.00000 -0.00185 -0.00183 1.61276 D59 -2.63022 -0.00007 0.00000 -0.00152 -0.00151 -2.63174 D60 -0.49760 -0.00090 0.00000 -0.00109 -0.00110 -0.49870 D61 -1.16683 -0.00074 0.00000 -0.00522 -0.00522 -1.17206 D62 0.87574 -0.00052 0.00000 -0.00581 -0.00579 0.86995 D63 2.99622 -0.00112 0.00000 -0.00770 -0.00766 2.98856 D64 2.99663 -0.00059 0.00000 -0.00423 -0.00425 2.99237 D65 -1.24399 -0.00037 0.00000 -0.00482 -0.00482 -1.24881 D66 0.87649 -0.00097 0.00000 -0.00670 -0.00669 0.86980 D67 0.96520 -0.00044 0.00000 -0.00466 -0.00467 0.96053 D68 3.00778 -0.00023 0.00000 -0.00525 -0.00524 3.00253 D69 -1.15493 -0.00083 0.00000 -0.00714 -0.00711 -1.16204 D70 0.45020 -0.00134 0.00000 0.00800 0.00797 0.45817 D71 2.49580 -0.00075 0.00000 0.00921 0.00916 2.50496 D72 -1.68481 -0.00080 0.00000 0.00968 0.00966 -1.67515 D73 -1.66659 -0.00073 0.00000 0.00552 0.00553 -1.66106 D74 0.37901 -0.00014 0.00000 0.00674 0.00672 0.38573 D75 2.48158 -0.00019 0.00000 0.00720 0.00722 2.48881 D76 2.57114 -0.00098 0.00000 0.00602 0.00601 2.57715 D77 -1.66644 -0.00039 0.00000 0.00723 0.00720 -1.65925 D78 0.43613 -0.00044 0.00000 0.00770 0.00770 0.44383 D79 3.09150 -0.00259 0.00000 0.00254 0.00244 3.09393 D80 -1.16501 -0.00130 0.00000 0.00444 0.00435 -1.16066 D81 0.96986 -0.00399 0.00000 0.00188 0.00177 0.97163 D82 0.94997 -0.00056 0.00000 0.00397 0.00393 0.95390 D83 2.97665 0.00073 0.00000 0.00587 0.00584 2.98249 D84 -1.17167 -0.00196 0.00000 0.00332 0.00326 -1.16841 D85 -1.07602 -0.00114 0.00000 0.00263 0.00261 -1.07341 D86 0.95066 0.00015 0.00000 0.00453 0.00453 0.95518 D87 3.08552 -0.00254 0.00000 0.00198 0.00194 3.08747 D88 1.14212 -0.00321 0.00000 0.00644 0.00633 1.14845 D89 -1.36989 0.00316 0.00000 0.01683 0.01665 -1.35324 D90 -0.96774 -0.00311 0.00000 0.00546 0.00543 -0.96232 D91 2.80344 0.00326 0.00000 0.01584 0.01575 2.81918 D92 -3.01976 -0.00485 0.00000 0.00326 0.00321 -3.01655 D93 0.75142 0.00151 0.00000 0.01365 0.01353 0.76495 D94 -3.02151 -0.00885 0.00000 -0.00727 -0.00711 -3.02862 D95 0.06259 -0.00562 0.00000 -0.01031 -0.01004 0.05255 D96 -0.54742 -0.00769 0.00000 0.00282 0.00335 -0.54407 D97 2.53668 -0.00447 0.00000 -0.00022 0.00042 2.53710 D98 -2.76067 0.02247 0.00000 0.05805 0.05787 -2.70280 D99 -0.61322 -0.00225 0.00000 0.00940 0.00950 -0.60372 D100 0.99251 0.02718 0.00000 0.05840 0.05818 1.05070 D101 3.13996 0.00246 0.00000 0.00975 0.00982 -3.13341 D102 -0.04050 -0.00348 0.00000 -0.02573 -0.02512 -0.06562 D103 3.07979 0.00498 0.00000 -0.00706 -0.00653 3.07326 D104 -3.12461 -0.00675 0.00000 -0.02274 -0.02225 3.13632 D105 -0.00432 0.00171 0.00000 -0.00408 -0.00366 -0.00798 D106 -1.02745 -0.02351 0.00000 -0.08487 -0.08449 -1.11193 D107 2.60899 -0.01643 0.00000 -0.11605 -0.11549 2.49350 D108 3.02822 -0.00110 0.00000 -0.04024 -0.04033 2.98789 D109 0.38147 0.00599 0.00000 -0.07142 -0.07133 0.31014 D110 3.02054 0.01029 0.00000 -0.00346 -0.00318 3.01736 D111 -0.05122 0.01248 0.00000 0.01035 0.01079 -0.04043 D112 -0.09970 0.00181 0.00000 -0.02221 -0.02182 -0.12152 D113 3.11172 0.00400 0.00000 -0.00840 -0.00784 3.10387 D114 -2.46967 0.03076 0.00000 0.07458 0.07488 -2.39479 D115 0.60208 0.02854 0.00000 0.06064 0.06074 0.66282 D116 0.17459 0.01875 0.00000 0.09874 0.09903 0.27362 D117 -3.03685 0.01652 0.00000 0.08480 0.08489 -2.95196 Item Value Threshold Converged? Maximum Force 0.129259 0.000450 NO RMS Force 0.013481 0.000300 NO Maximum Displacement 0.233853 0.001800 NO RMS Displacement 0.026994 0.001200 NO Predicted change in Energy=-4.070521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 12:55:11 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420686 1.534110 1.738544 2 1 0 -0.517406 0.472183 1.383150 3 1 0 -1.389693 1.801426 2.243130 4 6 0 -0.240373 2.441632 0.529116 5 1 0 -0.321799 3.511498 0.857878 6 1 0 -1.092431 2.245194 -0.174750 7 6 0 1.071674 2.230786 -0.206062 8 1 0 1.451894 1.194378 -0.003437 9 1 0 0.897106 2.309103 -1.311228 10 6 0 2.120849 3.246248 0.202851 11 1 0 2.182486 3.268985 1.325619 12 1 0 1.796898 4.268433 -0.126738 13 6 0 3.491676 2.943969 -0.371548 14 1 0 3.583536 3.420464 -1.382602 15 1 0 3.614924 1.838655 -0.518789 16 6 0 4.603277 3.459246 0.527526 17 1 0 5.536084 3.598635 -0.079202 18 1 0 4.318288 4.468733 0.925469 19 6 0 4.886659 2.507236 1.673617 20 1 0 3.945987 1.949300 1.935834 21 1 0 5.639299 1.742271 1.346847 22 6 0 5.391181 3.215878 2.915590 23 1 0 6.406623 3.645251 2.709287 24 1 0 4.710614 4.075451 3.155873 25 6 0 5.466338 2.284439 4.112897 26 1 0 5.602913 1.227365 3.761803 27 1 0 6.365501 2.548574 4.730763 28 6 0 4.241385 2.352946 5.014925 29 1 0 4.360611 1.599411 5.841343 30 1 0 4.203173 3.367704 5.496707 31 6 0 2.988862 2.091724 4.276189 32 6 0 2.744473 0.803381 3.709258 33 6 0 2.531014 3.247536 3.480060 34 6 0 1.602328 0.582691 2.878023 35 1 0 3.452547 0.009075 3.862700 36 6 0 0.934956 2.897430 3.423797 37 1 0 2.704601 4.235042 3.871276 38 6 0 0.689572 1.646379 2.703927 39 1 0 1.444210 -0.365339 2.397128 40 1 0 0.202325 3.681892 3.476008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123988 0.000000 3 H 1.124740 1.807578 0.000000 4 C 1.522769 2.164452 2.160704 0.000000 5 H 2.166890 3.090568 2.446153 1.122198 0.000000 6 H 2.148854 2.429254 2.476174 1.122504 1.806576 7 C 2.548331 2.853674 3.498746 1.518688 2.171166 8 H 2.580014 2.514425 3.672899 2.168646 3.042515 9 H 3.411495 3.554545 4.256835 2.167553 2.763422 10 C 3.427705 4.006111 4.309774 2.515795 2.542823 11 H 3.155440 3.887779 3.969385 2.681264 2.559109 12 H 3.984153 4.695453 4.675121 2.813863 2.455870 13 C 4.663343 5.026075 5.654176 3.871916 4.046748 14 H 5.416057 5.758426 6.363978 4.385779 4.503296 15 H 4.634053 4.749818 5.716273 4.040422 4.493485 16 C 5.514791 5.989661 6.450377 4.949393 4.936420 17 H 6.561217 6.968351 7.522604 5.922514 5.933002 18 H 5.633025 6.290136 6.436754 5.004760 4.738278 19 C 5.396211 5.781844 6.341538 5.253631 5.366750 20 H 4.390801 4.733836 5.346567 4.443744 4.670808 21 H 6.076197 6.286450 7.086152 5.977319 6.237303 22 C 6.163730 6.692356 6.959391 6.165154 6.079450 23 H 7.211893 7.731053 8.024932 7.098197 6.979776 24 H 5.898938 6.592290 6.574043 5.837936 5.560936 25 C 6.391994 6.822095 7.122815 6.740530 6.753025 26 H 6.361715 6.609584 7.178611 6.787393 6.982282 27 H 7.485642 7.930467 8.178605 7.829614 7.787583 28 C 5.756741 6.274803 6.300481 6.341649 6.280600 29 H 6.300636 6.703818 6.786305 7.078004 7.100420 30 H 6.234254 6.898497 6.657262 6.729017 6.481881 31 C 4.286676 4.825610 4.836254 4.958927 4.965993 32 C 3.799461 4.019990 4.498550 4.659021 4.986611 33 C 3.831610 4.625200 4.358115 4.127728 3.883820 34 C 2.509222 2.596176 3.292506 3.516899 4.044894 35 H 4.673297 4.703527 5.411360 5.537850 5.961679 36 C 2.556655 3.486462 2.828284 3.157266 2.922405 37 H 4.648763 5.543574 5.033547 4.802003 4.331649 38 C 1.475548 2.140090 2.135349 2.495402 2.812372 39 H 2.742166 2.361679 3.570657 3.769134 4.529673 40 H 2.831941 3.898756 2.755116 3.227754 2.675508 6 7 8 9 10 6 H 0.000000 7 C 2.164380 0.000000 8 H 2.758107 1.122393 0.000000 9 H 2.292144 1.121605 1.805746 0.000000 10 C 3.386718 1.516292 2.168000 2.160607 0.000000 11 H 3.744908 2.158195 2.569853 3.086508 1.124688 12 H 3.527609 2.164313 3.095811 2.460003 1.121800 13 C 4.641234 2.528324 2.712431 2.831580 1.516731 14 H 4.970395 3.018117 3.376603 2.908113 2.164132 15 H 4.737386 2.592236 2.315033 2.869812 2.175855 16 C 5.865851 3.810444 3.916984 4.294130 2.512615 17 H 6.765955 4.670981 4.739915 4.970000 3.444933 18 H 5.952351 4.102349 4.449773 4.622910 2.616368 19 C 6.263756 4.261892 4.041498 4.986490 3.218539 20 H 5.470628 3.595640 3.248257 4.468618 2.831330 21 H 6.919854 4.849059 4.433713 5.465809 3.993766 22 C 7.247734 5.419710 5.303316 6.235779 4.249111 23 H 8.155589 6.241927 6.157514 6.950152 4.980892 24 H 6.936730 5.286519 5.375972 6.133337 4.014324 25 C 7.836000 6.161928 5.852195 7.092222 5.235057 26 H 7.833266 6.105975 5.604380 7.003600 5.372782 27 H 8.931788 7.245539 6.956294 8.152689 6.245462 28 C 7.442709 6.109067 5.857260 7.155860 5.333921 29 H 8.145309 6.912803 6.541111 7.978646 6.286588 30 H 7.840208 6.604578 6.522611 7.641904 5.689967 31 C 6.040808 4.877041 4.634944 5.970086 4.321858 32 C 5.646784 4.490598 3.950663 5.557449 4.318726 33 C 5.243250 4.092792 4.185057 5.148470 3.302776 34 C 4.398302 3.536862 2.949509 4.585593 3.810505 35 H 6.477504 5.211467 4.511604 6.212080 5.064307 36 C 4.181536 3.693100 3.861806 4.771584 3.450001 37 H 5.894681 4.827855 5.082156 5.816754 3.843933 38 C 3.438152 2.992586 2.848729 4.074769 3.295984 39 H 4.456903 3.695300 2.862776 4.604765 4.279748 40 H 4.131407 4.052051 4.455971 5.028409 3.818910 11 12 13 14 15 11 H 0.000000 12 H 1.804692 0.000000 13 C 2.167946 2.164812 0.000000 14 H 3.052924 2.342716 1.121479 0.000000 15 H 2.738533 3.059861 1.121869 1.802576 0.000000 16 C 2.556048 2.993094 1.519705 2.165633 2.167471 17 H 3.650864 3.799000 2.166485 2.354367 2.642276 18 H 2.482169 2.739464 2.165744 2.639302 3.081868 19 C 2.830885 3.986190 2.513845 3.445663 2.621250 20 H 2.285578 3.775071 2.553386 3.647974 2.479318 21 H 3.779003 4.828767 3.001541 3.806887 2.754629 22 C 3.581418 4.825194 3.806223 4.667322 4.104484 23 H 4.460879 5.448023 4.298867 4.976335 4.634420 24 H 3.223608 4.393462 3.899841 4.721977 4.439249 25 C 4.418363 5.947732 4.944140 5.919122 5.007891 26 H 4.669317 6.233345 4.948600 5.945794 4.759122 27 H 5.441655 6.886607 5.869309 6.772943 5.968873 28 C 4.323097 6.006771 5.470417 6.519257 5.592757 29 H 5.284266 7.022413 6.415832 7.490358 6.408164 30 H 4.635828 6.182604 5.926399 6.907360 6.234599 31 C 3.277507 5.054167 4.751906 5.843039 4.842295 32 C 3.475164 5.255411 4.668341 5.786207 4.439128 33 C 2.182555 3.819705 3.981195 4.978271 4.376140 34 C 3.156378 4.759322 4.439030 5.489178 4.143226 35 H 4.321672 6.066211 5.152086 6.258429 4.750913 36 C 2.469157 3.902421 4.576421 5.512713 4.883361 37 H 2.772407 4.099896 4.504211 5.388812 5.083702 38 C 2.600265 4.014225 4.358219 5.312450 4.356668 39 H 3.860245 5.288301 4.775898 5.761543 4.251136 40 H 2.952237 3.983273 5.115471 5.925117 5.567922 16 17 18 19 20 16 C 0.000000 17 H 1.121462 0.000000 18 H 1.121892 1.802626 0.000000 19 C 1.516626 2.164551 2.174912 0.000000 20 H 2.166864 3.051080 2.739889 1.124684 0.000000 21 H 2.166249 2.343151 3.058795 1.121792 1.804736 22 C 2.526435 3.022628 2.584827 1.516316 2.157018 23 H 2.836677 2.921589 2.867277 2.162865 3.086942 24 H 2.701747 3.372604 2.298541 2.165034 2.567814 25 C 3.870391 4.393821 4.030987 2.517092 2.676451 26 H 4.054764 4.514499 4.494610 2.551785 2.569194 27 H 4.647790 4.992627 4.728462 3.396295 3.744971 28 C 4.635905 5.401677 4.605010 3.406541 3.119454 29 H 5.635115 6.358575 5.692154 4.297768 3.943011 30 H 4.986103 5.737660 4.703375 3.977886 3.841593 31 C 4.304525 5.265791 4.317971 3.247717 2.532516 32 C 4.542267 5.473479 4.864276 3.411146 2.429362 33 C 3.613385 4.671409 3.348374 3.059468 2.464183 34 C 4.775470 5.771962 5.127400 3.992655 2.871947 35 H 4.934699 5.724042 5.409749 3.617951 2.778627 36 C 4.707505 5.825210 4.489718 4.339508 3.489884 37 H 3.922690 4.901896 3.366953 3.546321 3.242159 38 C 4.831180 5.919948 4.929115 4.406603 3.359459 39 H 5.301185 6.211983 5.813291 4.541542 3.439365 40 H 5.302028 6.410572 4.905661 5.154746 4.403296 21 22 23 24 25 21 H 0.000000 22 C 2.166572 0.000000 23 H 2.462998 1.121626 0.000000 24 H 3.094957 1.122397 1.805812 0.000000 25 C 2.823985 1.518805 2.169346 2.166734 0.000000 26 H 2.469506 2.171425 2.756793 3.045479 1.122196 27 H 3.553643 2.165513 2.300164 2.747778 1.122506 28 C 3.972641 2.544383 3.416763 2.577455 1.522779 29 H 4.675034 3.497866 4.263965 3.669473 2.163197 30 H 4.682502 2.845449 3.563977 2.497580 2.164251 31 C 3.965852 2.980954 4.068134 2.855646 2.490319 32 C 3.852599 3.668121 4.742100 3.857252 3.124901 33 C 4.059293 2.915508 3.971475 2.353975 3.153437 34 C 4.470600 4.614162 5.699912 4.683804 4.399027 35 H 3.757043 3.865088 4.824801 4.314830 3.048809 36 C 5.270575 4.496401 5.568563 3.964229 4.624288 37 H 4.604248 3.028159 3.924670 2.135734 3.389753 38 C 5.133290 4.961175 6.056417 4.719473 5.020937 39 H 4.810809 5.354670 6.388099 5.564684 5.112993 40 H 6.152734 5.239796 6.251601 4.536744 5.483460 26 27 28 29 30 26 H 0.000000 27 H 1.807212 0.000000 28 C 2.165873 2.151949 0.000000 29 H 2.450759 2.480702 1.124721 0.000000 30 H 3.090343 2.435839 1.123970 1.808431 0.000000 31 C 2.800888 3.437592 1.477424 2.138638 2.142974 32 C 2.890192 4.147411 2.519259 2.791299 3.449425 33 C 3.687416 4.093421 2.466064 3.411656 2.622484 34 C 4.147452 5.475871 3.829462 4.174099 4.623657 35 H 2.473558 3.960794 2.728300 2.696066 3.809699 36 C 4.969224 5.596488 3.709532 4.389134 3.898635 37 H 4.178315 4.121296 2.685503 3.683760 2.374872 38 C 5.043372 6.094111 4.295966 4.829297 4.807075 39 H 4.657666 6.177041 4.697459 4.922220 5.581655 40 H 5.939085 6.390896 4.521987 5.217554 4.493186 31 32 33 34 35 31 C 0.000000 32 C 1.428624 0.000000 33 C 1.476262 2.464141 0.000000 34 C 2.480832 1.429738 2.885534 0.000000 35 H 2.173340 1.075098 3.388697 2.173001 0.000000 36 C 2.365220 2.782244 1.634974 2.470076 3.856618 37 H 2.199675 3.435716 1.076267 3.942237 4.291655 38 C 2.820829 2.438022 2.560663 1.412397 3.414316 39 H 3.457453 2.185926 3.925143 1.074719 2.514261 40 H 3.306616 3.847433 2.368854 3.452918 4.919660 36 37 38 39 40 36 C 0.000000 37 H 2.262982 0.000000 38 C 1.464088 3.481985 0.000000 39 H 3.458186 4.992515 2.170395 0.000000 40 H 1.074641 2.592990 2.230881 4.368791 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7372950 0.4763112 0.3361072 Leave Link 202 at Tue Nov 17 12:55:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 12:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 558.871984843 ECS= 6.332790207 EG= 0.715044951 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.919820001 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.3596715096 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 Leave Link 301 at Tue Nov 17 12:55:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 12:55:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:55:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 12:55:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.960545604410754E-01 DIIS: error= 6.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.960545604410754E-01 IErMin= 1 ErrMin= 6.06D-03 ErrMax= 6.06D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.52D-04 MaxDP=1.75D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.909517797070976E-01 Delta-E= -0.005102780734 Rises=F Damp=F DIIS: error= 3.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.909517797070976E-01 IErMin= 2 ErrMin= 3.02D-03 ErrMax= 3.02D-03 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 Coeff-Com: -0.518D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.503D+00 0.150D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=6.57D-04 MaxDP=1.34D-02 DE=-5.10D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.895021282134394E-01 Delta-E= -0.001449651494 Rises=F Damp=F DIIS: error= 8.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.895021282134394E-01 IErMin= 3 ErrMin= 8.54D-04 ErrMax= 8.54D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: 0.289D+00-0.102D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.287D+00-0.101D+01 0.173D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=8.37D-03 DE=-1.45D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.892454994343552E-01 Delta-E= -0.000256628779 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.892454994343552E-01 IErMin= 4 ErrMin= 2.73D-04 ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.152D+00 0.564D+00-0.120D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.151D+00 0.562D+00-0.120D+01 0.179D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=4.70D-03 DE=-2.57D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.891775059093334E-01 Delta-E= -0.000067993525 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.891775059093334E-01 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.319D-01-0.121D+00 0.324D+00-0.114D+01 0.190D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.318D-01-0.121D+00 0.324D+00-0.114D+01 0.190D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=3.41D-03 DE=-6.80D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.891530788445607E-01 Delta-E= -0.000024427065 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.891530788445607E-01 IErMin= 6 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-02-0.222D-01 0.611D-01-0.727D-01-0.330D+00 0.136D+01 Coeff: 0.585D-02-0.222D-01 0.611D-01-0.727D-01-0.330D+00 0.136D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=1.24D-03 DE=-2.44D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.891495798081223E-01 Delta-E= -0.000003499036 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.891495798081223E-01 IErMin= 7 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.526D-02 0.888D-02 0.104D-01-0.483D-01-0.248D+00 Coeff-Com: 0.128D+01 Coeff: 0.131D-02-0.526D-02 0.888D-02 0.104D-01-0.483D-01-0.248D+00 Coeff: 0.128D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=4.05D-04 DE=-3.50D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.891492225122192E-01 Delta-E= -0.000000357296 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.891492225122192E-01 IErMin= 8 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-04 0.803D-04 0.116D-03 0.136D-02 0.634D-02-0.269D-02 Coeff-Com: -0.261D+00 0.126D+01 Coeff: -0.200D-04 0.803D-04 0.116D-03 0.136D-02 0.634D-02-0.269D-02 Coeff: -0.261D+00 0.126D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=6.49D-05 DE=-3.57D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.891491988975304E-01 Delta-E= -0.000000023615 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.891491988975304E-01 IErMin= 9 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.128D-03-0.457D-03 0.756D-03-0.169D-02 0.493D-02 Coeff-Com: 0.392D-01-0.416D+00 0.137D+01 Coeff: -0.310D-04 0.128D-03-0.457D-03 0.756D-03-0.169D-02 0.493D-02 Coeff: 0.392D-01-0.416D+00 0.137D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=1.94D-05 DE=-2.36D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.891491963677709E-01 Delta-E= -0.000000002530 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.891491963677709E-01 IErMin=10 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05-0.173D-04 0.131D-03-0.353D-03 0.727D-03-0.231D-02 Coeff-Com: -0.176D-01 0.174D+00-0.799D+00 0.164D+01 Coeff: 0.279D-05-0.173D-04 0.131D-03-0.353D-03 0.727D-03-0.231D-02 Coeff: -0.176D-01 0.174D+00-0.799D+00 0.164D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=8.74D-06 DE=-2.53D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.891491959914674E-01 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.891491959914674E-01 IErMin=11 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-05 0.270D-04-0.753D-04 0.183D-03-0.358D-03 0.102D-02 Coeff-Com: 0.503D-02-0.521D-01 0.268D+00-0.754D+00 0.153D+01 Coeff: -0.743D-05 0.270D-04-0.753D-04 0.183D-03-0.358D-03 0.102D-02 Coeff: 0.503D-02-0.521D-01 0.268D+00-0.754D+00 0.153D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.26D-06 DE=-3.76D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.891491959680479E-01 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.891491959680479E-01 IErMin=12 ErrMin= 6.53D-08 ErrMax= 6.53D-08 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05-0.992D-05 0.230D-04-0.501D-04 0.809D-04-0.226D-03 Coeff-Com: -0.856D-03 0.103D-01-0.546D-01 0.179D+00-0.587D+00 0.145D+01 Coeff: 0.279D-05-0.992D-05 0.230D-04-0.501D-04 0.809D-04-0.226D-03 Coeff: -0.856D-03 0.103D-01-0.546D-01 0.179D+00-0.587D+00 0.145D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=7.75D-07 DE=-2.34D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.891491959663426E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.891491959663426E-01 IErMin=13 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 2.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-05 0.351D-05-0.733D-05 0.201D-04-0.374D-04 0.681D-04 Coeff-Com: 0.205D-03-0.245D-02 0.131D-01-0.438D-01 0.164D+00-0.626D+00 Coeff-Com: 0.149D+01 Coeff: -0.103D-05 0.351D-05-0.733D-05 0.201D-04-0.374D-04 0.681D-04 Coeff: 0.205D-03-0.245D-02 0.131D-01-0.438D-01 0.164D+00-0.626D+00 Coeff: 0.149D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=2.65D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.97D-09 MaxDP=2.65D-07 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.891491959663E-01 A.U. after 14 cycles Convg = 0.8970D-08 -V/T = 1.0006 KE=-1.434736565429D+02 PE=-1.104244784153D+03 EE= 5.944479183821D+02 Leave Link 502 at Tue Nov 17 12:55:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 12:55:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 12:55:13 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7531115901 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 12:55:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.236D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 12:55:14 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 12:55:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.928780613481 Leave Link 401 at Tue Nov 17 12:55:15 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 12:55:16 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000613 CU -0.001607 UV -0.000863 TOTAL -230.540057 ITN= 1 MaxIt= 64 E= -230.5369731596 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5408520238 DE=-3.88D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5417583935 DE=-9.06D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5420358168 DE=-2.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5421665684 DE=-1.31D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5422293393 DE=-6.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5422625933 DE=-3.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5422821932 DE=-1.96D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5422938234 DE=-1.16D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5423007475 DE=-6.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5423048978 DE=-4.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5423073941 DE=-2.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5423089014 DE=-1.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5423098130 DE=-9.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5423103655 DE=-5.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5423107006 DE=-3.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5423109040 DE=-2.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5423110275 DE=-1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5423111024 DE=-7.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5423111479 DE=-4.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5423111755 DE=-2.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5423111922 DE=-1.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5423112023 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5423112084 DE=-6.08D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6476170968 ( 1) 0.8721931 ( 14)-0.2301234 ( 11)-0.1865083 ( 13)-0.1628235 ( 17)-0.1294230 ( 47) 0.1272216 ( 52) 0.1062776 ( 5) 0.1042718 ( 20) 0.0967164 ( 22) 0.0870662 ( 101)-0.0708672 ( 7)-0.0682347 ( 67) 0.0635420 ( 4)-0.0505900 ( 31)-0.0500698 ( 58)-0.0496983 ( 6)-0.0447422 ( 125) 0.0439164 ( 28)-0.0410777 ( 59)-0.0406459 ( 41)-0.0402832 ( 73) 0.0397269 ( 80)-0.0397001 ( 29)-0.0377971 ( 69)-0.0369205 ( 123) 0.0349271 ( 64)-0.0342559 ( 36) 0.0322063 ( 3)-0.0310322 ( 158) 0.0254839 ( 162) 0.0249684 ( 40)-0.0241173 ( 60)-0.0239134 ( 2)-0.0223342 ( 32) 0.0213785 ( 160) 0.0213183 ( 30)-0.0211210 ( 57)-0.0209148 ( 88) 0.0207532 ( 65)-0.0199444 ( 132)-0.0180131 ( 37)-0.0170675 ( 91)-0.0164861 ( 78) 0.0161335 ( 129)-0.0160509 ( 10)-0.0153283 ( 115) 0.0150481 ( 71) 0.0150152 ( 35) 0.0146789 ( 55)-0.0144433 ( ( 2) EIGENVALUE -230.5423112120 ( 9) 0.6995551 ( 2)-0.3844477 ( 22)-0.2595801 ( 7)-0.1895286 ( 20) 0.1428824 ( 5) 0.1427032 ( 38) 0.1404229 ( 21)-0.1325053 ( 4) 0.1317768 ( 6) 0.1203923 ( 64)-0.1123906 ( 33)-0.1057762 ( 19) 0.1020054 ( 45)-0.1003085 ( 8) 0.0893516 ( 36)-0.0753411 ( 23)-0.0737816 ( 13) 0.0723844 ( 15) 0.0705752 ( 68)-0.0661635 ( 53) 0.0652277 ( 96) 0.0644009 ( 81) 0.0596344 ( 44) 0.0527227 ( 79) 0.0523636 ( 131) 0.0514047 ( 109) 0.0477912 ( 18) 0.0474645 ( 152)-0.0471872 ( 31) 0.0462146 ( 56) 0.0446185 ( 90) 0.0432190 ( 77)-0.0427927 ( 95) 0.0390874 ( 26)-0.0388289 ( 75)-0.0373139 ( 78) 0.0369298 ( 66)-0.0369246 ( 51) 0.0350116 ( 100) 0.0341827 ( 11)-0.0324230 ( 154)-0.0294027 ( 70)-0.0293976 ( 105) 0.0293875 ( 142) 0.0284664 ( 166)-0.0277312 ( 134)-0.0268353 ( 46)-0.0267390 ( 108) 0.0266017 ( 156) 0.0257632 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.186487D+01 2 -0.573388D-02 0.120547D+01 3 -0.142110D-01 0.507503D-01 0.154305D+01 4 -0.186997D-02 -0.101240D+00 0.675880D-01 0.402119D+00 5 -0.339109D-01 0.278207D-01 -0.204244D+00 0.413803D-01 0.858676D+00 6 -0.109235D-01 0.937420D-02 0.441779D-01 0.446072D-02 -0.244252D-01 6 6 0.125809D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193127D+01 2 0.573412D-02 0.180140D+01 3 0.142110D-01 -0.507499D-01 0.177580D+01 4 0.186990D-02 0.101240D+00 -0.675882D-01 0.185102D+00 5 0.339109D-01 -0.278204D-01 0.204244D+00 -0.413802D-01 0.237725D+00 6 0.109235D-01 -0.937428D-02 -0.441779D-01 -0.446095D-02 0.244252D-01 6 6 0.687055D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189807D+01 2 0.119201D-06 0.150344D+01 3 -0.313903D-07 0.202738D-06 0.165943D+01 4 -0.380191D-07 -0.779388D-07 -0.862976D-07 0.293611D+00 5 0.139392D-07 0.180601D-06 -0.682119D-07 0.503191D-07 0.548201D+00 6 0.722658D-08 -0.375269D-07 0.675509D-08 -0.111826D-06 -0.174334D-07 6 6 0.972573D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:00:43 2009, MaxMem= 104857600 cpu: 326.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:00:43 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:00:44 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1053059 Derivative Coupling 0.0037374773 0.0024129458 -0.0041310422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000559202 0.0007455717 -0.0015473889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0079482856 -0.0835003795 -0.0000853646 0.0462874597 0.0521516286 0.0431295975 -0.0478504212 0.0301842496 -0.0293006621 -0.0656107526 0.0271128833 -0.0295525696 -0.0026784018 -0.0019154342 0.0048794040 0.0414532777 0.0461923257 0.0266600171 -0.0024363460 0.0004763191 0.0005537558 0.0219692240 -0.0731921191 -0.0102896574 -0.0003499854 0.0007876992 -0.0015950086 -0.0024138971 -0.0014556902 0.0012789190 Unscaled Gradient Difference -0.0064346371 -0.0034586872 0.0071317107 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0059708495 -0.0017937379 -0.0063310166 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0138826010 0.0078686716 -0.0461881598 -0.0054006362 0.0119964230 0.0080577046 -0.0315908777 -0.0398152720 0.0678704752 0.0081149388 0.0149617748 0.0052252405 -0.0018810787 -0.0011010859 0.0038715691 0.0068270405 -0.0171708971 -0.0416989084 0.0019663957 0.0010669442 -0.0019748646 0.0077905673 0.0242328815 0.0164798996 0.0002654199 -0.0003497685 -0.0007492576 0.0004894171 0.0035627534 -0.0116943927 Gradient of iOther State 0.0147423609 0.0053408084 -0.0087485059 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0085103224 0.0111386047 -0.0072103658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0413021595 -0.0247806930 0.0746652766 0.0211189665 0.0018891389 -0.0003474583 0.1310538496 0.0541271101 -0.0978093803 -0.0193005229 -0.0218671762 -0.0114310410 0.0044924694 0.0024218689 -0.0081581149 -0.0783500181 0.0031269878 0.0723918327 -0.0101961203 -0.0030635393 0.0044612447 -0.0123394436 -0.0252267140 -0.0301619344 -0.0017115455 -0.0007820970 0.0012441831 0.0003024859 -0.0023242992 0.0111042635 Gradient of iVec State. 0.0083077238 0.0018821212 -0.0016167952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0025394729 0.0093448668 -0.0135413824 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0274195585 -0.0169120215 0.0284771168 0.0157183303 0.0138855618 0.0077102462 0.0994629718 0.0143118381 -0.0299389052 -0.0111855841 -0.0069054014 -0.0062058005 0.0026113908 0.0013207830 -0.0042865458 -0.0715229776 -0.0140439093 0.0306929243 -0.0082297246 -0.0019965951 0.0024863801 -0.0045488763 -0.0009938325 -0.0136820348 -0.0014461256 -0.0011318654 0.0004949255 0.0007919030 0.0012384542 -0.0005901292 The angle between DerCp and UGrDif has cos=-0.243 and it is: 1.816 rad or :104.05 degrees. The length**2 of DerCp is:0.0343 and GrDif is:0.0135 But the length of DerCp is:0.1853 and GrDif is:0.1162 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1853) and UGrDif(L=0.1162) is 104.05 degs Angle of Force (L=0.1431) and UGrDif(L=0.1162) is 124.94 degs Angle of Force (L=0.1431) and DerCp (L=0.1853) is 95.13 degs Projected Gradient of iVec State. 0.0040017112 -0.0003566449 0.0031578171 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020960448 0.0080889471 -0.0187578122 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0151268021 -0.0264477245 -0.0074785647 0.0201960850 0.0329998990 0.0220679511 0.0659084918 -0.0110086903 0.0173774764 -0.0171749062 0.0098209218 -0.0076818186 0.0006454283 0.0001048199 -0.0003590106 -0.0584372224 -0.0187426044 0.0032458287 -0.0071565202 -0.0010770685 0.0010535526 0.0056328608 0.0041367514 -0.0027883578 -0.0013052297 -0.0012563118 -0.0003871870 0.0007200588 0.0037377054 -0.0094498753 Projected Ivec Gradient: RMS= 0.01026 MAX= 0.06591 Leave Link 1003 at Tue Nov 17 13:02:04 2009, MaxMem= 104857600 cpu: 80.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.099462972 RMS 0.013064093 Leave Link 716 at Tue Nov 17 13:02:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:02:05 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.493429379 ECS= 2.064982023 EG= 0.217995370 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.776406772 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.0608286067 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 Leave Link 301 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.181145100784505 DIIS: error= 6.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.181145100784505 IErMin= 1 ErrMin= 6.09D-03 ErrMax= 6.09D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-03 MaxDP=1.74D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.176561519633680 Delta-E= -0.004583581151 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.176561519633680 IErMin= 2 ErrMin= 3.04D-03 ErrMax= 3.04D-03 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: -0.543D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.526D+00 0.153D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=1.36D-02 DE=-4.58D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.175162802366643 Delta-E= -0.001398717267 Rises=F Damp=F DIIS: error= 8.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.175162802366643 IErMin= 3 ErrMin= 8.31D-04 ErrMax= 8.31D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 Coeff-Com: 0.333D+00-0.112D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.330D+00-0.111D+01 0.178D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=8.88D-03 DE=-1.40D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.174897676812805 Delta-E= -0.000265125554 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.174897676812805 IErMin= 4 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.361D+00 0.125D+01-0.226D+01 0.237D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.360D+00 0.124D+01-0.225D+01 0.237D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.38D-04 MaxDP=6.05D-03 DE=-2.65D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.174819044445911 Delta-E= -0.000078632367 Rises=F Damp=F DIIS: error= 9.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.174819044445911 IErMin= 5 ErrMin= 9.85D-05 ErrMax= 9.85D-05 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 3.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D+00-0.715D+00 0.136D+01-0.185D+01 0.200D+01 Coeff: 0.204D+00-0.715D+00 0.136D+01-0.185D+01 0.200D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=2.80D-03 DE=-7.86D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.174805468829817 Delta-E= -0.000013575616 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.174805468829817 IErMin= 6 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.193D+00-0.377D+00 0.575D+00-0.930D+00 0.159D+01 Coeff: -0.548D-01 0.193D+00-0.377D+00 0.575D+00-0.930D+00 0.159D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.86D-05 MaxDP=6.50D-04 DE=-1.36D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.174804655780037 Delta-E= -0.000000813050 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.174804655780037 IErMin= 7 ErrMin= 5.49D-06 ErrMax= 5.49D-06 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.484D-01 0.949D-01-0.151D+00 0.277D+00-0.629D+00 Coeff-Com: 0.144D+01 Coeff: 0.138D-01-0.484D-01 0.949D-01-0.151D+00 0.277D+00-0.629D+00 Coeff: 0.144D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=6.41D-05 DE=-8.13D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.174804628138503 Delta-E= -0.000000027642 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.174804628138503 IErMin= 8 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.151D-01-0.297D-01 0.485D-01-0.956D-01 0.235D+00 Coeff-Com: -0.748D+00 0.158D+01 Coeff: -0.429D-02 0.151D-01-0.297D-01 0.485D-01-0.956D-01 0.235D+00 Coeff: -0.748D+00 0.158D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=1.95D-05 DE=-2.76D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.174804625218897 Delta-E= -0.000000002920 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.174804625218897 IErMin= 9 ErrMin= 9.72D-07 ErrMax= 9.72D-07 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.105D-02 0.215D-02-0.438D-02 0.129D-01-0.402D-01 Coeff-Com: 0.175D+00-0.655D+00 0.151D+01 Coeff: 0.303D-03-0.105D-02 0.215D-02-0.438D-02 0.129D-01-0.402D-01 Coeff: 0.175D+00-0.655D+00 0.151D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=9.06D-06 DE=-2.92D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.174804624941459 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.174804624941459 IErMin=10 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 2.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.737D-03 0.140D-02-0.183D-02 0.116D-02 0.191D-02 Coeff-Com: -0.272D-01 0.183D+00-0.699D+00 0.154D+01 Coeff: 0.208D-03-0.737D-03 0.140D-02-0.183D-02 0.116D-02 0.191D-02 Coeff: -0.272D-01 0.183D+00-0.699D+00 0.154D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=2.86D-06 DE=-2.77D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.174804624919275 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.174804624919275 IErMin=11 ErrMin= 6.29D-08 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.441D-03-0.862D-03 0.135D-02-0.200D-02 0.353D-02 Coeff-Com: -0.394D-02-0.311D-01 0.209D+00-0.734D+00 0.156D+01 Coeff: -0.125D-03 0.441D-03-0.862D-03 0.135D-02-0.200D-02 0.353D-02 Coeff: -0.394D-02-0.311D-01 0.209D+00-0.734D+00 0.156D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=8.69D-07 DE=-2.22D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.174804624917513 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.174804624917513 IErMin=12 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-04-0.165D-03 0.323D-03-0.519D-03 0.816D-03-0.156D-02 Coeff-Com: 0.245D-02 0.820D-02-0.701D-01 0.288D+00-0.814D+00 0.159D+01 Coeff: 0.468D-04-0.165D-03 0.323D-03-0.519D-03 0.816D-03-0.156D-02 Coeff: 0.245D-02 0.820D-02-0.701D-01 0.288D+00-0.814D+00 0.159D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.92D-07 DE=-1.76D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.174804624917371 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.48D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.174804624917371 IErMin=13 ErrMin= 7.48D-09 ErrMax= 7.48D-09 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 1.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-04 0.498D-04-0.989D-04 0.170D-03-0.294D-03 0.621D-03 Coeff-Com: -0.115D-02-0.216D-02 0.239D-01-0.111D+00 0.359D+00-0.948D+00 Coeff-Com: 0.168D+01 Coeff: -0.142D-04 0.498D-04-0.989D-04 0.170D-03-0.294D-03 0.621D-03 Coeff: -0.115D-02-0.216D-02 0.239D-01-0.111D+00 0.359D+00-0.948D+00 Coeff: 0.168D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=6.12D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=7.50D-09 MaxDP=6.12D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.174804624917 A.U. after 14 cycles Convg = 0.7500D-08 -V/T = 1.0035 KE=-4.927613546115D+01 PE=-1.662790429781D+02 EE= 9.766915445752D+01 Leave Link 502 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.174804624917 ONIOM: gridpoint 2 method: high system: model energy: -230.542311212011 ONIOM: gridpoint 3 method: low system: real energy: 0.089149195966 ONIOM: extrapolated energy = -230.627966640962 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1851) and UGrDif(L=0.1167) is 103.70 degs Angle of Force (L=0.1417) and UGrDif(L=0.1167) is 124.71 degs Angle of Force (L=0.1417) and DerCp (L=0.1851) is 95.71 degs Conical Intersection: SCoef= 1.80519483 EDif= -0.10530588 (' Scaled Projected Gradient of iVec State. ') -0.0054335961 -0.0047351110 0.0115187393 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0092533943 0.0035327402 -0.0217841531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132705727 -0.0112240791 -0.0984587630 0.0106448173 0.0546016891 0.0365975014 0.0092458847 -0.0821977342 0.1387838738 -0.0028134687 0.0366680066 0.0015971514 -0.0027281213 -0.0018707460 0.0065827335 -0.0461145711 -0.0493613407 -0.0713234472 -0.0036429902 0.0008338075 -0.0024798197 0.0175590665 0.0455222120 0.0310765436 -0.0008310335 -0.0018803919 -0.0017322288 0.0015900455 0.0101109475 -0.0303781311 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:02:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005433596 0.004735111 -0.011518739 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.009253394 -0.003532740 0.021784153 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.013270573 0.011224079 0.098458763 32 6 -0.010644817 -0.054601689 -0.036597501 33 6 -0.009245885 0.082197734 -0.138783874 34 6 0.002813469 -0.036668007 -0.001597151 35 1 0.002728121 0.001870746 -0.006582734 36 6 0.046114571 0.049361341 0.071323447 37 1 0.003642990 -0.000833808 0.002479820 38 6 -0.017559066 -0.045522212 -0.031076544 39 1 0.000831034 0.001880392 0.001732229 40 1 -0.001590046 -0.010110947 0.030378131 ------------------------------------------------------------------- Cartesian Forces: Max 0.138783874 RMS 0.021746866 Leave Link 716 at Tue Nov 17 13:02:08 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084213101 RMS 0.012247843 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00042 0.00519 0.00525 0.00541 0.00570 Eigenvalues --- 0.00671 0.00886 0.01084 0.01107 0.01777 Eigenvalues --- 0.01883 0.02025 0.02066 0.02122 0.02141 Eigenvalues --- 0.02567 0.02822 0.03286 0.03509 0.03536 Eigenvalues --- 0.03652 0.03702 0.03734 0.03886 0.04522 Eigenvalues --- 0.04750 0.04823 0.04862 0.04910 0.04967 Eigenvalues --- 0.04976 0.04983 0.05177 0.05394 0.06168 Eigenvalues --- 0.06469 0.06838 0.07209 0.07698 0.08251 Eigenvalues --- 0.08265 0.08292 0.08305 0.08442 0.08462 Eigenvalues --- 0.08517 0.08565 0.09276 0.09397 0.09480 Eigenvalues --- 0.09608 0.12138 0.12174 0.12206 0.12251 Eigenvalues --- 0.12303 0.12458 0.12810 0.13644 0.14059 Eigenvalues --- 0.14941 0.15966 0.16001 0.16632 0.18778 Eigenvalues --- 0.20539 0.20865 0.21908 0.21924 0.21930 Eigenvalues --- 0.21957 0.21985 0.23783 0.24025 0.29716 Eigenvalues --- 0.29868 0.29941 0.30344 0.30399 0.30574 Eigenvalues --- 0.30638 0.30665 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34750 0.35290 Eigenvalues --- 0.36433 0.36481 0.36483 0.36490 0.38332 Eigenvalues --- 0.41163 0.42850 0.44860 2.856631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 48.88 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02846462 RMS(Int)= 0.00097555 Iteration 2 RMS(Cart)= 0.00153033 RMS(Int)= 0.00026160 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00026160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12545 0.00000 0.00000 0.00001 0.00001 2.12546 R3 2.87762 0.00005 0.00000 -0.00017 -0.00017 2.87745 R4 2.78838 0.00074 0.00000 0.00162 0.00158 2.78996 R5 2.12065 0.00000 0.00000 0.00001 0.00001 2.12065 R6 2.12123 0.00000 0.00000 -0.00001 -0.00001 2.12122 R7 2.86990 0.00061 0.00000 0.00020 0.00016 2.87007 R8 2.12101 0.00000 0.00000 -0.00001 -0.00001 2.12101 R9 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 R10 2.86538 0.00266 0.00000 0.00040 0.00046 2.86584 R11 2.12535 0.00000 0.00000 0.00001 0.00001 2.12536 R12 2.11990 0.00000 0.00000 0.00001 0.00001 2.11990 R13 2.86621 0.00077 0.00000 0.00035 0.00032 2.86652 R14 2.11929 0.00000 0.00000 0.00001 0.00001 2.11929 R15 2.12002 0.00000 0.00000 -0.00001 -0.00001 2.12001 R16 2.87183 0.00265 0.00000 0.00053 0.00058 2.87240 R17 2.11926 0.00000 0.00000 0.00000 0.00000 2.11925 R18 2.12007 0.00000 0.00000 0.00001 0.00001 2.12008 R19 2.86601 0.00037 0.00000 0.00026 0.00026 2.86627 R20 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86542 0.00247 0.00000 0.00042 0.00049 2.86591 R23 2.11957 0.00000 0.00000 0.00001 0.00001 2.11957 R24 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 R25 2.87013 0.00023 0.00000 0.00030 0.00030 2.87042 R26 2.12064 0.00000 0.00000 0.00001 0.00001 2.12065 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87764 -0.00052 0.00000 -0.00018 -0.00015 2.87749 R29 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R30 2.12400 0.00000 0.00000 -0.00001 -0.00001 2.12398 R31 2.79193 -0.00007 0.00000 0.00324 0.00321 2.79513 R32 2.69971 0.07354 0.00000 0.02341 0.02349 2.72319 R33 2.78973 0.08421 0.00000 0.06701 0.06656 2.85629 R34 2.70181 -0.01217 0.00000 0.03162 0.03196 2.73378 R35 2.03164 -0.00052 0.00000 -0.00072 -0.00072 2.03092 R36 3.08965 -0.01978 0.00000 -0.06236 -0.06235 3.02730 R37 2.03385 0.00072 0.00000 0.00027 0.00027 2.03412 R38 2.66904 0.00882 0.00000 0.00838 0.00860 2.67764 R39 2.03092 -0.00256 0.00000 -0.00120 -0.00120 2.02973 R40 2.76673 0.07798 0.00000 0.05508 0.05484 2.82157 R41 2.03078 -0.00483 0.00000 -0.00124 -0.00124 2.02954 A1 1.86739 -0.00085 0.00000 0.00017 0.00016 1.86754 A2 1.89877 0.00189 0.00000 -0.00020 -0.00009 1.89868 A3 1.92144 0.00001 0.00000 -0.00031 -0.00042 1.92102 A4 1.89303 0.00185 0.00000 0.00087 0.00080 1.89382 A5 1.91416 0.00391 0.00000 0.00074 0.00089 1.91505 A6 1.96621 -0.00654 0.00000 -0.00119 -0.00125 1.96496 A7 1.90382 0.00283 0.00000 0.00049 0.00053 1.90435 A8 1.87952 0.00038 0.00000 -0.00030 -0.00037 1.87915 A9 1.98672 -0.00530 0.00000 -0.00074 -0.00070 1.98602 A10 1.87074 -0.00079 0.00000 0.00012 0.00013 1.87087 A11 1.91438 -0.00038 0.00000 0.00017 0.00003 1.91442 A12 1.90492 0.00350 0.00000 0.00030 0.00042 1.90534 A13 1.91078 -0.00078 0.00000 -0.00011 0.00000 1.91078 A14 1.91010 0.00211 0.00000 -0.00008 0.00008 1.91019 A15 1.95439 -0.00225 0.00000 0.00038 -0.00007 1.95433 A16 1.87034 -0.00034 0.00000 -0.00020 -0.00027 1.87007 A17 1.91273 0.00187 0.00000 0.00035 0.00053 1.91327 A18 1.90356 -0.00052 0.00000 -0.00036 -0.00028 1.90328 A19 1.89724 0.00073 0.00000 0.00071 0.00065 1.89789 A20 1.90835 -0.00198 0.00000 -0.00095 -0.00109 1.90726 A21 1.97118 0.00207 0.00000 0.00027 0.00062 1.97180 A22 1.86576 0.00031 0.00000 0.00007 0.00012 1.86589 A23 1.90981 -0.00206 0.00000 0.00013 -0.00001 1.90980 A24 1.90851 0.00083 0.00000 -0.00024 -0.00031 1.90820 A25 1.90792 0.00116 0.00000 -0.00050 -0.00043 1.90749 A26 1.92341 -0.00168 0.00000 0.00006 0.00011 1.92352 A27 1.94924 0.00085 0.00000 0.00083 0.00063 1.94987 A28 1.86637 0.00013 0.00000 -0.00024 -0.00027 1.86610 A29 1.90645 -0.00162 0.00000 -0.00097 -0.00095 1.90550 A30 1.90853 0.00112 0.00000 0.00075 0.00085 1.90938 A31 1.90761 -0.00162 0.00000 -0.00034 -0.00036 1.90726 A32 1.90618 -0.00023 0.00000 -0.00052 -0.00057 1.90561 A33 1.95078 0.00307 0.00000 0.00169 0.00180 1.95259 A34 1.86644 0.00047 0.00000 -0.00025 -0.00023 1.86621 A35 1.90863 0.00051 0.00000 -0.00011 -0.00013 1.90849 A36 1.92223 -0.00231 0.00000 -0.00056 -0.00060 1.92163 A37 1.90848 -0.00116 0.00000 -0.00052 -0.00051 1.90797 A38 1.91058 0.00156 0.00000 0.00082 0.00080 1.91138 A39 1.96901 -0.00069 0.00000 -0.00086 -0.00083 1.96817 A40 1.86584 -0.00011 0.00000 0.00014 0.00014 1.86598 A41 1.89565 0.00090 0.00000 -0.00014 -0.00017 1.89548 A42 1.91138 -0.00048 0.00000 0.00060 0.00061 1.91200 A43 1.90655 -0.00009 0.00000 0.00119 0.00122 1.90777 A44 1.90870 0.00051 0.00000 -0.00174 -0.00172 1.90697 A45 1.95579 -0.00073 0.00000 0.00111 0.00102 1.95681 A46 1.87041 -0.00011 0.00000 -0.00021 -0.00022 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-2.63204 D60 -0.49870 -0.00025 0.00000 0.00047 0.00049 -0.49821 D61 -1.17206 -0.00145 0.00000 -0.00574 -0.00573 -1.17779 D62 0.86995 -0.00134 0.00000 -0.00630 -0.00629 0.86366 D63 2.98856 -0.00291 0.00000 -0.00865 -0.00863 2.97993 D64 2.99237 -0.00016 0.00000 -0.00442 -0.00442 2.98795 D65 -1.24881 -0.00005 0.00000 -0.00499 -0.00498 -1.25379 D66 0.86980 -0.00162 0.00000 -0.00734 -0.00732 0.86248 D67 0.96053 -0.00027 0.00000 -0.00484 -0.00484 0.95569 D68 3.00253 -0.00016 0.00000 -0.00540 -0.00539 2.99714 D69 -1.16204 -0.00173 0.00000 -0.00775 -0.00773 -1.16977 D70 0.45817 -0.00066 0.00000 0.01038 0.01038 0.46855 D71 2.50496 0.00061 0.00000 0.01184 0.01181 2.51678 D72 -1.67515 0.00056 0.00000 0.01261 0.01263 -1.66251 D73 -1.66106 -0.00116 0.00000 0.00738 0.00740 -1.65366 D74 0.38573 0.00010 0.00000 0.00884 0.00883 0.39456 D75 2.48881 0.00006 0.00000 0.00962 0.00965 2.49846 D76 2.57715 -0.00127 0.00000 0.00788 0.00788 2.58502 D77 -1.65925 -0.00001 0.00000 0.00934 0.00931 -1.64993 D78 0.44383 -0.00006 0.00000 0.01012 0.01014 0.45396 D79 3.09393 -0.00229 0.00000 0.00212 0.00204 3.09597 D80 -1.16066 -0.00060 0.00000 0.00433 0.00427 -1.15639 D81 0.97163 -0.00333 0.00000 0.00145 0.00139 0.97301 D82 0.95390 -0.00019 0.00000 0.00402 0.00398 0.95788 D83 2.98249 0.00150 0.00000 0.00623 0.00621 2.98870 D84 -1.16841 -0.00123 0.00000 0.00335 0.00333 -1.16508 D85 -1.07341 -0.00138 0.00000 0.00247 0.00245 -1.07096 D86 0.95518 0.00031 0.00000 0.00468 0.00468 0.95986 D87 3.08747 -0.00242 0.00000 0.00180 0.00180 3.08927 D88 1.14845 -0.00241 0.00000 0.00527 0.00512 1.15357 D89 -1.35324 0.00455 0.00000 0.01980 0.01968 -1.33357 D90 -0.96232 -0.00262 0.00000 0.00422 0.00416 -0.95816 D91 2.81918 0.00434 0.00000 0.01875 0.01872 2.83790 D92 -3.01655 -0.00483 0.00000 0.00172 0.00164 -3.01491 D93 0.76495 0.00213 0.00000 0.01626 0.01620 0.78115 D94 -3.02862 -0.01629 0.00000 -0.01233 -0.01227 -3.04089 D95 0.05255 -0.01180 0.00000 -0.01423 -0.01403 0.03851 D96 -0.54407 -0.02248 0.00000 -0.00875 -0.00821 -0.55228 D97 2.53710 -0.01799 0.00000 -0.01065 -0.00997 2.52713 D98 -2.70280 0.03050 0.00000 0.06263 0.06227 -2.64053 D99 -0.60372 -0.00373 0.00000 0.01085 0.01101 -0.59271 D100 1.05070 0.03846 0.00000 0.06709 0.06658 1.11728 D101 -3.13341 0.00422 0.00000 0.01531 0.01532 -3.11809 D102 -0.06562 -0.01142 0.00000 -0.02401 -0.02339 -0.08901 D103 3.07326 0.00330 0.00000 -0.00644 -0.00591 3.06735 D104 3.13632 -0.01592 0.00000 -0.02218 -0.02169 3.11463 D105 -0.00798 -0.00120 0.00000 -0.00461 -0.00421 -0.01219 D106 -1.11193 -0.03672 0.00000 -0.08891 -0.08831 -1.20025 D107 2.49350 -0.02355 0.00000 -0.12126 -0.12058 2.37292 D108 2.98789 -0.00420 0.00000 -0.04225 -0.04236 2.94553 D109 0.31014 0.00897 0.00000 -0.07460 -0.07463 0.23551 D110 3.01736 0.01548 0.00000 -0.00212 -0.00184 3.01552 D111 -0.04043 0.01549 0.00000 0.01275 0.01316 -0.02727 D112 -0.12152 0.00076 0.00000 -0.01969 -0.01930 -0.14082 D113 3.10387 0.00076 0.00000 -0.00483 -0.00430 3.09958 D114 -2.39479 0.03998 0.00000 0.07572 0.07592 -2.31886 D115 0.66282 0.03991 0.00000 0.06073 0.06075 0.72357 D116 0.27362 0.02225 0.00000 0.10262 0.10290 0.37652 D117 -2.95196 0.02218 0.00000 0.08763 0.08772 -2.86424 Item Value Threshold Converged? Maximum Force 0.084213 0.000450 NO RMS Force 0.012248 0.000300 NO Maximum Displacement 0.237554 0.001800 NO RMS Displacement 0.028736 0.001200 NO Predicted change in Energy=-3.707862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:02:09 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429091 1.531597 1.734401 2 1 0 -0.534407 0.474724 1.366600 3 1 0 -1.395051 1.800247 2.244105 4 6 0 -0.242957 2.451754 0.535561 5 1 0 -0.315995 3.518473 0.876307 6 1 0 -1.097052 2.269484 -0.169641 7 6 0 1.067246 2.238948 -0.202515 8 1 0 1.441197 1.198549 -0.008892 9 1 0 0.892319 2.327285 -1.306863 10 6 0 2.122845 3.245193 0.213486 11 1 0 2.184732 3.260653 1.336367 12 1 0 1.804420 4.271105 -0.109863 13 6 0 3.492191 2.939418 -0.363037 14 1 0 3.583287 3.415853 -1.374191 15 1 0 3.612339 1.833865 -0.511004 16 6 0 4.607299 3.452981 0.533187 17 1 0 5.539040 3.588777 -0.075984 18 1 0 4.325757 4.464167 0.929277 19 6 0 4.891651 2.503934 1.681673 20 1 0 3.949987 1.949758 1.948255 21 1 0 5.641391 1.735640 1.356048 22 6 0 5.400517 3.216721 2.919813 23 1 0 6.418747 3.638956 2.712494 24 1 0 4.724596 4.081875 3.153069 25 6 0 5.466292 2.293906 4.124526 26 1 0 5.605264 1.234175 3.782485 27 1 0 6.359686 2.562545 4.748787 28 6 0 4.231315 2.370188 5.012014 29 1 0 4.339512 1.626016 5.848373 30 1 0 4.185624 3.390596 5.481030 31 6 0 2.990141 2.099603 4.254343 32 6 0 2.752681 0.792516 3.695983 33 6 0 2.517636 3.244530 3.388046 34 6 0 1.603222 0.555066 2.850310 35 1 0 3.463035 0.003114 3.861093 36 6 0 0.957030 2.887453 3.445851 37 1 0 2.692322 4.242710 3.751064 38 6 0 0.685372 1.623803 2.698342 39 1 0 1.444486 -0.392519 2.370158 40 1 0 0.222854 3.655657 3.601716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123988 0.000000 3 H 1.124745 1.807687 0.000000 4 C 1.522680 2.164305 2.161228 0.000000 5 H 2.167209 3.090712 2.446944 1.122200 0.000000 6 H 2.148494 2.428533 2.476925 1.122502 1.806663 7 C 2.547747 2.853051 3.498759 1.518774 2.171267 8 H 2.578365 2.513745 3.671831 2.168715 3.041932 9 H 3.410063 3.551751 4.256666 2.167687 2.764993 10 C 3.429574 4.008262 4.311251 2.516009 2.542038 11 H 3.159136 3.893075 3.971351 2.681284 2.555732 12 H 3.986827 4.697080 4.677919 2.813959 2.456653 13 C 4.664510 5.027907 5.655089 3.872547 4.046425 14 H 5.414143 5.754788 6.362869 4.383695 4.503296 15 H 4.633181 4.750596 5.715393 4.042325 4.493812 16 C 5.522668 6.000145 6.456546 4.952519 4.935671 17 H 6.567197 6.976040 7.527502 5.924382 5.932389 18 H 5.644180 6.303023 6.446153 5.007790 4.737404 19 C 5.409115 5.801644 6.350916 5.261226 5.366329 20 H 4.404193 4.756452 5.355307 4.452919 4.669961 21 H 6.085683 6.303214 7.092556 5.984277 6.236914 22 C 6.182975 6.719698 6.974434 6.174029 6.078279 23 H 7.231218 7.756942 8.040876 7.108220 6.981608 24 H 5.922586 6.622698 6.594098 5.846814 5.559552 25 C 6.406977 6.850107 7.131459 6.745451 6.744281 26 H 6.379385 6.641447 7.189677 6.799022 6.980343 27 H 7.499124 7.957807 8.184771 7.833163 7.776542 28 C 5.758938 6.292371 6.296202 6.329645 6.253052 29 H 6.298671 6.720629 6.775420 7.064477 7.069411 30 H 6.228058 6.907209 6.644609 6.704582 6.440838 31 C 4.285310 4.837533 4.833278 4.940271 4.935063 32 C 3.810212 4.041283 4.508565 4.659956 4.979778 33 C 3.788388 4.590537 4.324775 4.047967 3.796490 34 C 2.515783 2.603326 3.302666 3.516229 4.044980 35 H 4.691239 4.735447 5.426356 5.548818 5.962195 36 C 2.586259 3.516949 2.856308 3.177985 2.936210 37 H 4.600031 5.504105 4.994314 4.707743 4.223590 38 C 1.476384 2.140509 2.136732 2.494979 2.812884 39 H 2.759837 2.382280 3.589858 3.781944 4.541667 40 H 2.902331 3.960747 2.811275 3.326811 2.781551 6 7 8 9 10 6 H 0.000000 7 C 2.164763 0.000000 8 H 2.759611 1.122389 0.000000 9 H 2.292207 1.121600 1.805558 0.000000 10 C 3.386227 1.516535 2.168605 2.160605 0.000000 11 H 3.744407 2.158892 2.571932 3.086774 1.124691 12 H 3.525422 2.163717 3.095597 2.458286 1.121804 13 C 4.641914 2.529186 2.713414 2.832816 1.516900 14 H 4.966959 3.014696 3.371799 2.903588 2.163963 15 H 4.741799 2.595526 2.317240 2.876693 2.176080 16 C 5.868071 3.814068 3.924349 4.295818 2.513543 17 H 6.766611 4.672793 4.744471 4.969753 3.445610 18 H 5.952403 4.104929 4.457028 4.621156 2.617455 19 C 6.272711 4.271588 4.058038 4.995719 3.220454 20 H 5.482729 3.608274 3.269368 4.481925 2.833024 21 H 6.929599 4.858523 4.448950 5.476754 3.995543 22 C 7.256748 5.429752 5.322268 6.243375 4.250664 23 H 8.165133 6.252669 6.175559 6.958241 4.985465 24 H 6.943828 5.294576 5.393725 6.136443 4.013763 25 C 7.843338 6.170730 5.872507 7.100868 5.232572 26 H 7.849344 6.122369 5.631630 7.021980 5.376726 27 H 8.937548 7.254656 6.977644 8.162006 6.243859 28 C 7.433115 6.100809 5.862337 7.146953 5.313864 29 H 8.135525 6.906277 6.549084 7.973225 6.267958 30 H 7.816242 6.584319 6.517376 7.619185 5.658906 31 C 6.025416 4.855978 4.624532 5.948084 4.288718 32 C 5.651985 4.486774 3.951069 5.553821 4.305822 33 C 5.164670 4.000869 4.109008 5.052243 3.199014 34 C 4.398956 3.527388 2.935193 4.574738 3.802582 35 H 6.494432 5.220313 4.526995 6.222389 5.060852 36 C 4.203917 3.707193 3.875830 4.786048 3.454748 37 H 5.798698 4.720881 4.996948 5.700130 3.719381 38 C 3.437915 2.989849 2.842750 4.071778 3.296929 39 H 4.471718 3.699401 2.862060 4.606810 4.283031 40 H 4.229274 4.146352 4.534118 5.129025 3.906219 11 12 13 14 15 11 H 0.000000 12 H 1.804780 0.000000 13 C 2.168089 2.164730 0.000000 14 H 3.054041 2.344003 1.121482 0.000000 15 H 2.736158 3.060984 1.121863 1.802393 0.000000 16 C 2.559476 2.989811 1.520010 2.165195 2.168367 17 H 3.654283 3.796591 2.166485 2.353766 2.642184 18 H 2.489609 2.733902 2.165586 2.637459 3.082509 19 C 2.831832 3.982900 2.515745 3.446987 2.625541 20 H 2.282318 3.771996 2.555597 3.650007 2.485034 21 H 3.778166 4.826989 3.003897 3.809609 2.759092 22 C 3.584759 4.818981 3.807323 4.666953 4.108574 23 H 4.468077 5.445854 4.302671 4.979017 4.639528 24 H 3.228888 4.382917 3.897054 4.716170 4.440281 25 C 4.413282 5.937059 4.944894 5.919490 5.013673 26 H 4.667991 6.230548 4.955631 5.953102 4.771313 27 H 5.437113 6.875762 5.873270 6.776975 5.978653 28 C 4.300210 5.978037 5.455410 6.503613 5.583413 29 H 5.260543 6.994552 6.405044 7.479360 6.404190 30 H 4.604203 6.140319 5.902333 6.881679 6.217439 31 C 3.242114 5.016737 4.719909 5.810743 4.813136 32 C 3.461510 5.242542 4.650990 5.768749 4.418389 33 C 2.078575 3.714553 3.887605 4.883019 4.288466 34 C 3.154421 4.755212 4.424809 5.472766 4.119503 35 H 4.315074 6.060961 5.144512 6.250556 4.742276 36 C 2.469100 3.908409 4.575736 5.514457 4.880309 37 H 2.655719 3.961809 4.389098 5.267423 4.981384 38 C 2.604291 4.018269 4.356732 5.309885 4.348697 39 H 3.868119 5.294284 4.771294 5.753113 4.237625 40 H 3.022714 4.081170 5.188528 6.009132 5.632229 16 17 18 19 20 16 C 0.000000 17 H 1.121459 0.000000 18 H 1.121896 1.802474 0.000000 19 C 1.516762 2.164568 2.174592 0.000000 20 H 2.166600 3.051068 2.738936 1.124682 0.000000 21 H 2.166958 2.344207 3.059066 1.121791 1.804828 22 C 2.526064 3.021988 2.583305 1.516575 2.157118 23 H 2.839949 2.924382 2.870792 2.163998 3.087430 24 H 2.696860 3.366489 2.291391 2.163981 2.568563 25 C 3.870277 4.396165 4.027464 2.518304 2.674654 26 H 4.059184 4.520655 4.495640 2.556353 2.572236 27 H 4.651346 5.000503 4.726700 3.400845 3.745015 28 C 4.623170 5.392850 4.589380 3.397809 3.105242 29 H 5.626786 6.355258 5.679154 4.293831 3.932868 30 H 4.966172 5.722886 4.678745 3.964816 3.822569 31 C 4.277130 5.240826 4.293145 3.224571 2.502359 32 C 4.530007 5.459909 4.859038 3.400234 2.413981 33 C 3.544061 4.609436 3.286695 3.015981 2.408539 34 C 4.774039 5.766911 5.136500 3.997194 2.875095 35 H 4.928071 5.715536 5.407479 3.611775 2.772273 36 C 4.704030 5.821511 4.490823 4.329048 3.475609 37 H 3.826950 4.814325 3.267971 3.484648 3.176392 38 C 4.838936 5.925884 4.944660 4.415998 3.365500 39 H 5.307138 6.212865 5.827971 4.554821 3.455690 40 H 5.355400 6.464657 4.962805 5.177905 4.419903 21 22 23 24 25 21 H 0.000000 22 C 2.167252 0.000000 23 H 2.463095 1.121631 0.000000 24 H 3.094288 1.122394 1.805666 0.000000 25 C 2.829627 1.518963 2.170291 2.165796 0.000000 26 H 2.477976 2.171777 2.754924 3.046495 1.122201 27 H 3.565164 2.166356 2.304049 2.743756 1.122507 28 C 3.969515 2.541841 3.417956 2.574660 1.522702 29 H 4.678449 3.497505 4.267186 3.666632 2.165030 30 H 4.676923 2.840076 3.565574 2.487521 2.164011 31 C 3.944834 2.973018 4.062296 2.854915 2.487153 32 C 3.835287 3.672907 4.744419 3.873382 3.130735 33 C 4.020400 2.920791 3.978770 2.372137 3.184440 34 C 4.464682 4.637746 5.720022 4.719430 4.423855 35 H 3.744614 3.868736 4.824403 4.327716 3.054532 36 C 5.257109 4.486615 5.561737 3.963196 4.598515 37 H 4.551759 3.012964 3.915276 2.124524 3.410604 38 C 5.135795 4.981871 6.077223 4.750182 5.033909 39 H 4.813677 5.383206 6.411962 5.602880 5.144862 40 H 6.171713 5.240787 6.259400 4.544076 5.442549 26 27 28 29 30 26 H 0.000000 27 H 1.807611 0.000000 28 C 2.165641 2.153195 0.000000 29 H 2.454294 2.483400 1.124720 0.000000 30 H 3.090402 2.438933 1.123964 1.808968 0.000000 31 C 2.794725 3.436950 1.479120 2.141499 2.144902 32 C 2.887867 4.153538 2.531274 2.800989 3.462620 33 C 3.705476 4.132562 2.517627 3.462951 2.680317 34 C 4.164910 5.500739 3.856748 4.197928 4.650776 35 H 2.472010 3.966015 2.741882 2.711329 3.823789 36 C 4.944970 5.567037 3.666248 4.336418 3.849536 37 H 4.187780 4.155474 2.732185 3.736179 2.439023 38 C 5.052971 6.106014 4.299289 4.824463 4.807981 39 H 4.685389 6.208821 4.730578 4.955162 5.612781 40 H 5.904794 6.338089 4.439497 5.110165 4.393817 31 32 33 34 35 31 C 0.000000 32 C 1.441052 0.000000 33 C 1.511485 2.482427 0.000000 34 C 2.506082 1.446652 2.891112 0.000000 35 H 2.184844 1.074718 3.409448 2.187519 0.000000 36 C 2.325491 2.770504 1.601979 2.492441 3.843423 37 H 2.221462 3.451162 1.076411 3.949204 4.310485 38 C 2.821256 2.441331 2.541582 1.416949 3.419655 39 H 3.485667 2.207599 3.926305 1.074086 2.540463 40 H 3.241157 3.821844 2.341090 3.476160 4.889491 36 37 38 39 40 36 C 0.000000 37 H 2.222862 0.000000 38 C 1.493110 3.463343 0.000000 39 H 3.486107 4.994931 2.179338 0.000000 40 H 1.073986 2.542678 2.271219 4.404185 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7405397 0.4759188 0.3369489 Leave Link 202 at Tue Nov 17 13:02:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:02:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 559.029677993 ECS= 6.286675024 EG= 0.719971821 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.036324839 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.4761763471 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 Leave Link 301 at Tue Nov 17 13:02:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:02:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:02:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:02:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.114652149433368 DIIS: error= 6.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.114652149433368 IErMin= 1 ErrMin= 6.84D-03 ErrMax= 6.84D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.72D-04 MaxDP=2.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.109344338432720 Delta-E= -0.005307811001 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.109344338432720 IErMin= 2 ErrMin= 3.38D-03 ErrMax= 3.38D-03 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: -0.546D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.527D+00 0.153D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.81D-04 MaxDP=1.62D-02 DE=-5.31D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.107813409282471 Delta-E= -0.001530929150 Rises=F Damp=F DIIS: error= 8.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.107813409282471 IErMin= 3 ErrMin= 8.98D-04 ErrMax= 8.98D-04 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03 Coeff-Com: 0.285D+00-0.979D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D+00-0.970D+00 0.169D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=6.30D-03 DE=-1.53D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.107578167865654 Delta-E= -0.000235241417 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.107578167865654 IErMin= 4 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: -0.148D+00 0.537D+00-0.116D+01 0.178D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D+00 0.536D+00-0.116D+01 0.177D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=4.02D-03 DE=-2.35D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.107513280428179 Delta-E= -0.000064887437 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.107513280428179 IErMin= 5 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.65D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.196D-01-0.782D-01 0.248D+00-0.107D+01 0.189D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D-01-0.781D-01 0.248D+00-0.107D+01 0.188D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=3.27D-03 DE=-6.49D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.107485301473957 Delta-E= -0.000027978954 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.107485301473957 IErMin= 6 ErrMin= 6.03D-05 ErrMax= 6.03D-05 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-02-0.275D-01 0.735D-01-0.864D-01-0.418D+00 0.145D+01 Coeff: 0.763D-02-0.275D-01 0.735D-01-0.864D-01-0.418D+00 0.145D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=1.57D-03 DE=-2.80D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.107479337649806 Delta-E= -0.000005963824 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.107479337649806 IErMin= 7 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 7.01D-08 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.782D-02 0.168D-01 0.981D-03-0.765D-01-0.231D+00 Coeff-Com: 0.130D+01 Coeff: 0.201D-02-0.782D-02 0.168D-01 0.981D-03-0.765D-01-0.231D+00 Coeff: 0.130D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=6.26D-04 DE=-5.96D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.107478499326476 Delta-E= -0.000000838323 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.107478499326476 IErMin= 8 ErrMin= 8.24D-06 ErrMax= 8.24D-06 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 7.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.894D-03-0.312D-02 0.519D-02 0.361D-02 0.169D-02-0.406D-01 Coeff-Com: -0.186D+00 0.122D+01 Coeff: 0.894D-03-0.312D-02 0.519D-02 0.361D-02 0.169D-02-0.406D-01 Coeff: -0.186D+00 0.122D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=7.15D-06 MaxDP=1.34D-04 DE=-8.38D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.107478431873574 Delta-E= -0.000000067453 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.107478431873574 IErMin= 9 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.701D-03-0.160D-02 0.554D-03 0.325D-02 0.961D-02 Coeff-Com: 0.529D-02-0.344D+00 0.133D+01 Coeff: -0.176D-03 0.701D-03-0.160D-02 0.554D-03 0.325D-02 0.961D-02 Coeff: 0.529D-02-0.344D+00 0.133D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.83D-05 DE=-6.75D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.107478424463693 Delta-E= -0.000000007410 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.107478424463693 IErMin=10 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-04-0.248D-03 0.499D-03-0.344D-04-0.107D-02-0.364D-02 Coeff-Com: -0.524D-02 0.130D+00-0.743D+00 0.162D+01 Coeff: 0.652D-04-0.248D-03 0.499D-03-0.344D-04-0.107D-02-0.364D-02 Coeff: -0.524D-02 0.130D+00-0.743D+00 0.162D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.61D-05 DE=-7.41D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.107478423071939 Delta-E= -0.000000001392 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.107478423071939 IErMin=11 ErrMin= 5.84D-07 ErrMax= 5.84D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-04-0.138D-03 0.252D-03-0.366D-03 0.282D-03 0.955D-03 Coeff-Com: 0.618D-04-0.268D-01 0.196D+00-0.675D+00 0.151D+01 Coeff: 0.420D-04-0.138D-03 0.252D-03-0.366D-03 0.282D-03 0.955D-03 Coeff: 0.618D-04-0.268D-01 0.196D+00-0.675D+00 0.151D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=5.62D-06 DE=-1.39D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.107478422926874 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.107478422926874 IErMin=12 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05 0.165D-04-0.243D-04 0.283D-04-0.655D-04-0.103D-03 Coeff-Com: 0.936D-04 0.245D-02-0.188D-01 0.104D+00-0.501D+00 0.141D+01 Coeff: -0.576D-05 0.165D-04-0.243D-04 0.283D-04-0.655D-04-0.103D-03 Coeff: 0.936D-04 0.245D-02-0.188D-01 0.104D+00-0.501D+00 0.141D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=8.72D-08 MaxDP=1.84D-06 DE=-1.45D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.107478422916302 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.107478422916302 IErMin=13 ErrMin= 6.08D-08 ErrMax= 6.08D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-05-0.193D-04 0.376D-04-0.421D-04 0.325D-04 0.485D-05 Coeff-Com: -0.326D-04 0.131D-03 0.852D-03-0.938D-02 0.805D-01-0.515D+00 Coeff-Com: 0.144D+01 Coeff: 0.567D-05-0.193D-04 0.376D-04-0.421D-04 0.325D-04 0.485D-05 Coeff: -0.326D-04 0.131D-03 0.852D-03-0.938D-02 0.805D-01-0.515D+00 Coeff: 0.144D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=7.36D-07 DE=-1.06D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.107478422913346 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.107478422913346 IErMin=14 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.588D-05-0.122D-04 0.138D-04-0.123D-04 0.555D-05 Coeff-Com: 0.329D-05-0.110D-03 0.147D-03 0.170D-02-0.158D-01 0.124D+00 Coeff-Com: -0.584D+00 0.147D+01 Coeff: -0.166D-05 0.588D-05-0.122D-04 0.138D-04-0.123D-04 0.555D-05 Coeff: 0.329D-05-0.110D-03 0.147D-03 0.170D-02-0.158D-01 0.124D+00 Coeff: -0.584D+00 0.147D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=2.55D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=9.12D-09 MaxDP=2.55D-07 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.107478422913 A.U. after 15 cycles Convg = 0.9123D-08 -V/T = 1.0007 KE=-1.434358466491D+02 PE=-1.104605417282D+03 EE= 5.946725660071D+02 Leave Link 502 at Tue Nov 17 13:02:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:02:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:02:11 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0219402123 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:02:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.384D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:02:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:02:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.905082784784 Leave Link 401 at Tue Nov 17 13:02:13 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:02:15 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000730 CU -0.001382 UV -0.000927 TOTAL -230.536312 ITN= 1 MaxIt= 64 E= -230.5332718758 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5373802220 DE=-4.11D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5384115059 DE=-1.03D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5387381530 DE=-3.27D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5389025891 DE=-1.64D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5389764486 DE=-7.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5390184748 DE=-4.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5390419136 DE=-2.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5390558483 DE=-1.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5390639312 DE=-8.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5390688009 DE=-4.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5390716933 DE=-2.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5390734454 DE=-1.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5390745007 DE=-1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5390751432 DE=-6.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5390755340 DE=-3.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5390757733 DE=-2.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5390759202 DE=-1.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5390760107 DE=-9.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5390760667 DE=-5.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5390761015 DE=-3.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5390761233 DE=-2.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5390761369 DE=-1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5390761455 DE=-8.57D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6291818663 ( 1) 0.8559736 ( 14)-0.2451541 ( 11)-0.1965598 ( 13)-0.1912905 ( 47) 0.1347893 ( 17)-0.1256191 ( 5) 0.1220299 ( 52) 0.1033984 ( 22) 0.0913289 ( 4)-0.0834606 ( 101)-0.0761273 ( 20) 0.0749399 ( 67) 0.0688755 ( 58)-0.0550535 ( 125) 0.0482688 ( 28)-0.0443079 ( 73) 0.0442636 ( 41)-0.0440683 ( 31)-0.0435103 ( 6)-0.0434878 ( 7)-0.0433508 ( 59)-0.0413476 ( 80)-0.0403461 ( 69)-0.0386096 ( 29)-0.0373980 ( 123) 0.0359649 ( 36) 0.0302980 ( 158) 0.0288878 ( 32) 0.0287139 ( 162) 0.0273253 ( 3)-0.0272907 ( 88) 0.0266994 ( 37)-0.0261078 ( 160) 0.0260438 ( 57)-0.0230773 ( 30)-0.0220971 ( 40)-0.0217529 ( 65)-0.0211536 ( 132)-0.0200426 ( 64)-0.0196914 ( 60)-0.0190434 ( 9)-0.0183665 ( 91)-0.0181626 ( 2) 0.0177821 ( 10)-0.0170966 ( 129)-0.0170291 ( 95)-0.0164821 ( 115) 0.0163169 ( 71) 0.0159088 ( 35) 0.0148896 ( ( 2) EIGENVALUE -230.5390761509 ( 9) 0.7286032 ( 2)-0.3446771 ( 22)-0.2620966 ( 7)-0.2018826 ( 20) 0.1845314 ( 6) 0.1325268 ( 38) 0.1296244 ( 64)-0.1253556 ( 21)-0.1138104 ( 5) 0.1112637 ( 33)-0.0952725 ( 23)-0.0936714 ( 4) 0.0885208 ( 19) 0.0873686 ( 45)-0.0857694 ( 8) 0.0810801 ( 53) 0.0723797 ( 68)-0.0713465 ( 36)-0.0695446 ( 96) 0.0606852 ( 131) 0.0602952 ( 15) 0.0595833 ( 152)-0.0578949 ( 81) 0.0534612 ( 109) 0.0521572 ( 78) 0.0487489 ( 44) 0.0476464 ( 79) 0.0442823 ( 77)-0.0427749 ( 26)-0.0427013 ( 18) 0.0425186 ( 56) 0.0397936 ( 75)-0.0396216 ( 66)-0.0379556 ( 90) 0.0368275 ( 106)-0.0359994 ( 48) 0.0355426 ( 100) 0.0350892 ( 51) 0.0339924 ( 166)-0.0336584 ( 105) 0.0325425 ( 11)-0.0318448 ( 108) 0.0308540 ( 70)-0.0307126 ( 154)-0.0286534 ( 52) 0.0282485 ( 142) 0.0275781 ( 95) 0.0270478 ( 46)-0.0268848 ( 128)-0.0257134 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187074D+01 2 -0.352653D-02 0.115312D+01 3 -0.182618D-01 0.680211D-01 0.157656D+01 4 0.162327D-01 -0.175933D+00 -0.497000D-01 0.373845D+00 5 -0.357896D-01 -0.436743D-01 -0.224021D+00 0.357747D-01 0.900842D+00 6 -0.101691D-01 -0.129616D-01 0.559158D-01 0.380924D-02 -0.310061D-01 6 6 0.124894D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192596D+01 2 0.352682D-02 0.178038D+01 3 0.182617D-01 -0.680206D-01 0.174918D+01 4 -0.162328D-01 0.175933D+00 0.496997D-01 0.206618D+00 5 0.357896D-01 0.436748D-01 0.224021D+00 -0.357746D-01 0.262793D+00 6 0.101692D-01 0.129615D-01 -0.559158D-01 -0.380950D-02 0.310061D-01 6 6 0.750786D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.189835D+01 2 0.142866D-06 0.146675D+01 3 -0.196352D-07 0.250631D-06 0.166287D+01 4 -0.413616D-07 -0.658847D-07 -0.144606D-06 0.290232D+00 5 0.229763D-07 0.277694D-06 -0.332649D-07 0.693219D-07 0.581817D+00 6 0.116454D-07 -0.413126D-07 0.169016D-07 -0.125953D-06 -0.122851D-07 6 6 0.999865D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:07:42 2009, MaxMem= 104857600 cpu: 327.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:07:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:07:43 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0901057 Derivative Coupling 0.0042875540 0.0032651053 -0.0046495741 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008457662 0.0015747700 -0.0012128554 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053888416 -0.0778443693 0.0032073877 0.0417377358 0.0476699540 0.0379731707 -0.0453795278 0.0287192523 -0.0309874452 -0.0587268317 0.0225028657 -0.0256125288 -0.0026965547 -0.0019663821 0.0046183215 0.0416578988 0.0429560895 0.0242708490 -0.0025667443 0.0003539737 0.0006769806 0.0199572403 -0.0660238877 -0.0092382400 -0.0003105893 0.0007739495 -0.0015026991 -0.0025032566 -0.0019813209 0.0024566331 Unscaled Gradient Difference -0.0054788545 -0.0027436202 0.0063158799 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0080631202 -0.0023870889 -0.0090861387 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0240654547 -0.0220148460 -0.0401506554 0.0102657367 0.0285098534 0.0212961692 -0.0453635949 -0.0283143728 0.0652003627 -0.0097005149 0.0190804732 -0.0047689136 -0.0030404533 -0.0017935130 0.0056974985 0.0109392989 0.0000317432 -0.0414288525 0.0009159482 0.0011385354 -0.0011929181 0.0107648400 0.0041818914 0.0124578482 0.0000547214 -0.0001260301 -0.0009993571 -0.0014857027 0.0044369743 -0.0133409229 Gradient of iOther State 0.0142089426 0.0044124281 -0.0092207068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0077497438 0.0093035364 -0.0045559024 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0375605165 -0.0092258379 0.0874352936 0.0194397022 -0.0086865826 -0.0030364545 0.1190649556 0.0540414383 -0.1166000909 -0.0151516273 -0.0357931584 -0.0159531316 0.0048062441 0.0028561116 -0.0091846119 -0.0681522755 0.0091508580 0.0852379479 -0.0113306719 -0.0037093873 0.0044522836 -0.0187748396 -0.0190425788 -0.0343429253 -0.0021661076 -0.0008901785 0.0015741088 0.0033659376 -0.0024166488 0.0141941895 Gradient of iVec State. 0.0087300881 0.0016688079 -0.0029048270 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003133764 0.0069164474 -0.0136420411 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0134950618 -0.0312406839 0.0472846382 0.0297054389 0.0198232709 0.0182597147 0.0737013607 0.0257270654 -0.0513997282 -0.0248521422 -0.0167126852 -0.0207220452 0.0017657908 0.0010625986 -0.0034871134 -0.0572129765 0.0091826013 0.0438090954 -0.0104147236 -0.0025708519 0.0032593655 -0.0080099996 -0.0148606874 -0.0218850772 -0.0021113861 -0.0010162086 0.0005747518 0.0018802349 0.0020203255 0.0008532665 The angle between DerCp and UGrDif has cos= 0.190 and it is: 1.380 rad or : 79.05 degrees. The length**2 of DerCp is:0.0291 and GrDif is:0.0142 But the length of DerCp is:0.1707 and GrDif is:0.1193 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1707) and UGrDif(L=0.1193) is 79.05 degs Angle of Force (L=0.1469) and UGrDif(L=0.1193) is 126.99 degs Angle of Force (L=0.1469) and DerCp (L=0.1707) is 75.76 degs Projected Gradient of iVec State. 0.0028138157 -0.0016535318 0.0038210368 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0072624209 0.0044331274 -0.0207759747 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0046996268 -0.0244283398 0.0130046030 0.0247793233 0.0280964679 0.0236788129 0.0507349766 -0.0069586728 0.0125604804 -0.0139925800 -0.0081515762 -0.0164315652 0.0001155143 0.0002100000 -0.0002548060 -0.0615556408 -0.0046100913 0.0016944846 -0.0088305173 -0.0017419194 0.0020537413 -0.0055160267 0.0098421726 -0.0085969577 -0.0019661554 -0.0013695520 0.0002306161 0.0014552424 0.0063319155 -0.0109844716 Projected Ivec Gradient: RMS= 0.00951 MAX= 0.06156 Leave Link 1003 at Tue Nov 17 13:09:04 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.073701361 RMS 0.013411241 Leave Link 716 at Tue Nov 17 13:09:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:09:05 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.318240901 ECS= 2.019140688 EG= 0.221443003 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.558824592 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.8432464266 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 Leave Link 301 at Tue Nov 17 13:09:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.199141838207936 DIIS: error= 6.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.199141838207936 IErMin= 1 ErrMin= 6.87D-03 ErrMax= 6.87D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.40D-03 MaxDP=2.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.194544972774310 Delta-E= -0.004596865434 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.194544972774310 IErMin= 2 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: -0.574D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D+00 0.155D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.97D-03 MaxDP=1.66D-02 DE=-4.60D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.193100275232354 Delta-E= -0.001444697542 Rises=F Damp=F DIIS: error= 8.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.193100275232354 IErMin= 3 ErrMin= 8.63D-04 ErrMax= 8.63D-04 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 Coeff-Com: 0.325D+00-0.107D+01 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.322D+00-0.106D+01 0.174D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=6.77D-03 DE=-1.44D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.192858856875361 Delta-E= -0.000241418357 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.192858856875361 IErMin= 4 ErrMin= 2.57D-04 ErrMax= 2.57D-04 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: -0.358D+00 0.121D+01-0.223D+01 0.238D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.357D+00 0.120D+01-0.222D+01 0.237D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=5.28D-03 DE=-2.41D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.192780292234730 Delta-E= -0.000078564641 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.192780292234730 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 3.48D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.229D+00-0.784D+00 0.151D+01-0.210D+01 0.214D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.229D+00-0.783D+00 0.151D+01-0.210D+01 0.214D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.36D-04 MaxDP=3.17D-03 DE=-7.86D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.192761479033436 Delta-E= -0.000018813201 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.192761479033436 IErMin= 6 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.191D+00-0.379D+00 0.601D+00-0.957D+00 0.160D+01 Coeff: -0.555D-01 0.191D+00-0.379D+00 0.601D+00-0.957D+00 0.160D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=8.79D-04 DE=-1.88D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.192760046153410 Delta-E= -0.000001432880 Rises=F Damp=F DIIS: error= 8.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.192760046153410 IErMin= 7 ErrMin= 8.28D-06 ErrMax= 8.28D-06 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.601D-01 0.119D+00-0.193D+00 0.326D+00-0.710D+00 Coeff-Com: 0.150D+01 Coeff: 0.175D-01-0.601D-01 0.119D+00-0.193D+00 0.326D+00-0.710D+00 Coeff: 0.150D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.35D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.192759973658596 Delta-E= -0.000000072495 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.192759973658596 IErMin= 8 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.208D-01-0.422D-01 0.720D-01-0.129D+00 0.299D+00 Coeff-Com: -0.875D+00 0.166D+01 Coeff: -0.604D-02 0.208D-01-0.422D-01 0.720D-01-0.129D+00 0.299D+00 Coeff: -0.875D+00 0.166D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=3.71D-05 DE=-7.25D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.192759965154906 Delta-E= -0.000000008504 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.192759965154906 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 6.84D-11 BMatP= 7.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-03-0.308D-02 0.628D-02-0.114D-01 0.220D-01-0.521D-01 Coeff-Com: 0.200D+00-0.669D+00 0.151D+01 Coeff: 0.901D-03-0.308D-02 0.628D-02-0.114D-01 0.220D-01-0.521D-01 Coeff: 0.200D+00-0.669D+00 0.151D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.61D-05 DE=-8.50D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.192759964387037 Delta-E= -0.000000000768 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.192759964387037 IErMin=10 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 5.98D-12 BMatP= 6.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.105D-02 0.205D-02-0.272D-02 0.297D-02-0.438D-02 Coeff-Com: -0.831D-02 0.128D+00-0.623D+00 0.151D+01 Coeff: 0.303D-03-0.105D-02 0.205D-02-0.272D-02 0.297D-02-0.438D-02 Coeff: -0.831D-02 0.128D+00-0.623D+00 0.151D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=5.46D-06 DE=-7.68D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.192759964324623 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.192759964324623 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 4.58D-13 BMatP= 5.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03 0.807D-03-0.162D-02 0.255D-02-0.402D-02 0.844D-02 Coeff-Com: -0.170D-01 0.696D-03 0.171D+00-0.718D+00 0.156D+01 Coeff: -0.232D-03 0.807D-03-0.162D-02 0.255D-02-0.402D-02 0.844D-02 Coeff: -0.170D-01 0.696D-03 0.171D+00-0.718D+00 0.156D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.41D-06 DE=-6.24D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.192759964320061 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.192759964320061 IErMin=12 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 4.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-04-0.266D-03 0.533D-03-0.828D-03 0.130D-02-0.275D-02 Coeff-Com: 0.502D-02 0.285D-02-0.724D-01 0.303D+00-0.819D+00 0.158D+01 Coeff: 0.767D-04-0.266D-03 0.533D-03-0.828D-03 0.130D-02-0.275D-02 Coeff: 0.502D-02 0.285D-02-0.724D-01 0.303D+00-0.819D+00 0.158D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=3.15D-07 DE=-4.56D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.192759964319905 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.192759964319905 IErMin=13 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 2.98D-15 BMatP= 3.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.607D-04-0.123D-03 0.203D-03-0.363D-03 0.840D-03 Coeff-Com: -0.174D-02 0.695D-03 0.162D-01-0.799D-01 0.265D+00-0.784D+00 Coeff-Com: 0.158D+01 Coeff: -0.175D-04 0.607D-04-0.123D-03 0.203D-03-0.363D-03 0.840D-03 Coeff: -0.174D-02 0.695D-03 0.162D-01-0.799D-01 0.265D+00-0.784D+00 Coeff: 0.158D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.06D-07 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.192759964319677 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.58D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.192759964319677 IErMin=14 ErrMin= 2.58D-09 ErrMax= 2.58D-09 EMaxC= 1.00D-01 BMatC= 2.41D-16 BMatP= 2.98D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-05-0.767D-05 0.157D-04-0.260D-04 0.534D-04-0.133D-03 Coeff-Com: 0.236D-03 0.638D-04-0.389D-02 0.178D-01-0.667D-01 0.245D+00 Coeff-Com: -0.750D+00 0.156D+01 Coeff: 0.221D-05-0.767D-05 0.157D-04-0.260D-04 0.534D-04-0.133D-03 Coeff: 0.236D-03 0.638D-04-0.389D-02 0.178D-01-0.667D-01 0.245D+00 Coeff: -0.750D+00 0.156D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=2.90D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.38D-09 MaxDP=2.90D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.192759964320 A.U. after 15 cycles Convg = 0.3376D-08 -V/T = 1.0039 KE=-4.923369624047D+01 PE=-1.659554345511D+02 EE= 9.753864432936D+01 Leave Link 502 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.192759964320 ONIOM: gridpoint 2 method: high system: model energy: -230.539076150876 ONIOM: gridpoint 3 method: low system: real energy: 0.107478422913 ONIOM: extrapolated energy = -230.624357692282 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1703) and UGrDif(L=0.1204) is 78.88 degs Angle of Force (L=0.1448) and UGrDif(L=0.1204) is 127.37 degs Angle of Force (L=0.1448) and DerCp (L=0.1703) is 75.96 degs Conical Intersection: SCoef= 1.49689583 EDif= -0.09010572 (' Scaled Projected Gradient of iVec State. ') -0.0038410329 -0.0041370360 0.0095427874 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0139241271 0.0006472336 -0.0248125910 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0457783872 -0.0572065359 -0.0560831900 0.0402019973 0.0706424570 0.0554695333 -0.0168347492 -0.0488945804 0.1092746643 -0.0286468227 0.0202833590 -0.0236221649 -0.0044118407 -0.0024621843 0.0082271745 -0.0451328407 -0.0043831485 -0.0597393373 -0.0074807775 -0.0000493401 0.0002847009 0.0090917181 0.0141993020 0.0135082958 -0.0018861761 -0.0015535085 -0.0012600459 -0.0007619898 0.0129139820 -0.0307898272 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003841033 0.004137036 -0.009542787 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.013924127 -0.000647234 0.024812591 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.045778387 0.057206536 0.056083190 32 6 -0.040201997 -0.070642457 -0.055469533 33 6 0.016834749 0.048894580 -0.109274664 34 6 0.028646823 -0.020283359 0.023622165 35 1 0.004411841 0.002462184 -0.008227174 36 6 0.045132841 0.004383148 0.059739337 37 1 0.007480777 0.000049340 -0.000284701 38 6 -0.009091718 -0.014199302 -0.013508296 39 1 0.001886176 0.001553509 0.001260046 40 1 0.000761990 -0.012913982 0.030789827 ------------------------------------------------------------------- Cartesian Forces: Max 0.109274664 RMS 0.018907430 Leave Link 716 at Tue Nov 17 13:09:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078459212 RMS 0.012110381 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.00519 0.00525 0.00541 0.00560 0.00668 Eigenvalues --- 0.00773 0.00896 0.01082 0.01109 0.01778 Eigenvalues --- 0.01896 0.02045 0.02105 0.02136 0.02284 Eigenvalues --- 0.02643 0.02886 0.03457 0.03504 0.03654 Eigenvalues --- 0.03702 0.03722 0.03859 0.03918 0.04520 Eigenvalues --- 0.04754 0.04828 0.04864 0.04908 0.04968 Eigenvalues --- 0.04976 0.04982 0.05171 0.05398 0.06173 Eigenvalues --- 0.06471 0.06846 0.07208 0.07482 0.08257 Eigenvalues --- 0.08281 0.08292 0.08314 0.08434 0.08467 Eigenvalues --- 0.08487 0.08558 0.09052 0.09388 0.09446 Eigenvalues --- 0.09549 0.12144 0.12182 0.12207 0.12250 Eigenvalues --- 0.12299 0.12445 0.12796 0.13648 0.14157 Eigenvalues --- 0.14887 0.15964 0.16001 0.16091 0.18127 Eigenvalues --- 0.20017 0.20829 0.21908 0.21922 0.21930 Eigenvalues --- 0.21954 0.21987 0.23234 0.23939 0.29704 Eigenvalues --- 0.29870 0.29938 0.30347 0.30399 0.30574 Eigenvalues --- 0.30638 0.30666 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34715 0.35292 Eigenvalues --- 0.36474 0.36482 0.36487 0.36490 0.40099 Eigenvalues --- 0.41339 0.43766 0.45642 1.967971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 52.04 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.03308123 RMS(Int)= 0.00105436 Iteration 2 RMS(Cart)= 0.00180458 RMS(Int)= 0.00027693 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00027692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 R3 2.87745 0.00054 0.00000 -0.00019 -0.00019 2.87726 R4 2.78996 0.00154 0.00000 0.00113 0.00113 2.79109 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R7 2.87007 0.00069 0.00000 0.00054 0.00049 2.87056 R8 2.12101 0.00000 0.00000 0.00000 0.00000 2.12100 R9 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11951 R10 2.86584 0.00207 0.00000 0.00043 0.00045 2.86629 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11990 0.00000 0.00000 0.00000 0.00000 2.11991 R13 2.86652 0.00067 0.00000 0.00067 0.00062 2.86714 R14 2.11929 0.00000 0.00000 0.00000 0.00000 2.11930 R15 2.12001 0.00001 0.00000 -0.00001 -0.00001 2.12001 R16 2.87240 0.00184 0.00000 0.00061 0.00063 2.87303 R17 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 R18 2.12008 -0.00001 0.00000 0.00000 0.00000 2.12008 R19 2.86627 -0.00017 0.00000 0.00040 0.00038 2.86665 R20 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86591 0.00163 0.00000 0.00034 0.00038 2.86629 R23 2.11957 0.00000 0.00000 0.00001 0.00001 2.11958 R24 2.12102 0.00000 0.00000 0.00000 0.00000 2.12101 R25 2.87042 -0.00036 0.00000 0.00036 0.00036 2.87078 R26 2.12065 0.00000 0.00000 0.00001 0.00001 2.12066 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87749 -0.00066 0.00000 -0.00049 -0.00044 2.87704 R29 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R30 2.12398 0.00001 0.00000 -0.00001 -0.00001 2.12398 R31 2.79513 -0.00078 0.00000 0.00188 0.00188 2.79701 R32 2.72319 0.07626 0.00000 0.01824 0.01821 2.74141 R33 2.85629 0.02555 0.00000 0.03985 0.03937 2.89567 R34 2.73378 -0.05535 0.00000 0.01384 0.01415 2.74792 R35 2.03092 -0.00016 0.00000 -0.00034 -0.00034 2.03058 R36 3.02730 -0.01567 0.00000 -0.05493 -0.05486 2.97245 R37 2.03412 0.00117 0.00000 0.00049 0.00049 2.03461 R38 2.67764 -0.00066 0.00000 0.00179 0.00206 2.67971 R39 2.02973 -0.00221 0.00000 -0.00090 -0.00090 2.02883 R40 2.82157 0.03795 0.00000 0.03370 0.03359 2.85516 R41 2.02954 -0.00528 0.00000 -0.00118 -0.00118 2.02836 A1 1.86754 -0.00069 0.00000 0.00057 0.00057 1.86811 A2 1.89868 0.00093 0.00000 -0.00072 -0.00064 1.89804 A3 1.92102 -0.00039 0.00000 -0.00033 -0.00047 1.92055 A4 1.89382 0.00209 0.00000 0.00216 0.00207 1.89589 A5 1.91505 0.00362 0.00000 0.00157 0.00171 1.91676 A6 1.96496 -0.00533 0.00000 -0.00305 -0.00305 1.96191 A7 1.90435 0.00360 0.00000 0.00007 0.00013 1.90448 A8 1.87915 0.00066 0.00000 0.00071 0.00065 1.87981 A9 1.98602 -0.00697 0.00000 -0.00191 -0.00190 1.98412 A10 1.87087 -0.00104 0.00000 0.00028 0.00028 1.87114 A11 1.91442 0.00004 0.00000 0.00002 -0.00012 1.91430 A12 1.90534 0.00402 0.00000 0.00097 0.00110 1.90644 A13 1.91078 -0.00111 0.00000 -0.00072 -0.00061 1.91017 A14 1.91019 0.00297 0.00000 -0.00005 0.00014 1.91033 A15 1.95433 -0.00311 0.00000 0.00129 0.00077 1.95510 A16 1.87007 -0.00048 0.00000 0.00010 0.00002 1.87009 A17 1.91327 0.00238 0.00000 -0.00044 -0.00023 1.91303 A18 1.90328 -0.00053 0.00000 -0.00022 -0.00012 1.90316 A19 1.89789 0.00040 0.00000 0.00070 0.00061 1.89850 A20 1.90726 -0.00239 0.00000 -0.00065 -0.00081 1.90645 A21 1.97180 0.00332 0.00000 0.00005 0.00047 1.97227 A22 1.86589 0.00050 0.00000 -0.00023 -0.00017 1.86572 A23 1.90980 -0.00300 0.00000 0.00009 -0.00007 1.90973 A24 1.90820 0.00101 0.00000 0.00003 -0.00005 1.90815 A25 1.90749 0.00282 0.00000 -0.00078 -0.00066 1.90683 A26 1.92352 -0.00092 0.00000 0.00016 0.00026 1.92378 A27 1.94987 -0.00319 0.00000 0.00116 0.00079 1.95066 A28 1.86610 -0.00050 0.00000 -0.00014 -0.00020 1.86590 A29 1.90550 -0.00046 0.00000 -0.00115 -0.00108 1.90442 A30 1.90938 0.00238 0.00000 0.00068 0.00082 1.91021 A31 1.90726 -0.00047 0.00000 -0.00004 -0.00002 1.90724 A32 1.90561 -0.00026 0.00000 -0.00072 -0.00078 1.90483 A33 1.95259 0.00125 0.00000 0.00167 0.00173 1.95432 A34 1.86621 0.00019 0.00000 -0.00037 -0.00036 1.86585 A35 1.90849 0.00145 0.00000 -0.00008 -0.00009 1.90840 A36 1.92163 -0.00220 0.00000 -0.00055 -0.00058 1.92104 A37 1.90797 -0.00113 0.00000 -0.00083 -0.00081 1.90717 A38 1.91138 0.00241 0.00000 0.00117 0.00116 1.91254 A39 1.96817 -0.00217 0.00000 -0.00083 -0.00086 1.96731 A40 1.86598 -0.00033 0.00000 0.00007 0.00006 1.86604 A41 1.89548 0.00075 0.00000 -0.00050 -0.00054 1.89494 A42 1.91200 0.00054 0.00000 0.00095 0.00101 1.91301 A43 1.90777 0.00035 0.00000 0.00189 0.00192 1.90969 A44 1.90697 -0.00010 0.00000 -0.00254 -0.00256 1.90442 A45 1.95681 -0.00041 0.00000 0.00124 0.00119 1.95800 A46 1.87019 -0.00006 0.00000 -0.00011 -0.00011 1.87008 A47 1.91345 0.00186 0.00000 0.00149 0.00148 1.91493 A48 1.90661 -0.00164 0.00000 -0.00205 -0.00201 1.90460 A49 1.91488 0.00243 0.00000 0.00037 0.00031 1.91519 A50 1.90725 0.00396 0.00000 0.00186 0.00183 1.90909 A51 1.97872 -0.01092 0.00000 -0.00504 -0.00489 1.97382 A52 1.87228 -0.00164 0.00000 0.00069 0.00071 1.87299 A53 1.90222 0.00311 0.00000 -0.00059 -0.00067 1.90155 A54 1.88534 0.00349 0.00000 0.00304 0.00302 1.88836 A55 1.89889 0.00416 0.00000 0.00357 0.00353 1.90242 A56 1.89828 0.00268 0.00000 -0.00042 -0.00033 1.89796 A57 1.95288 -0.01198 0.00000 -0.00728 -0.00737 1.94551 A58 1.86952 -0.00156 0.00000 0.00125 0.00123 1.87075 A59 1.91835 0.00440 0.00000 0.00235 0.00240 1.92075 A60 1.92380 0.00276 0.00000 0.00090 0.00090 1.92471 A61 2.09749 -0.00530 0.00000 0.00138 0.00177 2.09926 A62 2.00131 -0.00779 0.00000 0.01721 0.01785 2.01916 A63 1.99707 0.00808 0.00000 -0.02140 -0.02225 1.97482 A64 2.10170 0.00168 0.00000 -0.00476 -0.00535 2.09635 A65 2.09185 -0.00126 0.00000 0.00273 0.00306 2.09491 A66 2.08797 -0.00011 0.00000 0.00203 0.00230 2.09027 A67 1.68607 -0.07846 0.00000 -0.05447 -0.05669 1.62937 A68 2.04700 0.00097 0.00000 -0.01135 -0.01164 2.03536 A69 1.93117 0.01214 0.00000 -0.00861 -0.00888 1.92229 A70 2.04158 -0.02826 0.00000 -0.02210 -0.02242 2.01916 A71 2.12182 0.01242 0.00000 0.01144 0.01151 2.13332 A72 2.11969 0.01558 0.00000 0.01043 0.01053 2.13022 A73 1.92604 0.00957 0.00000 -0.01298 -0.01463 1.91141 A74 2.10801 -0.01448 0.00000 0.00671 0.00713 2.11515 A75 2.15753 -0.00271 0.00000 0.02015 0.02087 2.17839 A76 2.10818 -0.00436 0.00000 0.00431 0.00445 2.11263 A77 2.11422 -0.00140 0.00000 0.00414 0.00474 2.11896 A78 2.05645 0.00598 0.00000 -0.00984 -0.01070 2.04575 D1 2.97142 0.00082 0.00000 -0.00618 -0.00621 2.96521 D2 0.94650 -0.00020 0.00000 -0.00693 -0.00696 0.93954 D3 -1.16766 -0.00130 0.00000 -0.00743 -0.00759 -1.17525 D4 0.94549 -0.00001 0.00000 -0.00764 -0.00766 0.93783 D5 -1.07943 -0.00102 0.00000 -0.00839 -0.00841 -1.08784 D6 3.08960 -0.00212 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0.00364 0.00369 -0.49452 D61 -1.17779 -0.00208 0.00000 -0.00665 -0.00664 -1.18443 D62 0.86366 -0.00201 0.00000 -0.00715 -0.00714 0.85652 D63 2.97993 -0.00442 0.00000 -0.01067 -0.01066 2.96927 D64 2.98795 0.00023 0.00000 -0.00471 -0.00469 2.98326 D65 -1.25379 0.00030 0.00000 -0.00521 -0.00519 -1.25898 D66 0.86248 -0.00211 0.00000 -0.00873 -0.00871 0.85377 D67 0.95569 -0.00009 0.00000 -0.00503 -0.00502 0.95067 D68 2.99714 -0.00002 0.00000 -0.00553 -0.00552 2.99163 D69 -1.16977 -0.00243 0.00000 -0.00905 -0.00903 -1.17881 D70 0.46855 0.00005 0.00000 0.01637 0.01641 0.48496 D71 2.51678 0.00179 0.00000 0.01851 0.01852 2.53530 D72 -1.66251 0.00182 0.00000 0.02037 0.02043 -1.64209 D73 -1.65366 -0.00142 0.00000 0.01211 0.01212 -1.64154 D74 0.39456 0.00032 0.00000 0.01425 0.01424 0.40880 D75 2.49846 0.00035 0.00000 0.01610 0.01614 2.51460 D76 2.58502 -0.00148 0.00000 0.01257 0.01258 2.59760 D77 -1.64993 0.00026 0.00000 0.01471 0.01469 -1.63524 D78 0.45396 0.00030 0.00000 0.01656 0.01660 0.47056 D79 3.09597 -0.00194 0.00000 -0.00172 -0.00176 3.09421 D80 -1.15639 -0.00005 0.00000 0.00150 0.00146 -1.15493 D81 0.97301 -0.00255 0.00000 -0.00239 -0.00240 0.97062 D82 0.95788 0.00012 0.00000 0.00168 0.00165 0.95953 D83 2.98870 0.00201 0.00000 0.00489 0.00488 2.99357 D84 -1.16508 -0.00049 0.00000 0.00100 0.00102 -1.16406 D85 -1.07096 -0.00149 0.00000 -0.00047 -0.00048 -1.07144 D86 0.95986 0.00040 0.00000 0.00274 0.00275 0.96261 D87 3.08927 -0.00210 0.00000 -0.00115 -0.00111 3.08816 D88 1.15357 -0.00066 0.00000 0.00786 0.00769 1.16126 D89 -1.33357 0.00408 0.00000 0.01978 0.01969 -1.31387 D90 -0.95816 -0.00099 0.00000 0.00656 0.00648 -0.95167 D91 2.83790 0.00375 0.00000 0.01848 0.01849 2.85638 D92 -3.01491 -0.00342 0.00000 0.00306 0.00296 -3.01195 D93 0.78115 0.00132 0.00000 0.01498 0.01496 0.79611 D94 -3.04089 -0.02236 0.00000 -0.02454 -0.02456 -3.06545 D95 0.03851 -0.01648 0.00000 -0.02443 -0.02429 0.01422 D96 -0.55228 -0.03263 0.00000 -0.02295 -0.02246 -0.57474 D97 2.52713 -0.02675 0.00000 -0.02284 -0.02219 2.50494 D98 -2.64053 0.03229 0.00000 0.07005 0.06951 -2.57102 D99 -0.59271 -0.00309 0.00000 0.02038 0.02061 -0.57210 D100 1.11728 0.04145 0.00000 0.07360 0.07279 1.19007 D101 -3.11809 0.00607 0.00000 0.02394 0.02389 -3.09420 D102 -0.08901 -0.01712 0.00000 -0.02395 -0.02335 -0.11237 D103 3.06735 0.00241 0.00000 -0.00591 -0.00540 3.06195 D104 3.11463 -0.02295 0.00000 -0.02409 -0.02365 3.09098 D105 -0.01219 -0.00342 0.00000 -0.00605 -0.00569 -0.01789 D106 -1.20025 -0.04210 0.00000 -0.08667 -0.08588 -1.28612 D107 2.37292 -0.02518 0.00000 -0.12215 -0.12138 2.25154 D108 2.94553 -0.00695 0.00000 -0.04222 -0.04232 2.90320 D109 0.23551 0.00997 0.00000 -0.07771 -0.07783 0.15768 D110 3.01552 0.02052 0.00000 0.00493 0.00522 3.02075 D111 -0.02727 0.01814 0.00000 0.02048 0.02088 -0.00639 D112 -0.14082 0.00098 0.00000 -0.01307 -0.01269 -0.15351 D113 3.09958 -0.00139 0.00000 0.00248 0.00297 3.10254 D114 -2.31886 0.04285 0.00000 0.07089 0.07100 -2.24786 D115 0.72357 0.04506 0.00000 0.05529 0.05526 0.77883 D116 0.37652 0.02201 0.00000 0.10326 0.10353 0.48005 D117 -2.86424 0.02422 0.00000 0.08766 0.08780 -2.77644 Item Value Threshold Converged? Maximum Force 0.078459 0.000450 NO RMS Force 0.012110 0.000300 NO Maximum Displacement 0.251731 0.001800 NO RMS Displacement 0.033706 0.001200 NO Predicted change in Energy=-3.388218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:09:09 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435339 1.533409 1.738855 2 1 0 -0.556035 0.482137 1.359900 3 1 0 -1.392853 1.807195 2.261603 4 6 0 -0.247758 2.464189 0.548598 5 1 0 -0.311906 3.527959 0.900188 6 1 0 -1.105324 2.294893 -0.155622 7 6 0 1.059645 2.248851 -0.194226 8 1 0 1.426938 1.204543 -0.009107 9 1 0 0.882903 2.346539 -1.297493 10 6 0 2.123490 3.244699 0.226638 11 1 0 2.185442 3.255306 1.349574 12 1 0 1.812799 4.274287 -0.092526 13 6 0 3.490920 2.931088 -0.351083 14 1 0 3.581878 3.404213 -1.363805 15 1 0 3.606119 1.824650 -0.496319 16 6 0 4.610643 3.443876 0.540379 17 1 0 5.541214 3.573870 -0.071836 18 1 0 4.333650 4.457950 0.932278 19 6 0 4.895520 2.500217 1.693434 20 1 0 3.952925 1.949594 1.964055 21 1 0 5.643419 1.728504 1.371687 22 6 0 5.405638 3.220081 2.927203 23 1 0 6.426750 3.635797 2.720872 24 1 0 4.732709 4.090445 3.149461 25 6 0 5.458910 2.309235 4.141841 26 1 0 5.607292 1.246766 3.812470 27 1 0 6.340644 2.587987 4.778130 28 6 0 4.206432 2.389373 5.003688 29 1 0 4.297383 1.655330 5.850978 30 1 0 4.145876 3.415498 5.458319 31 6 0 2.986829 2.105095 4.214707 32 6 0 2.763050 0.781182 3.665453 33 6 0 2.520201 3.229911 3.284625 34 6 0 1.612571 0.530220 2.812263 35 1 0 3.477545 -0.001855 3.841470 36 6 0 0.999412 2.867151 3.457189 37 1 0 2.701048 4.237618 3.617853 38 6 0 0.692137 1.602045 2.690468 39 1 0 1.452786 -0.415600 2.330048 40 1 0 0.275975 3.615068 3.720567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123987 0.000000 3 H 1.124748 1.808069 0.000000 4 C 1.522581 2.163742 2.162700 0.000000 5 H 2.167217 3.089979 2.446002 1.122202 0.000000 6 H 2.148902 2.425821 2.482639 1.122500 1.806848 7 C 2.546299 2.854297 3.498700 1.519032 2.171408 8 H 2.575190 2.515598 3.670223 2.168490 3.041161 9 H 3.408570 3.550813 4.258770 2.168014 2.766428 10 C 3.429711 4.011968 4.309543 2.517075 2.542648 11 H 3.159899 3.899522 3.966487 2.681024 2.552065 12 H 3.990050 4.701204 4.680243 2.816627 2.461068 13 C 4.662280 5.030175 5.651592 3.873645 4.047643 14 H 5.409661 5.751471 6.359402 4.382583 4.505833 15 H 4.627549 4.750939 5.709305 4.043913 4.494710 16 C 5.527040 6.011496 6.456261 4.956199 4.936398 17 H 6.569723 6.984635 7.526444 5.926932 5.933460 18 H 5.652146 6.316563 6.448755 5.011146 4.737837 19 C 5.418010 5.822658 6.351907 5.269274 5.366821 20 H 4.413704 4.780079 5.355946 4.462517 4.670314 21 H 6.092960 6.323511 7.092761 5.993719 6.239090 22 C 6.194678 6.744948 6.975582 6.179807 6.074033 23 H 7.243801 7.781844 8.043687 7.116213 6.981117 24 H 5.936072 6.647799 6.597274 5.849294 5.551914 25 C 6.412364 6.874376 7.122780 6.745477 6.730224 26 H 6.394953 6.677302 7.191752 6.812972 6.980124 27 H 7.500885 7.980169 8.170038 7.830154 7.757474 28 C 5.739150 6.292522 6.261785 6.300256 6.208902 29 H 6.270811 6.715790 6.729447 7.030490 7.018732 30 H 6.193884 6.892722 6.594176 6.656904 6.376600 31 C 4.262382 4.830715 4.804683 4.902230 4.887968 32 C 3.808847 4.052324 4.505001 4.648899 4.964557 33 C 3.742024 4.551710 4.287504 3.966582 3.714189 34 C 2.520422 2.610464 3.311565 3.510732 4.043029 35 H 4.699860 4.760484 5.430416 5.549978 5.955726 36 C 2.605772 3.536429 2.876780 3.190252 2.948639 37 H 4.547560 5.459907 4.950393 4.610947 4.119127 38 C 1.476983 2.140687 2.138503 2.492850 2.814667 39 H 2.777257 2.404679 3.611532 3.789274 4.550856 40 H 2.960820 4.010019 2.860414 3.414704 2.882313 6 7 8 9 10 6 H 0.000000 7 C 2.165802 0.000000 8 H 2.760920 1.122387 0.000000 9 H 2.293378 1.121597 1.805566 0.000000 10 C 3.387254 1.516774 2.168639 2.160723 0.000000 11 H 3.743948 2.159557 2.574291 3.086978 1.124693 12 H 3.526672 2.163325 3.095025 2.456189 1.121806 13 C 4.644179 2.530049 2.712550 2.835338 1.517227 14 H 4.965899 3.010719 3.364152 2.899575 2.163758 15 H 4.747094 2.599180 2.317485 2.886201 2.176556 16 C 5.871699 3.818025 3.930970 4.298601 2.514764 17 H 6.768993 4.674945 4.748148 4.970759 3.446488 18 H 5.953551 4.107095 4.463164 4.619263 2.618150 19 C 6.282618 4.282567 4.075350 5.007031 3.223335 20 H 5.495284 3.621988 3.290757 4.496699 2.835973 21 H 6.942549 4.871737 4.467643 5.492632 3.999985 22 C 7.263084 5.438222 5.339884 6.250301 4.250429 23 H 8.173394 6.263164 6.193698 6.967330 4.989209 24 H 6.944796 5.297462 5.406764 6.134950 4.008266 25 C 7.845862 6.177269 5.891308 7.108276 5.227708 26 H 7.867880 6.143198 5.664062 7.045643 5.383939 27 H 8.937016 7.261425 6.998290 8.170584 6.239530 28 C 7.405548 6.077855 5.852993 7.124083 5.281139 29 H 8.104167 6.883292 6.540892 7.952175 6.235792 30 H 7.768345 6.545009 6.494128 7.578302 5.611568 31 C 5.990118 4.813875 4.591826 5.905011 4.236596 32 C 5.644134 4.466851 3.932788 5.533184 4.278247 33 C 5.084681 3.898475 4.018210 4.945392 3.083648 34 C 4.394242 3.506907 2.906768 4.552090 3.783502 35 H 6.500345 5.215243 4.526293 6.217400 5.043866 36 C 4.220164 3.703883 3.868107 4.784518 3.441300 37 H 5.701031 4.602319 4.896707 5.571576 3.580475 38 C 3.436733 2.979074 2.825889 4.061342 3.289003 39 H 4.479872 3.691317 2.845554 4.594913 4.274571 40 H 4.321537 4.219750 4.587572 5.211377 3.969637 11 12 13 14 15 11 H 0.000000 12 H 1.804672 0.000000 13 C 2.168322 2.164977 0.000000 14 H 3.055263 2.345809 1.121484 0.000000 15 H 2.733573 3.062641 1.121860 1.802259 0.000000 16 C 2.563583 2.986316 1.520341 2.164682 2.169263 17 H 3.658291 3.793691 2.166761 2.353076 2.642829 18 H 2.497055 2.727388 2.165298 2.635815 3.082930 19 C 2.834240 3.979968 2.517658 3.448126 2.629441 20 H 2.281768 3.770128 2.556686 3.650787 2.487835 21 H 3.780108 4.826861 3.007889 3.813249 2.765733 22 C 3.586058 4.810261 3.807469 4.666129 4.111690 23 H 4.473692 5.441638 4.307275 4.983123 4.646130 24 H 3.228872 4.366939 3.891009 4.707961 4.437875 25 C 4.405382 5.923295 4.944295 5.918983 5.017986 26 H 4.670026 6.230013 4.964992 5.962441 4.785844 27 H 5.428261 6.860633 5.877710 6.782359 5.990002 28 C 4.264597 5.937489 5.429455 6.478035 5.561417 29 H 5.223299 6.953944 6.383064 7.458126 6.387072 30 H 4.555299 6.082159 5.866240 6.845407 6.187071 31 C 3.189701 4.963467 4.667206 5.758610 4.759825 32 C 3.437762 5.217966 4.613507 5.730986 4.372634 33 C 1.963958 3.605037 3.774913 4.771315 4.177262 34 C 3.145430 4.742988 4.393076 5.438524 4.073880 35 H 4.299788 6.044262 5.116624 6.221501 4.708404 36 C 2.449361 3.904114 4.551333 5.495411 4.848913 37 H 2.525050 3.815396 4.252455 5.127119 4.854686 38 C 2.600236 4.017688 4.341724 5.294860 4.323940 39 H 3.869582 5.290890 4.747923 5.724382 4.200466 40 H 3.065469 4.163662 5.232784 6.068302 5.663707 16 17 18 19 20 16 C 0.000000 17 H 1.121457 0.000000 18 H 1.121898 1.802235 0.000000 19 C 1.516965 2.164678 2.174344 0.000000 20 H 2.166178 3.050538 2.738861 1.124680 0.000000 21 H 2.167995 2.345119 3.059158 1.121791 1.804868 22 C 2.525674 3.022877 2.580931 1.516776 2.156888 23 H 2.844227 2.930397 2.873338 2.165603 3.088019 24 H 2.690773 3.361143 2.282588 2.162255 2.568364 25 C 3.870077 4.400130 4.022994 2.519639 2.672093 26 H 4.065364 4.528533 4.497707 2.562825 2.578282 27 H 4.656607 5.013305 4.723914 3.407556 3.745366 28 C 4.603965 5.380113 4.568541 3.383033 3.081727 29 H 5.612441 6.348830 5.661237 4.284481 3.913236 30 H 4.939934 5.705669 4.648334 3.946399 3.794204 31 C 4.234359 5.201599 4.257252 3.186854 2.454172 32 C 4.502180 5.429975 4.843103 3.375110 2.382382 33 C 3.456388 4.528870 3.214065 2.950675 2.331484 34 C 4.758076 5.745961 5.134751 3.988787 2.865543 35 H 4.904507 5.688454 5.393160 3.589579 2.749333 36 C 4.677754 5.794949 4.474702 4.292450 3.434327 37 H 3.707753 4.703287 3.150595 3.396713 3.088252 38 C 4.834244 5.918780 4.950559 4.412393 3.358750 39 H 5.298163 6.196786 5.831348 4.556280 3.461039 40 H 5.378871 6.488972 4.994970 5.166464 4.402170 21 22 23 24 25 21 H 0.000000 22 C 2.168172 0.000000 23 H 2.464077 1.121634 0.000000 24 H 3.093321 1.122393 1.805593 0.000000 25 C 2.836378 1.519152 2.171551 2.164461 0.000000 26 H 2.488131 2.172172 2.751466 3.048112 1.122204 27 H 3.581716 2.167882 2.310332 2.737773 1.122507 28 C 3.961453 2.537707 3.419741 2.570753 1.522466 29 H 4.677736 3.496446 4.272472 3.662989 2.167461 30 H 4.667884 2.834031 3.569948 2.476035 2.163559 31 C 3.909226 2.958293 4.050635 2.850344 2.481565 32 C 3.802012 3.671036 4.739594 3.885488 3.135211 33 C 3.958288 2.907506 3.967831 2.377810 3.196635 34 C 4.445096 4.651442 5.729684 4.745963 4.441508 35 H 3.712813 3.864492 4.815191 4.336039 3.058949 36 C 5.216573 4.451996 5.530730 3.940641 4.546113 37 H 4.471964 2.971058 3.879126 2.090143 3.405734 38 C 5.125462 4.989105 6.084641 4.767497 5.032765 39 H 4.803857 5.403684 6.427043 5.633273 5.172654 40 H 6.155145 5.205658 6.231520 4.518254 5.361481 26 27 28 29 30 26 H 0.000000 27 H 1.808087 0.000000 28 C 2.164939 2.155270 0.000000 29 H 2.457295 2.489130 1.124719 0.000000 30 H 3.089976 2.442220 1.123961 1.809786 0.000000 31 C 2.786637 3.434925 1.480113 2.144113 2.146419 32 C 2.885844 4.159540 2.541752 2.809774 3.473643 33 C 3.706968 4.151917 2.550501 3.496262 2.720700 34 C 4.179910 5.518489 3.871293 4.208073 4.663054 35 H 2.468951 3.972651 2.756810 2.730663 3.839162 36 C 4.897390 5.509227 3.592340 4.251512 3.769011 37 H 4.174844 4.161032 2.757304 3.768732 2.480066 38 C 5.054093 6.102135 4.280320 4.794732 4.783087 39 H 4.713911 6.237452 4.753819 4.977694 5.631707 40 H 5.834401 6.241277 4.312449 4.954891 4.246851 31 32 33 34 35 31 C 0.000000 32 C 1.450690 0.000000 33 C 1.532321 2.490036 0.000000 34 C 2.517075 1.454138 2.887083 0.000000 35 H 2.195301 1.074538 3.416269 2.195564 0.000000 36 C 2.259290 2.739536 1.572950 2.500627 3.810513 37 H 2.232837 3.457319 1.076671 3.946968 4.315795 38 C 2.800353 2.431685 2.518886 1.418041 3.414059 39 H 3.501304 2.220898 3.916675 1.073610 2.560319 40 H 3.142121 3.770873 2.318391 3.482497 4.831852 36 37 38 39 40 36 C 0.000000 37 H 2.190789 0.000000 38 C 1.510884 3.441222 0.000000 39 H 3.500350 4.986887 2.186180 0.000000 40 H 1.073363 2.505812 2.299251 4.423201 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7485048 0.4773459 0.3392867 Leave Link 202 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 560.214742095 ECS= 6.274063409 EG= 0.724183673 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.212989177 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.6528406854 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 Leave Link 301 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.136349545359053 DIIS: error= 7.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.136349545359053 IErMin= 1 ErrMin= 7.59D-03 ErrMax= 7.59D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.31D-04 MaxDP=2.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.130279169284108 Delta-E= -0.006070376075 Rises=F Damp=F DIIS: error= 3.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.130279169284108 IErMin= 2 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: -0.565D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D+00 0.154D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.23D-04 MaxDP=1.78D-02 DE=-6.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.128561570923012 Delta-E= -0.001717598361 Rises=F Damp=F DIIS: error= 9.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.128561570923012 IErMin= 3 ErrMin= 9.42D-04 ErrMax= 9.42D-04 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.42D-03 Coeff-Com: 0.270D+00-0.912D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.904D+00 0.164D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=6.42D-03 DE=-1.72D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.128351191179831 Delta-E= -0.000210379743 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.128351191179831 IErMin= 4 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.129D+00 0.462D+00-0.105D+01 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.461D+00-0.105D+01 0.171D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.80D-03 DE=-2.10D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.128298702956386 Delta-E= -0.000052488223 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.128298702956386 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 3.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.683D-02-0.321D-01 0.148D+00-0.865D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.682D-02-0.321D-01 0.148D+00-0.864D+00 0.174D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=2.35D-03 DE=-5.25D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.128274837805520 Delta-E= -0.000023865151 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.128274837805520 IErMin= 6 ErrMin= 6.69D-05 ErrMax= 6.69D-05 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02-0.291D-01 0.783D-01-0.927D-01-0.546D+00 0.158D+01 Coeff: 0.776D-02-0.291D-01 0.783D-01-0.927D-01-0.546D+00 0.158D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=1.60D-03 DE=-2.39D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.128266523823641 Delta-E= -0.000008313982 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.128266523823641 IErMin= 7 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.107D-01 0.239D-01 0.198D-01-0.174D+00-0.228D+00 Coeff-Com: 0.137D+01 Coeff: 0.298D-02-0.107D-01 0.239D-01 0.198D-01-0.174D+00-0.228D+00 Coeff: 0.137D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=8.62D-04 DE=-8.31D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.128264598523856 Delta-E= -0.000001925300 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.128264598523856 IErMin= 8 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03 0.135D-02-0.338D-02 0.188D-01-0.990D-03-0.114D+00 Coeff-Com: -0.137D+00 0.123D+01 Coeff: -0.395D-03 0.135D-02-0.338D-02 0.188D-01-0.990D-03-0.114D+00 Coeff: -0.137D+00 0.123D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=3.07D-04 DE=-1.93D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.128264338919962 Delta-E= -0.000000259604 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.128264338919962 IErMin= 9 ErrMin= 5.39D-06 ErrMax= 5.39D-06 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-04 0.677D-04-0.335D-03 0.442D-03 0.623D-02 0.201D-01 Coeff-Com: -0.645D-01-0.227D+00 0.127D+01 Coeff: -0.271D-04 0.677D-04-0.335D-03 0.442D-03 0.623D-02 0.201D-01 Coeff: -0.645D-01-0.227D+00 0.127D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=6.49D-05 DE=-2.60D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.128264310523377 Delta-E= -0.000000028397 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.128264310523377 IErMin=10 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-04-0.108D-03-0.759D-04-0.510D-04 0.144D-02-0.568D-02 Coeff-Com: 0.156D-01 0.332D-01-0.472D+00 0.143D+01 Coeff: 0.508D-04-0.108D-03-0.759D-04-0.510D-04 0.144D-02-0.568D-02 Coeff: 0.156D-01 0.332D-01-0.472D+00 0.143D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.26D-05 DE=-2.84D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.128264305984089 Delta-E= -0.000000004539 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.128264305984089 IErMin=11 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 6.67D-11 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-05 0.892D-05 0.245D-04 0.268D-03-0.570D-03 0.775D-03 Coeff-Com: -0.701D-02-0.950D-02 0.156D+00-0.773D+00 0.163D+01 Coeff: -0.498D-05 0.892D-05 0.245D-04 0.268D-03-0.570D-03 0.775D-03 Coeff: -0.701D-02-0.950D-02 0.156D+00-0.773D+00 0.163D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=1.15D-05 DE=-4.54D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.128264305107109 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.128264305107109 IErMin=12 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 6.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.734D-04 0.134D-03-0.159D-03-0.636D-04-0.157D-03 Coeff-Com: 0.130D-02 0.113D-02-0.176D-01 0.116D+00-0.481D+00 0.138D+01 Coeff: 0.229D-04-0.734D-04 0.134D-03-0.159D-03-0.636D-04-0.157D-03 Coeff: 0.130D-02 0.113D-02-0.176D-01 0.116D+00-0.481D+00 0.138D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=3.22D-06 DE=-8.77D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.128264305035032 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.128264305035032 IErMin=13 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 7.99D-13 BMatP= 7.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-05-0.226D-04 0.422D-04-0.258D-04-0.666D-05 0.704D-04 Coeff-Com: -0.240D-03-0.315D-04 0.232D-02-0.740D-02 0.426D-01-0.392D+00 Coeff-Com: 0.135D+01 Coeff: 0.616D-05-0.226D-04 0.422D-04-0.258D-04-0.666D-05 0.704D-04 Coeff: -0.240D-03-0.315D-04 0.232D-02-0.740D-02 0.426D-01-0.392D+00 Coeff: 0.135D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=1.12D-06 DE=-7.21D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.128264305027756 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.128264305027756 IErMin=14 ErrMin= 5.66D-08 ErrMax= 5.66D-08 EMaxC= 1.00D-01 BMatC= 9.04D-14 BMatP= 7.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-05-0.122D-04 0.252D-04-0.436D-04 0.305D-04-0.391D-04 Coeff-Com: 0.830D-04 0.130D-03-0.119D-02 0.510D-02-0.141D-01 0.917D-01 Coeff-Com: -0.540D+00 0.146D+01 Coeff: 0.372D-05-0.122D-04 0.252D-04-0.436D-04 0.305D-04-0.391D-04 Coeff: 0.830D-04 0.130D-03-0.119D-02 0.510D-02-0.141D-01 0.917D-01 Coeff: -0.540D+00 0.146D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.18D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.128264305025937 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.128264305025937 IErMin=15 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 9.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-06 0.182D-05-0.467D-05 0.110D-04-0.109D-04 0.245D-04 Coeff-Com: -0.157D-04-0.481D-04 0.396D-03-0.178D-02 0.509D-02-0.266D-01 Coeff-Com: 0.161D+00-0.690D+00 0.155D+01 Coeff: -0.524D-06 0.182D-05-0.467D-05 0.110D-04-0.109D-04 0.245D-04 Coeff: -0.157D-04-0.481D-04 0.396D-03-0.178D-02 0.509D-02-0.266D-01 Coeff: 0.161D+00-0.690D+00 0.155D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.70D-09 MaxDP=2.01D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.70D-09 MaxDP=2.01D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.128264305026 A.U. after 16 cycles Convg = 0.7696D-08 -V/T = 1.0009 KE=-1.434429924335D+02 PE=-1.106978758383D+03 EE= 5.958971744362D+02 Leave Link 502 at Tue Nov 17 13:09:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:09:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:09:11 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.1746691542 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:09:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.440D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:09:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:09:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.884348896781 Leave Link 401 at Tue Nov 17 13:09:13 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:09:14 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000913 CU -0.001260 UV -0.001018 TOTAL -230.530800 ITN= 1 MaxIt= 64 E= -230.5276099714 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5322528939 DE=-4.64D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5334466333 DE=-1.19D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5338303174 DE=-3.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5340137490 DE=-1.83D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5341060285 DE=-9.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5341581456 DE=-5.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5341873510 DE=-2.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5342045656 DE=-1.72D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5342146384 DE=-1.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5342206757 DE=-6.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5342242856 DE=-3.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5342264729 DE=-2.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5342278000 DE=-1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5342286125 DE=-8.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5342291120 DE=-5.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5342294215 DE=-3.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5342296142 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5342297352 DE=-1.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5342298116 DE=-7.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5342298603 DE=-4.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5342298914 DE=-3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5342299116 DE=-2.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5342299247 DE=-1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5342299332 DE=-8.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6073183989 ( 1) 0.8367531 ( 14)-0.2536403 ( 13)-0.2046676 ( 11)-0.2012286 ( 5) 0.1483190 ( 47) 0.1379847 ( 4)-0.1214650 ( 17)-0.1134594 ( 22) 0.1071093 ( 52) 0.0960929 ( 101)-0.0799846 ( 67) 0.0721125 ( 58)-0.0587478 ( 20) 0.0543204 ( 2) 0.0540214 ( 125) 0.0506244 ( 6)-0.0503678 ( 73) 0.0479892 ( 28)-0.0479311 ( 41)-0.0465609 ( 9)-0.0420151 ( 69)-0.0403503 ( 59)-0.0398760 ( 80)-0.0395185 ( 31)-0.0390510 ( 37)-0.0379522 ( 32) 0.0374910 ( 29)-0.0358561 ( 123) 0.0346844 ( 88) 0.0337965 ( 158) 0.0312725 ( 36) 0.0306910 ( 162) 0.0288021 ( 160) 0.0287572 ( 57)-0.0254331 ( 30)-0.0247482 ( 3)-0.0243855 ( 7)-0.0224916 ( 65)-0.0221779 ( 132)-0.0213127 ( 40)-0.0199277 ( 91)-0.0197765 ( 95)-0.0182725 ( 115) 0.0175069 ( 129)-0.0169067 ( 10)-0.0168891 ( 33) 0.0167886 ( 71) 0.0162046 ( 139)-0.0160052 ( 146) 0.0155912 ( ( 2) EIGENVALUE -230.5342299389 ( 9) 0.7633514 ( 2)-0.2780513 ( 22)-0.2537070 ( 20) 0.2164384 ( 7)-0.1926826 ( 64)-0.1372855 ( 6) 0.1353010 ( 23)-0.1148887 ( 38) 0.1138674 ( 5) 0.1027575 ( 21)-0.0952930 ( 33)-0.0753530 ( 53) 0.0743135 ( 68)-0.0727445 ( 152)-0.0702618 ( 19) 0.0693014 ( 13)-0.0691831 ( 45)-0.0689112 ( 131) 0.0665640 ( 8) 0.0645768 ( 78) 0.0618638 ( 36)-0.0586553 ( 96) 0.0541596 ( 109) 0.0526752 ( 4) 0.0511569 ( 106)-0.0467490 ( 26)-0.0453562 ( 81) 0.0446023 ( 15) 0.0438925 ( 48) 0.0419125 ( 1) 0.0399709 ( 44) 0.0390498 ( 77)-0.0388496 ( 52) 0.0381780 ( 75)-0.0375355 ( 166)-0.0373596 ( 66)-0.0356883 ( 11)-0.0343973 ( 105) 0.0343731 ( 79) 0.0327796 ( 56) 0.0325818 ( 100) 0.0324401 ( 108) 0.0323649 ( 18) 0.0317840 ( 70)-0.0300012 ( 154)-0.0280371 ( 128)-0.0278643 ( 51) 0.0275354 ( 90) 0.0270569 ( 30)-0.0264584 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188112D+01 2 -0.123008D-02 0.108585D+01 3 -0.203276D-01 0.940819D-01 0.163266D+01 4 0.340249D-01 -0.255601D+00 -0.154364D+00 0.330297D+00 5 -0.378297D-01 -0.107212D+00 -0.261783D+00 0.233313D-01 0.950635D+00 6 -0.785589D-02 -0.334893D-01 0.639829D-01 0.667853D-03 -0.363128D-01 6 6 0.119442D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192203D+01 2 0.123030D-02 0.175917D+01 3 0.203276D-01 -0.940815D-01 0.172253D+01 4 -0.340249D-01 0.255601D+00 0.154363D+00 0.227748D+00 5 0.378298D-01 0.107212D+00 0.261783D+00 -0.233312D-01 0.288009D+00 6 0.785591D-02 0.334892D-01 -0.639829D-01 -0.668038D-03 0.363128D-01 6 6 0.805014D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190158D+01 2 0.107248D-06 0.142251D+01 3 -0.368044D-08 0.199028D-06 0.167760D+01 4 -0.333626D-07 -0.307934D-07 -0.159786D-06 0.279023D+00 5 0.170422D-07 0.300384D-06 0.100014D-07 0.573385D-07 0.619322D+00 6 0.923091D-08 -0.337358D-07 0.154030D-07 -0.925762D-07 0.179612D-09 6 6 0.999718D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:14:44 2009, MaxMem= 104857600 cpu: 330.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:14:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:14:45 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0730885 Derivative Coupling 0.0046066437 0.0039513636 -0.0049885279 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018755312 0.0025573741 -0.0007903839 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000626271 -0.0703977869 0.0061690514 0.0357120395 0.0412543538 0.0317350163 -0.0409893041 0.0273698640 -0.0338447325 -0.0497460056 0.0177162507 -0.0206368053 -0.0026495524 -0.0020293846 0.0041829538 0.0424526696 0.0381783981 0.0231902816 -0.0028314563 0.0002874550 0.0007903249 0.0178654007 -0.0569634582 -0.0083870552 -0.0003200987 0.0007278506 -0.0013117841 -0.0022874324 -0.0026522801 0.0038916609 Unscaled Gradient Difference -0.0044948121 -0.0017964003 0.0056054089 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0109015739 -0.0030902134 -0.0122635276 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0391811813 -0.0519654201 -0.0319432666 0.0232260086 0.0438727338 0.0327417262 -0.0588683798 -0.0177844805 0.0642710429 -0.0228729574 0.0209883758 -0.0129935299 -0.0044880336 -0.0026638493 0.0078630169 0.0093493678 0.0165174564 -0.0464938474 -0.0001057346 0.0012184776 -0.0005484273 0.0124633799 -0.0107535067 0.0095867722 -0.0001423303 0.0000553918 -0.0011636606 -0.0041492637 0.0054014349 -0.0146617076 Gradient of iOther State 0.0135071569 0.0033515092 -0.0094582728 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0078610367 0.0082067453 -0.0026186664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0425794913 0.0100072334 0.0929685659 0.0147382922 -0.0162236053 -0.0075712233 0.1095006940 0.0463495025 -0.1293781743 -0.0093675094 -0.0443473621 -0.0175809670 0.0051927871 0.0030671395 -0.0103865251 -0.0530823436 0.0079480579 0.0962909652 -0.0120094762 -0.0041768147 0.0048415500 -0.0224088339 -0.0101289866 -0.0350466514 -0.0023546210 -0.0010339195 0.0019118513 0.0067243820 -0.0030194997 0.0160275480 Gradient of iVec State. 0.0090123449 0.0015551089 -0.0038528639 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0030405372 0.0051165319 -0.0148821940 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0033983100 -0.0419581867 0.0610252993 0.0379643008 0.0276491286 0.0251705029 0.0506323142 0.0285650220 -0.0651071314 -0.0322404668 -0.0233589864 -0.0305744969 0.0007047534 0.0004032902 -0.0025235082 -0.0437329758 0.0244655144 0.0497971177 -0.0121152109 -0.0029583372 0.0042931227 -0.0099454541 -0.0208824932 -0.0254598792 -0.0024969512 -0.0009785277 0.0007481907 0.0025751183 0.0023819352 0.0013658404 The angle between DerCp and UGrDif has cos= 0.416 and it is: 1.142 rad or : 65.44 degrees. The length**2 of DerCp is:0.0233 and GrDif is:0.0214 But the length of DerCp is:0.1528 and GrDif is:0.1463 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1528) and UGrDif(L=0.1463) is 65.44 degs Angle of Force (L=0.1588) and UGrDif(L=0.1463) is 105.96 degs Angle of Force (L=0.1588) and DerCp (L=0.1528) is 63.25 degs Projected Gradient of iVec State. 0.0030226017 -0.0023348170 0.0030806449 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0109766307 0.0014308032 -0.0217536614 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0203014283 -0.0235416633 0.0372938953 0.0267216627 0.0249894007 0.0225139554 0.0440166448 -0.0016162027 -0.0021643320 -0.0108345940 -0.0231996603 -0.0238183699 -0.0001366524 0.0002276924 -0.0007239274 -0.0681637020 0.0074089274 0.0051808523 -0.0101719458 -0.0024237184 0.0034004756 -0.0150580887 0.0129846351 -0.0137042673 -0.0023562729 -0.0014609644 0.0009729825 0.0016822876 0.0075355673 -0.0102782480 Projected Ivec Gradient: RMS= 0.01064 MAX= 0.06816 Leave Link 1003 at Tue Nov 17 13:16:07 2009, MaxMem= 104857600 cpu: 82.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.065107131 RMS 0.014493172 Leave Link 716 at Tue Nov 17 13:16:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:16:08 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.414077113 ECS= 2.003109326 EG= 0.224269195 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.641455635 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.9258774700 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 Leave Link 301 at Tue Nov 17 13:16:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:16:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:16:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:16:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.217946982579662 DIIS: error= 7.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.217946982579662 IErMin= 1 ErrMin= 7.63D-03 ErrMax= 7.63D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.45D-03 MaxDP=2.22D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213169446474467 Delta-E= -0.004777536105 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213169446474467 IErMin= 2 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: -0.607D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.584D+00 0.158D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.05D-03 MaxDP=1.84D-02 DE=-4.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211644357693899 Delta-E= -0.001525088781 Rises=F Damp=F DIIS: error= 8.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211644357693899 IErMin= 3 ErrMin= 8.80D-04 ErrMax= 8.80D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.80D-03 Coeff-Com: 0.316D+00-0.101D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.314D+00-0.100D+01 0.169D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.31D-04 MaxDP=6.59D-03 DE=-1.53D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211435866372284 Delta-E= -0.000208491322 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211435866372284 IErMin= 4 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: -0.307D+00 0.101D+01-0.192D+01 0.221D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.307D+00 0.101D+01-0.191D+01 0.221D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.10D-04 MaxDP=3.62D-03 DE=-2.08D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211373355222747 Delta-E= -0.000062511150 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211373355222747 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 7.83D-07 BMatP= 2.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.208D+00-0.690D+00 0.137D+01-0.209D+01 0.221D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.208D+00-0.690D+00 0.137D+01-0.209D+01 0.221D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=2.72D-03 DE=-6.25D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211352590951080 Delta-E= -0.000020764272 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211352590951080 IErMin= 6 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.167D+00-0.336D+00 0.610D+00-0.112D+01 0.173D+01 Coeff: -0.504D-01 0.167D+00-0.336D+00 0.610D+00-0.112D+01 0.173D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=1.20D-03 DE=-2.08D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211349424119717 Delta-E= -0.000003166831 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211349424119717 IErMin= 7 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.394D-01 0.803D-01-0.157D+00 0.360D+00-0.864D+00 Coeff-Com: 0.161D+01 Coeff: 0.119D-01-0.394D-01 0.803D-01-0.157D+00 0.360D+00-0.864D+00 Coeff: 0.161D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=3.19D-04 DE=-3.17D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211349159516942 Delta-E= -0.000000264603 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211349159516942 IErMin= 8 ErrMin= 5.47D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02 0.137D-01-0.292D-01 0.622D-01-0.147D+00 0.376D+00 Coeff-Com: -0.955D+00 0.168D+01 Coeff: -0.410D-02 0.137D-01-0.292D-01 0.622D-01-0.147D+00 0.376D+00 Coeff: -0.955D+00 0.168D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.51D-05 DE=-2.65D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211349134074581 Delta-E= -0.000000025442 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211349134074581 IErMin= 9 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.894D-02 0.183D-01-0.353D-01 0.750D-01-0.180D+00 Coeff-Com: 0.460D+00-0.104D+01 0.171D+01 Coeff: 0.269D-02-0.894D-02 0.183D-01-0.353D-01 0.750D-01-0.180D+00 Coeff: 0.460D+00-0.104D+01 0.171D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=2.09D-05 DE=-2.54D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211349131891723 Delta-E= -0.000000002183 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211349131891723 IErMin=10 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-03 0.265D-02-0.552D-02 0.113D-01-0.255D-01 0.625D-01 Coeff-Com: -0.160D+00 0.381D+00-0.791D+00 0.152D+01 Coeff: -0.796D-03 0.265D-02-0.552D-02 0.113D-01-0.255D-01 0.625D-01 Coeff: -0.160D+00 0.381D+00-0.791D+00 0.152D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=5.33D-06 DE=-2.18D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211349131789234 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211349131789234 IErMin=11 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 9.02D-13 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.631D-03 0.125D-02-0.213D-02 0.375D-02-0.762D-02 Coeff-Com: 0.195D-01-0.509D-01 0.138D+00-0.543D+00 0.144D+01 Coeff: 0.192D-03-0.631D-03 0.125D-02-0.213D-02 0.375D-02-0.762D-02 Coeff: 0.195D-01-0.509D-01 0.138D+00-0.543D+00 0.144D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.60D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211349131780693 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211349131780693 IErMin=12 ErrMin= 5.86D-08 ErrMax= 5.86D-08 EMaxC= 1.00D-01 BMatC= 9.08D-14 BMatP= 9.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.355D-04-0.657D-04 0.959D-04-0.112D-03-0.356D-05 Coeff-Com: -0.649D-03 0.382D-02-0.201D-01 0.150D+00-0.689D+00 0.156D+01 Coeff: -0.113D-04 0.355D-04-0.657D-04 0.959D-04-0.112D-03-0.356D-05 Coeff: -0.649D-03 0.382D-02-0.201D-01 0.150D+00-0.689D+00 0.156D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=5.11D-07 DE=-8.54D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211349131779741 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211349131779741 IErMin=13 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 8.86D-15 BMatP= 9.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.501D-04-0.111D-03 0.253D-03-0.634D-03 0.170D-02 Coeff-Com: -0.403D-02 0.853D-02-0.120D-01-0.205D-01 0.246D+00-0.898D+00 Coeff-Com: 0.168D+01 Coeff: -0.146D-04 0.501D-04-0.111D-03 0.253D-03-0.634D-03 0.170D-02 Coeff: -0.403D-02 0.853D-02-0.120D-01-0.205D-01 0.246D+00-0.898D+00 Coeff: 0.168D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=1.86D-07 DE=-9.52D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211349131779699 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.00D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211349131779699 IErMin=14 ErrMin= 3.00D-09 ErrMax= 3.00D-09 EMaxC= 1.00D-01 BMatC= 4.69D-16 BMatP= 8.86D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-05-0.263D-04 0.570D-04-0.122D-03 0.286D-03-0.740D-03 Coeff-Com: 0.175D-02-0.379D-02 0.573D-02 0.417D-02-0.844D-01 0.356D+00 Coeff-Com: -0.837D+00 0.156D+01 Coeff: 0.774D-05-0.263D-04 0.570D-04-0.122D-03 0.286D-03-0.740D-03 Coeff: 0.175D-02-0.379D-02 0.573D-02 0.417D-02-0.844D-01 0.356D+00 Coeff: -0.837D+00 0.156D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=3.10D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.18D-09 MaxDP=3.10D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211349131780 A.U. after 15 cycles Convg = 0.4179D-08 -V/T = 1.0043 KE=-4.921779904292D+01 PE=-1.661507473517D+02 EE= 9.765401805644D+01 Leave Link 502 at Tue Nov 17 13:16:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:16:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211349131780 ONIOM: gridpoint 2 method: high system: model energy: -230.534229938888 ONIOM: gridpoint 3 method: low system: real energy: 0.128264305026 ONIOM: extrapolated energy = -230.617314765642 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1522) and UGrDif(L=0.1477) is 65.58 degs Angle of Force (L=0.1563) and UGrDif(L=0.1477) is 106.43 degs Angle of Force (L=0.1563) and DerCp (L=0.1522) is 63.14 degs Conical Intersection: SCoef= 0.98943986 EDif= -0.07308846 (' Scaled Projected Gradient of iVec State. ') -0.0009953374 -0.0029558458 0.0062022980 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0156955279 -0.0011547351 -0.0244740642 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0647946103 -0.0753544107 -0.0034077521 0.0497008067 0.0682833322 0.0548277948 -0.0140134296 -0.0189767748 0.0608540737 -0.0335270147 -0.0024968485 -0.0366766193 -0.0045587341 -0.0023989721 0.0070215714 -0.0587931770 0.0238056908 -0.0404123849 -0.0102880136 -0.0012250004 0.0028648901 -0.0031124072 0.0010444136 -0.0019529095 -0.0024975250 -0.0014034024 -0.0001762602 -0.0024053064 0.0128325532 -0.0246706377 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:16:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995337 0.002955846 -0.006202298 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.015695528 0.001154735 0.024474064 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.064794610 0.075354411 0.003407752 32 6 -0.049700807 -0.068283332 -0.054827795 33 6 0.014013430 0.018976775 -0.060854074 34 6 0.033527015 0.002496848 0.036676619 35 1 0.004558734 0.002398972 -0.007021571 36 6 0.058793177 -0.023805691 0.040412385 37 1 0.010288014 0.001225000 -0.002864890 38 6 0.003112407 -0.001044414 0.001952910 39 1 0.002497525 0.001403402 0.000176260 40 1 0.002405306 -0.012832553 0.024670638 ------------------------------------------------------------------- Cartesian Forces: Max 0.075354411 RMS 0.016908327 Leave Link 716 at Tue Nov 17 13:16:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083523773 RMS 0.012107726 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00519 0.00525 0.00541 0.00568 0.00676 Eigenvalues --- 0.00889 0.01078 0.01110 0.01431 0.01783 Eigenvalues --- 0.01904 0.02093 0.02113 0.02137 0.02388 Eigenvalues --- 0.02816 0.03403 0.03460 0.03517 0.03664 Eigenvalues --- 0.03700 0.03729 0.03885 0.04492 0.04756 Eigenvalues --- 0.04828 0.04854 0.04902 0.04969 0.04976 Eigenvalues --- 0.04981 0.05132 0.05356 0.05419 0.06203 Eigenvalues --- 0.06524 0.06859 0.07038 0.07339 0.08265 Eigenvalues --- 0.08298 0.08299 0.08326 0.08426 0.08441 Eigenvalues --- 0.08472 0.08539 0.08813 0.09346 0.09419 Eigenvalues --- 0.09515 0.12151 0.12191 0.12208 0.12250 Eigenvalues --- 0.12292 0.12423 0.12775 0.13630 0.14323 Eigenvalues --- 0.14816 0.15928 0.15982 0.15999 0.18352 Eigenvalues --- 0.20272 0.21005 0.21909 0.21924 0.21929 Eigenvalues --- 0.21951 0.23003 0.23324 0.23929 0.29691 Eigenvalues --- 0.29873 0.29937 0.30350 0.30398 0.30573 Eigenvalues --- 0.30638 0.30666 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34711 0.35292 Eigenvalues --- 0.36476 0.36482 0.36489 0.36501 0.40641 Eigenvalues --- 0.41370 0.43995 0.54488 2.542131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 54.49 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.03981630 RMS(Int)= 0.00104947 Iteration 2 RMS(Cart)= 0.00182828 RMS(Int)= 0.00027492 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00027491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 R2 2.12547 -0.00001 0.00000 0.00001 0.00001 2.12547 R3 2.87726 0.00086 0.00000 -0.00027 -0.00028 2.87698 R4 2.79109 0.00242 0.00000 0.00138 0.00140 2.79250 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12066 R6 2.12122 0.00001 0.00000 0.00000 0.00000 2.12121 R7 2.87056 0.00049 0.00000 0.00082 0.00073 2.87129 R8 2.12100 0.00001 0.00000 0.00000 0.00000 2.12100 R9 2.11951 0.00001 0.00000 -0.00001 -0.00001 2.11951 R10 2.86629 0.00139 0.00000 0.00078 0.00079 2.86708 R11 2.12536 -0.00001 0.00000 0.00000 0.00000 2.12537 R12 2.11991 -0.00001 0.00000 0.00000 0.00000 2.11991 R13 2.86714 0.00033 0.00000 0.00096 0.00087 2.86801 R14 2.11930 -0.00001 0.00000 0.00000 0.00000 2.11930 R15 2.12001 0.00002 0.00000 0.00000 0.00000 2.12001 R16 2.87303 0.00100 0.00000 0.00104 0.00104 2.87407 R17 2.11925 0.00001 0.00000 0.00000 0.00000 2.11925 R18 2.12008 -0.00001 0.00000 0.00000 0.00000 2.12008 R19 2.86665 -0.00064 0.00000 0.00058 0.00057 2.86722 R20 2.12534 0.00001 0.00000 0.00000 0.00000 2.12534 R21 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R22 2.86629 0.00090 0.00000 0.00065 0.00070 2.86699 R23 2.11958 -0.00001 0.00000 0.00001 0.00001 2.11959 R24 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R25 2.87078 -0.00081 0.00000 0.00048 0.00048 2.87126 R26 2.12066 -0.00001 0.00000 0.00000 0.00000 2.12066 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87704 -0.00050 0.00000 -0.00072 -0.00063 2.87641 R29 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R30 2.12398 0.00001 0.00000 0.00000 0.00000 2.12398 R31 2.79701 -0.00048 0.00000 0.00203 0.00204 2.79905 R32 2.74141 0.06081 0.00000 0.01079 0.01074 2.75215 R33 2.89567 -0.02259 0.00000 0.02787 0.02719 2.92285 R34 2.74792 -0.07505 0.00000 0.00921 0.00955 2.75748 R35 2.03058 0.00012 0.00000 -0.00025 -0.00025 2.03033 R36 2.97245 -0.02680 0.00000 -0.09763 -0.09728 2.87517 R37 2.03461 0.00199 0.00000 0.00149 0.00149 2.03610 R38 2.67971 -0.01695 0.00000 -0.01078 -0.01051 2.66920 R39 2.02883 -0.00169 0.00000 -0.00088 -0.00088 2.02795 R40 2.85516 0.00742 0.00000 0.03141 0.03126 2.88642 R41 2.02836 -0.00450 0.00000 -0.00078 -0.00078 2.02758 A1 1.86811 -0.00047 0.00000 0.00106 0.00105 1.86916 A2 1.89804 0.00029 0.00000 -0.00063 -0.00049 1.89755 A3 1.92055 -0.00095 0.00000 -0.00071 -0.00085 1.91970 A4 1.89589 0.00179 0.00000 0.00336 0.00326 1.89916 A5 1.91676 0.00321 0.00000 0.00324 0.00343 1.92019 A6 1.96191 -0.00371 0.00000 -0.00597 -0.00606 1.95584 A7 1.90448 0.00383 0.00000 -0.00039 -0.00036 1.90411 A8 1.87981 0.00067 0.00000 0.00171 0.00168 1.88149 A9 1.98412 -0.00733 0.00000 -0.00302 -0.00302 1.98109 A10 1.87114 -0.00109 0.00000 0.00048 0.00048 1.87162 A11 1.91430 0.00006 0.00000 -0.00087 -0.00103 1.91327 A12 1.90644 0.00418 0.00000 0.00233 0.00249 1.90892 A13 1.91017 -0.00099 0.00000 -0.00090 -0.00075 1.90942 A14 1.91033 0.00366 0.00000 0.00044 0.00067 1.91100 A15 1.95510 -0.00445 0.00000 0.00061 -0.00004 1.95506 A16 1.87009 -0.00069 0.00000 0.00021 0.00011 1.87020 A17 1.91303 0.00289 0.00000 -0.00062 -0.00039 1.91264 A18 1.90316 -0.00025 0.00000 0.00025 0.00042 1.90358 A19 1.89850 -0.00007 0.00000 0.00049 0.00037 1.89886 A20 1.90645 -0.00266 0.00000 -0.00096 -0.00110 1.90535 A21 1.97227 0.00455 0.00000 0.00121 0.00166 1.97393 A22 1.86572 0.00069 0.00000 -0.00042 -0.00035 1.86537 A23 1.90973 -0.00364 0.00000 -0.00031 -0.00048 1.90925 A24 1.90815 0.00092 0.00000 -0.00011 -0.00020 1.90795 A25 1.90683 0.00399 0.00000 -0.00106 -0.00093 1.90589 A26 1.92378 -0.00011 0.00000 0.00047 0.00058 1.92436 A27 1.95066 -0.00651 0.00000 0.00117 0.00076 1.95142 A28 1.86590 -0.00102 0.00000 -0.00017 -0.00024 1.86567 A29 1.90442 0.00061 0.00000 -0.00142 -0.00131 1.90310 A30 1.91021 0.00329 0.00000 0.00094 0.00107 1.91127 A31 1.90724 0.00052 0.00000 0.00009 0.00014 1.90738 A32 1.90483 -0.00020 0.00000 -0.00102 -0.00104 1.90379 A33 1.95432 -0.00046 0.00000 0.00211 0.00205 1.95637 A34 1.86585 -0.00008 0.00000 -0.00045 -0.00046 1.86539 A35 1.90840 0.00212 0.00000 -0.00025 -0.00023 1.90818 A36 1.92104 -0.00187 0.00000 -0.00059 -0.00058 1.92046 A37 1.90717 -0.00103 0.00000 -0.00132 -0.00133 1.90583 A38 1.91254 0.00273 0.00000 0.00149 0.00143 1.91398 A39 1.96731 -0.00286 0.00000 -0.00042 -0.00030 1.96701 A40 1.86604 -0.00043 0.00000 -0.00003 -0.00001 1.86603 A41 1.89494 0.00047 0.00000 -0.00106 -0.00112 1.89382 A42 1.91301 0.00121 0.00000 0.00131 0.00131 1.91432 A43 1.90969 0.00070 0.00000 0.00303 0.00307 1.91277 A44 1.90442 -0.00037 0.00000 -0.00340 -0.00335 1.90107 A45 1.95800 -0.00056 0.00000 0.00057 0.00039 1.95839 A46 1.87008 -0.00008 0.00000 0.00001 -0.00001 1.87006 A47 1.91493 0.00200 0.00000 0.00228 0.00231 1.91723 A48 1.90460 -0.00170 0.00000 -0.00257 -0.00250 1.90210 A49 1.91519 0.00291 0.00000 -0.00028 -0.00045 1.91474 A50 1.90909 0.00374 0.00000 0.00330 0.00327 1.91236 A51 1.97382 -0.01134 0.00000 -0.00679 -0.00647 1.96735 A52 1.87299 -0.00171 0.00000 0.00102 0.00106 1.87406 A53 1.90155 0.00289 0.00000 -0.00146 -0.00156 1.89999 A54 1.88836 0.00393 0.00000 0.00464 0.00454 1.89290 A55 1.90242 0.00400 0.00000 0.00467 0.00454 1.90695 A56 1.89796 0.00238 0.00000 0.00007 0.00014 1.89810 A57 1.94551 -0.01114 0.00000 -0.01088 -0.01081 1.93470 A58 1.87075 -0.00147 0.00000 0.00186 0.00186 1.87261 A59 1.92075 0.00379 0.00000 0.00368 0.00372 1.92447 A60 1.92471 0.00283 0.00000 0.00111 0.00101 1.92572 A61 2.09926 -0.00712 0.00000 -0.00003 0.00023 2.09949 A62 2.01916 -0.01353 0.00000 0.01666 0.01728 2.03644 A63 1.97482 0.01639 0.00000 -0.00578 -0.00666 1.96816 A64 2.09635 -0.00436 0.00000 -0.01432 -0.01473 2.08162 A65 2.09491 0.00095 0.00000 0.00659 0.00679 2.10170 A66 2.09027 0.00379 0.00000 0.00844 0.00858 2.09885 A67 1.62937 -0.08352 0.00000 -0.06656 -0.06837 1.56100 A68 2.03536 0.00321 0.00000 -0.00869 -0.00878 2.02659 A69 1.92229 0.01572 0.00000 -0.00015 -0.00059 1.92170 A70 2.01916 -0.02809 0.00000 -0.02767 -0.02782 1.99134 A71 2.13332 0.01203 0.00000 0.01445 0.01438 2.14770 A72 2.13022 0.01544 0.00000 0.01263 0.01265 2.14287 A73 1.91141 0.01511 0.00000 -0.00133 -0.00263 1.90878 A74 2.11515 -0.01509 0.00000 0.00078 0.00114 2.11628 A75 2.17839 -0.00697 0.00000 0.00766 0.00839 2.18678 A76 2.11263 -0.00238 0.00000 0.00518 0.00532 2.11795 A77 2.11896 0.00116 0.00000 0.00312 0.00356 2.12251 A78 2.04575 0.00161 0.00000 -0.00990 -0.01061 2.03514 D1 2.96521 0.00074 0.00000 -0.01425 -0.01428 2.95093 D2 0.93954 -0.00035 0.00000 -0.01554 -0.01556 0.92397 D3 -1.17525 -0.00142 0.00000 -0.01777 -0.01796 -1.19321 D4 0.93783 0.00017 0.00000 -0.01699 -0.01703 0.92080 D5 -1.08784 -0.00091 0.00000 -0.01828 -0.01832 -1.10616 D6 3.08056 -0.00199 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-1.18443 -0.00239 0.00000 -0.00873 -0.00873 -1.19316 D62 0.85652 -0.00229 0.00000 -0.00894 -0.00892 0.84760 D63 2.96927 -0.00505 0.00000 -0.01414 -0.01410 2.95517 D64 2.98326 0.00044 0.00000 -0.00606 -0.00608 2.97718 D65 -1.25898 0.00054 0.00000 -0.00627 -0.00627 -1.26524 D66 0.85377 -0.00223 0.00000 -0.01147 -0.01144 0.84233 D67 0.95067 0.00002 0.00000 -0.00616 -0.00615 0.94452 D68 2.99163 0.00012 0.00000 -0.00637 -0.00634 2.98528 D69 -1.17881 -0.00264 0.00000 -0.01156 -0.01152 -1.19033 D70 0.48496 0.00051 0.00000 0.02409 0.02409 0.50905 D71 2.53530 0.00233 0.00000 0.02710 0.02705 2.56234 D72 -1.64209 0.00247 0.00000 0.03083 0.03083 -1.61126 D73 -1.64154 -0.00141 0.00000 0.01824 0.01828 -1.62326 D74 0.40880 0.00041 0.00000 0.02125 0.02123 0.43003 D75 2.51460 0.00055 0.00000 0.02498 0.02501 2.53962 D76 2.59760 -0.00148 0.00000 0.01842 0.01842 2.61603 D77 -1.63524 0.00034 0.00000 0.02142 0.02138 -1.61386 D78 0.47056 0.00048 0.00000 0.02516 0.02516 0.49572 D79 3.09421 -0.00158 0.00000 -0.00962 -0.00970 3.08451 D80 -1.15493 0.00020 0.00000 -0.00479 -0.00488 -1.15981 D81 0.97062 -0.00182 0.00000 -0.01035 -0.01041 0.96021 D82 0.95953 0.00027 0.00000 -0.00363 -0.00368 0.95585 D83 2.99357 0.00204 0.00000 0.00121 0.00114 2.99472 D84 -1.16406 0.00003 0.00000 -0.00435 -0.00439 -1.16845 D85 -1.07144 -0.00140 0.00000 -0.00659 -0.00658 -1.07802 D86 0.96261 0.00037 0.00000 -0.00175 -0.00176 0.96085 D87 3.08816 -0.00165 0.00000 -0.00731 -0.00729 3.08087 D88 1.16126 0.00138 0.00000 0.02150 0.02134 1.18260 D89 -1.31387 0.00194 0.00000 0.00668 0.00645 -1.30742 D90 -0.95167 0.00115 0.00000 0.02032 0.02027 -0.93140 D91 2.85638 0.00170 0.00000 0.00550 0.00538 2.86177 D92 -3.01195 -0.00111 0.00000 0.01510 0.01506 -2.99689 D93 0.79611 -0.00055 0.00000 0.00027 0.00017 0.79628 D94 -3.06545 -0.02444 0.00000 -0.04413 -0.04401 -3.10946 D95 0.01422 -0.01725 0.00000 -0.03066 -0.03031 -0.01609 D96 -0.57474 -0.03527 0.00000 -0.02179 -0.02129 -0.59603 D97 2.50494 -0.02808 0.00000 -0.00832 -0.00760 2.49733 D98 -2.57102 0.02788 0.00000 0.08358 0.08323 -2.48779 D99 -0.57210 -0.00125 0.00000 0.04241 0.04278 -0.52932 D100 1.19007 0.03634 0.00000 0.06839 0.06767 1.25774 D101 -3.09420 0.00721 0.00000 0.02722 0.02723 -3.06697 D102 -0.11237 -0.01840 0.00000 -0.02480 -0.02402 -0.13639 D103 3.06195 0.00252 0.00000 -0.00473 -0.00398 3.05797 D104 3.09098 -0.02547 0.00000 -0.03817 -0.03763 3.05335 D105 -0.01789 -0.00455 0.00000 -0.01811 -0.01758 -0.03547 D106 -1.28612 -0.03791 0.00000 -0.07337 -0.07257 -1.35869 D107 2.25154 -0.02032 0.00000 -0.09221 -0.09140 2.16014 D108 2.90320 -0.00765 0.00000 -0.03332 -0.03333 2.86987 D109 0.15768 0.00994 0.00000 -0.05217 -0.05217 0.10552 D110 3.02075 0.02298 0.00000 0.01456 0.01509 3.03583 D111 -0.00639 0.01916 0.00000 0.02997 0.03065 0.02426 D112 -0.15351 0.00203 0.00000 -0.00542 -0.00486 -0.15836 D113 3.10254 -0.00178 0.00000 0.00998 0.01070 3.11325 D114 -2.24786 0.03921 0.00000 0.06819 0.06861 -2.17926 D115 0.77883 0.04279 0.00000 0.05287 0.05312 0.83195 D116 0.48005 0.01886 0.00000 0.08584 0.08621 0.56626 D117 -2.77644 0.02245 0.00000 0.07052 0.07072 -2.70572 Item Value Threshold Converged? Maximum Force 0.083524 0.000450 NO RMS Force 0.012108 0.000300 NO Maximum Displacement 0.257041 0.001800 NO RMS Displacement 0.040510 0.001200 NO Predicted change in Energy=-3.092955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:16:12 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438417 1.540359 1.754892 2 1 0 -0.586080 0.495272 1.368457 3 1 0 -1.378903 1.826810 2.301242 4 6 0 -0.254113 2.478074 0.569767 5 1 0 -0.306462 3.539631 0.929904 6 1 0 -1.117977 2.321127 -0.129596 7 6 0 1.048472 2.257518 -0.180740 8 1 0 1.408063 1.209190 -0.003384 9 1 0 0.868061 2.363397 -1.282654 10 6 0 2.122461 3.242042 0.242499 11 1 0 2.184434 3.250147 1.365456 12 1 0 1.820833 4.274988 -0.074508 13 6 0 3.488029 2.918260 -0.335219 14 1 0 3.578873 3.384952 -1.350932 15 1 0 3.598228 1.810530 -0.474353 16 6 0 4.612532 3.433321 0.549832 17 1 0 5.541379 3.557594 -0.066173 18 1 0 4.338941 4.450677 0.935567 19 6 0 4.900229 2.497883 1.709264 20 1 0 3.958070 1.948366 1.983622 21 1 0 5.648974 1.724527 1.393483 22 6 0 5.407294 3.228000 2.938715 23 1 0 6.430896 3.639513 2.736320 24 1 0 4.734399 4.101980 3.146389 25 6 0 5.444953 2.331021 4.164523 26 1 0 5.612598 1.266972 3.849812 27 1 0 6.306810 2.626412 4.820244 28 6 0 4.166246 2.405298 4.986885 29 1 0 4.232419 1.677910 5.842174 30 1 0 4.080702 3.434802 5.429703 31 6 0 2.982313 2.105423 4.148843 32 6 0 2.779974 0.765267 3.615862 33 6 0 2.524366 3.213592 3.171835 34 6 0 1.627541 0.504530 2.759615 35 1 0 3.494480 -0.012389 3.813543 36 6 0 1.075916 2.843893 3.455018 37 1 0 2.715176 4.227699 3.481833 38 6 0 0.714764 1.579374 2.678107 39 1 0 1.460114 -0.437921 2.274444 40 1 0 0.374892 3.573276 3.812486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123986 0.000000 3 H 1.124751 1.808770 0.000000 4 C 1.522433 2.163242 2.165019 0.000000 5 H 2.166819 3.088469 2.442223 1.122204 0.000000 6 H 2.150046 2.420914 2.494275 1.122498 1.807166 7 C 2.543979 2.859595 3.498270 1.519419 2.170988 8 H 2.571128 2.523537 3.668778 2.168271 3.039996 9 H 3.407486 3.554266 4.263928 2.168844 2.767389 10 C 3.426537 4.018548 4.301262 2.517708 2.541800 11 H 3.155057 3.907058 3.949551 2.678755 2.545206 12 H 3.991130 4.707615 4.677187 2.819466 2.464747 13 C 4.656624 5.037038 5.641738 3.875098 4.047814 14 H 5.402527 5.752580 6.351829 4.382156 4.507989 15 H 4.619202 4.757551 5.698774 4.046768 4.495368 16 C 5.526985 6.027259 6.445588 4.959549 4.934800 17 H 6.568370 6.998696 7.516021 5.929377 5.932094 18 H 5.653706 6.331544 6.437661 5.012096 4.733899 19 C 5.424027 5.850315 6.342576 5.278833 5.366775 20 H 4.421299 4.810323 5.347797 4.474602 4.672117 21 H 6.100890 6.355124 7.086998 6.007726 6.243134 22 C 6.198540 6.771562 6.958604 6.182704 6.064606 23 H 7.249629 7.809946 8.029206 7.122657 6.976038 24 H 5.937692 6.669099 6.577471 5.844767 5.535280 25 C 6.406677 6.896471 7.091618 6.739677 6.708373 26 H 6.409229 6.721328 7.182797 6.829624 6.980409 27 H 7.488256 7.998033 8.127417 7.818841 7.726842 28 C 5.691820 6.271030 6.188376 6.249464 6.144178 29 H 6.208180 6.680622 6.636814 6.969039 6.942467 30 H 6.124996 6.849336 6.494627 6.582167 6.285411 31 C 4.213276 4.801725 4.744624 4.839743 4.820225 32 C 3.797633 4.056359 4.489026 4.627968 4.943436 33 C 3.685854 4.507362 4.232801 3.877073 3.625761 34 C 2.520038 2.614484 3.316208 3.497276 4.037332 35 H 4.702845 4.784050 5.423981 5.547652 5.948057 36 C 2.623515 3.554151 2.896859 3.198043 2.961625 37 H 4.488793 5.412547 4.890761 4.511983 4.014483 38 C 1.477726 2.140714 2.141656 2.488269 2.818107 39 H 2.790690 2.424577 3.631768 3.787813 4.555162 40 H 3.004648 4.046091 2.899965 3.479992 2.962205 6 7 8 9 10 6 H 0.000000 7 C 2.167986 0.000000 8 H 2.762827 1.122386 0.000000 9 H 2.296884 1.121594 1.805638 0.000000 10 C 3.389245 1.517192 2.168711 2.161395 0.000000 11 H 3.742216 2.160196 2.577204 3.087337 1.124695 12 H 3.529478 2.162872 3.094278 2.453889 1.121807 13 C 4.649101 2.532169 2.712432 2.840729 1.517685 14 H 4.968279 3.007223 3.355926 2.897713 2.163466 15 H 4.756276 2.605237 2.319535 2.900487 2.177382 16 C 5.876847 3.823450 3.939724 4.303929 2.516246 17 H 6.773471 4.678626 4.754287 4.974519 3.447297 18 H 5.953781 4.108926 4.469777 4.617818 2.618000 19 C 6.295352 4.297199 4.097452 5.022752 3.228183 20 H 5.510979 3.639477 3.316188 4.515414 2.841578 21 H 6.961848 4.891510 4.494678 5.516067 4.007981 22 C 7.267470 5.447216 5.359607 6.258764 4.249695 23 H 8.181510 6.276117 6.216213 6.980384 4.993971 24 H 6.939296 5.296970 5.417916 6.130878 3.999286 25 C 7.842934 6.181889 5.909859 7.114824 5.220267 26 H 7.889713 6.169098 5.703382 7.074955 5.393947 27 H 8.928694 7.266088 7.019517 8.178908 6.232457 28 C 7.355847 6.037111 5.825893 7.084271 5.233202 29 H 8.043787 6.837321 6.509012 7.908980 6.185046 30 H 7.692356 6.485174 6.450951 7.518291 5.547878 31 C 5.929920 4.744277 4.530175 5.834190 4.158218 32 C 5.625227 4.431603 3.895915 5.495898 4.236309 33 C 4.996259 3.785776 3.917368 4.827903 2.956915 34 C 4.380119 3.471884 2.859874 4.513551 3.751639 35 H 6.501416 5.204780 4.518221 6.205938 5.022561 36 C 4.235081 3.682843 3.839677 4.766510 3.402067 37 H 5.600937 4.480397 4.792356 5.439466 3.437458 38 C 3.433997 2.957068 2.794297 4.040522 3.267761 39 H 4.476417 3.669165 2.811439 4.566274 4.255542 40 H 4.397334 4.258026 4.606214 5.259988 3.988548 11 12 13 14 15 11 H 0.000000 12 H 1.804439 0.000000 13 C 2.168364 2.165230 0.000000 14 H 3.056370 2.347792 1.121485 0.000000 15 H 2.730606 3.064729 1.121859 1.802102 0.000000 16 C 2.567966 2.981909 1.520891 2.164185 2.170534 17 H 3.662399 3.789088 2.167344 2.351986 2.644746 18 H 2.503592 2.718820 2.165005 2.634682 3.083327 19 C 2.838951 3.977766 2.520106 3.449300 2.633599 20 H 2.285289 3.770524 2.557079 3.650592 2.487996 21 H 3.785675 4.828510 3.013816 3.817609 2.775206 22 C 3.586427 4.799833 3.807644 4.665707 4.114726 23 H 4.479209 5.436659 4.314513 4.990437 4.655922 24 H 3.224850 4.346605 3.882811 4.698433 4.432991 25 C 4.394377 5.906152 4.941869 5.917201 5.020008 26 H 4.675181 6.231045 4.975442 5.972405 4.801203 27 H 5.414664 6.841081 5.882983 6.789730 6.002903 28 C 4.213798 5.883401 5.389610 6.439927 5.522818 29 H 5.167898 6.896933 6.344506 7.421718 6.349670 30 H 4.488656 6.009097 5.818281 6.799362 6.142387 31 C 3.113559 4.888021 4.585113 5.678082 4.673356 32 C 3.404941 5.182367 4.554971 5.671864 4.300230 33 C 1.838449 3.487157 3.649012 4.647233 4.051722 34 C 3.129253 4.720802 4.343444 5.385270 4.005970 35 H 4.284098 6.024918 5.079465 6.182302 4.660456 36 C 2.400027 3.880785 4.493297 5.445613 4.782244 37 H 2.390888 3.667376 4.108749 4.981146 4.719523 38 C 2.583500 4.008319 4.308567 5.262737 4.278529 39 H 3.866879 5.278183 4.710279 5.678632 4.145233 40 H 3.060525 4.206170 5.227248 6.079626 5.645720 16 17 18 19 20 16 C 0.000000 17 H 1.121456 0.000000 18 H 1.121898 1.801926 0.000000 19 C 1.517266 2.164772 2.174179 0.000000 20 H 2.165448 3.049286 2.739533 1.124680 0.000000 21 H 2.169317 2.345700 3.059046 1.121792 1.804861 22 C 2.525978 3.025882 2.578550 1.517147 2.156366 23 H 2.851262 2.941415 2.876973 2.168204 3.088917 24 H 2.684039 3.356804 2.272820 2.160083 2.567639 25 C 3.869623 4.405970 4.017756 2.520489 2.667129 26 H 4.072231 4.537286 4.500111 2.569934 2.585426 27 H 4.664557 5.032897 4.721352 3.416605 3.744697 28 C 4.576401 5.362106 4.541649 3.360075 3.044949 29 H 5.588813 6.336810 5.636876 4.266061 3.877736 30 H 4.908766 5.687997 4.614753 3.923150 3.754997 31 C 4.168190 5.140427 4.203070 3.127934 2.380116 32 C 4.458399 5.383292 4.816285 3.336548 2.334918 33 C 3.359109 4.439077 3.134318 2.880291 2.251256 34 C 4.729813 5.711778 5.123565 3.973308 2.849244 35 H 4.875938 5.655685 5.377250 3.564490 2.721780 36 C 4.614671 5.731364 4.424559 4.218146 3.357646 37 H 3.581567 4.585283 3.028168 3.302836 2.997463 38 C 4.812408 5.894120 4.941203 4.393226 3.337289 39 H 5.281907 6.172468 5.829119 4.557715 3.466804 40 H 5.349961 6.460405 4.975960 5.104771 4.338691 21 22 23 24 25 21 H 0.000000 22 C 2.169465 0.000000 23 H 2.466128 1.121637 0.000000 24 H 3.092154 1.122390 1.805585 0.000000 25 C 2.843963 1.519406 2.173477 2.162818 0.000000 26 H 2.498846 2.172068 2.745620 3.050133 1.122207 27 H 3.604003 2.170527 2.320455 2.729756 1.122508 28 C 3.946451 2.532201 3.423007 2.566896 1.522133 29 H 4.669010 3.494737 4.281065 3.659967 2.170554 30 H 4.655705 2.829777 3.580451 2.466975 2.163376 31 C 3.853333 2.933449 4.030060 2.839183 2.473001 32 C 3.753706 3.664204 4.729071 3.895360 3.139223 33 C 3.891404 2.892374 3.953740 2.382042 3.208455 34 C 4.418895 4.662177 5.735929 4.769047 4.458976 35 H 3.676332 3.863198 4.808258 4.348624 3.069055 36 C 5.139627 4.378921 5.461260 3.881048 4.455886 37 H 4.385687 2.922649 3.835144 2.050753 3.393396 38 C 5.100761 4.980535 6.076326 4.768679 5.014887 39 H 4.795709 5.427749 6.445734 5.664975 5.207531 40 H 6.089777 5.119352 6.151237 4.441679 5.231887 26 27 28 29 30 26 H 0.000000 27 H 1.808797 0.000000 28 C 2.163482 2.158397 0.000000 29 H 2.458307 2.499419 1.124718 0.000000 30 H 3.089053 2.445505 1.123959 1.811027 0.000000 31 C 2.776836 3.431398 1.481194 2.147766 2.148094 32 C 2.886208 4.165689 2.547774 2.810512 3.479702 33 C 3.712972 4.167603 2.577502 3.522282 2.751196 34 C 4.201253 5.535714 3.875393 4.202901 4.661959 35 H 2.474774 3.985715 2.770056 2.741717 3.852111 36 C 4.819131 5.410489 3.476941 4.125717 3.643802 37 H 4.158891 4.153950 2.773434 3.791393 2.507497 38 C 5.045718 6.079147 4.233832 4.732328 4.726884 39 H 4.757265 6.273890 4.771203 4.989100 5.641022 40 H 5.723111 6.090959 4.137360 4.753163 4.045688 31 32 33 34 35 31 C 0.000000 32 C 1.456374 0.000000 33 C 1.546706 2.501358 0.000000 34 C 2.515595 1.459193 2.883269 0.000000 35 H 2.204511 1.074405 3.429266 2.205319 0.000000 36 C 2.158954 2.692651 1.521473 2.502098 3.759832 37 H 2.240608 3.465631 1.077460 3.945445 4.323852 38 C 2.753466 2.409823 2.487790 1.412479 3.398492 39 H 3.507002 2.233629 3.907876 1.073143 2.586223 40 H 3.011042 3.702431 2.271574 3.477768 4.752770 36 37 38 39 40 36 C 0.000000 37 H 2.145417 0.000000 38 C 1.527426 3.414857 0.000000 39 H 3.508799 4.980059 2.188143 0.000000 40 H 1.072948 2.452454 2.319046 4.430912 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7614806 0.4804789 0.3434844 Leave Link 202 at Tue Nov 17 13:16:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:16:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 562.439966686 ECS= 6.294488699 EG= 0.729231801 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.463687185 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.9035386937 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 Leave Link 301 at Tue Nov 17 13:16:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:16:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:16:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:16:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.158753585089471 DIIS: error= 8.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.158753585089471 IErMin= 1 ErrMin= 8.36D-03 ErrMax= 8.36D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.09D-03 MaxDP=2.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.150253599477765 Delta-E= -0.008499985612 Rises=F Damp=F DIIS: error= 4.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.150253599477765 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 4.08D-03 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: -0.537D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.515D+00 0.152D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=8.47D-04 MaxDP=1.96D-02 DE=-8.50D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147850952728504 Delta-E= -0.002402646749 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147850952728504 IErMin= 3 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.261D+00-0.910D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.900D+00 0.164D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.38D-04 MaxDP=8.34D-03 DE=-2.40D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147428493071288 Delta-E= -0.000422459657 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147428493071288 IErMin= 4 ErrMin= 3.41D-04 ErrMax= 3.41D-04 EMaxC= 1.00D-01 BMatC= 8.08D-06 BMatP= 3.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: -0.102D+00 0.396D+00-0.106D+01 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.395D+00-0.105D+01 0.176D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=4.57D-03 DE=-4.22D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147270663195400 Delta-E= -0.000157829876 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147270663195400 IErMin= 5 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 8.08D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.772D-02 0.205D-01 0.688D-01-0.834D+00 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.771D-02 0.205D-01 0.686D-01-0.832D+00 0.175D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=3.83D-03 DE=-1.58D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147195023576728 Delta-E= -0.000075639619 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147195023576728 IErMin= 6 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.804D-02-0.318D-01 0.932D-01-0.138D+00-0.447D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.803D-02-0.318D-01 0.931D-01-0.138D+00-0.447D+00 0.152D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=2.41D-03 DE=-7.56D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147169326182279 Delta-E= -0.000025697394 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147169326182279 IErMin= 7 ErrMin= 5.22D-05 ErrMax= 5.22D-05 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-02-0.160D-01 0.485D-01-0.224D-01-0.170D+00-0.192D+00 Coeff-Com: 0.135D+01 Coeff: 0.362D-02-0.160D-01 0.485D-01-0.224D-01-0.170D+00-0.192D+00 Coeff: 0.135D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=1.38D-03 DE=-2.57D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147162686272964 Delta-E= -0.000006639909 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147162686272964 IErMin= 8 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 8.92D-08 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-03-0.325D-02 0.620D-02 0.119D-01 0.628D-02-0.154D+00 Coeff-Com: -0.112D+00 0.124D+01 Coeff: 0.868D-03-0.325D-02 0.620D-02 0.119D-01 0.628D-02-0.154D+00 Coeff: -0.112D+00 0.124D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=5.31D-04 DE=-6.64D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147161687774656 Delta-E= -0.000000998498 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147161687774656 IErMin= 9 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 8.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.588D-03-0.255D-02 0.590D-02 0.361D-02 0.128D-01 Coeff-Com: -0.785D-01-0.168D+00 0.123D+01 Coeff: -0.101D-03 0.588D-03-0.255D-02 0.590D-02 0.361D-02 0.128D-01 Coeff: -0.785D-01-0.168D+00 0.123D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=1.27D-04 DE=-9.98D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147161584023820 Delta-E= -0.000000103751 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147161584023820 IErMin=10 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.600D-03-0.147D-02 0.203D-02-0.166D-02-0.328D-03 Coeff-Com: 0.175D-01 0.174D-02-0.372D+00 0.135D+01 Coeff: -0.167D-03 0.600D-03-0.147D-02 0.203D-02-0.166D-02-0.328D-03 Coeff: 0.175D-01 0.174D-02-0.372D+00 0.135D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=3.20D-05 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147161570117646 Delta-E= -0.000000013906 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147161570117646 IErMin=11 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-05-0.461D-04 0.211D-03-0.279D-03 0.618D-03 0.410D-03 Coeff-Com: -0.829D-02-0.278D-02 0.127D+00-0.719D+00 0.160D+01 Coeff: 0.742D-05-0.461D-04 0.211D-03-0.279D-03 0.618D-03 0.410D-03 Coeff: -0.829D-02-0.278D-02 0.127D+00-0.719D+00 0.160D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.65D-05 DE=-1.39D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147161567379953 Delta-E= -0.000000002738 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147161567379953 IErMin=12 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-06 0.706D-05-0.180D-04 0.122D-03-0.350D-03-0.264D-03 Coeff-Com: 0.152D-02-0.726D-03-0.174D-01 0.124D+00-0.538D+00 0.143D+01 Coeff: -0.524D-06 0.706D-05-0.180D-04 0.122D-03-0.350D-03-0.264D-03 Coeff: 0.152D-02-0.726D-03-0.174D-01 0.124D+00-0.538D+00 0.143D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=5.66D-06 DE=-2.74D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147161567071294 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147161567071294 IErMin=13 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.435D-04 0.100D-03-0.122D-03 0.178D-04 0.536D-04 Coeff-Com: -0.285D-03 0.464D-03 0.243D-02-0.129D-01 0.620D-01-0.392D+00 Coeff-Com: 0.134D+01 Coeff: 0.116D-04-0.435D-04 0.100D-03-0.122D-03 0.178D-04 0.536D-04 Coeff: -0.285D-03 0.464D-03 0.243D-02-0.129D-01 0.620D-01-0.392D+00 Coeff: 0.134D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.84D-06 DE=-3.09D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.147161567047306 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.147161567047306 IErMin=14 ErrMin= 5.12D-08 ErrMax= 5.12D-08 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-05-0.980D-05 0.153D-04 0.247D-05-0.308D-04-0.133D-04 Coeff-Com: 0.651D-04 0.921D-05-0.599D-03 0.402D-02-0.106D-01 0.546D-01 Coeff-Com: -0.411D+00 0.136D+01 Coeff: 0.290D-05-0.980D-05 0.153D-04 0.247D-05-0.308D-04-0.133D-04 Coeff: 0.651D-04 0.921D-05-0.599D-03 0.402D-02-0.106D-01 0.546D-01 Coeff: -0.411D+00 0.136D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=5.97D-07 DE=-2.40D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.147161567042645 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.147161567042645 IErMin=15 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 3.14D-14 BMatP= 2.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-06-0.334D-05 0.835D-05-0.139D-04 0.112D-04 0.255D-05 Coeff-Com: -0.907D-05-0.453D-05 0.975D-04-0.713D-03 0.303D-02-0.157D-01 Coeff-Com: 0.106D+00-0.565D+00 0.147D+01 Coeff: 0.872D-06-0.334D-05 0.835D-05-0.139D-04 0.112D-04 0.255D-05 Coeff: -0.907D-05-0.453D-05 0.975D-04-0.713D-03 0.303D-02-0.157D-01 Coeff: 0.106D+00-0.565D+00 0.147D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.10D-07 DE=-4.66D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.147161567042872 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.147161567042645 IErMin=16 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 3.49D-15 BMatP= 3.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.62D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.163D-06-0.957D-06 0.143D-05-0.804D-06-0.156D-05 0.465D-05 Coeff-Com: 0.199D-05-0.349D-04 0.168D-03-0.783D-03 0.484D-02-0.314D-01 Coeff-Com: 0.173D+00-0.681D+00 0.154D+01 Coeff: 0.163D-06-0.957D-06 0.143D-05-0.804D-06-0.156D-05 0.465D-05 Coeff: 0.199D-05-0.349D-04 0.168D-03-0.783D-03 0.484D-02-0.314D-01 Coeff: 0.173D+00-0.681D+00 0.154D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=9.88D-08 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.44D-09 MaxDP=9.88D-08 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147161567043 A.U. after 17 cycles Convg = 0.4435D-08 -V/T = 1.0010 KE=-1.434988679156D+02 PE=-1.111382008210D+03 EE= 5.981244989986D+02 Leave Link 502 at Tue Nov 17 13:16:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:16:14 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:16:15 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.2007549836 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:16:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.412D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:16:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:16:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.872207812431 Leave Link 401 at Tue Nov 17 13:16:16 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:16:18 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.001123 CU -0.001808 UV -0.001097 TOTAL -230.527968 ITN= 1 MaxIt= 64 E= -230.5239389389 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5292774474 DE=-5.34D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5306927031 DE=-1.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5311224369 DE=-4.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5313088124 DE=-1.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5313937742 DE=-8.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5314385738 DE=-4.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5314636662 DE=-2.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5314779976 DE=-1.43D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5314863489 DE=-8.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5314912840 DE=-4.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5314942293 DE=-2.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5314960067 DE=-1.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5314970883 DE=-1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5314977533 DE=-6.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5314981658 DE=-4.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5314984244 DE=-2.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5314985881 DE=-1.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5314986927 DE=-1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5314987602 DE=-6.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5314988042 DE=-4.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5314988332 DE=-2.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5314988524 DE=-1.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5314988652 DE=-1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5314988739 DE=-8.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5874067102 ( 1) 0.8181402 ( 14)-0.2494453 ( 11)-0.1941850 ( 13) 0.1898268 ( 4) 0.1617306 ( 5) 0.1592361 ( 22)-0.1434609 ( 47)-0.1352782 ( 9) 0.1166671 ( 2) 0.1048829 ( 17) 0.0853438 ( 52) 0.0820332 ( 101)-0.0810110 ( 6) 0.0700506 ( 67) 0.0687443 ( 58) 0.0581873 ( 73) 0.0523493 ( 28) 0.0519759 ( 125)-0.0491476 ( 37) 0.0485092 ( 41) 0.0453391 ( 69)-0.0431152 ( 32) 0.0400918 ( 31)-0.0372031 ( 80)-0.0365185 ( 88)-0.0363909 ( 36) 0.0350251 ( 29)-0.0343622 ( 59)-0.0342553 ( 158) 0.0315311 ( 30) 0.0299774 ( 123) 0.0289422 ( 162) 0.0286324 ( 160)-0.0275086 ( 57) 0.0262459 ( 33) 0.0245347 ( 19) 0.0238923 ( 48)-0.0238640 ( 21) 0.0233185 ( 3)-0.0221131 ( 65)-0.0219586 ( 45)-0.0219453 ( 108) 0.0213524 ( 91)-0.0209543 ( 137)-0.0206094 ( 132) 0.0205130 ( 40)-0.0203714 ( 24) 0.0201426 ( 8)-0.0187715 ( 38) 0.0187190 ( ( 2) EIGENVALUE -230.5314988797 ( 9) 0.7943506 ( 20)-0.2409302 ( 22)-0.2172112 ( 2) 0.1814090 ( 7) 0.1605791 ( 13)-0.1492928 ( 64)-0.1462331 ( 23)-0.1289318 ( 5)-0.1238111 ( 6) 0.1172630 ( 1)-0.0983094 ( 38) 0.0980216 ( 152)-0.0813090 ( 21) 0.0798526 ( 78) 0.0752257 ( 53) 0.0711997 ( 68) 0.0704150 ( 131) 0.0693820 ( 17)-0.0553672 ( 11) 0.0545727 ( 106) 0.0543283 ( 52)-0.0518184 ( 45)-0.0513879 ( 109)-0.0496960 ( 19) 0.0489056 ( 33) 0.0473573 ( 96) 0.0464070 ( 14) 0.0438990 ( 26) 0.0434118 ( 36) 0.0392355 ( 48)-0.0385165 ( 8)-0.0384768 ( 166) 0.0380812 ( 32)-0.0353181 ( 81) 0.0353022 ( 105) 0.0337180 ( 75) 0.0313410 ( 77)-0.0305231 ( 30)-0.0295979 ( 128)-0.0292109 ( 154) 0.0285202 ( 108) 0.0282127 ( 66)-0.0278137 ( 15)-0.0271604 ( 100)-0.0267365 ( 59) 0.0261562 ( 88) 0.0253699 ( 44)-0.0250418 ( 46)-0.0244649 ( 169) 0.0243544 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189220D+01 2 -0.784960D-03 0.102475D+01 3 -0.151730D-01 -0.140165D+00 0.170265D+01 4 0.598537D-01 0.336293D+00 -0.311769D+00 0.281591D+00 5 -0.372331D-01 0.267751D+00 -0.260561D+00 -0.285400D-01 0.986443D+00 6 -0.232258D-02 0.659625D-01 0.614226D-01 -0.541485D-02 -0.321052D-01 6 6 0.112367D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192066D+01 2 0.784736D-03 0.174092D+01 3 0.151730D-01 0.140164D+00 0.171229D+01 4 -0.598538D-01 -0.336293D+00 0.311769D+00 0.236301D+00 5 0.372332D-01 -0.267752D+00 0.260561D+00 0.285401D-01 0.305763D+00 6 0.232260D-02 -0.659624D-01 -0.614225D-01 0.541466D-02 0.321052D-01 6 6 0.840600D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190643D+01 2 -0.111947D-06 0.138284D+01 3 0.384787D-08 -0.190052D-06 0.170747D+01 4 -0.459552D-07 -0.189302D-07 -0.231436D-06 0.258946D+00 5 0.193604D-07 -0.435525D-06 0.938035D-07 0.444241D-07 0.646103D+00 6 0.106944D-07 0.339610D-07 0.183585D-07 -0.913676D-07 0.111830D-07 6 6 0.982134D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:21:46 2009, MaxMem= 104857600 cpu: 328.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:21:47 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:21:47 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0559078 Derivative Coupling -0.0049443515 -0.0043983984 0.0056098736 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0046975671 -0.0040005165 -0.0013132966 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0142050713 0.0522207954 -0.0090505140 -0.0252050858 -0.0276181971 -0.0207976491 0.0296856236 -0.0257449903 0.0427662129 0.0361241287 -0.0111770135 0.0129914594 0.0018044070 0.0015683237 -0.0024125145 -0.0464931753 -0.0280309162 -0.0293790313 0.0030856713 -0.0001406110 -0.0010866730 -0.0142180965 0.0441512851 0.0084660364 0.0003267227 -0.0006216787 0.0009115080 0.0009315175 0.0037919175 -0.0067054117 Unscaled Gradient Difference -0.0019043619 0.0011176287 0.0033527527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0127158459 -0.0020625468 -0.0150203169 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0537501508 -0.1027094286 -0.0186073528 0.0416055898 0.0681509068 0.0490505809 -0.0842587472 -0.0008532305 0.0518471127 -0.0439040722 0.0259060465 -0.0235632683 -0.0068704267 -0.0041518571 0.0110961921 0.0198582900 0.0450415904 -0.0502012493 -0.0023981462 0.0014594581 0.0002186595 0.0192788655 -0.0373992980 0.0063480317 -0.0003622833 0.0004637920 -0.0017267862 -0.0075107044 0.0050369385 -0.0127943563 Gradient of iOther State 0.0114386495 0.0006570872 -0.0086821464 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072723960 0.0057583398 -0.0007972700 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0513325475 0.0402512830 0.0911592505 0.0063346707 -0.0268644011 -0.0150036236 0.0957166237 0.0321143428 -0.1297465290 -0.0003033967 -0.0500833726 -0.0172617137 0.0059613040 0.0031625484 -0.0117785986 -0.0306519977 -0.0010105508 0.1025984617 -0.0118884852 -0.0041524016 0.0053766158 -0.0264205563 0.0039745757 -0.0332519911 -0.0024603273 -0.0011679501 0.0023649805 0.0108784588 -0.0026395007 0.0150225638 Gradient of iVec State. 0.0095342876 0.0017747159 -0.0053293937 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0054434499 0.0036957931 -0.0158175868 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0024176032 -0.0624581456 0.0725518976 0.0479402604 0.0412865057 0.0340469574 0.0114578765 0.0312611123 -0.0778994162 -0.0442074688 -0.0241773261 -0.0408249820 -0.0009091227 -0.0009893087 -0.0006824065 -0.0107937077 0.0440310396 0.0523972124 -0.0142866314 -0.0026929434 0.0055952754 -0.0071416908 -0.0334247223 -0.0269039594 -0.0028226106 -0.0007041582 0.0006381943 0.0033677544 0.0023974378 0.0022282075 The angle between DerCp and UGrDif has cos=-0.504 and it is: 2.099 rad or :120.26 degrees. The length**2 of DerCp is:0.0160 and GrDif is:0.0431 But the length of DerCp is:0.1267 and GrDif is:0.2076 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1267) and UGrDif(L=0.2076) is 120.26 degs Angle of Force (L=0.1819) and UGrDif(L=0.2076) is 75.82 degs Angle of Force (L=0.1819) and DerCp (L=0.1267) is 135.99 degs Projected Gradient of iVec State. 0.0036007117 -0.0031158410 0.0015672842 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0125852703 -0.0011770760 -0.0193957068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0261241081 -0.0167311256 0.0596048387 0.0247703378 0.0190104328 0.0169590513 0.0338833219 0.0016153507 -0.0216973697 -0.0088310555 -0.0334233625 -0.0291747237 0.0002127527 0.0002367808 -0.0019188623 -0.0613796184 0.0180939949 0.0117765415 -0.0110783288 -0.0026529046 0.0043790829 -0.0207898068 0.0120556349 -0.0163182652 -0.0024978498 -0.0013532155 0.0014454573 0.0034001568 0.0074413310 -0.0072273282 Projected Ivec Gradient: RMS= 0.01132 MAX= 0.06138 Leave Link 1003 at Tue Nov 17 13:23:07 2009, MaxMem= 104857600 cpu: 80.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.077899416 RMS 0.016608133 Leave Link 716 at Tue Nov 17 13:23:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:23:08 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.773087510 ECS= 2.016554248 EG= 0.227744810 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.017386568 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.3018084024 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 Leave Link 301 at Tue Nov 17 13:23:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:23:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:23:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:23:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.234479321919793 DIIS: error= 8.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.234479321919793 IErMin= 1 ErrMin= 8.42D-03 ErrMax= 8.42D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.73D-03 MaxDP=2.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.228476077327144 Delta-E= -0.006003244593 Rises=F Damp=F DIIS: error= 4.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.228476077327144 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 4.12D-03 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: -0.573D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D+00 0.155D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.32D-03 MaxDP=2.04D-02 DE=-6.00D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.226482037626170 Delta-E= -0.001994039701 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.226482037626170 IErMin= 3 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.334D+00-0.110D+01 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.330D+00-0.109D+01 0.176D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=9.22D-03 DE=-1.99D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.226045312782006 Delta-E= -0.000436724844 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.226045312782006 IErMin= 4 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 7.26D-06 BMatP= 2.90D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: -0.309D+00 0.106D+01-0.205D+01 0.230D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.308D+00 0.106D+01-0.204D+01 0.229D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=6.30D-03 DE=-4.37D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.225863765623899 Delta-E= -0.000181547158 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.225863765623899 IErMin= 5 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 7.26D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.974D-01-0.352D+00 0.804D+00-0.151D+01 0.197D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.972D-01-0.352D+00 0.803D+00-0.151D+01 0.196D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.41D-04 MaxDP=4.25D-03 DE=-1.82D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.225805895362612 Delta-E= -0.000057870261 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.225805895362612 IErMin= 6 ErrMin= 6.90D-05 ErrMax= 6.90D-05 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.146D+00-0.328D+00 0.694D+00-0.139D+01 0.192D+01 Coeff: -0.415D-01 0.146D+00-0.328D+00 0.694D+00-0.139D+01 0.192D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=2.05D-03 DE=-5.79D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.225795406882540 Delta-E= -0.000010488480 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.225795406882540 IErMin= 7 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.372D-01 0.870D-01-0.199D+00 0.462D+00-0.900D+00 Coeff-Com: 0.158D+01 Coeff: 0.104D-01-0.372D-01 0.870D-01-0.199D+00 0.462D+00-0.900D+00 Coeff: 0.158D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.31D-05 MaxDP=4.71D-04 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.225794689995482 Delta-E= -0.000000716887 Rises=F Damp=F DIIS: error= 9.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.225794689995482 IErMin= 8 ErrMin= 9.16D-06 ErrMax= 9.16D-06 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.228D-01-0.528D-01 0.111D+00-0.226D+00 0.408D+00 Coeff-Com: -0.887D+00 0.163D+01 Coeff: -0.635D-02 0.228D-01-0.528D-01 0.111D+00-0.226D+00 0.408D+00 Coeff: -0.887D+00 0.163D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.17D-04 DE=-7.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.225794623568120 Delta-E= -0.000000066427 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.225794623568120 IErMin= 9 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.866D-02 0.201D-01-0.410D-01 0.825D-01-0.146D+00 Coeff-Com: 0.336D+00-0.893D+00 0.165D+01 Coeff: 0.240D-02-0.866D-02 0.201D-01-0.410D-01 0.825D-01-0.146D+00 Coeff: 0.336D+00-0.893D+00 0.165D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=2.81D-05 DE=-6.64D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.225794617082570 Delta-E= -0.000000006486 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.225794617082570 IErMin=10 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-03 0.258D-02-0.606D-02 0.125D-01-0.258D-01 0.457D-01 Coeff-Com: -0.108D+00 0.305D+00-0.736D+00 0.151D+01 Coeff: -0.714D-03 0.258D-02-0.606D-02 0.125D-01-0.258D-01 0.457D-01 Coeff: -0.108D+00 0.305D+00-0.736D+00 0.151D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=6.51D-06 DE=-6.49D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.225794616744224 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.225794616744224 IErMin=11 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.492D-03 0.105D-02-0.173D-02 0.310D-02-0.494D-02 Coeff-Com: 0.136D-01-0.471D-01 0.149D+00-0.544D+00 0.143D+01 Coeff: 0.142D-03-0.492D-03 0.105D-02-0.173D-02 0.310D-02-0.494D-02 Coeff: 0.136D-01-0.471D-01 0.149D+00-0.544D+00 0.143D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=2.21D-06 DE=-3.38D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.225794616723874 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.225794616723874 IErMin=12 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-05 0.224D-04-0.502D-04 0.311D-04-0.153D-03 0.215D-03 Coeff-Com: -0.172D-02 0.939D-02-0.366D-01 0.184D+00-0.744D+00 0.159D+01 Coeff: -0.726D-05 0.224D-04-0.502D-04 0.311D-04-0.153D-03 0.215D-03 Coeff: -0.172D-02 0.939D-02-0.366D-01 0.184D+00-0.744D+00 0.159D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=5.84D-07 DE=-2.03D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.225794616721913 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.225794616721913 IErMin=13 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 1.96D-14 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.722D-04-0.168D-03 0.368D-03-0.674D-03 0.120D-02 Coeff-Com: -0.221D-02 0.382D-02-0.277D-02-0.381D-01 0.265D+00-0.868D+00 Coeff-Com: 0.164D+01 Coeff: -0.196D-04 0.722D-04-0.168D-03 0.368D-03-0.674D-03 0.120D-02 Coeff: -0.221D-02 0.382D-02-0.277D-02-0.381D-01 0.265D+00-0.868D+00 Coeff: 0.164D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=2.40D-07 DE=-1.96D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.225794616721473 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.44D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.225794616721473 IErMin=14 ErrMin= 6.44D-09 ErrMax= 6.44D-09 EMaxC= 1.00D-01 BMatC= 1.62D-15 BMatP= 1.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.417D-04 0.902D-04-0.169D-03 0.272D-03-0.442D-03 Coeff-Com: 0.823D-03-0.164D-02 0.238D-02 0.573D-02-0.605D-01 0.246D+00 Coeff-Com: -0.720D+00 0.153D+01 Coeff: 0.117D-04-0.417D-04 0.902D-04-0.169D-03 0.272D-03-0.442D-03 Coeff: 0.823D-03-0.164D-02 0.238D-02 0.573D-02-0.605D-01 0.246D+00 Coeff: -0.720D+00 0.153D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=6.15D-08 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.225794616721586 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.21D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.225794616721473 IErMin=15 ErrMin= 1.21D-09 ErrMax= 1.21D-09 EMaxC= 1.00D-01 BMatC= 1.04D-16 BMatP= 1.62D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-05 0.125D-04-0.257D-04 0.428D-04-0.606D-04 0.885D-04 Coeff-Com: -0.168D-03 0.402D-03-0.882D-03 0.120D-02 0.163D-02-0.233D-01 Coeff-Com: 0.139D+00-0.553D+00 0.144D+01 Coeff: -0.359D-05 0.125D-04-0.257D-04 0.428D-04-0.606D-04 0.885D-04 Coeff: -0.168D-03 0.402D-03-0.882D-03 0.120D-02 0.163D-02-0.233D-01 Coeff: 0.139D+00-0.553D+00 0.144D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.10D-09 MaxDP=1.12D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.10D-09 MaxDP=1.12D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.225794616722 A.U. after 16 cycles Convg = 0.2097D-08 -V/T = 1.0046 KE=-4.923575061961D+01 PE=-1.668387919302D+02 EE= 9.799852876417D+01 Leave Link 502 at Tue Nov 17 13:23:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:23:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.225794616722 ONIOM: gridpoint 2 method: high system: model energy: -230.531498879699 ONIOM: gridpoint 3 method: low system: real energy: 0.147161567043 ONIOM: extrapolated energy = -230.610131929377 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1260) and UGrDif(L=0.2087) is 119.60 degs Angle of Force (L=0.1794) and UGrDif(L=0.2087) is 76.18 degs Angle of Force (L=0.1794) and DerCp (L=0.1260) is 136.54 degs Conical Intersection: SCoef= 0.53569355 EDif= -0.05590783 (' Scaled Projected Gradient of iVec State. ') 0.0018789874 -0.0018160532 0.0024206729 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0140165601 -0.0016423347 -0.0198429421 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0601332270 -0.0723159353 0.0421233189 0.0470424832 0.0554603947 0.0431955335 -0.0111712410 0.0012207038 0.0058818262 -0.0323561431 -0.0195661183 -0.0417854877 -0.0034595225 -0.0019835363 0.0040109179 -0.0506676606 0.0422072471 -0.0149556114 -0.0123659565 -0.0018733913 0.0044983913 -0.0097468062 -0.0087083454 -0.0120258491 -0.0026920395 -0.0011041345 0.0005213990 -0.0006118881 0.0101215033 -0.0140421694 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:23:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878987 0.001816053 -0.002420673 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.014016560 0.001642335 0.019842942 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.060133227 0.072315935 -0.042123319 32 6 -0.047042483 -0.055460395 -0.043195533 33 6 0.011171241 -0.001220704 -0.005881826 34 6 0.032356143 0.019566118 0.041785488 35 1 0.003459523 0.001983536 -0.004010918 36 6 0.050667661 -0.042207247 0.014955611 37 1 0.012365956 0.001873391 -0.004498391 38 6 0.009746806 0.008708345 0.012025849 39 1 0.002692040 0.001104134 -0.000521399 40 1 0.000611888 -0.010121503 0.014042169 ------------------------------------------------------------------- Cartesian Forces: Max 0.072315935 RMS 0.015033883 Leave Link 716 at Tue Nov 17 13:23:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074309878 RMS 0.010417406 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00519 0.00525 0.00541 0.00570 0.00683 Eigenvalues --- 0.00891 0.01076 0.01116 0.01512 0.01821 Eigenvalues --- 0.01909 0.02105 0.02132 0.02158 0.02373 Eigenvalues --- 0.02851 0.03441 0.03499 0.03671 0.03700 Eigenvalues --- 0.03730 0.03882 0.04065 0.04479 0.04760 Eigenvalues --- 0.04840 0.04852 0.04899 0.04970 0.04977 Eigenvalues --- 0.04980 0.05130 0.05411 0.06172 0.06337 Eigenvalues --- 0.06667 0.06890 0.07291 0.08272 0.08298 Eigenvalues --- 0.08317 0.08329 0.08378 0.08392 0.08424 Eigenvalues --- 0.08487 0.08513 0.09258 0.09274 0.09435 Eigenvalues --- 0.12156 0.12193 0.12206 0.12223 0.12257 Eigenvalues --- 0.12294 0.12408 0.12749 0.13764 0.14394 Eigenvalues --- 0.14924 0.15971 0.15988 0.16520 0.18081 Eigenvalues --- 0.20214 0.21051 0.21910 0.21925 0.21929 Eigenvalues --- 0.21945 0.23030 0.23877 0.26143 0.29673 Eigenvalues --- 0.29875 0.29938 0.30352 0.30397 0.30573 Eigenvalues --- 0.30637 0.30666 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34709 0.35293 Eigenvalues --- 0.36475 0.36482 0.36490 0.36519 0.40558 Eigenvalues --- 0.42051 0.44171 0.61569 2.673211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 65.02 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.03732595 RMS(Int)= 0.00089365 Iteration 2 RMS(Cart)= 0.00139391 RMS(Int)= 0.00019985 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00019985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00000 0.00000 -0.00001 -0.00001 2.12402 R2 2.12547 -0.00001 0.00000 0.00000 0.00000 2.12547 R3 2.87698 0.00094 0.00000 -0.00011 -0.00011 2.87687 R4 2.79250 0.00293 0.00000 0.00229 0.00236 2.79485 R5 2.12066 -0.00001 0.00000 0.00000 0.00000 2.12066 R6 2.12121 0.00001 0.00000 0.00000 0.00000 2.12122 R7 2.87129 0.00036 0.00000 0.00138 0.00125 2.87253 R8 2.12100 0.00001 0.00000 0.00001 0.00001 2.12101 R9 2.11951 0.00001 0.00000 0.00000 0.00000 2.11951 R10 2.86708 0.00068 0.00000 0.00122 0.00120 2.86828 R11 2.12537 -0.00001 0.00000 -0.00001 -0.00001 2.12536 R12 2.11991 -0.00001 0.00000 -0.00001 -0.00001 2.11990 R13 2.86801 0.00009 0.00000 0.00140 0.00126 2.86927 R14 2.11930 -0.00001 0.00000 -0.00001 -0.00001 2.11929 R15 2.12001 0.00002 0.00000 0.00002 0.00002 2.12002 R16 2.87407 0.00026 0.00000 0.00146 0.00143 2.87550 R17 2.11925 0.00001 0.00000 0.00001 0.00001 2.11925 R18 2.12008 -0.00002 0.00000 -0.00002 -0.00002 2.12006 R19 2.86722 -0.00086 0.00000 0.00054 0.00050 2.86772 R20 2.12534 0.00001 0.00000 0.00001 0.00001 2.12534 R21 2.11988 0.00001 0.00000 0.00001 0.00001 2.11989 R22 2.86699 0.00022 0.00000 0.00088 0.00091 2.86791 R23 2.11959 -0.00001 0.00000 0.00000 0.00000 2.11958 R24 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 R25 2.87126 -0.00102 0.00000 0.00027 0.00026 2.87152 R26 2.12066 -0.00001 0.00000 -0.00001 -0.00001 2.12066 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87641 -0.00035 0.00000 -0.00110 -0.00098 2.87543 R29 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 R30 2.12398 0.00002 0.00000 0.00002 0.00002 2.12399 R31 2.79905 0.00030 0.00000 0.00275 0.00280 2.80185 R32 2.75215 0.03814 0.00000 0.01048 0.01055 2.76270 R33 2.92285 -0.05334 0.00000 0.01605 0.01583 2.93868 R34 2.75748 -0.07431 0.00000 -0.00157 -0.00151 2.75597 R35 2.03033 0.00010 0.00000 -0.00058 -0.00058 2.02975 R36 2.87517 -0.02211 0.00000 -0.07183 -0.07136 2.80381 R37 2.03610 0.00266 0.00000 0.00312 0.00312 2.03922 R38 2.66920 -0.02261 0.00000 -0.01325 -0.01334 2.65586 R39 2.02795 -0.00116 0.00000 -0.00136 -0.00136 2.02659 R40 2.88642 -0.01678 0.00000 0.02537 0.02519 2.91161 R41 2.02758 -0.00259 0.00000 0.00016 0.00016 2.02774 A1 1.86916 -0.00026 0.00000 0.00148 0.00146 1.87062 A2 1.89755 -0.00023 0.00000 -0.00094 -0.00082 1.89673 A3 1.91970 -0.00099 0.00000 -0.00069 -0.00080 1.91890 A4 1.89916 0.00134 0.00000 0.00471 0.00463 1.90378 A5 1.92019 0.00226 0.00000 0.00448 0.00462 1.92481 A6 1.95584 -0.00205 0.00000 -0.00859 -0.00868 1.94716 A7 1.90411 0.00313 0.00000 -0.00040 -0.00041 1.90371 A8 1.88149 0.00056 0.00000 0.00198 0.00200 1.88348 A9 1.98109 -0.00597 0.00000 -0.00322 -0.00326 1.97784 A10 1.87162 -0.00089 0.00000 0.00052 0.00052 1.87214 A11 1.91327 0.00011 0.00000 -0.00116 -0.00125 1.91203 A12 1.90892 0.00332 0.00000 0.00253 0.00264 1.91156 A13 1.90942 -0.00077 0.00000 -0.00067 -0.00056 1.90886 A14 1.91100 0.00322 0.00000 0.00008 0.00026 1.91126 A15 1.95506 -0.00407 0.00000 0.00105 0.00057 1.95562 A16 1.87020 -0.00063 0.00000 0.00011 0.00003 1.87023 A17 1.91264 0.00249 0.00000 -0.00061 -0.00047 1.91216 A18 1.90358 -0.00009 0.00000 0.00000 0.00016 1.90373 A19 1.89886 -0.00033 0.00000 0.00075 0.00066 1.89952 A20 1.90535 -0.00219 0.00000 -0.00147 -0.00149 1.90386 A21 1.97393 0.00423 0.00000 0.00190 0.00209 1.97602 A22 1.86537 0.00065 0.00000 -0.00050 -0.00048 1.86489 A23 1.90925 -0.00321 0.00000 0.00002 -0.00008 1.90917 A24 1.90795 0.00066 0.00000 -0.00083 -0.00085 1.90710 A25 1.90589 0.00383 0.00000 -0.00162 -0.00151 1.90438 A26 1.92436 0.00037 0.00000 0.00076 0.00081 1.92517 A27 1.95142 -0.00703 0.00000 0.00201 0.00175 1.95317 A28 1.86567 -0.00110 0.00000 -0.00034 -0.00038 1.86529 A29 1.90310 0.00112 0.00000 -0.00201 -0.00190 1.90120 A30 1.91127 0.00308 0.00000 0.00105 0.00109 1.91237 A31 1.90738 0.00106 0.00000 -0.00002 0.00005 1.90743 A32 1.90379 -0.00003 0.00000 -0.00087 -0.00076 1.90304 A33 1.95637 -0.00163 0.00000 0.00225 0.00193 1.95830 A34 1.86539 -0.00025 0.00000 -0.00050 -0.00055 1.86484 A35 1.90818 0.00214 0.00000 -0.00071 -0.00058 1.90760 A36 1.92046 -0.00121 0.00000 -0.00028 -0.00022 1.92025 A37 1.90583 -0.00082 0.00000 -0.00183 -0.00194 1.90390 A38 1.91398 0.00233 0.00000 0.00169 0.00161 1.91558 A39 1.96701 -0.00252 0.00000 0.00047 0.00078 1.96778 A40 1.86603 -0.00038 0.00000 -0.00019 -0.00014 1.86590 A41 1.89382 0.00017 0.00000 -0.00154 -0.00161 1.89221 A42 1.91432 0.00129 0.00000 0.00131 0.00119 1.91551 A43 1.91277 0.00086 0.00000 0.00433 0.00435 1.91711 A44 1.90107 -0.00031 0.00000 -0.00372 -0.00356 1.89751 A45 1.95839 -0.00092 0.00000 -0.00154 -0.00189 1.95651 A46 1.87006 -0.00013 0.00000 0.00033 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0.00837 -0.47916 D61 -1.19316 -0.00212 0.00000 -0.01131 -0.01136 -1.20452 D62 0.84760 -0.00197 0.00000 -0.01061 -0.01061 0.83699 D63 2.95517 -0.00440 0.00000 -0.01754 -0.01753 2.93765 D64 2.97718 0.00042 0.00000 -0.00824 -0.00831 2.96887 D65 -1.26524 0.00057 0.00000 -0.00753 -0.00756 -1.27280 D66 0.84233 -0.00186 0.00000 -0.01447 -0.01448 0.82785 D67 0.94452 0.00006 0.00000 -0.00787 -0.00789 0.93663 D68 2.98528 0.00022 0.00000 -0.00716 -0.00714 2.97815 D69 -1.19033 -0.00221 0.00000 -0.01410 -0.01406 -1.20439 D70 0.50905 0.00064 0.00000 0.02977 0.02969 0.53874 D71 2.56234 0.00214 0.00000 0.03362 0.03348 2.59582 D72 -1.61126 0.00231 0.00000 0.03995 0.03979 -1.57147 D73 -1.62326 -0.00110 0.00000 0.02295 0.02299 -1.60028 D74 0.43003 0.00040 0.00000 0.02680 0.02678 0.45681 D75 2.53962 0.00056 0.00000 0.03313 0.03309 2.57271 D76 2.61603 -0.00122 0.00000 0.02225 0.02224 2.63827 D77 -1.61386 0.00028 0.00000 0.02610 0.02603 -1.58783 D78 0.49572 0.00045 0.00000 0.03243 0.03234 0.52806 D79 3.08451 -0.00108 0.00000 -0.02604 -0.02612 3.05839 D80 -1.15981 0.00023 0.00000 -0.01978 -0.01991 -1.17972 D81 0.96021 -0.00108 0.00000 -0.02653 -0.02669 0.93351 D82 0.95585 0.00029 0.00000 -0.01657 -0.01662 0.93923 D83 2.99472 0.00160 0.00000 -0.01031 -0.01041 2.98430 D84 -1.16845 0.00029 0.00000 -0.01706 -0.01720 -1.18564 D85 -1.07802 -0.00106 0.00000 -0.02015 -0.02013 -1.09815 D86 0.96085 0.00025 0.00000 -0.01388 -0.01393 0.94692 D87 3.08087 -0.00106 0.00000 -0.02064 -0.02071 3.06016 D88 1.18260 0.00320 0.00000 0.04381 0.04362 1.22622 D89 -1.30742 -0.00087 0.00000 -0.03266 -0.03280 -1.34022 D90 -0.93140 0.00311 0.00000 0.04360 0.04344 -0.88796 D91 2.86177 -0.00097 0.00000 -0.03287 -0.03297 2.82879 D92 -2.99689 0.00147 0.00000 0.03697 0.03689 -2.95999 D93 0.79628 -0.00260 0.00000 -0.03951 -0.03952 0.75676 D94 -3.10946 -0.02108 0.00000 -0.07769 -0.07745 3.09628 D95 -0.01609 -0.01455 0.00000 -0.04789 -0.04760 -0.06369 D96 -0.59603 -0.02868 0.00000 -0.00557 -0.00530 -0.60133 D97 2.49733 -0.02215 0.00000 0.02424 0.02455 2.52188 D98 -2.48779 0.01665 0.00000 0.08385 0.08438 -2.40341 D99 -0.52932 0.00179 0.00000 0.08202 0.08290 -0.44641 D100 1.25774 0.02200 0.00000 0.02280 0.02243 1.28017 D101 -3.06697 0.00715 0.00000 0.02096 0.02096 -3.04601 D102 -0.13639 -0.01550 0.00000 -0.01758 -0.01717 -0.15356 D103 3.05797 0.00148 0.00000 -0.00805 -0.00762 3.05035 D104 3.05335 -0.02192 0.00000 -0.04722 -0.04693 3.00642 D105 -0.03547 -0.00494 0.00000 -0.03769 -0.03738 -0.07285 D106 -1.35869 -0.02491 0.00000 -0.02704 -0.02725 -1.38594 D107 2.16014 -0.01130 0.00000 -0.04316 -0.04337 2.11677 D108 2.86987 -0.00542 0.00000 0.00403 0.00426 2.87414 D109 0.10552 0.00819 0.00000 -0.01210 -0.01185 0.09366 D110 3.03583 0.01893 0.00000 -0.00033 0.00001 3.03585 D111 0.02426 0.01482 0.00000 0.01686 0.01732 0.04158 D112 -0.15836 0.00189 0.00000 -0.00986 -0.00955 -0.16791 D113 3.11325 -0.00222 0.00000 0.00732 0.00776 3.12100 D114 -2.17926 0.02678 0.00000 0.06013 0.06052 -2.11873 D115 0.83195 0.03077 0.00000 0.04353 0.04389 0.87584 D116 0.56626 0.01274 0.00000 0.08207 0.08213 0.64838 D117 -2.70572 0.01672 0.00000 0.06546 0.06549 -2.64023 Item Value Threshold Converged? Maximum Force 0.074310 0.000450 NO RMS Force 0.010417 0.000300 NO Maximum Displacement 0.172047 0.001800 NO RMS Displacement 0.037585 0.001200 NO Predicted change in Energy=-1.721016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:23:12 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447626 1.549883 1.773594 2 1 0 -0.623285 0.510323 1.383985 3 1 0 -1.370056 1.851942 2.341879 4 6 0 -0.262468 2.489233 0.589973 5 1 0 -0.303136 3.550042 0.953802 6 1 0 -1.130452 2.342379 -0.106478 7 6 0 1.037738 2.259256 -0.163166 8 1 0 1.388282 1.207474 0.011859 9 1 0 0.856930 2.368760 -1.264663 10 6 0 2.121780 3.233355 0.260838 11 1 0 2.182862 3.242328 1.383834 12 1 0 1.829416 4.268639 -0.057205 13 6 0 3.486051 2.898654 -0.315478 14 1 0 3.575600 3.355023 -1.335983 15 1 0 3.592709 1.789329 -0.444363 16 6 0 4.615841 3.421053 0.559784 17 1 0 5.541174 3.541143 -0.062316 18 1 0 4.343694 4.441555 0.938133 19 6 0 4.912147 2.496476 1.726085 20 1 0 3.972681 1.945302 2.006310 21 1 0 5.663634 1.723557 1.415784 22 6 0 5.415654 3.238908 2.950208 23 1 0 6.441034 3.648148 2.752254 24 1 0 4.740957 4.114899 3.143019 25 6 0 5.437252 2.355103 4.186104 26 1 0 5.630461 1.291486 3.884890 27 1 0 6.273302 2.669744 4.865845 28 6 0 4.128110 2.413093 4.959465 29 1 0 4.162062 1.679679 5.811485 30 1 0 4.014071 3.439502 5.403067 31 6 0 2.990503 2.111139 4.057800 32 6 0 2.801395 0.755213 3.544940 33 6 0 2.520882 3.230679 3.086010 34 6 0 1.637627 0.488083 2.707564 35 1 0 3.511181 -0.020197 3.765459 36 6 0 1.139334 2.826515 3.445708 37 1 0 2.734523 4.239832 3.402940 38 6 0 0.731397 1.561515 2.666416 39 1 0 1.460345 -0.451480 2.221887 40 1 0 0.447872 3.521752 3.881509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123982 0.000000 3 H 1.124752 1.809743 0.000000 4 C 1.522374 2.162575 2.168425 0.000000 5 H 2.166465 3.086656 2.438980 1.122204 0.000000 6 H 2.151504 2.415601 2.508464 1.122500 1.807510 7 C 2.541762 2.865561 3.498375 1.520080 2.170643 8 H 2.567394 2.532815 3.667801 2.168432 3.039042 9 H 3.406381 3.558112 4.270095 2.169617 2.768170 10 C 3.424084 4.026381 4.293245 2.519263 2.541792 11 H 3.152102 3.916415 3.933733 2.678993 2.541614 12 H 3.991037 4.713566 4.672542 2.821542 2.467042 13 C 4.653731 5.047667 5.633731 3.877996 4.048866 14 H 5.395771 5.755100 6.343929 4.380601 4.508408 15 H 4.615297 4.770044 5.691758 4.052419 4.498064 16 C 5.532930 6.049802 6.439639 4.966598 4.936418 17 H 6.572778 7.019844 7.509904 5.934160 5.931993 18 H 5.658313 6.350138 6.428339 5.014928 4.731604 19 C 5.442927 5.890911 6.345132 5.297871 5.376393 20 H 4.444055 4.854829 5.354080 4.498706 4.686745 21 H 6.124188 6.402991 7.095558 6.032156 6.257142 22 C 6.214119 6.809333 6.952669 6.194658 6.065230 23 H 7.267332 7.850013 8.025453 7.138310 6.980536 24 H 5.947774 6.697929 6.565614 5.847657 5.527622 25 C 6.410957 6.927134 7.070628 6.740693 6.695350 26 H 6.439524 6.780418 7.190427 6.856944 6.992848 27 H 7.482444 8.021805 8.090743 7.812295 7.702502 28 C 5.642009 6.243424 6.115266 6.194790 6.080619 29 H 6.129489 6.623420 6.532394 6.891736 6.858086 30 H 6.053964 6.799866 6.393751 6.508277 6.200521 31 C 4.165733 4.771935 4.693191 4.769758 4.749032 32 C 3.784878 4.056862 4.477854 4.596293 4.915606 33 C 3.655071 4.492550 4.194526 3.811427 3.552940 34 C 2.519523 2.619938 3.322649 3.478384 4.027137 35 H 4.701577 4.800696 5.418299 5.533659 5.933047 36 C 2.635184 3.566829 2.909514 3.199067 2.968806 37 H 4.473999 5.409278 4.865742 4.467587 3.962507 38 C 1.478973 2.141214 2.146108 2.481944 2.820913 39 H 2.801210 2.443084 3.651209 3.778759 4.553031 40 H 3.022167 4.056317 2.909225 3.522058 3.022629 6 7 8 9 10 6 H 0.000000 7 C 2.170523 0.000000 8 H 2.765146 1.122390 0.000000 9 H 2.300386 1.121596 1.805665 0.000000 10 C 3.392016 1.517827 2.168917 2.162065 0.000000 11 H 3.742857 2.161238 2.579593 3.088001 1.124691 12 H 3.531815 2.162314 3.093557 2.452187 1.121803 13 C 4.654591 2.535008 2.714382 2.844998 1.518354 14 H 4.968305 3.002824 3.348582 2.892917 2.162923 15 H 4.767418 2.613002 2.325121 2.914295 2.178566 16 C 5.884498 3.830829 3.951872 4.308751 2.518916 17 H 6.778611 4.683412 4.764244 4.976169 3.448393 18 H 5.955168 4.111525 4.477915 4.615876 2.618277 19 C 6.316251 4.317012 4.125254 5.040403 3.236678 20 H 5.537464 3.663208 3.346841 4.537233 2.851594 21 H 6.989980 4.917212 4.529457 5.541253 4.019716 22 C 7.280013 5.460675 5.383340 6.269311 4.252334 23 H 8.197851 6.294784 6.244754 6.996761 5.003514 24 H 6.940785 5.299821 5.431179 6.128811 3.993015 25 C 7.846091 6.187169 5.927523 7.119718 5.212618 26 H 7.921195 6.198100 5.744868 7.103873 5.405131 27 H 8.924501 7.271216 7.040088 8.186013 6.225663 28 C 7.302140 5.984598 5.782645 7.031525 5.174484 29 H 7.966941 6.767109 6.446122 7.840319 6.114437 30 H 7.617406 6.421410 6.398582 7.454707 5.483227 31 C 5.863186 4.653148 4.444475 5.739957 4.053512 32 C 5.595656 4.372949 3.831983 5.432932 4.169938 33 C 4.930851 3.701422 3.850525 4.737087 2.853223 34 C 4.361136 3.426078 2.801164 4.463745 3.709095 35 H 6.489870 5.171840 4.483681 6.168816 4.979799 36 C 4.243152 3.654597 3.804549 4.740980 3.357695 37 H 5.554671 4.418017 4.744153 5.367754 3.355779 38 C 3.430039 2.930396 2.757447 4.015070 3.242687 39 H 4.465329 3.635267 2.764335 4.524808 4.226253 40 H 4.448153 4.277995 4.605915 5.289594 3.999300 11 12 13 14 15 11 H 0.000000 12 H 1.804115 0.000000 13 C 2.168888 2.165180 0.000000 14 H 3.057748 2.349282 1.121482 0.000000 15 H 2.727853 3.066932 1.121868 1.801853 0.000000 16 C 2.574954 2.977120 1.521648 2.163422 2.172012 17 H 3.668638 3.782384 2.168044 2.349542 2.647892 18 H 2.511173 2.709648 2.165095 2.634791 3.083760 19 C 2.849987 3.977929 2.522593 3.449597 2.636630 20 H 2.296346 3.774861 2.556636 3.649097 2.484856 21 H 3.797823 4.832015 3.019932 3.820181 2.784458 22 C 3.592282 4.792284 3.808392 4.665910 4.116737 23 H 4.491023 5.435540 4.324887 5.001032 4.667604 24 H 3.224897 4.329219 3.874951 4.690088 4.426744 25 C 4.385309 5.889293 4.936281 5.912616 5.016340 26 H 4.684763 6.233097 4.982427 5.978140 4.810688 27 H 5.402217 6.822097 5.887893 6.797785 6.013238 28 C 4.154126 5.821857 5.336013 6.389458 5.465995 29 H 5.095410 6.825355 6.283516 7.364578 6.282661 30 H 4.421136 5.939256 5.768283 6.753828 6.090407 31 C 3.013630 4.789174 4.471164 5.566191 4.553645 32 C 3.352418 5.124876 4.468324 5.584068 4.196440 33 C 1.735453 3.381610 3.551326 4.547737 3.961040 34 C 3.104095 4.687572 4.285593 5.322157 3.930678 35 H 4.252134 5.986252 5.017407 6.117268 4.582972 36 C 2.348015 3.850498 4.433825 5.392521 4.714600 37 H 2.318649 3.576681 4.023703 4.893637 4.641464 38 C 2.564547 3.994030 4.274079 5.227366 4.232724 39 H 3.855980 5.254522 4.665308 5.623362 4.083759 40 H 3.053956 4.240280 5.218571 6.085450 5.621784 16 17 18 19 20 16 C 0.000000 17 H 1.121459 0.000000 18 H 1.121889 1.801554 0.000000 19 C 1.517531 2.164575 2.174245 0.000000 20 H 2.164240 3.047309 2.740425 1.124684 0.000000 21 H 2.170738 2.345932 3.059069 1.121795 1.804775 22 C 2.527253 3.030248 2.577578 1.517631 2.155581 23 H 2.861788 2.956857 2.884331 2.171835 3.090126 24 H 2.677719 3.353165 2.264077 2.157847 2.567003 25 C 3.867966 4.412093 4.012289 2.519407 2.657894 26 H 4.076867 4.544158 4.501342 2.574571 2.589357 27 H 4.674806 5.057877 4.721189 3.426494 3.740937 28 C 4.539941 5.337372 4.509130 3.328125 2.994013 29 H 5.551457 6.314154 5.604508 4.233235 3.819133 30 H 4.880560 5.675631 4.587854 3.900774 3.711106 31 C 4.073539 5.052345 4.122413 3.045996 2.280523 32 C 4.394323 5.317903 4.771084 3.285651 2.270596 33 C 3.287388 4.373844 3.066308 2.847209 2.219384 34 C 4.699472 5.677243 5.107213 3.964773 2.840374 35 H 4.831028 5.608554 5.347343 3.529220 2.677830 36 C 4.557207 5.673898 4.377695 4.159344 3.297917 37 H 3.506179 4.513696 2.950491 3.254716 2.957783 38 C 4.794235 5.873573 4.932574 4.386005 3.330008 39 H 5.264623 6.149129 5.822673 4.566311 3.478918 40 H 5.330663 6.441728 4.968595 5.062291 4.292534 21 22 23 24 25 21 H 0.000000 22 C 2.170770 0.000000 23 H 2.468715 1.121635 0.000000 24 H 3.090824 1.122388 1.805773 0.000000 25 C 2.850399 1.519544 2.176112 2.160957 0.000000 26 H 2.506845 2.170766 2.737471 3.051762 1.122204 27 H 3.629035 2.174666 2.335096 2.721155 1.122509 28 C 3.923133 2.525244 3.427354 2.563436 1.521612 29 H 4.645302 3.491360 4.292723 3.658706 2.173516 30 H 4.643701 2.832171 3.600068 2.468267 2.163877 31 C 3.778373 2.894820 3.996624 2.813533 2.462227 32 C 3.696405 3.654695 4.716396 3.900119 3.149362 33 C 3.864966 2.897968 3.956420 2.390362 3.237600 34 C 4.404977 4.679680 5.749845 4.793127 4.484305 35 H 3.632451 3.861789 4.802850 4.358761 3.086866 36 C 5.080000 4.324639 5.409619 3.837088 4.386629 37 H 4.342824 2.897461 3.809423 2.027053 3.386782 38 C 5.090904 4.983618 6.079585 4.777394 5.008423 39 H 4.800856 5.458378 6.472673 5.697606 5.248890 40 H 6.042969 5.062231 6.099932 4.396335 5.133007 26 27 28 29 30 26 H 0.000000 27 H 1.809728 0.000000 28 C 2.160966 2.162518 0.000000 29 H 2.453295 2.516306 1.124717 0.000000 30 H 3.087321 2.446478 1.123967 1.812646 0.000000 31 C 2.769677 3.426623 1.482675 2.152701 2.149880 32 C 2.899442 4.179038 2.551396 2.800585 3.482618 33 C 3.750755 4.190837 2.600281 3.539391 2.764413 34 C 4.239608 5.559434 3.870301 4.174566 4.650172 35 H 2.495220 4.009482 2.779776 2.738511 3.860593 36 C 4.766489 5.329070 3.375671 4.006122 3.531448 37 H 4.160707 4.138626 2.775218 3.793856 2.505650 38 C 5.055534 6.064517 4.185799 4.655629 4.668195 39 H 4.815950 6.316416 4.776723 4.972558 5.637479 40 H 5.642103 5.969126 3.991899 4.573100 3.878103 31 32 33 34 35 31 C 0.000000 32 C 1.461959 0.000000 33 C 1.555084 2.533226 0.000000 34 C 2.507533 1.458394 2.906061 0.000000 35 H 2.213405 1.074098 3.465622 2.210814 0.000000 36 C 2.076835 2.657553 1.483713 2.502282 3.719095 37 H 2.241808 3.488152 1.079110 3.970183 4.345396 38 C 2.709538 2.388895 2.482826 1.405418 3.381850 39 H 3.504138 2.237184 3.928071 1.072423 2.602796 40 H 2.913053 3.647751 2.239400 3.463642 4.684307 36 37 38 39 40 36 C 0.000000 37 H 2.131648 0.000000 38 C 1.540758 3.424670 0.000000 39 H 3.513693 5.002682 2.186577 0.000000 40 H 1.073032 2.444062 2.323655 4.423350 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7762320 0.4821696 0.3477836 Leave Link 202 at Tue Nov 17 13:23:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:23:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 564.530717656 ECS= 6.320029749 EG= 0.734201189 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 571.584948594 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.0248001025 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 Leave Link 301 at Tue Nov 17 13:23:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:23:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:23:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:23:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.170959320993575 DIIS: error= 6.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.170959320993575 IErMin= 1 ErrMin= 6.74D-03 ErrMax= 6.74D-03 EMaxC= 1.00D-01 BMatC= 2.07D-03 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.04D-03 MaxDP=2.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.163165213849311 Delta-E= -0.007794107144 Rises=F Damp=F DIIS: error= 3.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.163165213849311 IErMin= 2 ErrMin= 3.33D-03 ErrMax= 3.33D-03 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 2.07D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 Coeff-Com: -0.531D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D+00 0.151D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=8.06D-04 MaxDP=1.72D-02 DE=-7.79D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.160974357636519 Delta-E= -0.002190856213 Rises=F Damp=F DIIS: error= 9.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.160974357636519 IErMin= 3 ErrMin= 9.53D-04 ErrMax= 9.53D-04 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 3.36D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.53D-03 Coeff-Com: 0.222D+00-0.800D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.220D+00-0.792D+00 0.157D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=7.57D-03 DE=-2.19D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.160576277165774 Delta-E= -0.000398080471 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.160576277165774 IErMin= 4 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 2.92D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: -0.731D-01 0.307D+00-0.992D+00 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.729D-01 0.306D+00-0.988D+00 0.176D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=4.93D-03 DE=-3.98D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.160404570288392 Delta-E= -0.000171706877 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.160404570288392 IErMin= 5 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 8.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.359D-01 0.124D+00-0.154D+00-0.583D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.358D-01 0.124D+00-0.154D+00-0.582D+00 0.165D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=4.26D-03 DE=-1.72D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.160320807312360 Delta-E= -0.000083762976 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.160320807312360 IErMin= 6 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.70D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.404D-02 0.130D-01 0.126D-01-0.619D-01-0.462D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.403D-02 0.129D-01 0.125D-01-0.618D-01-0.462D+00 0.150D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=2.72D-03 DE=-8.38D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.160291883056971 Delta-E= -0.000028924255 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.160291883056971 IErMin= 7 ErrMin= 6.17D-05 ErrMax= 6.17D-05 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-03 0.142D-02 0.741D-02 0.407D-01-0.202D+00-0.236D+00 Coeff-Com: 0.139D+01 Coeff: -0.930D-03 0.142D-02 0.741D-02 0.407D-01-0.202D+00-0.236D+00 Coeff: 0.139D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=1.64D-03 DE=-2.89D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.160283613659658 Delta-E= -0.000008269397 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.160283613659658 IErMin= 8 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 4.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.630D-02-0.122D-01 0.420D-01-0.179D-01-0.167D+00 Coeff-Com: -0.114D+00 0.126D+01 Coeff: -0.200D-02 0.630D-02-0.122D-01 0.420D-01-0.179D-01-0.167D+00 Coeff: -0.114D+00 0.126D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=6.93D-04 DE=-8.27D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.160282105482224 Delta-E= -0.000001508177 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.160282105482224 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03 0.140D-02-0.468D-02 0.894D-02-0.174D-03 0.197D-01 Coeff-Com: -0.101D+00-0.171D+00 0.125D+01 Coeff: -0.336D-03 0.140D-02-0.468D-02 0.894D-02-0.174D-03 0.197D-01 Coeff: -0.101D+00-0.171D+00 0.125D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.14D-04 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.160281911048742 Delta-E= -0.000000194433 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.160281911048742 IErMin=10 ErrMin= 4.70D-06 ErrMax= 4.70D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-03 0.141D-02-0.306D-02 0.249D-02 0.321D-02-0.541D-02 Coeff-Com: 0.204D-01-0.178D-01-0.324D+00 0.132D+01 Coeff: -0.394D-03 0.141D-02-0.306D-02 0.249D-02 0.321D-02-0.541D-02 Coeff: 0.204D-01-0.178D-01-0.324D+00 0.132D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=4.82D-05 DE=-1.94D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.160281883676362 Delta-E= -0.000000027372 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.160281883676362 IErMin=11 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-04 0.197D-03-0.296D-03 0.658D-03-0.878D-03 0.152D-02 Coeff-Com: -0.850D-02 0.550D-02 0.767D-01-0.625D+00 0.155D+01 Coeff: -0.725D-04 0.197D-03-0.296D-03 0.658D-03-0.878D-03 0.152D-02 Coeff: -0.850D-02 0.550D-02 0.767D-01-0.625D+00 0.155D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.68D-05 DE=-2.74D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.160281877626971 Delta-E= -0.000000006049 Rises=F Damp=F DIIS: error= 7.74D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.160281877626971 IErMin=12 ErrMin= 7.74D-07 ErrMax= 7.74D-07 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.101D-03-0.532D-04-0.252D-03 0.444D-03-0.542D-03 Coeff-Com: 0.141D-02-0.188D-02-0.164D-01 0.136D+00-0.647D+00 0.153D+01 Coeff: -0.330D-04 0.101D-03-0.532D-04-0.252D-03 0.444D-03-0.542D-03 Coeff: 0.141D-02-0.188D-02-0.164D-01 0.136D+00-0.647D+00 0.153D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=1.15D-05 DE=-6.05D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.160281876772274 Delta-E= -0.000000000855 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.160281876772274 IErMin=13 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-06 0.292D-05-0.234D-04 0.923D-04-0.180D-03 0.152D-04 Coeff-Com: -0.559D-05 0.659D-03 0.511D-03-0.119D-01 0.768D-01-0.391D+00 Coeff-Com: 0.133D+01 Coeff: -0.135D-06 0.292D-05-0.234D-04 0.923D-04-0.180D-03 0.152D-04 Coeff: -0.559D-05 0.659D-03 0.511D-03-0.119D-01 0.768D-01-0.391D+00 Coeff: 0.133D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.72D-06 DE=-8.55D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.160281876716908 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.160281876716908 IErMin=14 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 5.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-06 0.252D-06 0.113D-04-0.111D-04-0.133D-04 0.352D-05 Coeff-Com: -0.349D-04-0.983D-04 0.108D-03 0.259D-02-0.906D-02 0.499D-01 Coeff-Com: -0.371D+00 0.133D+01 Coeff: -0.848D-06 0.252D-06 0.113D-04-0.111D-04-0.133D-04 0.352D-05 Coeff: -0.349D-04-0.983D-04 0.108D-03 0.259D-02-0.906D-02 0.499D-01 Coeff: -0.371D+00 0.133D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=7.93D-07 DE=-5.54D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.160281876712816 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.160281876712816 IErMin=15 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 4.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-08 0.638D-06-0.530D-05 0.950D-05-0.511D-05 0.217D-05 Coeff-Com: -0.378D-05 0.398D-04 0.666D-04-0.958D-03 0.380D-02-0.156D-01 Coeff-Com: 0.975D-01-0.535D+00 0.145D+01 Coeff: 0.709D-08 0.638D-06-0.530D-05 0.950D-05-0.511D-05 0.217D-05 Coeff: -0.378D-05 0.398D-04 0.666D-04-0.958D-03 0.380D-02-0.156D-01 Coeff: 0.975D-01-0.535D+00 0.145D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.03D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.160281876713157 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.85D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.160281876712816 IErMin=16 ErrMin= 4.85D-09 ErrMax= 4.85D-09 EMaxC= 1.00D-01 BMatC= 3.62D-15 BMatP= 4.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.66D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.614D-07 0.642D-06-0.540D-06 0.427D-06-0.390D-06 0.394D-05 Coeff-Com: -0.191D-04-0.280D-04 0.308D-03-0.109D-02 0.389D-02-0.248D-01 Coeff-Com: 0.149D+00-0.602D+00 0.147D+01 Coeff: -0.614D-07 0.642D-06-0.540D-06 0.427D-06-0.390D-06 0.394D-05 Coeff: -0.191D-04-0.280D-04 0.308D-03-0.109D-02 0.389D-02-0.248D-01 Coeff: 0.149D+00-0.602D+00 0.147D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=4.72D-08 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.75D-09 MaxDP=4.72D-08 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.160281876713 A.U. after 17 cycles Convg = 0.3748D-08 -V/T = 1.0011 KE=-1.435659140305D+02 PE=-1.115505095467D+03 EE= 6.002064912718D+02 Leave Link 502 at Tue Nov 17 13:23:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:23:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:23:15 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.9816081017 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:23:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.350D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:23:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:23:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.869636887823 Leave Link 401 at Tue Nov 17 13:23:16 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:23:17 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000832 CU -0.001429 UV -0.000830 TOTAL -230.527975 ITN= 1 MaxIt= 64 E= -230.5248839008 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5284781970 DE=-3.59D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5292292817 DE=-7.51D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5294432837 DE=-2.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5295114340 DE=-6.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5295323527 DE=-2.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5295355395 DE=-3.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5295361573 DE=-6.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5295359121 DE= 2.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5295355840 DE= 3.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5295353146 DE= 2.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5295351030 DE= 2.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5295349570 DE= 1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5295348541 DE= 1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5295347855 DE= 6.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5295347393 DE= 4.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5295347091 DE= 3.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5295346892 DE= 1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5295346764 DE= 1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5295346682 DE= 8.22D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5775347585 ( 1) 0.7959392 ( 9) 0.2495163 ( 14)-0.2272988 ( 22)-0.1811757 ( 11)-0.1718033 ( 4) 0.1704721 ( 13) 0.1427248 ( 5) 0.1395700 ( 2) 0.1330581 ( 47)-0.1256487 ( 6) 0.0892435 ( 101)-0.0780652 ( 52) 0.0639680 ( 67) 0.0599216 ( 73) 0.0544575 ( 20)-0.0541585 ( 28) 0.0533449 ( 17) 0.0527656 ( 58) 0.0522700 ( 64)-0.0504277 ( 37) 0.0481726 ( 31)-0.0461661 ( 69)-0.0456153 ( 125)-0.0439073 ( 41) 0.0397712 ( 21) 0.0395638 ( 36) 0.0391896 ( 38) 0.0366340 ( 7) 0.0362211 ( 48)-0.0344309 ( 19) 0.0340123 ( 80)-0.0333673 ( 29)-0.0332559 ( 30) 0.0326729 ( 32) 0.0312904 ( 45)-0.0305861 ( 88)-0.0305846 ( 23)-0.0298821 ( 158) 0.0287375 ( 33) 0.0283435 ( 108) 0.0267225 ( 162) 0.0258867 ( 59)-0.0255775 ( 24) 0.0254655 ( 152)-0.0248523 ( 3)-0.0239217 ( 131) 0.0234858 ( 57) 0.0233824 ( 34)-0.0226408 ( 66)-0.0221096 ( ( 2) EIGENVALUE -230.5295346630 ( 9) 0.7840737 ( 20)-0.2424364 ( 1)-0.2097794 ( 13)-0.2031605 ( 22)-0.1661546 ( 5)-0.1616878 ( 64)-0.1437326 ( 23)-0.1264642 ( 7) 0.1240643 ( 14) 0.1026130 ( 2) 0.0924206 ( 11) 0.0871216 ( 6) 0.0862754 ( 38) 0.0862472 ( 152)-0.0831909 ( 78) 0.0800127 ( 4)-0.0772071 ( 17)-0.0734727 ( 131) 0.0671845 ( 21) 0.0661947 ( 68) 0.0659865 ( 52)-0.0656077 ( 53) 0.0655092 ( 106) 0.0549183 ( 32)-0.0463342 ( 47) 0.0445225 ( 109)-0.0444147 ( 30)-0.0418482 ( 31)-0.0413480 ( 96) 0.0404565 ( 26) 0.0368252 ( 45)-0.0363583 ( 88) 0.0352171 ( 41)-0.0351531 ( 166) 0.0346165 ( 59) 0.0332876 ( 37)-0.0320986 ( 19) 0.0318563 ( 105) 0.0305196 ( 81) 0.0294638 ( 128)-0.0285748 ( 123)-0.0284147 ( 154) 0.0277493 ( 160) 0.0277409 ( 48)-0.0275099 ( 57)-0.0262976 ( 43) 0.0253021 ( 67)-0.0248844 ( 75) 0.0244615 ( 58)-0.0239042 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189921D+01 2 -0.269840D-03 0.103485D+01 3 -0.792556D-02 -0.180224D+00 0.173324D+01 4 0.732626D-01 0.323929D+00 -0.401880D+00 0.260574D+00 5 -0.220546D-01 0.517791D+00 -0.172078D+00 -0.109881D+00 0.965187D+00 6 0.238797D-02 0.871907D-01 0.412311D-01 -0.855848D-02 -0.141464D-01 6 6 0.106945D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192110D+01 2 0.268838D-03 0.169979D+01 3 0.792556D-02 0.180223D+00 0.173449D+01 4 -0.732633D-01 -0.323929D+00 0.401878D+00 0.218576D+00 5 0.220549D-01 -0.517796D+00 0.172079D+00 0.109881D+00 0.340499D+00 6 -0.238787D-02 -0.871904D-01 -0.412308D-01 0.855763D-02 0.141465D-01 6 6 0.855357D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191016D+01 2 -0.500999D-06 0.136732D+01 3 -0.220061D-08 -0.775490D-06 0.173387D+01 4 -0.316426D-06 -0.249039D-06 -0.121527D-05 0.239575D+00 5 0.158824D-06 -0.235894D-05 0.868740D-06 0.909630D-07 0.652843D+00 6 0.512776D-07 0.124865D-06 0.141503D-06 -0.421628D-06 0.545535D-07 6 6 0.962402D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:28:34 2009, MaxMem= 104857600 cpu: 317.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:28:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:28:35 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0480001 Derivative Coupling -0.0048294464 -0.0037342476 0.0061113796 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0083268735 -0.0043880102 -0.0047441789 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0324064520 0.0192968073 -0.0099166118 -0.0116363627 -0.0075884506 -0.0061634644 0.0096746692 -0.0226135417 0.0509982298 0.0205217860 -0.0035880471 0.0040906023 0.0000181690 0.0005524711 0.0005918538 -0.0474461957 -0.0104738202 -0.0405753453 0.0024792103 0.0001380766 -0.0011580551 -0.0080745404 0.0276496999 0.0096955654 0.0002272541 -0.0004208195 0.0003712092 -0.0016678689 0.0051698822 -0.0093011846 Unscaled Gradient Difference 0.0019300179 0.0051104352 -0.0007816405 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0089392455 0.0023351187 -0.0135134107 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0438305914 -0.1414326882 -0.0082120602 0.0550954662 0.0833115045 0.0589069957 -0.1020905839 0.0156412456 0.0206388556 -0.0627507362 0.0300602176 -0.0290061812 -0.0081409068 -0.0048732029 0.0125174423 0.0496890956 0.0673802580 -0.0340313241 -0.0054301739 0.0018246620 0.0012167252 0.0282297885 -0.0626388947 0.0005656521 -0.0005581047 0.0009555573 -0.0023238910 -0.0087436994 0.0023257869 -0.0059771632 Gradient of iOther State 0.0084183676 -0.0022506255 -0.0071212765 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0045551525 0.0013907458 0.0005270551 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0465937561 0.0649985875 0.0841587677 -0.0015817206 -0.0381683384 -0.0212387563 0.0786545638 0.0253399330 -0.1119602696 0.0079392648 -0.0514878889 -0.0153730773 0.0058933034 0.0026917428 -0.0120078736 -0.0186992309 -0.0108654354 0.0920840244 -0.0081823603 -0.0032894085 0.0058299760 -0.0317815639 0.0143271736 -0.0289229025 -0.0021181635 -0.0009884447 0.0029926208 0.0126064482 -0.0016980412 0.0110317118 Gradient of iVec State. 0.0103483855 0.0028598097 -0.0079029170 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0043840930 0.0037258645 -0.0129863556 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0027631647 -0.0764341007 0.0759467074 0.0535137456 0.0451431660 0.0376682394 -0.0234360202 0.0409811785 -0.0913214139 -0.0548114714 -0.0214276713 -0.0443792585 -0.0022476034 -0.0021814601 0.0005095687 0.0309898647 0.0565148226 0.0580527003 -0.0136125343 -0.0014647465 0.0070467011 -0.0035517754 -0.0483117211 -0.0283572505 -0.0026762681 -0.0000328874 0.0006687298 0.0038627488 0.0006277457 0.0050545486 The angle between DerCp and UGrDif has cos=-0.307 and it is: 1.883 rad or :107.90 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0658 But the length of DerCp is:0.1032 and GrDif is:0.2565 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1032) and UGrDif(L=0.2565) is 107.90 degs Angle of Force (L=0.2128) and UGrDif(L=0.2565) is 55.62 degs Angle of Force (L=0.2128) and DerCp (L=0.1032) is 139.40 degs Projected Gradient of iVec State. 0.0033202629 -0.0036723835 0.0004868404 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0127796147 -0.0028363062 -0.0152145814 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0271670791 -0.0077758736 0.0652098188 0.0212726910 0.0097401564 0.0115714582 0.0204483228 0.0060685523 -0.0295524557 -0.0083943545 -0.0353355886 -0.0301207695 0.0002469087 0.0000342594 -0.0024991881 -0.0473809773 0.0220969050 0.0142516707 -0.0086575387 -0.0018342274 0.0051326536 -0.0228892470 0.0075800914 -0.0155950135 -0.0022037601 -0.0008842145 0.0018690835 0.0042909985 0.0068186292 -0.0055395170 Projected Ivec Gradient: RMS= 0.01068 MAX= 0.06521 Leave Link 1003 at Tue Nov 17 13:29:56 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.091321414 RMS 0.019427172 Leave Link 716 at Tue Nov 17 13:29:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:29:57 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.025148695 ECS= 2.034386372 EG= 0.231121084 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.290656151 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.5750779860 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 Leave Link 301 at Tue Nov 17 13:29:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:29:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:29:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:29:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.240663521697456 DIIS: error= 6.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.240663521697456 IErMin= 1 ErrMin= 6.78D-03 ErrMax= 6.78D-03 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.42D-03 MaxDP=2.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.236011688271745 Delta-E= -0.004651833426 Rises=F Damp=F DIIS: error= 3.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.236011688271745 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02 Coeff-Com: -0.577D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D+00 0.156D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.11D-03 MaxDP=1.82D-02 DE=-4.65D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.234392089651408 Delta-E= -0.001619598620 Rises=F Damp=F DIIS: error= 8.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.234392089651408 IErMin= 3 ErrMin= 8.88D-04 ErrMax= 8.88D-04 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 Coeff-Com: 0.323D+00-0.107D+01 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.320D+00-0.106D+01 0.174D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=8.65D-03 DE=-1.62D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.233984991582446 Delta-E= -0.000407098069 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.233984991582446 IErMin= 4 ErrMin= 3.43D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 2.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.272D+00 0.949D+00-0.196D+01 0.228D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.271D+00 0.946D+00-0.195D+01 0.228D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=6.86D-03 DE=-4.07D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.233793900658128 Delta-E= -0.000191090924 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.233793900658128 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 7.23D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.478D-01-0.194D+00 0.611D+00-0.144D+01 0.198D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.477D-01-0.193D+00 0.609D+00-0.144D+01 0.197D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.10D-04 MaxDP=4.92D-03 DE=-1.91D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.233732101245906 Delta-E= -0.000061799412 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.233732101245906 IErMin= 6 ErrMin= 6.84D-05 ErrMax= 6.84D-05 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.771D-01-0.235D+00 0.621D+00-0.127D+01 0.182D+01 Coeff: -0.197D-01 0.771D-01-0.235D+00 0.621D+00-0.127D+01 0.182D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=2.10D-03 DE=-6.18D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.233722909504024 Delta-E= -0.000009191742 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.233722909504024 IErMin= 7 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-02-0.193D-01 0.656D-01-0.169D+00 0.370D+00-0.802D+00 Coeff-Com: 0.155D+01 Coeff: 0.440D-02-0.193D-01 0.656D-01-0.169D+00 0.370D+00-0.802D+00 Coeff: 0.155D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=5.37D-04 DE=-9.19D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.233722174883326 Delta-E= -0.000000734621 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.233722174883326 IErMin= 8 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 6.04D-09 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.139D-01-0.410D-01 0.924D-01-0.180D+00 0.370D+00 Coeff-Com: -0.924D+00 0.167D+01 Coeff: -0.352D-02 0.139D-01-0.410D-01 0.924D-01-0.180D+00 0.370D+00 Coeff: -0.924D+00 0.167D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=1.55D-04 DE=-7.35D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.233722092247774 Delta-E= -0.000000082636 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.233722092247774 IErMin= 9 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 6.79D-10 BMatP= 6.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.538D-02 0.168D-01-0.392D-01 0.814D-01-0.171D+00 Coeff-Com: 0.443D+00-0.109D+01 0.176D+01 Coeff: 0.134D-02-0.538D-02 0.168D-01-0.392D-01 0.814D-01-0.171D+00 Coeff: 0.443D+00-0.109D+01 0.176D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.78D-06 MaxDP=3.81D-05 DE=-8.26D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.233722083534360 Delta-E= -0.000000008713 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.233722083534360 IErMin=10 ErrMin= 5.68D-07 ErrMax= 5.68D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 6.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.633D-03-0.254D-02 0.638D-02-0.153D-01 0.352D-01 Coeff-Com: -0.971D-01 0.270D+00-0.583D+00 0.139D+01 Coeff: -0.145D-03 0.633D-03-0.254D-02 0.638D-02-0.153D-01 0.352D-01 Coeff: -0.971D-01 0.270D+00-0.583D+00 0.139D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=6.76D-06 DE=-8.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.233722083244942 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.233722083244942 IErMin=11 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.273D-03-0.648D-03 0.141D-02-0.203D-02 0.337D-02 Coeff-Com: -0.547D-02 0.203D-02 0.316D-01-0.400D+00 0.137D+01 Coeff: -0.722D-04 0.273D-03-0.648D-03 0.141D-02-0.203D-02 0.337D-02 Coeff: -0.547D-02 0.203D-02 0.316D-01-0.400D+00 0.137D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=2.13D-06 DE=-2.89D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.233722083222432 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.233722083222432 IErMin=12 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-04-0.220D-03 0.554D-03-0.114D-02 0.186D-02-0.356D-02 Coeff-Com: 0.805D-02-0.165D-01 0.220D-01 0.676D-01-0.497D+00 0.142D+01 Coeff: 0.590D-04-0.220D-03 0.554D-03-0.114D-02 0.186D-02-0.356D-02 Coeff: 0.805D-02-0.165D-01 0.220D-01 0.676D-01-0.497D+00 0.142D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=4.45D-07 DE=-2.25D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.233722083220954 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.233722083220954 IErMin=13 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-04 0.952D-04-0.244D-03 0.495D-03-0.814D-03 0.159D-02 Coeff-Com: -0.376D-02 0.838D-02-0.136D-01-0.414D-02 0.139D+00-0.672D+00 Coeff-Com: 0.154D+01 Coeff: -0.256D-04 0.952D-04-0.244D-03 0.495D-03-0.814D-03 0.159D-02 Coeff: -0.376D-02 0.838D-02-0.136D-01-0.414D-02 0.139D+00-0.672D+00 Coeff: 0.154D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.44D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.233722083220840 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.82D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.233722083220840 IErMin=14 ErrMin= 3.82D-09 ErrMax= 3.82D-09 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-05-0.355D-04 0.864D-04-0.162D-03 0.249D-03-0.474D-03 Coeff-Com: 0.112D-02-0.265D-02 0.459D-02-0.368D-02-0.236D-01 0.197D+00 Coeff-Com: -0.741D+00 0.157D+01 Coeff: 0.984D-05-0.355D-04 0.864D-04-0.162D-03 0.249D-03-0.474D-03 Coeff: 0.112D-02-0.265D-02 0.459D-02-0.368D-02-0.236D-01 0.197D+00 Coeff: -0.741D+00 0.157D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=4.85D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=9.76D-09 MaxDP=4.85D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.233722083221 A.U. after 15 cycles Convg = 0.9762D-08 -V/T = 1.0047 KE=-4.926242151150D+01 PE=-1.673030258486D+02 EE= 9.822409145728D+01 Leave Link 502 at Tue Nov 17 13:30:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:30:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.233722083221 ONIOM: gridpoint 2 method: high system: model energy: -230.529534662974 ONIOM: gridpoint 3 method: low system: real energy: 0.160281876713 ONIOM: extrapolated energy = -230.602974869482 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1034) and UGrDif(L=0.2562) is 106.90 degs Angle of Force (L=0.2108) and UGrDif(L=0.2562) is 55.90 degs Angle of Force (L=0.2108) and DerCp (L=0.1034) is 139.56 degs Conical Intersection: SCoef= 0.37471885 EDif= -0.04800010 (' Scaled Projected Gradient of iVec State. ') 0.0029331062 -0.0012717771 0.0001307017 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0116506209 -0.0014149134 -0.0146547801 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0478849496 -0.0611258859 0.0565801625 0.0418549801 0.0408392141 0.0335625595 -0.0176616138 0.0119581146 -0.0219752666 -0.0318539207 -0.0241124742 -0.0409518641 -0.0027902442 -0.0017851021 0.0021692434 -0.0287296130 0.0472594603 0.0016531480 -0.0106893164 -0.0011538366 0.0055893561 -0.0112194452 -0.0163399703 -0.0153574223 -0.0024125168 -0.0005267161 0.0010012233 0.0010330132 0.0076738868 -0.0077470614 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:30:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002933106 0.001271777 -0.000130702 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.011650621 0.001414913 0.014654780 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.047884950 0.061125886 -0.056580162 32 6 -0.041854980 -0.040839214 -0.033562560 33 6 0.017661614 -0.011958115 0.021975267 34 6 0.031853921 0.024112474 0.040951864 35 1 0.002790244 0.001785102 -0.002169243 36 6 0.028729613 -0.047259460 -0.001653148 37 1 0.010689316 0.001153837 -0.005589356 38 6 0.011219445 0.016339970 0.015357422 39 1 0.002412517 0.000526716 -0.001001223 40 1 -0.001033013 -0.007673887 0.007747061 ------------------------------------------------------------------- Cartesian Forces: Max 0.061125886 RMS 0.013641355 Leave Link 716 at Tue Nov 17 13:30:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065567794 RMS 0.008500846 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00518 0.00525 0.00541 0.00570 0.00685 Eigenvalues --- 0.00884 0.01074 0.01120 0.01453 0.01793 Eigenvalues --- 0.01918 0.02093 0.02107 0.02171 0.02240 Eigenvalues --- 0.02854 0.03405 0.03499 0.03670 0.03701 Eigenvalues --- 0.03733 0.03888 0.04327 0.04461 0.04753 Eigenvalues --- 0.04831 0.04858 0.04901 0.04971 0.04979 Eigenvalues --- 0.04982 0.05115 0.05422 0.06160 0.06348 Eigenvalues --- 0.06424 0.06927 0.07310 0.08236 0.08289 Eigenvalues --- 0.08303 0.08305 0.08312 0.08336 0.08431 Eigenvalues --- 0.08480 0.08508 0.09147 0.09269 0.09373 Eigenvalues --- 0.12164 0.12188 0.12207 0.12254 0.12288 Eigenvalues --- 0.12359 0.12691 0.13264 0.14047 0.14450 Eigenvalues --- 0.15226 0.15962 0.16000 0.17180 0.19690 Eigenvalues --- 0.20191 0.21024 0.21912 0.21924 0.21929 Eigenvalues --- 0.21939 0.23028 0.23804 0.29055 0.29651 Eigenvalues --- 0.29880 0.29947 0.30352 0.30398 0.30573 Eigenvalues --- 0.30636 0.30667 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34710 0.35292 Eigenvalues --- 0.36482 0.36488 0.36494 0.36539 0.40397 Eigenvalues --- 0.42447 0.45076 0.62179 2.678441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 73.38 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03355212 RMS(Int)= 0.00080502 Iteration 2 RMS(Cart)= 0.00117283 RMS(Int)= 0.00022853 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00022853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 R2 2.12547 -0.00001 0.00000 0.00000 0.00000 2.12547 R3 2.87687 0.00086 0.00000 0.00002 0.00005 2.87692 R4 2.79485 0.00275 0.00000 0.00222 0.00234 2.79719 R5 2.12066 -0.00001 0.00000 0.00000 0.00000 2.12065 R6 2.12122 0.00001 0.00000 0.00001 0.00001 2.12122 R7 2.87253 0.00032 0.00000 0.00158 0.00147 2.87400 R8 2.12101 0.00001 0.00000 0.00001 0.00001 2.12102 R9 2.11951 0.00002 0.00000 0.00001 0.00001 2.11952 R10 2.86828 0.00019 0.00000 0.00122 0.00116 2.86944 R11 2.12536 -0.00001 0.00000 -0.00001 -0.00001 2.12535 R12 2.11990 -0.00001 0.00000 -0.00001 -0.00001 2.11989 R13 2.86927 0.00002 0.00000 0.00149 0.00137 2.87064 R14 2.11929 -0.00001 0.00000 -0.00001 -0.00001 2.11928 R15 2.12002 0.00003 0.00000 0.00003 0.00003 2.12005 R16 2.87550 -0.00019 0.00000 0.00144 0.00135 2.87685 R17 2.11925 0.00001 0.00000 0.00001 0.00001 2.11926 R18 2.12006 -0.00002 0.00000 -0.00003 -0.00003 2.12003 R19 2.86772 -0.00086 0.00000 0.00039 0.00032 2.86804 R20 2.12534 0.00001 0.00000 0.00001 0.00001 2.12536 R21 2.11989 0.00001 0.00000 0.00001 0.00001 2.11990 R22 2.86791 -0.00022 0.00000 0.00080 0.00077 2.86868 R23 2.11958 -0.00001 0.00000 -0.00001 -0.00001 2.11957 R24 2.12101 0.00000 0.00000 -0.00001 -0.00001 2.12100 R25 2.87152 -0.00100 0.00000 0.00006 0.00002 2.87154 R26 2.12066 -0.00001 0.00000 -0.00001 -0.00001 2.12064 R27 2.12124 0.00000 0.00000 0.00001 0.00001 2.12124 R28 2.87543 -0.00026 0.00000 -0.00112 -0.00102 2.87441 R29 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12399 0.00003 0.00000 0.00003 0.00003 2.12402 R31 2.80185 0.00066 0.00000 0.00243 0.00253 2.80438 R32 2.76270 0.02116 0.00000 0.00697 0.00711 2.76981 R33 2.93868 -0.06186 0.00000 0.00356 0.00385 2.94253 R34 2.75597 -0.06557 0.00000 -0.01251 -0.01262 2.74334 R35 2.02975 0.00008 0.00000 -0.00054 -0.00054 2.02921 R36 2.80381 -0.00898 0.00000 -0.01374 -0.01355 2.79026 R37 2.03922 0.00156 0.00000 0.00089 0.00089 2.04011 R38 2.65586 -0.01892 0.00000 -0.00762 -0.00786 2.64799 R39 2.02659 -0.00042 0.00000 -0.00061 -0.00061 2.02597 R40 2.91161 -0.02947 0.00000 0.01161 0.01153 2.92314 R41 2.02774 -0.00115 0.00000 0.00077 0.00077 2.02851 A1 1.87062 -0.00012 0.00000 0.00156 0.00157 1.87219 A2 1.89673 -0.00055 0.00000 -0.00131 -0.00130 1.89543 A3 1.91890 -0.00067 0.00000 -0.00032 -0.00039 1.91850 A4 1.90378 0.00104 0.00000 0.00522 0.00515 1.90894 A5 1.92481 0.00131 0.00000 0.00442 0.00443 1.92925 A6 1.94716 -0.00099 0.00000 -0.00918 -0.00911 1.93805 A7 1.90371 0.00223 0.00000 -0.00038 -0.00039 1.90332 A8 1.88348 0.00049 0.00000 0.00197 0.00201 1.88549 A9 1.97784 -0.00438 0.00000 -0.00299 -0.00304 1.97479 A10 1.87214 -0.00066 0.00000 0.00046 0.00045 1.87259 A11 1.91203 0.00027 0.00000 -0.00082 -0.00083 1.91120 A12 1.91156 0.00222 0.00000 0.00198 0.00201 1.91357 A13 1.90886 -0.00064 0.00000 -0.00055 -0.00054 1.90831 A14 1.91126 0.00231 0.00000 -0.00042 -0.00033 1.91093 A15 1.95562 -0.00273 0.00000 0.00192 0.00176 1.95738 A16 1.87023 -0.00043 0.00000 0.00006 0.00004 1.87027 A17 1.91216 0.00169 0.00000 -0.00086 -0.00083 1.91133 A18 1.90373 -0.00008 0.00000 -0.00023 -0.00016 1.90357 A19 1.89952 -0.00034 0.00000 0.00094 0.00092 1.90044 A20 1.90386 -0.00146 0.00000 -0.00135 -0.00128 1.90258 A21 1.97602 0.00304 0.00000 0.00142 0.00135 1.97737 A22 1.86489 0.00047 0.00000 -0.00053 -0.00054 1.86436 A23 1.90917 -0.00234 0.00000 0.00051 0.00050 1.90967 A24 1.90710 0.00050 0.00000 -0.00111 -0.00105 1.90604 A25 1.90438 0.00305 0.00000 -0.00181 -0.00171 1.90268 A26 1.92517 0.00049 0.00000 0.00067 0.00066 1.92582 A27 1.95317 -0.00589 0.00000 0.00277 0.00261 1.95578 A28 1.86529 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-0.01272 1.46273 D43 -2.73723 -0.00140 0.00000 0.00776 0.00762 -2.72961 D44 -0.70462 -0.00105 0.00000 0.00682 0.00676 -0.69787 D45 1.42715 -0.00316 0.00000 0.00784 0.00769 1.43484 D46 -0.63005 -0.00056 0.00000 0.00583 0.00578 -0.62426 D47 1.40256 -0.00021 0.00000 0.00489 0.00492 1.40748 D48 -2.74885 -0.00232 0.00000 0.00591 0.00585 -2.74300 D49 1.40482 0.00031 0.00000 0.00451 0.00449 1.40931 D50 -2.84576 0.00066 0.00000 0.00357 0.00362 -2.84213 D51 -0.71399 -0.00144 0.00000 0.00459 0.00456 -0.70943 D52 -0.49800 0.00083 0.00000 0.00336 0.00335 -0.49465 D53 1.54097 0.00113 0.00000 0.00287 0.00281 1.54378 D54 -2.60111 0.00249 0.00000 0.00585 0.00581 -2.59530 D55 -2.61671 -0.00055 0.00000 0.00306 0.00309 -2.61362 D56 -0.57775 -0.00025 0.00000 0.00256 0.00255 -0.57520 D57 1.56337 0.00110 0.00000 0.00555 0.00555 1.56891 D58 1.62395 -0.00087 0.00000 0.00415 0.00411 1.62806 D59 -2.62027 -0.00057 0.00000 0.00365 0.00357 -2.61670 D60 -0.47916 0.00078 0.00000 0.00664 0.00656 -0.47259 D61 -1.20452 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-0.03332 3.02506 D80 -1.17972 0.00024 0.00000 -0.02717 -0.02728 -1.20700 D81 0.93351 -0.00049 0.00000 -0.03312 -0.03327 0.90024 D82 0.93923 0.00027 0.00000 -0.02325 -0.02326 0.91597 D83 2.98430 0.00112 0.00000 -0.01713 -0.01722 2.96709 D84 -1.18564 0.00039 0.00000 -0.02308 -0.02321 -1.20886 D85 -1.09815 -0.00072 0.00000 -0.02654 -0.02652 -1.12467 D86 0.94692 0.00013 0.00000 -0.02042 -0.02047 0.92645 D87 3.06016 -0.00060 0.00000 -0.02636 -0.02647 3.03369 D88 1.22622 0.00332 0.00000 0.03775 0.03759 1.26381 D89 -1.34022 -0.00181 0.00000 -0.04652 -0.04646 -1.38668 D90 -0.88796 0.00329 0.00000 0.03873 0.03853 -0.84943 D91 2.82879 -0.00184 0.00000 -0.04554 -0.04553 2.78326 D92 -2.95999 0.00225 0.00000 0.03236 0.03225 -2.92774 D93 0.75676 -0.00289 0.00000 -0.05192 -0.05180 0.70496 D94 3.09628 -0.01659 0.00000 -0.09244 -0.09217 3.00411 D95 -0.06369 -0.01173 0.00000 -0.05750 -0.05742 -0.12111 D96 -0.60133 -0.02107 0.00000 -0.01461 -0.01439 -0.61572 D97 2.52188 -0.01621 0.00000 0.02033 0.02036 2.54225 D98 -2.40341 0.00864 0.00000 0.06978 0.07073 -2.33268 D99 -0.44641 0.00317 0.00000 0.08648 0.08726 -0.35915 D100 1.28017 0.01152 0.00000 0.00105 0.00103 1.28120 D101 -3.04601 0.00605 0.00000 0.01775 0.01755 -3.02846 D102 -0.15356 -0.01178 0.00000 0.00248 0.00250 -0.15106 D103 3.05035 -0.00011 0.00000 -0.00887 -0.00898 3.04138 D104 3.00642 -0.01661 0.00000 -0.03244 -0.03231 2.97411 D105 -0.07285 -0.00493 0.00000 -0.04379 -0.04379 -0.11665 D106 -1.38594 -0.01495 0.00000 0.00498 0.00469 -1.38125 D107 2.11677 -0.00628 0.00000 -0.04969 -0.05065 2.06612 D108 2.87414 -0.00327 0.00000 0.02205 0.02243 2.89657 D109 0.09366 0.00540 0.00000 -0.03262 -0.03291 0.06075 D110 3.03585 0.01272 0.00000 -0.01980 -0.02004 3.01581 D111 0.04158 0.00906 0.00000 0.00111 0.00093 0.04251 D112 -0.16791 0.00096 0.00000 -0.00859 -0.00867 -0.17658 D113 3.12100 -0.00270 0.00000 0.01233 0.01230 3.13330 D114 -2.11873 0.01516 0.00000 0.03879 0.03879 -2.07994 D115 0.87584 0.01887 0.00000 0.01906 0.01917 0.89501 D116 0.64838 0.00763 0.00000 0.10306 0.10252 0.75091 D117 -2.64023 0.01134 0.00000 0.08332 0.08290 -2.55733 Item Value Threshold Converged? Maximum Force 0.065568 0.000450 NO RMS Force 0.008501 0.000300 NO Maximum Displacement 0.165127 0.001800 NO RMS Displacement 0.033659 0.001200 NO Predicted change in Energy=-9.313079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:30:01 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461979 1.559264 1.788987 2 1 0 -0.657576 0.523086 1.399886 3 1 0 -1.371079 1.874289 2.371533 4 6 0 -0.272430 2.495389 0.603473 5 1 0 -0.305548 3.556912 0.965977 6 1 0 -1.140832 2.353597 -0.093511 7 6 0 1.028994 2.255113 -0.145905 8 1 0 1.371144 1.201039 0.031955 9 1 0 0.851724 2.363943 -1.248049 10 6 0 2.120837 3.221182 0.278655 11 1 0 2.179663 3.233367 1.401733 12 1 0 1.836842 4.257739 -0.042785 13 6 0 3.484571 2.876128 -0.294730 14 1 0 3.572873 3.320906 -1.320441 15 1 0 3.588606 1.765248 -0.411982 16 6 0 4.619366 3.407167 0.570038 17 1 0 5.540789 3.523426 -0.058567 18 1 0 4.348337 4.430655 0.941004 19 6 0 4.925301 2.493371 1.742555 20 1 0 3.988560 1.941209 2.029892 21 1 0 5.678495 1.720416 1.436491 22 6 0 5.427958 3.246951 2.960708 23 1 0 6.455239 3.652905 2.765898 24 1 0 4.752828 4.125302 3.140843 25 6 0 5.434351 2.374330 4.204708 26 1 0 5.649572 1.311806 3.914799 27 1 0 6.246135 2.704494 4.906159 28 6 0 4.098963 2.415978 4.931806 29 1 0 4.100981 1.668738 5.772409 30 1 0 3.961716 3.435564 5.384516 31 6 0 3.006416 2.125515 3.970418 32 6 0 2.827129 0.761798 3.463987 33 6 0 2.518801 3.267516 3.030903 34 6 0 1.645540 0.487932 2.666292 35 1 0 3.539019 -0.009763 3.689766 36 6 0 1.169933 2.820824 3.432396 37 1 0 2.754463 4.266922 3.364284 38 6 0 0.735824 1.553708 2.658618 39 1 0 1.464906 -0.448186 2.175932 40 1 0 0.485046 3.463537 3.952130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123977 0.000000 3 H 1.124750 1.810783 0.000000 4 C 1.522400 2.161618 2.172287 0.000000 5 H 2.166198 3.084851 2.437656 1.122202 0.000000 6 H 2.153045 2.411336 2.521744 1.122503 1.807811 7 C 2.539884 2.869479 3.498981 1.520856 2.170706 8 H 2.564338 2.539008 3.666971 2.168712 3.038722 9 H 3.405423 3.560660 4.275744 2.170053 2.768459 10 C 3.422574 4.031931 4.288093 2.521906 2.544105 11 H 3.151327 3.923717 3.923694 2.682273 2.543785 12 H 3.990204 4.717102 4.669103 2.823571 2.469533 13 C 4.653092 5.056275 5.629385 3.881596 4.051895 14 H 5.389986 5.755404 6.337668 4.378273 4.508387 15 H 4.614535 4.780784 5.688437 4.058553 4.502584 16 C 5.542621 6.070642 6.440538 4.976155 4.943073 17 H 6.580625 7.039096 7.509924 5.940427 5.935527 18 H 5.665960 6.367011 6.425973 5.021022 4.735261 19 C 5.467861 5.930259 6.357930 5.321082 5.394069 20 H 4.473390 4.898425 5.370934 4.527452 4.709754 21 H 6.152694 6.448313 7.112979 6.058713 6.277171 22 C 6.237995 6.847579 6.961195 6.214163 6.078497 23 H 7.292846 7.890114 8.035562 7.160828 6.996940 24 H 5.967100 6.728995 6.569713 5.860724 5.535367 25 C 6.423921 6.957422 7.065724 6.749141 6.695844 26 H 6.475444 6.835715 7.210243 6.887370 7.014237 27 H 7.485126 8.044484 8.070657 7.813355 7.692607 28 C 5.604772 6.219499 6.063810 6.152223 6.035665 29 H 6.058073 6.563181 6.446057 6.821142 6.788556 30 H 6.001451 6.760005 6.320946 6.455253 6.143921 31 C 4.136309 4.753973 4.667120 4.714230 4.695176 32 C 3.776216 4.057175 4.478397 4.560169 4.885323 33 C 3.653154 4.503498 4.184139 3.778832 3.510644 34 C 2.521717 2.628567 3.332995 3.458860 4.014531 35 H 4.699234 4.810290 5.421849 5.507099 5.909391 36 C 2.637322 3.570783 2.911718 3.192041 2.966833 37 H 4.489819 5.432972 4.871380 4.463462 3.952172 38 C 1.480210 2.141998 2.150402 2.475270 2.821758 39 H 2.809354 2.459786 3.670825 3.762393 4.543051 40 H 3.033530 4.057807 2.910189 3.567154 3.090449 6 7 8 9 10 6 H 0.000000 7 C 2.172691 0.000000 8 H 2.766615 1.122396 0.000000 9 H 2.302899 1.121601 1.805700 0.000000 10 C 3.395540 1.518440 2.168843 2.162482 0.000000 11 H 3.746390 2.162453 2.580766 3.088797 1.124684 12 H 3.534808 2.161888 3.092875 2.451445 1.121796 13 C 4.659172 2.537256 2.716472 2.846583 1.519080 14 H 4.965889 2.997794 3.342218 2.885423 2.162281 15 H 4.776521 2.619614 2.330783 2.923690 2.179694 16 C 5.893232 3.838043 3.963266 4.311482 2.522329 17 H 6.783346 4.687488 4.773638 4.974595 3.449803 18 H 5.959476 4.114898 4.485584 4.614060 2.619787 19 C 6.339451 4.336387 4.150699 5.055145 3.246187 20 H 5.566827 3.686687 3.374977 4.556681 2.862438 21 H 7.017481 4.940419 4.560235 5.560449 4.031106 22 C 7.298995 5.475917 5.405653 6.279749 4.258065 23 H 8.219775 6.314788 6.271691 7.012315 5.015955 24 H 6.952353 5.307283 5.445391 6.130527 3.992108 25 C 7.855454 6.192674 5.941223 7.122719 5.206767 26 H 7.953708 6.223254 5.778727 7.126102 5.414724 27 H 8.926763 7.276252 7.055761 8.190843 6.220839 28 C 7.260383 5.935801 5.738084 6.981251 5.119878 29 H 7.896497 6.693831 6.373662 7.767097 6.042548 30 H 7.564088 6.370234 6.352485 7.403468 5.431815 31 C 5.810956 4.568491 4.363515 5.650835 3.951437 32 C 5.561864 4.300535 3.753887 5.354658 4.085800 33 C 4.897971 3.651930 3.818525 4.680279 2.781257 34 C 4.342935 3.378093 2.742908 4.412666 3.660243 35 H 6.465266 5.112950 4.421007 6.102298 4.907741 36 C 4.241457 3.625483 3.771895 4.713445 3.318221 37 H 5.548917 4.398414 4.734726 5.339978 3.319061 38 C 3.425766 2.905730 2.725320 3.991486 3.219155 39 H 4.448621 3.590094 2.706542 4.472997 4.182603 40 H 4.499185 4.306978 4.612141 5.327797 4.028520 11 12 13 14 15 11 H 0.000000 12 H 1.803745 0.000000 13 C 2.169883 2.165026 0.000000 14 H 3.059237 2.350290 1.121476 0.000000 15 H 2.725813 3.068793 1.121885 1.801560 0.000000 16 C 2.583423 2.973460 1.522362 2.162522 2.173184 17 H 3.676110 3.776068 2.168594 2.346495 2.650870 18 H 2.519705 2.702840 2.165567 2.635720 3.084178 19 C 2.863962 3.979825 2.524428 3.449032 2.637982 20 H 2.310057 3.780501 2.555767 3.647066 2.480660 21 H 3.812093 4.835758 3.024252 3.820457 2.790430 22 C 3.603055 4.789444 3.809480 4.666374 4.117487 23 H 4.507494 5.439127 4.335400 5.011629 4.677580 24 H 3.231289 4.319259 3.869376 4.684272 4.421293 25 C 4.380366 5.876265 4.929339 5.906639 5.009150 26 H 4.695547 6.235214 4.985425 5.979707 4.813962 27 H 5.394154 6.807824 5.891089 6.804178 6.018909 28 C 4.100396 5.766786 5.282603 6.339263 5.407401 29 H 5.024175 6.756162 6.216745 7.301854 6.206330 30 H 4.367969 5.886140 5.726645 6.717201 6.043886 31 C 2.917019 4.692556 4.357011 5.453717 4.435557 32 C 3.283405 5.049724 4.362404 5.476853 4.075524 33 C 1.664444 3.300479 3.485072 4.477512 3.905732 34 C 3.069497 4.646196 4.225301 5.256843 3.857825 35 H 4.195334 5.919536 4.920116 6.016367 4.469615 36 C 2.305068 3.819211 4.387719 5.349174 4.662989 37 H 2.291340 3.528488 3.981928 4.848855 4.605905 38 C 2.546701 3.977638 4.245783 5.196609 4.196630 39 H 3.829372 5.216011 4.608067 5.556456 4.013314 40 H 3.070705 4.291556 5.232401 6.111876 5.617984 16 17 18 19 20 16 C 0.000000 17 H 1.121464 0.000000 18 H 1.121873 1.801152 0.000000 19 C 1.517700 2.164227 2.174498 0.000000 20 H 2.162896 3.045404 2.740886 1.124690 0.000000 21 H 2.172009 2.346275 3.059448 1.121800 1.804648 22 C 2.528792 3.034006 2.577972 1.518039 2.154819 23 H 2.872736 2.971630 2.893816 2.175422 3.091296 24 H 2.672558 3.349532 2.257465 2.155958 2.566822 25 C 3.865459 4.416703 4.007451 2.517042 2.647211 26 H 4.079128 4.548707 4.501543 2.576685 2.589977 27 H 4.684236 5.081010 4.722682 3.434758 3.735258 28 C 4.503143 5.311226 4.477456 3.295473 2.942567 29 H 5.509584 6.285952 5.570623 4.195145 3.754106 30 H 4.859270 5.668187 4.569954 3.883310 3.672508 31 C 3.975780 4.960839 4.036307 2.963244 2.182709 32 C 4.311036 5.234399 4.705319 3.219316 2.190105 33 C 3.238476 4.329287 3.011274 2.837319 2.218401 34 C 4.664746 5.640217 5.082007 3.953721 2.829623 35 H 4.751343 5.526347 5.284695 3.461082 2.600685 36 C 4.520562 5.637806 4.347510 4.131050 3.268853 37 H 3.467688 4.475748 2.905087 3.238523 2.951701 38 C 4.783239 5.860937 4.927197 4.390200 3.335528 39 H 5.233857 6.113879 5.800199 4.562336 3.478415 40 H 5.341753 6.453667 4.992716 5.053643 4.276341 21 22 23 24 25 21 H 0.000000 22 C 2.171708 0.000000 23 H 2.470863 1.121631 0.000000 24 H 3.089522 1.122385 1.806086 0.000000 25 C 2.854861 1.519554 2.178793 2.159209 0.000000 26 H 2.511933 2.168915 2.729435 3.052690 1.122196 27 H 3.650920 2.179094 2.350303 2.713853 1.122512 28 C 3.898199 2.518327 3.431207 2.560639 1.521075 29 H 4.614260 3.486730 4.303319 3.658517 2.175643 30 H 4.634216 2.839064 3.622437 2.477027 2.164906 31 C 3.704713 2.853244 3.959567 2.781600 2.451871 32 C 3.627668 3.632298 4.691376 3.889202 3.153813 33 C 3.862555 2.910076 3.964126 2.395571 3.267420 34 C 4.392739 4.691008 5.758488 4.807380 4.503367 35 H 3.556420 3.834815 4.772107 4.344354 3.088908 36 C 5.051897 4.305212 5.391757 3.824108 4.356729 37 H 4.330248 2.889774 3.798793 2.015799 3.386742 38 C 5.094250 4.997445 6.093426 4.793950 5.013978 39 H 4.796242 5.475007 6.486172 5.714742 5.276270 40 H 6.028169 5.046009 6.089845 4.394324 5.074031 26 27 28 29 30 26 H 0.000000 27 H 1.810597 0.000000 28 C 2.158214 2.166621 0.000000 29 H 2.444637 2.534731 1.124715 0.000000 30 H 3.085332 2.445783 1.123983 1.814257 0.000000 31 C 2.766133 3.421492 1.484013 2.157287 2.151395 32 C 2.910658 4.188500 2.551150 2.788199 3.482060 33 C 3.795761 4.210296 2.614472 3.546159 2.765816 34 C 4.274321 5.576345 3.856061 4.131763 4.630546 35 H 2.500324 4.021850 2.782162 2.733234 3.862788 36 C 4.751528 5.287091 3.315320 3.923520 3.461608 37 H 4.173421 4.124358 2.773229 3.789820 2.495987 38 C 5.077542 6.061293 4.149891 4.586198 4.623665 39 H 4.861344 6.344579 4.768285 4.936082 5.622507 40 H 5.594968 5.888672 3.888128 4.428285 3.760285 31 32 33 34 35 31 C 0.000000 32 C 1.465721 0.000000 33 C 1.557121 2.561494 0.000000 34 C 2.496880 1.451714 2.936259 0.000000 35 H 2.218523 1.073811 3.495068 2.209177 0.000000 36 C 2.036073 2.643271 1.476542 2.501101 3.700139 37 H 2.239756 3.507295 1.079580 3.999710 4.360219 38 C 2.683910 2.376825 2.500948 1.401257 3.371292 39 H 3.495765 2.231322 3.955769 1.072100 2.604967 40 H 2.854460 3.608743 2.241259 3.443015 4.632429 36 37 38 39 40 36 C 0.000000 37 H 2.146293 0.000000 38 C 1.546857 3.454620 0.000000 39 H 3.514561 5.030645 2.184520 0.000000 40 H 1.073440 2.478153 2.320239 4.406425 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7912768 0.4821217 0.3513458 Leave Link 202 at Tue Nov 17 13:30:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:30:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 566.202533137 ECS= 6.335462775 EG= 0.737502204 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 573.275498116 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7153496245 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 Leave Link 301 at Tue Nov 17 13:30:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:30:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:30:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:30:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.176584247115102 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.176584247115102 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.84D-04 MaxDP=1.38D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.170952713364045 Delta-E= -0.005631533751 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.170952713364045 IErMin= 2 ErrMin= 2.36D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: -0.543D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D+00 0.153D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=1.17D-02 DE=-5.63D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.169461848464266 Delta-E= -0.001490864900 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.169461848464266 IErMin= 3 ErrMin= 6.67D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.189D+00-0.685D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.188D+00-0.681D+00 0.149D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=4.52D-03 DE=-1.49D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.169284675659583 Delta-E= -0.000177172805 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.169284675659583 IErMin= 4 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.622D-01 0.259D+00-0.865D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.621D-01 0.258D+00-0.863D+00 0.167D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=2.48D-03 DE=-1.77D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.169224169319591 Delta-E= -0.000060506340 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.169224169319591 IErMin= 5 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 3.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.371D-01 0.127D+00-0.180D+00-0.513D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.370D-01 0.127D+00-0.180D+00-0.512D+00 0.160D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=2.24D-03 DE=-6.05D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.169194107385351 Delta-E= -0.000030061934 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.169194107385351 IErMin= 6 ErrMin= 8.68D-05 ErrMax= 8.68D-05 EMaxC= 1.00D-01 BMatC= 5.75D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.172D-01-0.196D-01 0.323D-01-0.554D+00 0.153D+01 Coeff: -0.524D-02 0.172D-01-0.196D-01 0.323D-01-0.554D+00 0.153D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.68D-05 MaxDP=1.57D-03 DE=-3.01D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.169182429883790 Delta-E= -0.000011677502 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.169182429883790 IErMin= 7 ErrMin= 5.23D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 5.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.105D-01-0.168D-01 0.787D-01-0.218D+00-0.337D+00 Coeff-Com: 0.149D+01 Coeff: -0.343D-02 0.105D-01-0.168D-01 0.787D-01-0.218D+00-0.337D+00 Coeff: 0.149D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=1.17D-03 DE=-1.17D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.169177900998079 Delta-E= -0.000004528886 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.169177900998079 IErMin= 8 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.138D-01-0.320D-01 0.720D-01-0.483D-01-0.166D+00 Coeff-Com: -0.155D+00 0.132D+01 Coeff: -0.399D-02 0.138D-01-0.320D-01 0.720D-01-0.483D-01-0.166D+00 Coeff: -0.155D+00 0.132D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=6.36D-04 DE=-4.53D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.169176744413562 Delta-E= -0.000001156585 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.169176744413562 IErMin= 9 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 7.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.522D-02-0.145D-01 0.229D-01-0.291D-03 0.193D-01 Coeff-Com: -0.174D+00-0.131D+00 0.127D+01 Coeff: -0.137D-02 0.522D-02-0.145D-01 0.229D-01-0.291D-03 0.193D-01 Coeff: -0.174D+00-0.131D+00 0.127D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.85D-04 DE=-1.16D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.169176520739370 Delta-E= -0.000000223674 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.169176520739370 IErMin=10 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03 0.183D-02-0.369D-02 0.992D-03 0.135D-01-0.129D-01 Coeff-Com: 0.267D-01-0.881D-01-0.223D+00 0.129D+01 Coeff: -0.537D-03 0.183D-02-0.369D-02 0.992D-03 0.135D-01-0.129D-01 Coeff: 0.267D-01-0.881D-01-0.223D+00 0.129D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=8.15D-05 DE=-2.24D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.169176486491665 Delta-E= -0.000000034248 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.169176486491665 IErMin=11 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.447D-03-0.135D-02 0.234D-02-0.303D-02 0.540D-02 Coeff-Com: -0.655D-02 0.197D-01-0.378D-02-0.418D+00 0.140D+01 Coeff: -0.111D-03 0.447D-03-0.135D-02 0.234D-02-0.303D-02 0.540D-02 Coeff: -0.655D-02 0.197D-01-0.378D-02-0.418D+00 0.140D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.36D-05 DE=-3.42D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.169176480361784 Delta-E= -0.000000006130 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.169176480361784 IErMin=12 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 5.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04 0.253D-03-0.468D-03 0.577D-03 0.431D-03-0.144D-02 Coeff-Com: 0.101D-02-0.768D-02-0.210D-02 0.105D+00-0.675D+00 0.158D+01 Coeff: -0.792D-04 0.253D-03-0.468D-03 0.577D-03 0.431D-03-0.144D-02 Coeff: 0.101D-02-0.768D-02-0.210D-02 0.105D+00-0.675D+00 0.158D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.93D-07 MaxDP=1.34D-05 DE=-6.13D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.169176479125099 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.169176479125099 IErMin=13 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04 0.547D-04-0.120D-03 0.203D-03-0.401D-03 0.561D-03 Coeff-Com: -0.780D-03 0.150D-02-0.106D-02-0.112D-01 0.104D+00-0.500D+00 Coeff-Com: 0.141D+01 Coeff: -0.149D-04 0.547D-04-0.120D-03 0.203D-03-0.401D-03 0.561D-03 Coeff: -0.780D-03 0.150D-02-0.106D-02-0.112D-01 0.104D+00-0.500D+00 Coeff: 0.141D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=4.54D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.169176479013800 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.169176479013800 IErMin=14 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 8.38D-13 BMatP= 9.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-05 0.227D-04-0.600D-04 0.887D-04-0.274D-04-0.121D-03 Coeff-Com: 0.867D-04-0.111D-03 0.444D-03 0.530D-03-0.635D-02 0.541D-01 Coeff-Com: -0.380D+00 0.133D+01 Coeff: -0.601D-05 0.227D-04-0.600D-04 0.887D-04-0.274D-04-0.121D-03 Coeff: 0.867D-04-0.111D-03 0.444D-03 0.530D-03-0.635D-02 0.541D-01 Coeff: -0.380D+00 0.133D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=1.23D-06 DE=-1.11D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.169176479007092 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.169176479007092 IErMin=15 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 8.56D-14 BMatP= 8.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-05 0.909D-05-0.162D-04 0.225D-04-0.281D-04 0.288D-04 Coeff-Com: -0.974D-05 0.714D-04-0.107D-03-0.281D-03 0.322D-02-0.133D-01 Coeff-Com: 0.837D-01-0.481D+00 0.141D+01 Coeff: -0.297D-05 0.909D-05-0.162D-04 0.225D-04-0.281D-04 0.288D-04 Coeff: -0.974D-05 0.714D-04-0.107D-03-0.281D-03 0.322D-02-0.133D-01 Coeff: 0.837D-01-0.481D+00 0.141D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.68D-07 DE=-6.71D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.169176479006183 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.169176479006183 IErMin=16 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 8.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.16D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.653D-06-0.428D-05 0.721D-05 0.110D-05-0.381D-05-0.174D-05 Coeff-Com: -0.179D-04 0.267D-04 0.763D-04-0.740D-03 0.395D-02-0.276D-01 Coeff-Com: 0.166D+00-0.753D+00 0.161D+01 Coeff: 0.653D-06-0.428D-05 0.721D-05 0.110D-05-0.381D-05-0.174D-05 Coeff: -0.179D-04 0.267D-04 0.763D-04-0.740D-03 0.395D-02-0.276D-01 Coeff: 0.166D+00-0.753D+00 0.161D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=1.71D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=7.97D-09 MaxDP=1.71D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.169176479006 A.U. after 17 cycles Convg = 0.7969D-08 -V/T = 1.0012 KE=-1.436237478950D+02 PE=-1.118802409419D+03 EE= 6.018799841685D+02 Leave Link 502 at Tue Nov 17 13:30:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:30:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:30:03 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.2405753055 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:30:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.288D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:30:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:30:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.869404545254 Leave Link 401 at Tue Nov 17 13:30:05 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:30:06 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000613 CU -0.000833 UV -0.000674 TOTAL -230.528116 ITN= 1 MaxIt= 64 E= -230.5259967776 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5285368617 DE=-2.54D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5288965221 DE=-3.60D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5289529845 DE=-5.65D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5289537382 DE=-7.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5289441418 DE= 9.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5289351803 DE= 8.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5289285081 DE= 6.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5289239426 DE= 4.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5289209237 DE= 3.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5289189527 DE= 1.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5289176742 DE= 1.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5289168445 DE= 8.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5289163053 DE= 5.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5289159536 DE= 3.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5289157234 DE= 2.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5289155721 DE= 1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5289154722 DE= 9.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5289154061 DE= 6.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5289153620 DE= 4.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5289153326 DE= 2.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5289153129 DE= 1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5289152997 DE= 1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5289152907 DE= 8.93D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5741373413 ( 1) 0.7622965 ( 9) 0.3626788 ( 14)-0.2046562 ( 22)-0.2023838 ( 4) 0.1593895 ( 11)-0.1480748 ( 2) 0.1332316 ( 5) 0.1194210 ( 47)-0.1157923 ( 13) 0.1083283 ( 6) 0.0974190 ( 20)-0.0943331 ( 64)-0.0749691 ( 101)-0.0731010 ( 31)-0.0574931 ( 67) 0.0529703 ( 73) 0.0525651 ( 28) 0.0517923 ( 52) 0.0506919 ( 21) 0.0491526 ( 7) 0.0483660 ( 38) 0.0476260 ( 23)-0.0467000 ( 69)-0.0463583 ( 58) 0.0463455 ( 37) 0.0445697 ( 36) 0.0402199 ( 125)-0.0395866 ( 152)-0.0371981 ( 48)-0.0371442 ( 19) 0.0361587 ( 78) 0.0356415 ( 17) 0.0343573 ( 41) 0.0343289 ( 45)-0.0337263 ( 131) 0.0327860 ( 29)-0.0318366 ( 30) 0.0316166 ( 80)-0.0304048 ( 108) 0.0293678 ( 53) 0.0284796 ( 68) 0.0283630 ( 3)-0.0272304 ( 33) 0.0268805 ( 24) 0.0261265 ( 88)-0.0255935 ( 158) 0.0252488 ( 26) 0.0239345 ( 66)-0.0235369 ( 32) 0.0231815 ( ( 2) EIGENVALUE -230.5289152847 ( 9) 0.7468577 ( 1)-0.3123427 ( 20)-0.2330463 ( 13)-0.2178342 ( 5)-0.1874823 ( 14) 0.1424356 ( 64)-0.1352044 ( 22)-0.1316408 ( 4)-0.1180392 ( 23)-0.1179403 ( 11) 0.1080694 ( 7) 0.1018679 ( 38) 0.0795866 ( 152)-0.0793068 ( 17)-0.0780690 ( 78) 0.0780386 ( 52)-0.0727435 ( 6) 0.0656454 ( 131) 0.0630639 ( 68) 0.0617880 ( 47) 0.0609402 ( 53) 0.0607820 ( 21) 0.0551120 ( 30)-0.0534920 ( 106) 0.0516818 ( 32)-0.0504285 ( 31)-0.0500733 ( 2) 0.0453275 ( 41)-0.0438274 ( 37)-0.0425025 ( 109)-0.0390829 ( 88) 0.0383241 ( 96) 0.0367356 ( 59) 0.0360093 ( 57)-0.0312073 ( 26) 0.0309282 ( 166) 0.0306484 ( 123)-0.0303013 ( 101) 0.0301805 ( 67)-0.0301170 ( 160) 0.0299445 ( 58)-0.0292188 ( 65) 0.0291222 ( 105) 0.0273916 ( 128)-0.0272768 ( 45)-0.0267276 ( 81) 0.0263727 ( 43) 0.0258739 ( 154) 0.0254097 ( 125) 0.0248664 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190305D+01 2 0.270281D-02 0.109515D+01 3 -0.565527D-02 -0.198432D+00 0.173382D+01 4 0.717451D-01 0.250159D+00 -0.393238D+00 0.256751D+00 5 -0.117022D-02 0.697919D+00 -0.735668D-01 -0.160261D+00 0.908036D+00 6 0.335472D-02 0.920991D-01 0.238638D-01 -0.798951D-02 0.115015D-02 6 6 0.103196D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192140D+01 2 -0.270300D-02 0.163226D+01 3 0.565525D-02 0.198432D+00 0.175705D+01 4 -0.717452D-01 -0.250159D+00 0.393238D+00 0.197828D+00 5 0.117026D-02 -0.697920D+00 0.735671D-01 0.160261D+00 0.405060D+00 6 -0.335472D-02 -0.920990D-01 -0.238637D-01 0.798935D-02 -0.115010D-02 6 6 0.864057D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191222D+01 2 -0.956371D-07 0.136371D+01 3 -0.981110D-08 -0.125647D-06 0.174543D+01 4 -0.521717D-07 -0.809100D-07 -0.215148D-06 0.227289D+00 5 0.213898D-07 -0.338075D-06 0.133431D-06 0.430956D-07 0.656548D+00 6 -0.102453D-08 0.224541D-07 0.309327D-07 -0.829914D-07 0.254269D-07 6 6 0.948010D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:35:33 2009, MaxMem= 104857600 cpu: 326.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:35:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:35:34 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0452221 Derivative Coupling -0.0042789820 -0.0026177000 0.0060293568 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0100406137 -0.0033199745 -0.0066877928 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0416585860 -0.0074680195 -0.0106735685 -0.0017455339 0.0070987406 0.0044403349 -0.0057799188 -0.0198879136 0.0514087746 0.0090986188 0.0020473611 -0.0020623523 -0.0013339429 -0.0001469572 0.0028670338 -0.0430720637 0.0032851622 -0.0448439651 0.0014714338 0.0004284779 -0.0008584657 -0.0024029936 0.0147977154 0.0100854382 0.0000756628 -0.0002314045 0.0000001426 -0.0037314803 0.0060145120 -0.0097049365 Unscaled Gradient Difference 0.0045571890 0.0071689505 -0.0043835418 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034508666 0.0056908184 -0.0098301371 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0235078864 -0.1460651489 -0.0052273413 0.0584438612 0.0819884298 0.0585487492 -0.1013247291 0.0253829521 -0.0068801997 -0.0711846837 0.0301448364 -0.0278886492 -0.0078006462 -0.0048591465 0.0119414740 0.0737363153 0.0699031785 -0.0092819568 -0.0069889948 0.0019487122 0.0018727809 0.0320134358 -0.0720354257 -0.0063585174 -0.0006768145 0.0011977074 -0.0024456915 -0.0077336862 -0.0004658642 -0.0000669694 Gradient of iOther State 0.0062786020 -0.0031396240 -0.0059802841 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019994688 -0.0020998046 0.0012364855 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0353277049 0.0701406343 0.0778438611 -0.0052538122 -0.0419964637 -0.0242700537 0.0690481736 0.0267835257 -0.0941394319 0.0124064688 -0.0488741823 -0.0118905343 0.0051251708 0.0022474925 -0.0113402689 -0.0215321744 -0.0129405605 0.0749556150 -0.0042862410 -0.0029175127 0.0056145838 -0.0345807652 0.0154660789 -0.0236222791 -0.0014784371 -0.0007762043 0.0031635513 0.0116001883 -0.0018933792 0.0084287554 Gradient of iVec State. 0.0108357910 0.0040293265 -0.0103638258 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014513978 0.0035910138 -0.0085936516 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0118198185 -0.0759245147 0.0726165198 0.0531900490 0.0399919661 0.0342786955 -0.0322765555 0.0521664778 -0.1010196316 -0.0587782148 -0.0187293460 -0.0397791835 -0.0026754754 -0.0026116540 0.0006012051 0.0522041409 0.0569626180 0.0656736582 -0.0112752357 -0.0009688005 0.0074873648 -0.0025673294 -0.0565693468 -0.0299807966 -0.0021552516 0.0004215031 0.0007178598 0.0038665022 -0.0023592434 0.0083617860 The angle between DerCp and UGrDif has cos=-0.061 and it is: 1.632 rad or : 93.49 degrees. The length**2 of DerCp is:0.0097 and GrDif is:0.0704 But the length of DerCp is:0.0986 and GrDif is:0.2654 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0986) and UGrDif(L=0.2654) is 93.49 degs Angle of Force (L=0.2262) and UGrDif(L=0.2654) is 47.46 degs Angle of Force (L=0.2262) and DerCp (L=0.0986) is 126.36 degs Projected Gradient of iVec State. 0.0029061324 -0.0032199985 -0.0003059899 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123153813 -0.0037411389 -0.0117068872 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0282239899 -0.0054504106 0.0619210749 0.0189793772 0.0041259702 0.0078675780 0.0158496984 0.0130106298 -0.0319564608 -0.0082533978 -0.0326309064 -0.0271317556 -0.0000995185 -0.0001382970 -0.0022942880 -0.0428688244 0.0228685700 0.0137963268 -0.0055803512 -0.0014913421 0.0053717801 -0.0231444181 0.0016598865 -0.0136899850 -0.0016886440 -0.0005280690 0.0020568717 0.0033605748 0.0055351059 -0.0039282648 Projected Ivec Gradient: RMS= 0.01006 MAX= 0.06192 Leave Link 1003 at Tue Nov 17 13:36:55 2009, MaxMem= 104857600 cpu: 81.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.101019632 RMS 0.020645788 Leave Link 716 at Tue Nov 17 13:36:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:36:56 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.104836671 ECS= 2.042004686 EG= 0.233025558 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.379866914 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.6642887492 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 Leave Link 301 at Tue Nov 17 13:36:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:36:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:36:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:36:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.241726400705048 DIIS: error= 4.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.241726400705048 IErMin= 1 ErrMin= 4.75D-03 ErrMax= 4.75D-03 EMaxC= 1.00D-01 BMatC= 7.14D-04 BMatP= 7.14D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-03 MaxDP=1.41D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.238665620977358 Delta-E= -0.003060779728 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.238665620977358 IErMin= 2 ErrMin= 2.36D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 7.14D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: -0.623D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.608D+00 0.161D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=1.27D-02 DE=-3.06D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.237658353116387 Delta-E= -0.001007267861 Rises=F Damp=F DIIS: error= 5.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.237658353116387 IErMin= 3 ErrMin= 5.75D-04 ErrMax= 5.75D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: 0.275D+00-0.884D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.878D+00 0.160D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=7.89D-04 MaxDP=4.89D-03 DE=-1.01D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.237500223693644 Delta-E= -0.000158129423 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.237500223693644 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.212D+00 0.704D+00-0.158D+01 0.208D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D+00 0.703D+00-0.157D+01 0.208D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=6.29D-04 MaxDP=3.40D-03 DE=-1.58D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.237433608529486 Delta-E= -0.000066615164 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.237433608529486 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 9.18D-07 BMatP= 2.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.259D-01-0.111D+00 0.449D+00-0.140D+01 0.204D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D-01-0.111D+00 0.449D+00-0.140D+01 0.203D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.26D-04 MaxDP=3.09D-03 DE=-6.66D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.237405573402924 Delta-E= -0.000028035127 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.237405573402924 IErMin= 6 ErrMin= 5.57D-05 ErrMax= 5.57D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 9.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.421D-01-0.184D+00 0.751D+00-0.160D+01 0.200D+01 Coeff: -0.104D-01 0.421D-01-0.184D+00 0.751D+00-0.160D+01 0.200D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=1.64D-03 DE=-2.80D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.237400029686938 Delta-E= -0.000005543716 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.237400029686938 IErMin= 7 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.882D-02 0.477D-01-0.215D+00 0.501D+00-0.939D+00 Coeff-Com: 0.161D+01 Coeff: 0.176D-02-0.882D-02 0.477D-01-0.215D+00 0.501D+00-0.939D+00 Coeff: 0.161D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=5.40D-04 DE=-5.54D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.237399467220641 Delta-E= -0.000000562466 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.237399467220641 IErMin= 8 ErrMin= 7.51D-06 ErrMax= 7.51D-06 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.818D-02-0.313D-01 0.106D+00-0.213D+00 0.409D+00 Coeff-Com: -0.988D+00 0.171D+01 Coeff: -0.191D-02 0.818D-02-0.313D-01 0.106D+00-0.213D+00 0.409D+00 Coeff: -0.988D+00 0.171D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.40D-04 DE=-5.62D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.237399405086819 Delta-E= -0.000000062134 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.237399405086819 IErMin= 9 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.321D-02 0.115D-01-0.375D-01 0.720D-01-0.141D+00 Coeff-Com: 0.357D+00-0.902D+00 0.164D+01 Coeff: 0.756D-03-0.321D-02 0.115D-01-0.375D-01 0.720D-01-0.141D+00 Coeff: 0.357D+00-0.902D+00 0.164D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=5.20D-05 DE=-6.21D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.237399397858098 Delta-E= -0.000000007229 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.237399397858098 IErMin=10 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.891D-03-0.241D-02 0.657D-02-0.974D-02 0.191D-01 Coeff-Com: -0.532D-01 0.181D+00-0.597D+00 0.146D+01 Coeff: -0.241D-03 0.891D-03-0.241D-02 0.657D-02-0.974D-02 0.191D-01 Coeff: -0.532D-01 0.181D+00-0.597D+00 0.146D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=7.67D-06 DE=-7.23D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.237399397453686 Delta-E= -0.000000000404 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.237399397453686 IErMin=11 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.763D-05-0.283D-03 0.146D-02-0.400D-02 0.674D-02 Coeff-Com: -0.124D-01 0.131D-01 0.571D-01-0.426D+00 0.136D+01 Coeff: 0.123D-04-0.763D-05-0.283D-03 0.146D-02-0.400D-02 0.674D-02 Coeff: -0.124D-01 0.131D-01 0.571D-01-0.426D+00 0.136D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.64D-06 DE=-4.04D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.237399397433919 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.237399397433919 IErMin=12 ErrMin= 4.87D-08 ErrMax= 4.87D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-05 0.405D-05 0.203D-03-0.112D-02 0.281D-02-0.515D-02 Coeff-Com: 0.112D-01-0.211D-01 0.149D-01 0.987D-01-0.613D+00 0.151D+01 Coeff: -0.966D-05 0.405D-05 0.203D-03-0.112D-02 0.281D-02-0.515D-02 Coeff: 0.112D-01-0.211D-01 0.149D-01 0.987D-01-0.613D+00 0.151D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=8.75D-08 MaxDP=4.69D-07 DE=-1.98D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.237399397432000 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.237399397432000 IErMin=13 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-05 0.345D-04-0.183D-03 0.689D-03-0.155D-02 0.279D-02 Coeff-Com: -0.610D-02 0.121D-01-0.118D-01-0.359D-01 0.303D+00-0.100D+01 Coeff-Com: 0.174D+01 Coeff: -0.627D-05 0.345D-04-0.183D-03 0.689D-03-0.155D-02 0.279D-02 Coeff: -0.610D-02 0.121D-01-0.118D-01-0.359D-01 0.303D+00-0.100D+01 Coeff: 0.174D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.56D-07 DE=-1.92D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.237399397431858 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.60D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.237399397431858 IErMin=14 ErrMin= 4.60D-09 ErrMax= 4.60D-09 EMaxC= 1.00D-01 BMatC= 1.40D-15 BMatP= 1.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-06-0.946D-05 0.739D-04-0.310D-03 0.727D-03-0.133D-02 Coeff-Com: 0.292D-02-0.586D-02 0.589D-02 0.161D-01-0.143D+00 0.498D+00 Coeff-Com: -0.105D+01 0.168D+01 Coeff: 0.776D-06-0.946D-05 0.739D-04-0.310D-03 0.727D-03-0.133D-02 Coeff: 0.292D-02-0.586D-02 0.589D-02 0.161D-01-0.143D+00 0.498D+00 Coeff: -0.105D+01 0.168D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=8.55D-09 MaxDP=8.79D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.55D-09 MaxDP=8.79D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.237399397432 A.U. after 15 cycles Convg = 0.8549D-08 -V/T = 1.0048 KE=-4.927769496216D+01 PE=-1.674378663144D+02 EE= 9.828867192480D+01 Leave Link 502 at Tue Nov 17 13:36:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:36:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.237399397432 ONIOM: gridpoint 2 method: high system: model energy: -230.528915284702 ONIOM: gridpoint 3 method: low system: real energy: 0.169176479006 ONIOM: extrapolated energy = -230.597138203128 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0997) and UGrDif(L=0.2641) is 92.87 degs Angle of Force (L=0.2248) and UGrDif(L=0.2641) is 47.66 degs Angle of Force (L=0.2248) and DerCp (L=0.0997) is 126.36 degs Conical Intersection: SCoef= 0.34240391 EDif= -0.04522206 (' Scaled Projected Gradient of iVec State. ') 0.0032453593 -0.0005527747 -0.0013279332 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0097219472 -0.0012912708 -0.0108681664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0396866298 -0.0556273224 0.0560597221 0.0388874865 0.0319971326 0.0277744115 -0.0186125447 0.0217713672 -0.0346062565 -0.0325431852 -0.0223801008 -0.0366143349 -0.0027473341 -0.0017917530 0.0017541386 -0.0175071837 0.0466480153 0.0109043374 -0.0079686073 -0.0008304496 0.0060145159 -0.0109929357 -0.0231644648 -0.0164216121 -0.0019195232 -0.0001189165 0.0012242159 0.0007498913 0.0053405375 -0.0038930384 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:36:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003245359 0.000552775 0.001327933 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.009721947 0.001291271 0.010868166 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.039686630 0.055627322 -0.056059722 32 6 -0.038887487 -0.031997133 -0.027774411 33 6 0.018612545 -0.021771367 0.034606256 34 6 0.032543185 0.022380101 0.036614335 35 1 0.002747334 0.001791753 -0.001754139 36 6 0.017507184 -0.046648015 -0.010904337 37 1 0.007968607 0.000830450 -0.006014516 38 6 0.010992936 0.023164465 0.016421612 39 1 0.001919523 0.000118917 -0.001224216 40 1 -0.000749891 -0.005340537 0.003893038 ------------------------------------------------------------------- Cartesian Forces: Max 0.056059722 RMS 0.012896132 Leave Link 716 at Tue Nov 17 13:36:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063504806 RMS 0.007374476 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00517 0.00526 0.00541 0.00567 0.00682 Eigenvalues --- 0.00873 0.01072 0.01117 0.01336 0.01763 Eigenvalues --- 0.01909 0.01988 0.02117 0.02148 0.02252 Eigenvalues --- 0.02843 0.03366 0.03497 0.03666 0.03700 Eigenvalues --- 0.03739 0.03892 0.04413 0.04452 0.04739 Eigenvalues --- 0.04820 0.04867 0.04908 0.04970 0.04977 Eigenvalues --- 0.04988 0.05110 0.05437 0.06161 0.06330 Eigenvalues --- 0.06402 0.06962 0.07333 0.08173 0.08235 Eigenvalues --- 0.08283 0.08314 0.08319 0.08349 0.08443 Eigenvalues --- 0.08451 0.08521 0.09044 0.09233 0.09329 Eigenvalues --- 0.12164 0.12183 0.12208 0.12260 0.12284 Eigenvalues --- 0.12336 0.12642 0.13337 0.14166 0.14831 Eigenvalues --- 0.15306 0.15975 0.15996 0.16924 0.19686 Eigenvalues --- 0.20281 0.21302 0.21912 0.21926 0.21929 Eigenvalues --- 0.21934 0.23203 0.23793 0.29630 0.29885 Eigenvalues --- 0.29956 0.30351 0.30396 0.30574 0.30635 Eigenvalues --- 0.30667 0.30764 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31415 0.31428 0.34716 0.35297 Eigenvalues --- 0.36482 0.36489 0.36515 0.36563 0.40289 Eigenvalues --- 0.42902 0.47648 0.58066 2.554931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 76.17 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03575001 RMS(Int)= 0.00075293 Iteration 2 RMS(Cart)= 0.00114182 RMS(Int)= 0.00021899 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00021899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12401 -0.00001 0.00000 -0.00001 -0.00001 2.12399 R2 2.12547 -0.00001 0.00000 0.00000 0.00000 2.12547 R3 2.87692 0.00074 0.00000 -0.00001 0.00003 2.87695 R4 2.79719 0.00237 0.00000 0.00208 0.00221 2.79940 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12122 0.00001 0.00000 0.00001 0.00001 2.12123 R7 2.87400 0.00023 0.00000 0.00160 0.00150 2.87550 R8 2.12102 0.00001 0.00000 0.00001 0.00001 2.12103 R9 2.11952 0.00001 0.00000 0.00001 0.00001 2.11953 R10 2.86944 -0.00012 0.00000 0.00121 0.00113 2.87056 R11 2.12535 -0.00001 0.00000 -0.00002 -0.00002 2.12533 R12 2.11989 -0.00001 0.00000 -0.00001 -0.00001 2.11987 R13 2.87064 -0.00005 0.00000 0.00149 0.00138 2.87202 R14 2.11928 -0.00001 0.00000 -0.00001 -0.00001 2.11927 R15 2.12005 0.00003 0.00000 0.00004 0.00004 2.12009 R16 2.87685 -0.00044 0.00000 0.00146 0.00135 2.87820 R17 2.11926 0.00001 0.00000 0.00001 0.00001 2.11927 R18 2.12003 -0.00002 0.00000 -0.00004 -0.00004 2.12000 R19 2.86804 -0.00080 0.00000 0.00037 0.00029 2.86833 R20 2.12536 0.00001 0.00000 0.00002 0.00002 2.12537 R21 2.11990 0.00001 0.00000 0.00001 0.00001 2.11991 R22 2.86868 -0.00045 0.00000 0.00083 0.00078 2.86946 R23 2.11957 -0.00001 0.00000 -0.00001 -0.00001 2.11956 R24 2.12100 0.00000 0.00000 -0.00001 -0.00001 2.12099 R25 2.87154 -0.00091 0.00000 0.00005 -0.00001 2.87153 R26 2.12064 -0.00001 0.00000 -0.00002 -0.00002 2.12063 R27 2.12124 0.00000 0.00000 0.00001 0.00001 2.12125 R28 2.87441 -0.00012 0.00000 -0.00094 -0.00084 2.87357 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12402 0.00002 0.00000 0.00004 0.00004 2.12406 R31 2.80438 0.00078 0.00000 0.00252 0.00263 2.80701 R32 2.76981 0.01335 0.00000 0.01038 0.01044 2.78025 R33 2.94253 -0.06350 0.00000 -0.00680 -0.00650 2.93603 R34 2.74334 -0.05791 0.00000 -0.01991 -0.02002 2.72332 R35 2.02921 0.00014 0.00000 -0.00040 -0.00040 2.02881 R36 2.79026 -0.00666 0.00000 -0.01148 -0.01142 2.77884 R37 2.04011 0.00066 0.00000 -0.00093 -0.00093 2.03918 R38 2.64799 -0.01373 0.00000 0.00111 0.00098 2.64898 R39 2.02597 0.00012 0.00000 0.00014 0.00014 2.02611 R40 2.92314 -0.03551 0.00000 0.00168 0.00170 2.92483 R41 2.02851 -0.00082 0.00000 -0.00013 -0.00013 2.02838 A1 1.87219 -0.00003 0.00000 0.00178 0.00179 1.87398 A2 1.89543 -0.00068 0.00000 -0.00147 -0.00150 1.89392 A3 1.91850 -0.00051 0.00000 -0.00012 -0.00016 1.91834 A4 1.90894 0.00079 0.00000 0.00590 0.00587 1.91480 A5 1.92925 0.00073 0.00000 0.00483 0.00479 1.93404 A6 1.93805 -0.00031 0.00000 -0.01055 -0.01047 1.92758 A7 1.90332 0.00164 0.00000 -0.00059 -0.00061 1.90272 A8 1.88549 0.00042 0.00000 0.00251 0.00257 1.88806 A9 1.97479 -0.00328 0.00000 -0.00359 -0.00369 1.97111 A10 1.87259 -0.00049 0.00000 0.00054 0.00052 1.87311 A11 1.91120 0.00031 0.00000 -0.00083 -0.00079 1.91041 A12 1.91357 0.00154 0.00000 0.00221 0.00221 1.91579 A13 1.90831 -0.00050 0.00000 -0.00073 -0.00076 1.90756 A14 1.91093 0.00174 0.00000 -0.00035 -0.00031 1.91061 A15 1.95738 -0.00202 0.00000 0.00212 0.00210 1.95947 A16 1.87027 -0.00032 0.00000 0.00011 0.00011 1.87038 A17 1.91133 0.00122 0.00000 -0.00126 -0.00129 1.91005 A18 1.90357 -0.00003 0.00000 0.00003 0.00006 1.90363 A19 1.90044 -0.00035 0.00000 0.00094 0.00094 1.90138 A20 1.90258 -0.00102 0.00000 -0.00119 -0.00107 1.90151 A21 1.97737 0.00232 0.00000 0.00121 0.00101 1.97839 A22 1.86436 0.00036 0.00000 -0.00060 -0.00063 1.86373 A23 1.90967 -0.00177 0.00000 0.00059 0.00061 1.91028 A24 1.90604 0.00036 0.00000 -0.00107 -0.00098 1.90507 A25 1.90268 0.00248 0.00000 -0.00188 -0.00179 1.90089 A26 1.92582 0.00056 0.00000 0.00056 0.00052 1.92634 A27 1.95578 -0.00505 0.00000 0.00322 0.00313 1.95891 A28 1.86484 -0.00079 0.00000 -0.00050 -0.00052 1.86432 A29 1.89917 0.00113 0.00000 -0.00217 -0.00208 1.89709 A30 1.91309 0.00189 0.00000 0.00053 0.00050 1.91359 A31 1.90733 0.00117 0.00000 -0.00036 -0.00025 1.90708 A32 1.90285 0.00018 0.00000 -0.00003 0.00019 1.90304 A33 1.95960 -0.00216 0.00000 0.00157 0.00102 1.96062 A34 1.86425 -0.00033 0.00000 -0.00062 -0.00070 1.86355 A35 1.90692 0.00155 0.00000 -0.00090 -0.00067 1.90625 A36 1.92040 -0.00031 0.00000 0.00023 0.00033 1.92073 A37 1.90189 -0.00043 0.00000 -0.00187 -0.00203 1.89986 A38 1.91710 0.00137 0.00000 0.00144 0.00142 1.91852 A39 1.96904 -0.00156 0.00000 0.00124 0.00153 1.97058 A40 1.86569 -0.00024 0.00000 -0.00025 -0.00021 1.86548 A41 1.89072 -0.00007 0.00000 -0.00132 -0.00135 1.88936 A42 1.91629 0.00095 0.00000 0.00061 0.00047 1.91676 A43 1.92151 0.00073 0.00000 0.00439 0.00438 1.92589 A44 1.89452 -0.00017 0.00000 -0.00286 -0.00267 1.89185 A45 1.95331 -0.00094 0.00000 -0.00355 -0.00388 1.94943 A46 1.87083 -0.00013 0.00000 0.00058 0.00054 1.87137 A47 1.92429 0.00113 0.00000 0.00360 0.00378 1.92807 A48 1.89710 -0.00063 0.00000 -0.00219 -0.00219 1.89491 A49 1.91032 0.00153 0.00000 -0.00276 -0.00291 1.90741 A50 1.92379 0.00138 0.00000 0.00618 0.00626 1.93006 A51 1.95187 -0.00491 0.00000 -0.00729 -0.00724 1.94462 A52 1.87678 -0.00075 0.00000 0.00120 0.00122 1.87799 A53 1.89419 0.00096 0.00000 -0.00336 -0.00330 1.89089 A54 1.90513 0.00194 0.00000 0.00622 0.00610 1.91123 A55 1.91505 0.00124 0.00000 0.00278 0.00263 1.91769 A56 1.90135 0.00066 0.00000 0.00283 0.00267 1.90403 A57 1.90848 -0.00326 0.00000 -0.01301 -0.01249 1.89599 A58 1.87744 -0.00045 0.00000 0.00243 0.00248 1.87992 A59 1.93421 0.00087 0.00000 0.00449 0.00442 1.93863 A60 1.92685 0.00102 0.00000 0.00081 0.00055 1.92740 A61 2.08978 -0.00592 0.00000 -0.00530 -0.00618 2.08359 A62 2.06903 -0.01049 0.00000 0.01536 0.01434 2.08338 A63 2.02149 0.01639 0.00000 0.01932 0.01904 2.04053 A64 2.05436 -0.00697 0.00000 -0.00893 -0.00887 2.04549 A65 2.11155 0.00187 0.00000 0.00198 0.00179 2.11333 A66 2.11716 0.00505 0.00000 0.00655 0.00636 2.12352 A67 1.47076 -0.03106 0.00000 -0.01887 -0.01871 1.45206 A68 2.00894 0.00458 0.00000 0.00311 0.00294 2.01188 A69 1.97741 0.01132 0.00000 0.02542 0.02509 2.00250 A70 1.96919 -0.00623 0.00000 0.00151 0.00145 1.97064 A71 2.15698 0.00181 0.00000 -0.00151 -0.00163 2.15534 A72 2.15583 0.00404 0.00000 0.00122 0.00109 2.15692 A73 1.94784 0.01322 0.00000 0.02529 0.02505 1.97289 A74 2.13339 -0.00446 0.00000 0.01057 0.00941 2.14280 A75 2.15748 -0.01002 0.00000 -0.01341 -0.01494 2.14255 A76 2.13108 0.00305 0.00000 0.00660 0.00650 2.13757 A77 2.11520 0.00241 0.00000 -0.00651 -0.00679 2.10841 A78 2.02428 -0.00501 0.00000 -0.00361 -0.00346 2.02083 D1 2.92341 0.00032 0.00000 -0.01189 -0.01190 2.91151 D2 0.89355 -0.00020 0.00000 -0.01358 -0.01360 0.87995 D3 -1.22828 -0.00033 0.00000 -0.01581 -0.01582 -1.24410 D4 0.88545 0.00030 0.00000 -0.01646 -0.01645 0.86900 D5 -1.14441 -0.00022 0.00000 -0.01815 -0.01815 -1.16256 D6 3.01695 -0.00035 0.00000 -0.02039 -0.02037 2.99658 D7 -1.24835 -0.00095 0.00000 -0.01958 -0.01951 -1.26786 D8 3.00497 -0.00147 0.00000 -0.02126 -0.02121 2.98376 D9 0.88315 -0.00159 0.00000 -0.02350 -0.02343 0.85971 D10 0.27084 -0.00112 0.00000 0.02440 0.02438 0.29522 D11 -3.04769 0.00149 0.00000 -0.00037 -0.00034 -3.04803 D12 2.33428 -0.00102 0.00000 0.02948 0.02944 2.36371 D13 -0.98425 0.00159 0.00000 0.00470 0.00472 -0.97953 D14 -1.82694 0.00027 0.00000 0.03311 0.03302 -1.79392 D15 1.13771 0.00287 0.00000 0.00833 0.00830 1.14601 D16 0.41753 -0.00084 0.00000 0.00515 0.00517 0.42269 D17 2.46165 -0.00051 0.00000 0.00466 0.00468 2.46634 D18 -1.70601 -0.00069 0.00000 0.00585 0.00593 -1.70008 D19 2.54461 -0.00076 0.00000 0.00133 0.00132 2.54594 D20 -1.69444 -0.00043 0.00000 0.00085 0.00084 -1.69361 D21 0.42107 -0.00061 0.00000 0.00203 0.00209 0.42316 D22 -1.68843 -0.00027 0.00000 0.00278 0.00279 -1.68564 D23 0.35570 0.00005 0.00000 0.00230 0.00230 0.35800 D24 2.47122 -0.00013 0.00000 0.00348 0.00355 2.47477 D25 0.86109 -0.00131 0.00000 -0.00143 -0.00147 0.85963 D26 -1.16679 -0.00099 0.00000 -0.00059 -0.00065 -1.16744 D27 2.99029 -0.00228 0.00000 0.00082 0.00069 2.99098 D28 -1.26072 -0.00018 0.00000 -0.00104 -0.00101 -1.26172 D29 2.99458 0.00015 0.00000 -0.00020 -0.00019 2.99439 D30 0.86848 -0.00115 0.00000 0.00121 0.00115 0.86963 D31 2.98083 -0.00047 0.00000 -0.00048 -0.00044 2.98039 D32 0.95295 -0.00014 0.00000 0.00037 0.00037 0.95332 D33 -1.17315 -0.00143 0.00000 0.00177 0.00171 -1.17144 D34 1.48358 0.00031 0.00000 -0.01207 -0.01199 1.47159 D35 -0.55925 -0.00053 0.00000 -0.01067 -0.01060 -0.56985 D36 -2.69629 0.00017 0.00000 -0.01400 -0.01381 -2.71010 D37 -2.67556 0.00015 0.00000 -0.00961 -0.00964 -2.68520 D38 1.56479 -0.00069 0.00000 -0.00821 -0.00825 1.55653 D39 -0.57225 0.00001 0.00000 -0.01154 -0.01146 -0.58371 D40 -0.64058 -0.00022 0.00000 -0.01060 -0.01060 -0.65118 D41 -2.68341 -0.00105 0.00000 -0.00920 -0.00921 -2.69263 D42 1.46273 -0.00035 0.00000 -0.01253 -0.01242 1.45031 D43 -2.72961 -0.00113 0.00000 0.00792 0.00776 -2.72184 D44 -0.69787 -0.00077 0.00000 0.00696 0.00688 -0.69098 D45 1.43484 -0.00248 0.00000 0.00828 0.00811 1.44295 D46 -0.62426 -0.00047 0.00000 0.00615 0.00611 -0.61815 D47 1.40748 -0.00011 0.00000 0.00519 0.00523 1.41271 D48 -2.74300 -0.00182 0.00000 0.00651 0.00646 -2.73655 D49 1.40931 0.00027 0.00000 0.00462 0.00458 1.41390 D50 -2.84213 0.00063 0.00000 0.00365 0.00371 -2.83843 D51 -0.70943 -0.00108 0.00000 0.00497 0.00493 -0.70449 D52 -0.49465 0.00075 0.00000 0.00193 0.00190 -0.49275 D53 1.54378 0.00099 0.00000 0.00136 0.00128 1.54506 D54 -2.59530 0.00214 0.00000 0.00408 0.00402 -2.59128 D55 -2.61362 -0.00038 0.00000 0.00197 0.00201 -2.61161 D56 -0.57520 -0.00014 0.00000 0.00140 0.00139 -0.57380 D57 1.56891 0.00101 0.00000 0.00413 0.00413 1.57304 D58 1.62806 -0.00071 0.00000 0.00311 0.00307 1.63112 D59 -2.61670 -0.00047 0.00000 0.00254 0.00245 -2.61426 D60 -0.47259 0.00067 0.00000 0.00527 0.00518 -0.46741 D61 -1.21601 -0.00131 0.00000 -0.01096 -0.01108 -1.22709 D62 0.82682 -0.00116 0.00000 -0.00946 -0.00952 0.81729 D63 2.92056 -0.00263 0.00000 -0.01626 -0.01636 2.90420 D64 2.96013 0.00027 0.00000 -0.00849 -0.00857 2.95155 D65 -1.28023 0.00043 0.00000 -0.00699 -0.00702 -1.28725 D66 0.81352 -0.00105 0.00000 -0.01379 -0.01386 0.79966 D67 0.92855 0.00007 0.00000 -0.00778 -0.00781 0.92074 D68 2.97138 0.00022 0.00000 -0.00627 -0.00626 2.96512 D69 -1.21806 -0.00125 0.00000 -0.01307 -0.01310 -1.23116 D70 0.56647 0.00055 0.00000 0.02729 0.02718 0.59365 D71 2.62722 0.00138 0.00000 0.03077 0.03064 2.65786 D72 -1.53323 0.00147 0.00000 0.03804 0.03783 -1.49540 D73 -1.57857 -0.00054 0.00000 0.02155 0.02156 -1.55701 D74 0.48219 0.00029 0.00000 0.02503 0.02501 0.50720 D75 2.60492 0.00038 0.00000 0.03230 0.03221 2.63713 D76 2.65870 -0.00066 0.00000 0.02008 0.02004 2.67875 D77 -1.56373 0.00017 0.00000 0.02356 0.02350 -1.54023 D78 0.55900 0.00026 0.00000 0.03083 0.03069 0.58970 D79 3.02506 -0.00031 0.00000 -0.03685 -0.03686 2.98820 D80 -1.20700 0.00024 0.00000 -0.03068 -0.03077 -1.23777 D81 0.90024 -0.00010 0.00000 -0.03586 -0.03602 0.86421 D82 0.91597 0.00023 0.00000 -0.02658 -0.02657 0.88940 D83 2.96709 0.00078 0.00000 -0.02040 -0.02048 2.94661 D84 -1.20886 0.00045 0.00000 -0.02559 -0.02574 -1.23459 D85 -1.12467 -0.00048 0.00000 -0.02957 -0.02954 -1.15421 D86 0.92645 0.00006 0.00000 -0.02339 -0.02345 0.90300 D87 3.03369 -0.00027 0.00000 -0.02858 -0.02870 3.00499 D88 1.26381 0.00269 0.00000 0.02338 0.02334 1.28715 D89 -1.38668 -0.00180 0.00000 -0.04741 -0.04734 -1.43402 D90 -0.84943 0.00272 0.00000 0.02557 0.02544 -0.82399 D91 2.78326 -0.00176 0.00000 -0.04522 -0.04524 2.73802 D92 -2.92774 0.00208 0.00000 0.01918 0.01915 -2.90859 D93 0.70496 -0.00241 0.00000 -0.05162 -0.05153 0.65343 D94 3.00411 -0.01319 0.00000 -0.09888 -0.09859 2.90552 D95 -0.12111 -0.00974 0.00000 -0.07155 -0.07149 -0.19260 D96 -0.61572 -0.01592 0.00000 -0.03077 -0.03066 -0.64638 D97 2.54225 -0.01246 0.00000 -0.00344 -0.00356 2.53868 D98 -2.33268 0.00480 0.00000 0.06481 0.06563 -2.26705 D99 -0.35915 0.00327 0.00000 0.08447 0.08498 -0.27418 D100 1.28120 0.00629 0.00000 0.00351 0.00360 1.28480 D101 -3.02846 0.00476 0.00000 0.02316 0.02295 -3.00551 D102 -0.15106 -0.00877 0.00000 0.01996 0.01985 -0.13121 D103 3.04138 -0.00080 0.00000 -0.00601 -0.00626 3.03512 D104 2.97411 -0.01227 0.00000 -0.00751 -0.00747 2.96664 D105 -0.11665 -0.00430 0.00000 -0.03348 -0.03357 -0.15022 D106 -1.38125 -0.01000 0.00000 0.01407 0.01391 -1.36734 D107 2.06612 -0.00428 0.00000 -0.05849 -0.05941 2.00672 D108 2.89657 -0.00271 0.00000 0.01648 0.01679 2.91335 D109 0.06075 0.00300 0.00000 -0.05609 -0.05653 0.00422 D110 3.01581 0.00859 0.00000 -0.02559 -0.02597 2.98984 D111 0.04251 0.00545 0.00000 -0.00168 -0.00202 0.04049 D112 -0.17658 0.00055 0.00000 0.00027 0.00007 -0.17651 D113 3.13330 -0.00259 0.00000 0.02418 0.02402 -3.12586 D114 -2.07994 0.00810 0.00000 0.02129 0.02117 -2.05877 D115 0.89501 0.01128 0.00000 -0.00102 -0.00097 0.89404 D116 0.75091 0.00352 0.00000 0.10011 0.09949 0.85040 D117 -2.55733 0.00670 0.00000 0.07780 0.07735 -2.47997 Item Value Threshold Converged? Maximum Force 0.063505 0.000450 NO RMS Force 0.007374 0.000300 NO Maximum Displacement 0.211011 0.001800 NO RMS Displacement 0.035839 0.001200 NO Predicted change in Energy=-6.817606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:37:01 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477037 1.570548 1.806375 2 1 0 -0.690368 0.536287 1.421535 3 1 0 -1.372733 1.898442 2.402422 4 6 0 -0.284733 2.499335 0.615525 5 1 0 -0.312433 3.562735 0.972943 6 1 0 -1.152748 2.358535 -0.082149 7 6 0 1.018998 2.248235 -0.127884 8 1 0 1.352968 1.192441 0.055289 9 1 0 0.846679 2.354224 -1.231096 10 6 0 2.117908 3.206985 0.297164 11 1 0 2.173173 3.224102 1.420351 12 1 0 1.842760 4.244297 -0.029466 13 6 0 3.481582 2.850483 -0.271270 14 1 0 3.569677 3.282179 -1.302565 15 1 0 3.582618 1.737995 -0.375347 16 6 0 4.621167 3.390332 0.582939 17 1 0 5.538983 3.501399 -0.051864 18 1 0 4.351995 4.417327 0.945408 19 6 0 4.935508 2.488029 1.762311 20 1 0 4.000645 1.936836 2.057550 21 1 0 5.688963 1.713492 1.460897 22 6 0 5.439409 3.252611 2.973588 23 1 0 6.469105 3.653480 2.781042 24 1 0 4.765539 4.134368 3.141342 25 6 0 5.429953 2.391242 4.225381 26 1 0 5.664760 1.329861 3.946738 27 1 0 6.218079 2.735039 4.946980 28 6 0 4.071033 2.417486 4.907260 29 1 0 4.042176 1.653196 5.731889 30 1 0 3.912488 3.428422 5.372288 31 6 0 3.024013 2.144913 3.889474 32 6 0 2.859833 0.777869 3.371020 33 6 0 2.517421 3.304508 2.988013 34 6 0 1.659743 0.496220 2.624503 35 1 0 3.586795 0.015463 3.578103 36 6 0 1.194359 2.822525 3.411763 37 1 0 2.767306 4.296929 3.330195 38 6 0 0.739797 1.553562 2.651072 39 1 0 1.480040 -0.433755 2.122104 40 1 0 0.526054 3.411142 4.010953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123969 0.000000 3 H 1.124748 1.811968 0.000000 4 C 1.522416 2.160497 2.176653 0.000000 5 H 2.165760 3.082768 2.436702 1.122202 0.000000 6 H 2.155002 2.407374 2.536369 1.122508 1.808161 7 C 2.537466 2.872872 3.499310 1.521650 2.170815 8 H 2.560895 2.544089 3.665640 2.168847 3.038741 9 H 3.404792 3.564248 4.282053 2.170521 2.768001 10 C 3.418974 4.035252 4.281235 2.524838 2.547508 11 H 3.147518 3.927367 3.910919 2.685951 2.548153 12 H 3.987569 4.719267 4.664387 2.826151 2.472692 13 C 4.650323 5.062238 5.623111 3.885207 4.055850 14 H 5.382479 5.754010 6.330013 4.375887 4.508595 15 H 4.611805 4.788663 5.683066 4.064218 4.507659 16 C 5.549783 6.087793 6.439184 4.986260 4.951993 17 H 6.585873 7.054615 7.507649 5.946865 5.940796 18 H 5.671417 6.380799 6.421852 5.028595 4.742149 19 C 5.489932 5.964554 6.367987 5.344732 5.414701 20 H 4.499654 4.936765 5.384570 4.556348 4.735247 21 H 6.177324 6.487158 7.126585 6.084179 6.298774 22 C 6.260676 6.881966 6.968880 6.236480 6.097741 23 H 7.316930 7.926109 8.044746 7.185808 7.019026 24 H 5.986644 6.758020 6.574476 5.878633 5.551082 25 C 6.435655 6.982889 7.059927 6.760206 6.702668 26 H 6.508513 6.884333 7.227343 6.918172 7.039604 27 H 7.486255 8.061632 8.049540 7.816880 7.689320 28 C 5.569356 6.193554 6.014832 6.115422 6.000435 29 H 5.986633 6.497969 6.361347 6.753908 6.727298 30 H 5.952761 6.720057 6.252559 6.411448 6.101003 31 C 4.114188 4.740783 4.647950 4.668207 4.652767 32 C 3.769768 4.057435 4.484248 4.521559 4.854846 33 C 3.656455 4.517390 4.177707 3.758866 3.483571 34 C 2.527715 2.640409 3.348352 3.439397 4.002580 35 H 4.698089 4.818316 5.433669 5.471309 5.879965 36 C 2.634062 3.569326 2.909065 3.179798 2.960773 37 H 4.503436 5.453523 4.873748 4.462703 3.947210 38 C 1.481380 2.142890 2.154890 2.467306 2.821362 39 H 2.819053 2.478396 3.695407 3.739949 4.528296 40 H 3.042062 4.055805 2.912220 3.608005 3.155241 6 7 8 9 10 6 H 0.000000 7 C 2.175026 0.000000 8 H 2.767179 1.122403 0.000000 9 H 2.306038 1.121608 1.805783 0.000000 10 C 3.400138 1.519037 2.168415 2.163055 0.000000 11 H 3.750795 2.163670 2.581429 3.089732 1.124676 12 H 3.540048 2.161605 3.092071 2.451218 1.121788 13 C 4.664204 2.539210 2.717856 2.847851 1.519808 14 H 4.964256 2.992471 3.335352 2.877660 2.161578 15 H 4.784843 2.625592 2.335469 2.932133 2.180729 16 C 5.902969 3.845164 3.973697 4.314047 2.526181 17 H 6.788690 4.691105 4.781787 4.972355 3.451413 18 H 5.966297 4.118955 4.492924 4.613113 2.622269 19 C 6.362835 4.355387 4.174574 5.069212 3.256136 20 H 5.595856 3.709894 3.401965 4.575687 2.873489 21 H 7.043158 4.961729 4.587819 5.577192 4.041933 22 C 7.320754 5.492535 5.427686 6.291235 4.265876 23 H 8.244234 6.335632 6.297722 7.028299 5.030102 24 H 6.969260 5.318074 5.461162 6.135519 3.994913 25 C 7.866883 6.199024 5.953873 7.126073 5.202496 26 H 7.985519 6.247324 5.809802 7.146550 5.424310 27 H 8.931012 7.281598 7.069480 8.195461 6.217308 28 C 7.223957 5.890351 5.694755 6.933966 5.068628 29 H 7.828651 6.620469 6.298247 7.693231 5.971039 30 H 7.520117 6.325901 6.310407 7.359196 5.387619 31 C 5.767560 4.491094 4.289588 5.568198 3.854051 32 C 5.524825 4.218172 3.665595 5.264708 3.987436 33 C 4.877592 3.615218 3.797058 4.636303 2.722093 34 C 4.324845 3.325018 2.679495 4.356477 3.602037 35 H 6.430451 5.031222 4.334222 6.008863 4.807079 36 C 4.234574 3.590218 3.734736 4.679352 3.271312 37 H 5.546916 4.383154 4.728975 5.316793 3.287700 38 C 3.420556 2.878041 2.691557 3.965314 3.189653 39 H 4.425741 3.531016 2.632942 4.406577 4.122168 40 H 4.547509 4.327276 4.610173 5.357141 4.045727 11 12 13 14 15 11 H 0.000000 12 H 1.803313 0.000000 13 C 2.170969 2.164930 0.000000 14 H 3.060697 2.351317 1.121468 0.000000 15 H 2.723890 3.070552 1.121904 1.801223 0.000000 16 C 2.592598 2.970495 1.523077 2.161585 2.174193 17 H 3.684153 3.770207 2.169038 2.343176 2.653601 18 H 2.529155 2.697514 2.166316 2.637037 3.084665 19 C 2.879103 3.982466 2.526010 3.448135 2.638645 20 H 2.324377 3.786355 2.554913 3.645004 2.476545 21 H 3.826795 4.839362 3.027487 3.819538 2.794473 22 C 3.616857 4.789327 3.811023 4.667146 4.117900 23 H 4.526685 5.445281 4.345884 5.021991 4.686543 24 H 3.242029 4.313785 3.865595 4.680237 4.416900 25 C 4.378181 5.865620 4.922085 5.900219 5.000608 26 H 4.707649 6.237934 4.986998 5.979640 4.814801 27 H 5.388651 6.796050 5.893375 6.809567 6.022202 28 C 4.051054 5.716092 5.229925 6.289752 5.348476 29 H 4.954824 6.689129 6.147005 7.236047 6.125089 30 H 4.322589 5.841950 5.689415 6.685250 6.000139 31 C 2.825800 4.600093 4.244878 5.343069 4.320454 32 C 3.203227 4.961236 4.236576 5.349564 3.934403 33 C 1.607027 3.231648 3.429092 4.417782 3.860155 34 C 3.025712 4.596208 4.152969 5.179892 3.773400 35 H 4.116987 5.825740 4.781849 5.873044 4.312413 36 C 2.255009 3.779407 4.335540 5.298897 4.606755 37 H 2.269682 3.484950 3.946257 4.809987 4.576452 38 C 2.521894 3.954980 4.211826 5.160193 4.156304 39 H 3.788510 5.161878 4.529970 5.468373 3.921045 40 H 3.075582 4.330456 5.233251 6.124846 5.601931 16 17 18 19 20 16 C 0.000000 17 H 1.121470 0.000000 18 H 1.121854 1.800670 0.000000 19 C 1.517854 2.163869 2.174859 0.000000 20 H 2.161523 3.043677 2.741012 1.124699 0.000000 21 H 2.173198 2.346817 3.060055 1.121807 1.804520 22 C 2.530551 3.037296 2.579253 1.518451 2.154166 23 H 2.883709 2.985567 2.904336 2.178993 3.092508 24 H 2.668307 3.345957 2.252379 2.154309 2.566869 25 C 3.862603 4.420312 4.003154 2.514072 2.636076 26 H 4.080413 4.551946 4.501531 2.577767 2.589735 27 H 4.693015 5.102638 4.724928 3.442109 3.728665 28 C 4.466412 5.284189 4.446862 3.262361 2.890818 29 H 5.464848 6.253645 5.535956 4.153617 3.685504 30 H 4.841647 5.663235 4.557233 3.868184 3.635944 31 C 3.877518 4.868189 3.949041 2.880341 2.086396 32 C 4.207215 5.129482 4.621233 3.133850 2.090420 33 C 3.196482 4.290624 2.962476 2.831277 2.221766 34 C 4.616698 5.589502 5.044072 3.929543 2.806533 35 H 4.629328 5.398096 5.185848 3.351075 2.484960 36 C 4.479695 5.597619 4.312421 4.102289 3.239380 37 H 3.436006 4.444477 2.865823 3.229780 2.951405 38 C 4.766124 5.842270 4.915122 4.389433 3.336510 39 H 5.182601 6.056945 5.758970 4.539442 3.460826 40 H 5.340568 6.453222 5.004778 5.035058 4.249958 21 22 23 24 25 21 H 0.000000 22 C 2.172417 0.000000 23 H 2.472844 1.121625 0.000000 24 H 3.088243 1.122380 1.806435 0.000000 25 C 2.858111 1.519551 2.181558 2.157563 0.000000 26 H 2.515385 2.166743 2.721218 3.053280 1.122188 27 H 3.671007 2.183686 2.365974 2.707088 1.122517 28 C 3.871785 2.511768 3.435002 2.559002 1.520629 29 H 4.577872 3.481180 4.312611 3.659289 2.177200 30 H 4.625562 2.848888 3.647122 2.490618 2.166527 31 C 3.631262 2.810691 3.920849 2.747825 2.441733 32 C 3.539482 3.596737 4.652317 3.866594 3.152526 33 C 3.862912 2.922485 3.972458 2.401293 3.293627 34 C 4.366960 4.690995 5.755237 4.811362 4.513137 35 H 3.432925 3.778458 4.709371 4.306457 3.075796 36 C 5.023674 4.289222 5.376918 3.814103 4.334540 37 H 4.324869 2.891004 3.797224 2.013709 3.394509 38 C 5.092773 5.007709 6.103403 4.807028 5.017741 39 H 4.771048 5.476397 6.483090 5.718487 5.292088 40 H 6.003368 5.024173 6.073818 4.387768 5.013422 26 27 28 29 30 26 H 0.000000 27 H 1.811401 0.000000 28 C 2.155342 2.170766 0.000000 29 H 2.433944 2.553628 1.124715 0.000000 30 H 3.083279 2.444876 1.124002 1.815919 0.000000 31 C 2.764260 3.415937 1.485407 2.161698 2.153026 32 C 2.916120 4.194279 2.552524 2.781696 3.484048 33 C 3.837203 4.225721 2.623743 3.546909 2.765201 34 C 4.299234 5.584321 3.836217 4.082944 4.606842 35 H 2.486255 4.024123 2.787625 2.743780 3.869556 36 C 4.743282 5.253790 3.267387 3.854916 3.405730 37 H 4.192715 4.118413 2.778335 3.792460 2.497177 38 C 5.097455 6.056291 4.115080 4.517418 4.581057 39 H 4.894028 6.361619 4.753936 4.893920 5.603295 40 H 5.544560 5.807961 3.789141 4.291283 3.649858 31 32 33 34 35 31 C 0.000000 32 C 1.471244 0.000000 33 C 1.553682 2.578342 0.000000 34 C 2.485875 1.441121 2.958756 0.000000 35 H 2.224462 1.073601 3.508502 2.203182 0.000000 36 C 2.008731 2.637439 1.470499 2.499612 3.692021 37 H 2.238272 3.520513 1.079087 4.021205 4.366230 38 C 2.664766 2.369510 2.517795 1.401778 3.366086 39 H 3.486686 2.220733 3.974993 1.072171 2.600029 40 H 2.803193 3.576334 2.241276 3.421150 4.591964 36 37 38 39 40 36 C 0.000000 37 H 2.157471 0.000000 38 C 1.547755 3.478227 0.000000 39 H 3.514000 5.049347 2.185680 0.000000 40 H 1.073373 2.504248 2.312048 4.388744 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8089494 0.4816599 0.3551539 Leave Link 202 at Tue Nov 17 13:37:01 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:37:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 568.062070515 ECS= 6.354838797 EG= 0.740221462 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 575.157130775 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.5969822834 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 Leave Link 301 at Tue Nov 17 13:37:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:37:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:37:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:37:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.184834215389856 DIIS: error= 5.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.184834215389856 IErMin= 1 ErrMin= 5.57D-03 ErrMax= 5.57D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.60D-04 MaxDP=1.22D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.179475862283653 Delta-E= -0.005358353106 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.179475862283653 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.548D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.536D+00 0.154D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.25D-04 MaxDP=9.52D-03 DE=-5.36D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.178120450054280 Delta-E= -0.001355412229 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.178120450054280 IErMin= 3 ErrMin= 4.91D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.180D+00-0.647D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.179D+00-0.644D+00 0.147D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.01D-03 DE=-1.36D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.178009027195685 Delta-E= -0.000111422859 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.178009027195685 IErMin= 4 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.423D-01 0.180D+00-0.651D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.422D-01 0.180D+00-0.650D+00 0.151D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.47D-03 DE=-1.11D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.177985309584187 Delta-E= -0.000023717611 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.177985309584187 IErMin= 5 ErrMin= 9.44D-05 ErrMax= 9.44D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.818D-01-0.817D-01-0.601D+00 0.163D+01 Coeff: -0.255D-01 0.818D-01-0.817D-01-0.601D+00 0.163D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.44D-05 MaxDP=1.30D-03 DE=-2.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.177974426453147 Delta-E= -0.000010883131 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.177974426453147 IErMin= 6 ErrMin= 5.02D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.102D-01 0.115D-01 0.157D+00-0.808D+00 0.165D+01 Coeff: 0.298D-02-0.102D-01 0.115D-01 0.157D+00-0.808D+00 0.165D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=8.50D-04 DE=-1.09D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.177970101024243 Delta-E= -0.000004325429 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.177970101024243 IErMin= 7 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.186D-01-0.512D-01 0.126D+00-0.144D+00-0.588D+00 Coeff-Com: 0.164D+01 Coeff: -0.488D-02 0.186D-01-0.512D-01 0.126D+00-0.144D+00-0.588D+00 Coeff: 0.164D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=7.10D-04 DE=-4.33D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.177968051463040 Delta-E= -0.000002049561 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.177968051463040 IErMin= 8 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 9.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.124D-01-0.338D-01 0.680D-01-0.246D-01-0.132D+00 Coeff-Com: -0.311D+00 0.143D+01 Coeff: -0.347D-02 0.124D-01-0.338D-01 0.680D-01-0.246D-01-0.132D+00 Coeff: -0.311D+00 0.143D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=4.47D-04 DE=-2.05D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.177967356649788 Delta-E= -0.000000694813 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.177967356649788 IErMin= 9 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.812D-02-0.192D-01 0.243D-01 0.866D-02 0.909D-02 Coeff-Com: -0.200D+00-0.182D+00 0.135D+01 Coeff: -0.228D-02 0.812D-02-0.192D-01 0.243D-01 0.866D-02 0.909D-02 Coeff: -0.200D+00-0.182D+00 0.135D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.75D-04 DE=-6.95D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.177967138559779 Delta-E= -0.000000218090 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.177967138559779 IErMin=10 ErrMin= 4.53D-06 ErrMax= 4.53D-06 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.369D-02-0.873D-02 0.584D-02 0.166D-01-0.878D-02 Coeff-Com: 0.244D-01-0.177D+00-0.194D+00 0.134D+01 Coeff: -0.102D-02 0.369D-02-0.873D-02 0.584D-02 0.166D-01-0.878D-02 Coeff: 0.244D-01-0.177D+00-0.194D+00 0.134D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.33D-04 DE=-2.18D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.177967086279978 Delta-E= -0.000000052280 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.177967086279978 IErMin=11 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.621D-03-0.141D-02 0.249D-02-0.418D-02 0.159D-01 Coeff-Com: -0.126D-01 0.190D-01-0.114D+00-0.213D+00 0.131D+01 Coeff: -0.185D-03 0.621D-03-0.141D-02 0.249D-02-0.418D-02 0.159D-01 Coeff: -0.126D-01 0.190D-01-0.114D+00-0.213D+00 0.131D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=5.39D-05 DE=-5.23D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.177967076868868 Delta-E= -0.000000009411 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.177967076868868 IErMin=12 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 7.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.545D-03-0.119D-02 0.112D-02 0.723D-03-0.219D-02 Coeff-Com: 0.528D-02-0.735D-02 0.117D-01-0.436D-01-0.254D+00 0.129D+01 Coeff: -0.160D-03 0.545D-03-0.119D-02 0.112D-02 0.723D-03-0.219D-02 Coeff: 0.528D-02-0.735D-02 0.117D-01-0.436D-01-0.254D+00 0.129D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.78D-05 DE=-9.41D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.177967075601259 Delta-E= -0.000000001268 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.177967075601259 IErMin=13 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.103D-03-0.293D-03 0.504D-03-0.413D-03 0.330D-03 Coeff-Com: -0.460D-03 0.129D-02-0.254D-02 0.919D-02-0.946D-02-0.321D+00 Coeff-Com: 0.132D+01 Coeff: -0.263D-04 0.103D-03-0.293D-03 0.504D-03-0.413D-03 0.330D-03 Coeff: -0.460D-03 0.129D-02-0.254D-02 0.919D-02-0.946D-02-0.321D+00 Coeff: 0.132D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=5.38D-06 DE=-1.27D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.177967075459492 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.177967075459492 IErMin=14 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.597D-04-0.130D-03 0.230D-03-0.243D-03-0.446D-04 Coeff-Com: 0.444D-03-0.394D-03 0.121D-02-0.197D-02 0.229D-02 0.520D-01 Coeff-Com: -0.470D+00 0.142D+01 Coeff: -0.180D-04 0.597D-04-0.130D-03 0.230D-03-0.243D-03-0.446D-04 Coeff: 0.444D-03-0.394D-03 0.121D-02-0.197D-02 0.229D-02 0.520D-01 Coeff: -0.470D+00 0.142D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.69D-08 MaxDP=1.90D-06 DE=-1.42D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.177967075442211 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.177967075442211 IErMin=15 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-05 0.233D-04-0.626D-04 0.104D-03-0.771D-04 0.313D-04 Coeff-Com: -0.172D-03 0.134D-03 0.439D-06 0.775D-03-0.133D-03-0.129D-01 Coeff-Com: 0.132D+00-0.698D+00 0.158D+01 Coeff: -0.629D-05 0.233D-04-0.626D-04 0.104D-03-0.771D-04 0.313D-04 Coeff: -0.172D-03 0.134D-03 0.439D-06 0.775D-03-0.133D-03-0.129D-01 Coeff: 0.132D+00-0.698D+00 0.158D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=8.08D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.177967075442780 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.177967075442211 IErMin=16 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 2.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-05 0.756D-05-0.179D-04 0.307D-04-0.217D-04 0.228D-07 Coeff-Com: 0.727D-04-0.683D-04-0.361D-04-0.262D-03 0.608D-04 0.558D-02 Coeff-Com: -0.386D-01 0.230D+00-0.817D+00 0.162D+01 Coeff: -0.221D-05 0.756D-05-0.179D-04 0.307D-04-0.217D-04 0.228D-07 Coeff: 0.727D-04-0.683D-04-0.361D-04-0.262D-03 0.608D-04 0.558D-02 Coeff: -0.386D-01 0.230D+00-0.817D+00 0.162D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=3.14D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.177967075439142 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.38D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.177967075439142 IErMin=17 ErrMin= 6.38D-09 ErrMax= 6.38D-09 EMaxC= 1.00D-01 BMatC= 3.96D-15 BMatP= 3.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.63D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.64D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.451D-06 0.509D-05-0.172D-04 0.185D-04-0.127D-04 0.123D-04 Coeff-Com: -0.208D-05 0.157D-04 0.572D-04-0.913D-03 0.752D-02-0.372D-01 Coeff-Com: 0.160D+00-0.590D+00 0.146D+01 Coeff: -0.451D-06 0.509D-05-0.172D-04 0.185D-04-0.127D-04 0.123D-04 Coeff: -0.208D-05 0.157D-04 0.572D-04-0.913D-03 0.752D-02-0.372D-01 Coeff: 0.160D+00-0.590D+00 0.146D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=9.04D-08 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.93D-09 MaxDP=9.04D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.177967075439 A.U. after 18 cycles Convg = 0.4935D-08 -V/T = 1.0012 KE=-1.436904619714D+02 PE=-1.122459511477D+03 EE= 6.037309582408D+02 Leave Link 502 at Tue Nov 17 13:37:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:37:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:37:03 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.5128720953 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:37:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.234D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:37:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:37:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.869726674383 Leave Link 401 at Tue Nov 17 13:37:04 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:37:05 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000629 CU -0.000703 UV -0.000714 TOTAL -230.528518 ITN= 1 MaxIt= 64 E= -230.5264725792 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5288816660 DE=-2.41D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5292743941 DE=-3.93D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5293339759 DE=-5.96D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5293370494 DE=-3.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5293281776 DE= 8.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5293196750 DE= 8.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5293132263 DE= 6.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5293087574 DE= 4.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5293057732 DE= 2.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5293038047 DE= 1.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5293025145 DE= 1.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5293016674 DE= 8.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5293011102 DE= 5.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5293007420 DE= 3.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5293004976 DE= 2.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5293003346 DE= 1.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5293002254 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5293001519 DE= 7.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5293001023 DE= 4.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5293000686 DE= 3.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5293000457 DE= 2.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5293000301 DE= 1.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5293000195 DE= 1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5293000121 DE= 7.31D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5723275905 ( 1) 0.7138634 ( 9) 0.4656881 ( 22)-0.2121437 ( 14)-0.1819948 ( 4) 0.1403355 ( 11)-0.1271472 ( 20)-0.1269156 ( 2) 0.1251905 ( 5) 0.1065930 ( 47)-0.1060482 ( 6) 0.1004196 ( 64)-0.0963256 ( 13) 0.0879219 ( 101)-0.0669265 ( 31)-0.0637446 ( 23)-0.0614957 ( 38) 0.0565573 ( 7) 0.0564915 ( 21) 0.0550756 ( 28) 0.0491699 ( 73) 0.0486291 ( 78) 0.0486258 ( 152)-0.0479538 ( 67) 0.0469073 ( 69)-0.0454791 ( 58) 0.0413147 ( 131) 0.0408304 ( 37) 0.0400474 ( 52) 0.0398869 ( 36) 0.0385992 ( 48)-0.0382659 ( 68) 0.0361569 ( 53) 0.0358913 ( 125)-0.0355956 ( 19) 0.0353124 ( 45)-0.0344113 ( 108) 0.0309681 ( 3)-0.0294068 ( 29)-0.0292879 ( 41) 0.0287712 ( 30) 0.0286329 ( 26) 0.0278323 ( 80)-0.0263110 ( 109)-0.0259177 ( 106) 0.0258903 ( 24) 0.0251952 ( 49) 0.0247658 ( 96) 0.0246685 ( 66)-0.0240821 ( 17) 0.0237678 ( ( 2) EIGENVALUE -230.5293000071 ( 9) 0.6945495 ( 1)-0.4109835 ( 13)-0.2192561 ( 20)-0.2151743 ( 5)-0.2029165 ( 14) 0.1722062 ( 4)-0.1463884 ( 11) 0.1229302 ( 64)-0.1221279 ( 22)-0.1134239 ( 23)-0.1071348 ( 7) 0.0834902 ( 17)-0.0791291 ( 52)-0.0774990 ( 47) 0.0745301 ( 38) 0.0743334 ( 152)-0.0729969 ( 78) 0.0719225 ( 30)-0.0634193 ( 131) 0.0585489 ( 68) 0.0572709 ( 53) 0.0566519 ( 6) 0.0545394 ( 41)-0.0513206 ( 31)-0.0504457 ( 32)-0.0503885 ( 37)-0.0495785 ( 106) 0.0464453 ( 21) 0.0453154 ( 88) 0.0386468 ( 101) 0.0378382 ( 59) 0.0370734 ( 57)-0.0348788 ( 67)-0.0343969 ( 96) 0.0342070 ( 65) 0.0337827 ( 109)-0.0334551 ( 69) 0.0332945 ( 58)-0.0332235 ( 28)-0.0314945 ( 123)-0.0305172 ( 160) 0.0302898 ( 125) 0.0296407 ( 166) 0.0263961 ( 128)-0.0258830 ( 26) 0.0255399 ( 43) 0.0246774 ( 92)-0.0241147 ( 81) 0.0241079 ( 105) 0.0238953 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190627D+01 2 0.734228D-02 0.118206D+01 3 -0.569888D-02 -0.203312D+00 0.172743D+01 4 0.645747D-01 0.145970D+00 -0.356082D+00 0.253437D+00 5 0.171141D-01 0.825346D+00 0.107011D-01 -0.188690D+00 0.830845D+00 6 0.273732D-02 0.940811D-01 0.974170D-02 -0.628773D-02 0.116315D-01 6 6 0.999540D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192101D+01 2 -0.734234D-02 0.154338D+01 3 0.569887D-02 0.203312D+00 0.177622D+01 4 -0.645747D-01 -0.145971D+00 0.356082D+00 0.182119D+00 5 -0.171141D-01 -0.825346D+00 -0.107010D-01 0.188690D+00 0.489453D+00 6 -0.273732D-02 -0.940811D-01 -0.974169D-02 0.628766D-02 -0.116315D-01 6 6 0.878183D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191364D+01 2 -0.302364D-07 0.136272D+01 3 -0.291978D-08 -0.682789D-07 0.175183D+01 4 -0.306640D-07 -0.491349D-07 -0.894160D-07 0.217778D+00 5 0.686300D-08 -0.121031D-06 0.406077D-07 0.426386D-07 0.660149D+00 6 -0.153737D-08 0.178345D-07 0.665588D-08 -0.341891D-07 0.166423D-07 6 6 0.938862D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:42:36 2009, MaxMem= 104857600 cpu: 329.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:42:36 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:42:36 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0430276 Derivative Coupling -0.0035448539 -0.0014724297 0.0055918121 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106511928 -0.0017294663 -0.0076079986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0454617061 -0.0273624956 -0.0124299846 0.0059976176 0.0172804521 0.0124238626 -0.0176103938 -0.0174735712 0.0485902726 -0.0008223901 0.0067593355 -0.0065571561 -0.0022850183 -0.0007606814 0.0047419714 -0.0357353802 0.0133385130 -0.0444751583 0.0003844740 0.0006855164 -0.0003334830 0.0028151970 0.0043338014 0.0094341810 -0.0000725452 -0.0000705503 -0.0002392756 -0.0052396060 0.0064715761 -0.0091390435 Unscaled Gradient Difference 0.0065329655 0.0081930049 -0.0077668699 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016959714 0.0074105387 -0.0061764219 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028710673 -0.1343092953 -0.0037027613 0.0576305920 0.0727600941 0.0538785457 -0.0949230420 0.0327289593 -0.0290383318 -0.0751744380 0.0279692928 -0.0237231163 -0.0067842359 -0.0049204734 0.0104993202 0.0929746141 0.0651375990 0.0155160155 -0.0075063321 0.0017584056 0.0023212803 0.0327273453 -0.0750094655 -0.0136962582 -0.0007710602 0.0012732150 -0.0022629179 -0.0058815046 -0.0029918752 0.0041515156 Gradient of iOther State 0.0045249755 -0.0030200800 -0.0049929043 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000542515 -0.0045906102 0.0019331382 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0242395985 0.0673653791 0.0724114241 -0.0073704057 -0.0421119192 -0.0268001611 0.0589424338 0.0269131281 -0.0774713433 0.0169582099 -0.0460328364 -0.0074602029 0.0042442262 0.0021405272 -0.0106828968 -0.0248024779 -0.0098380076 0.0564850774 -0.0017772659 -0.0028219690 0.0047609774 -0.0363898811 0.0153169921 -0.0177731775 -0.0006472096 -0.0006358366 0.0028217454 0.0106112449 -0.0026847676 0.0067683234 Gradient of iVec State. 0.0110579409 0.0051729249 -0.0127597743 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0017502229 0.0028199285 -0.0042432837 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0213685312 -0.0669439161 0.0687086628 0.0502601863 0.0306481749 0.0270783846 -0.0359806082 0.0596420874 -0.1065096751 -0.0582162282 -0.0180635436 -0.0311833192 -0.0025400097 -0.0027799463 -0.0001835766 0.0681721362 0.0552995914 0.0720010929 -0.0092835980 -0.0010635633 0.0070822577 -0.0036625358 -0.0596924734 -0.0314694357 -0.0014182698 0.0006373783 0.0005588275 0.0047297404 -0.0056766428 0.0109198390 The angle between DerCp and UGrDif has cos= 0.101 and it is: 1.470 rad or : 84.22 degrees. The length**2 of DerCp is:0.0105 and GrDif is:0.0681 But the length of DerCp is:0.1024 and GrDif is:0.2609 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1024) and UGrDif(L=0.2609) is 84.22 degs Angle of Force (L=0.2299) and UGrDif(L=0.2609) is 42.00 degs Angle of Force (L=0.2299) and DerCp (L=0.1024) is 115.19 degs Projected Gradient of iVec State. 0.0024596165 -0.0022327659 -0.0009727157 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0115361187 -0.0043302232 -0.0085639174 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0282662411 -0.0040447132 0.0571793902 0.0167465326 -0.0006351826 0.0034903302 0.0104364048 0.0168903784 -0.0309923820 -0.0065473364 -0.0299564818 -0.0220319591 -0.0003885040 -0.0002009803 -0.0021436420 -0.0374814427 0.0248720729 0.0106207110 -0.0035943054 -0.0015152670 0.0050791164 -0.0233653889 -0.0022816670 -0.0111684317 -0.0009611327 -0.0003336946 0.0018704849 0.0028931963 0.0037685241 -0.0023669849 Projected Ivec Gradient: RMS= 0.00926 MAX= 0.05718 Leave Link 1003 at Tue Nov 17 13:43:57 2009, MaxMem= 104857600 cpu: 80.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.106509675 RMS 0.020989527 Leave Link 716 at Tue Nov 17 13:43:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:43:58 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.187254400 ECS= 2.051767592 EG= 0.234079077 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.473101070 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.7575229043 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 Leave Link 301 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.243218777818015 DIIS: error= 4.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.243218777818015 IErMin= 1 ErrMin= 4.08D-03 ErrMax= 4.08D-03 EMaxC= 1.00D-01 BMatC= 6.57D-04 BMatP= 6.57D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.89D-03 MaxDP=1.20D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.240359290749126 Delta-E= -0.002859487069 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.240359290749126 IErMin= 2 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 6.57D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: -0.647D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.635D+00 0.164D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=9.82D-03 DE=-2.86D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.239478496226298 Delta-E= -0.000880794523 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.239478496226298 IErMin= 3 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: 0.251D+00-0.783D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.250D+00-0.780D+00 0.153D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.50D-04 MaxDP=2.85D-03 DE=-8.81D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.239396066064458 Delta-E= -0.000082430162 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.239396066064458 IErMin= 4 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 7.46D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.146D+00 0.471D+00-0.114D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.146D+00 0.470D+00-0.114D+01 0.181D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=1.83D-03 DE=-8.24D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.239370938781050 Delta-E= -0.000025127283 Rises=F Damp=F DIIS: error= 8.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.239370938781050 IErMin= 5 ErrMin= 8.34D-05 ErrMax= 8.34D-05 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.580D-01 0.304D+00-0.126D+01 0.200D+01 Coeff: 0.123D-01-0.580D-01 0.304D+00-0.126D+01 0.200D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=1.67D-03 DE=-2.51D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.239358431451748 Delta-E= -0.000012507329 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.239358431451748 IErMin= 6 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.589D-01-0.247D+00 0.111D+01-0.229D+01 0.238D+01 Coeff: -0.161D-01 0.589D-01-0.247D+00 0.111D+01-0.229D+01 0.238D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=1.32D-03 DE=-1.25D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.239354344635984 Delta-E= -0.000004086816 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.239354344635984 IErMin= 7 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.369D-02 0.284D-01-0.284D+00 0.734D+00-0.116D+01 Coeff-Com: 0.168D+01 Coeff: -0.197D-02 0.369D-02 0.284D-01-0.284D+00 0.734D+00-0.116D+01 Coeff: 0.168D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.99D-05 MaxDP=5.37D-04 DE=-4.09D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.239353771968297 Delta-E= -0.000000572668 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.239353771968297 IErMin= 8 ErrMin= 7.82D-06 ErrMax= 7.82D-06 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.531D-02-0.219D-01 0.938D-01-0.189D+00 0.294D+00 Coeff-Com: -0.793D+00 0.161D+01 Coeff: -0.145D-02 0.531D-02-0.219D-01 0.938D-01-0.189D+00 0.294D+00 Coeff: -0.793D+00 0.161D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=2.04D-04 DE=-5.73D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.239353688714630 Delta-E= -0.000000083254 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.239353688714630 IErMin= 9 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.285D-02 0.112D-01-0.477D-01 0.925D-01-0.123D+00 Coeff-Com: 0.293D+00-0.918D+00 0.169D+01 Coeff: 0.787D-03-0.285D-02 0.112D-01-0.477D-01 0.925D-01-0.123D+00 Coeff: 0.293D+00-0.918D+00 0.169D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.70D-05 DE=-8.33D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.239353678152995 Delta-E= -0.000000010562 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.239353678152995 IErMin=10 ErrMin= 7.50D-07 ErrMax= 7.50D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03 0.100D-02-0.232D-02 0.664D-02-0.867D-02 0.112D-01 Coeff-Com: -0.379D-01 0.186D+00-0.620D+00 0.147D+01 Coeff: -0.318D-03 0.100D-02-0.232D-02 0.664D-02-0.867D-02 0.112D-01 Coeff: -0.379D-01 0.186D+00-0.620D+00 0.147D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.12D-05 DE=-1.06D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.239353677542368 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.239353677542368 IErMin=11 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-04-0.986D-04-0.228D-03 0.208D-02-0.622D-02 0.781D-02 Coeff-Com: -0.699D-02-0.150D-01 0.143D+00-0.628D+00 0.150D+01 Coeff: 0.401D-04-0.986D-04-0.228D-03 0.208D-02-0.622D-02 0.781D-02 Coeff: -0.699D-02-0.150D-01 0.143D+00-0.628D+00 0.150D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=2.80D-06 DE=-6.11D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.239353677498315 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.239353677498315 IErMin=12 ErrMin= 6.88D-08 ErrMax= 6.88D-08 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 4.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04 0.515D-04 0.177D-03-0.164D-02 0.446D-02-0.605D-02 Coeff-Com: 0.984D-02-0.130D-01-0.191D-01 0.202D+00-0.763D+00 0.159D+01 Coeff: -0.227D-04 0.515D-04 0.177D-03-0.164D-02 0.446D-02-0.605D-02 Coeff: 0.984D-02-0.130D-01-0.191D-01 0.202D+00-0.763D+00 0.159D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=7.13D-07 DE=-4.41D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.239353677494464 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.239353677494464 IErMin=13 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-05 0.134D-04-0.189D-03 0.111D-02-0.270D-02 0.356D-02 Coeff-Com: -0.608D-02 0.996D-02 0.116D-02-0.801D-01 0.357D+00-0.950D+00 Coeff-Com: 0.167D+01 Coeff: -0.102D-05 0.134D-04-0.189D-03 0.111D-02-0.270D-02 0.356D-02 Coeff: -0.608D-02 0.996D-02 0.116D-02-0.801D-01 0.357D+00-0.950D+00 Coeff: 0.167D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=2.98D-07 DE=-3.85D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.239353677494080 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.72D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.239353677494080 IErMin=14 ErrMin= 5.72D-09 ErrMax= 5.72D-09 EMaxC= 1.00D-01 BMatC= 2.50D-15 BMatP= 3.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.441D-05 0.787D-04-0.579D-03 0.146D-02-0.196D-02 Coeff-Com: 0.342D-02-0.607D-02 0.169D-02 0.361D-01-0.175D+00 0.499D+00 Coeff-Com: -0.109D+01 0.173D+01 Coeff: -0.329D-05 0.441D-05 0.787D-04-0.579D-03 0.146D-02-0.196D-02 Coeff: 0.342D-02-0.607D-02 0.169D-02 0.361D-01-0.175D+00 0.499D+00 Coeff: -0.109D+01 0.173D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.87D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.239353677494094 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.58D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.239353677494080 IErMin=15 ErrMin= 1.58D-09 ErrMax= 1.58D-09 EMaxC= 1.00D-01 BMatC= 1.51D-16 BMatP= 2.50D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05-0.133D-05-0.332D-04 0.241D-03-0.605D-03 0.807D-03 Coeff-Com: -0.143D-02 0.266D-02-0.130D-02-0.130D-01 0.676D-01-0.197D+00 Coeff-Com: 0.460D+00-0.933D+00 0.162D+01 Coeff: 0.120D-05-0.133D-05-0.332D-04 0.241D-03-0.605D-03 0.807D-03 Coeff: -0.143D-02 0.266D-02-0.130D-02-0.130D-01 0.676D-01-0.197D+00 Coeff: 0.460D+00-0.933D+00 0.162D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=2.55D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.70D-09 MaxDP=2.55D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.239353677494 A.U. after 16 cycles Convg = 0.2705D-08 -V/T = 1.0049 KE=-4.929346747841D+01 PE=-1.675803286122D+02 EE= 9.835562686386D+01 Leave Link 502 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.239353677494 ONIOM: gridpoint 2 method: high system: model energy: -230.529300007129 ONIOM: gridpoint 3 method: low system: real energy: 0.177967075439 ONIOM: extrapolated energy = -230.590686609184 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1037) and UGrDif(L=0.2594) is 84.21 degs Angle of Force (L=0.2292) and UGrDif(L=0.2594) is 42.10 degs Angle of Force (L=0.2292) and DerCp (L=0.1037) is 115.46 degs Conical Intersection: SCoef= 0.33175749 EDif= -0.04302758 (' Scaled Projected Gradient of iVec State. ') 0.0033671142 0.0003539080 -0.0025995322 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0078747125 -0.0013499469 -0.0076270039 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0318044540 -0.0487067864 0.0531595635 0.0357419431 0.0232584896 0.0211868886 -0.0207803382 0.0278684292 -0.0410341930 -0.0313891443 -0.0207727152 -0.0298139731 -0.0026102345 -0.0018205329 0.0012837271 -0.0064223655 0.0462820311 0.0161551283 -0.0060790686 -0.0009402671 0.0058494684 -0.0112885313 -0.0269809633 -0.0167733695 -0.0012153492 0.0000878166 0.0011246472 0.0009968078 0.0027205373 -0.0009113514 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003367114 -0.000353908 0.002599532 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.007874713 0.001349947 0.007627004 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.031804454 0.048706786 -0.053159563 32 6 -0.035741943 -0.023258490 -0.021186889 33 6 0.020780338 -0.027868429 0.041034193 34 6 0.031389144 0.020772715 0.029813973 35 1 0.002610234 0.001820533 -0.001283727 36 6 0.006422365 -0.046282031 -0.016155128 37 1 0.006079069 0.000940267 -0.005849468 38 6 0.011288531 0.026980963 0.016773370 39 1 0.001215349 -0.000087817 -0.001124647 40 1 -0.000996808 -0.002720537 0.000911351 ------------------------------------------------------------------- Cartesian Forces: Max 0.053159563 RMS 0.012073427 Leave Link 716 at Tue Nov 17 13:44:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062048613 RMS 0.006460494 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00515 0.00526 0.00541 0.00560 0.00678 Eigenvalues --- 0.00865 0.01068 0.01111 0.01238 0.01731 Eigenvalues --- 0.01898 0.01956 0.02114 0.02161 0.02265 Eigenvalues --- 0.02837 0.03314 0.03495 0.03660 0.03697 Eigenvalues --- 0.03744 0.03898 0.04390 0.04457 0.04721 Eigenvalues --- 0.04809 0.04875 0.04919 0.04969 0.04976 Eigenvalues --- 0.04997 0.05110 0.05453 0.06161 0.06309 Eigenvalues --- 0.06429 0.06996 0.07361 0.08132 0.08174 Eigenvalues --- 0.08249 0.08338 0.08344 0.08360 0.08416 Eigenvalues --- 0.08458 0.08532 0.08945 0.09164 0.09307 Eigenvalues --- 0.12141 0.12190 0.12212 0.12268 0.12274 Eigenvalues --- 0.12324 0.12584 0.13355 0.14241 0.15219 Eigenvalues --- 0.15665 0.15964 0.16000 0.16702 0.19597 Eigenvalues --- 0.20400 0.21850 0.21913 0.21923 0.21932 Eigenvalues --- 0.22048 0.23263 0.23856 0.29605 0.29891 Eigenvalues --- 0.29969 0.30350 0.30398 0.30574 0.30634 Eigenvalues --- 0.30668 0.30764 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.32948 0.34723 0.35303 Eigenvalues --- 0.36483 0.36490 0.36516 0.36584 0.40243 Eigenvalues --- 0.43041 0.49207 0.58039 2.413071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.92 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03846801 RMS(Int)= 0.00068907 Iteration 2 RMS(Cart)= 0.00111652 RMS(Int)= 0.00020170 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00020170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12399 -0.00001 0.00000 -0.00002 -0.00002 2.12398 R2 2.12547 -0.00001 0.00000 0.00000 0.00000 2.12546 R3 2.87695 0.00060 0.00000 -0.00016 -0.00012 2.87683 R4 2.79940 0.00189 0.00000 0.00153 0.00168 2.80108 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12066 R6 2.12123 0.00001 0.00000 0.00001 0.00001 2.12124 R7 2.87550 0.00017 0.00000 0.00167 0.00157 2.87707 R8 2.12103 0.00001 0.00000 0.00001 0.00001 2.12104 R9 2.11953 0.00001 0.00000 0.00001 0.00001 2.11955 R10 2.87056 -0.00035 0.00000 0.00130 0.00120 2.87176 R11 2.12533 -0.00001 0.00000 -0.00002 -0.00002 2.12531 R12 2.11987 -0.00001 0.00000 -0.00001 -0.00001 2.11986 R13 2.87202 -0.00007 0.00000 0.00160 0.00148 2.87351 R14 2.11927 -0.00001 0.00000 -0.00001 -0.00001 2.11925 R15 2.12009 0.00002 0.00000 0.00004 0.00004 2.12013 R16 2.87820 -0.00060 0.00000 0.00164 0.00151 2.87971 R17 2.11927 0.00001 0.00000 0.00001 0.00001 2.11928 R18 2.12000 -0.00002 0.00000 -0.00004 -0.00004 2.11996 R19 2.86833 -0.00070 0.00000 0.00052 0.00043 2.86876 R20 2.12537 0.00001 0.00000 0.00002 0.00002 2.12539 R21 2.11991 0.00001 0.00000 0.00001 0.00001 2.11992 R22 2.86946 -0.00061 0.00000 0.00098 0.00090 2.87036 R23 2.11956 -0.00001 0.00000 -0.00001 -0.00001 2.11955 R24 2.12099 0.00000 0.00000 -0.00001 -0.00001 2.12098 R25 2.87153 -0.00077 0.00000 0.00022 0.00016 2.87169 R26 2.12063 -0.00001 0.00000 -0.00002 -0.00002 2.12061 R27 2.12125 0.00000 0.00000 0.00001 0.00001 2.12126 R28 2.87357 -0.00003 0.00000 -0.00081 -0.00071 2.87286 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12406 0.00002 0.00000 0.00004 0.00004 2.12409 R31 2.80701 0.00071 0.00000 0.00205 0.00218 2.80919 R32 2.78025 0.00627 0.00000 0.01152 0.01156 2.79181 R33 2.93603 -0.06205 0.00000 -0.01354 -0.01331 2.92273 R34 2.72332 -0.04920 0.00000 -0.02367 -0.02372 2.69960 R35 2.02881 0.00021 0.00000 -0.00020 -0.00020 2.02862 R36 2.77884 -0.00303 0.00000 0.00085 0.00089 2.77973 R37 2.03918 0.00042 0.00000 -0.00096 -0.00096 2.03822 R38 2.64898 -0.01042 0.00000 0.00508 0.00501 2.65399 R39 2.02611 0.00039 0.00000 0.00031 0.00031 2.02642 R40 2.92483 -0.03881 0.00000 -0.00596 -0.00593 2.91890 R41 2.02838 -0.00036 0.00000 -0.00028 -0.00028 2.02810 A1 1.87398 0.00003 0.00000 0.00217 0.00218 1.87615 A2 1.89392 -0.00076 0.00000 -0.00155 -0.00163 1.89229 A3 1.91834 -0.00028 0.00000 0.00029 0.00025 1.91859 A4 1.91480 0.00065 0.00000 0.00700 0.00699 1.92180 A5 1.93404 0.00025 0.00000 0.00546 0.00539 1.93942 A6 1.92758 0.00010 0.00000 -0.01302 -0.01290 1.91468 A7 1.90272 0.00113 0.00000 -0.00087 -0.00088 1.90183 A8 1.88806 0.00040 0.00000 0.00342 0.00351 1.89157 A9 1.97111 -0.00245 0.00000 -0.00501 -0.00515 1.96596 A10 1.87311 -0.00037 0.00000 0.00074 0.00072 1.87383 A11 1.91041 0.00042 0.00000 -0.00070 -0.00062 1.90979 A12 1.91579 0.00096 0.00000 0.00272 0.00271 1.91849 A13 1.90756 -0.00043 0.00000 -0.00127 -0.00133 1.90623 A14 1.91061 0.00118 0.00000 -0.00015 -0.00014 1.91047 A15 1.95947 -0.00122 0.00000 0.00273 0.00280 1.96228 A16 1.87038 -0.00019 0.00000 0.00014 0.00015 1.87053 A17 1.91005 0.00074 0.00000 -0.00204 -0.00209 1.90795 A18 1.90363 -0.00003 0.00000 0.00047 0.00049 1.90412 A19 1.90138 -0.00032 0.00000 0.00106 0.00108 1.90246 A20 1.90151 -0.00060 0.00000 -0.00099 -0.00084 1.90066 A21 1.97839 0.00156 0.00000 0.00066 0.00039 1.97878 A22 1.86373 0.00024 0.00000 -0.00065 -0.00069 1.86304 A23 1.91028 -0.00124 0.00000 0.00066 0.00070 1.91098 A24 1.90507 0.00029 0.00000 -0.00082 -0.00070 1.90436 A25 1.90089 0.00194 0.00000 -0.00217 -0.00207 1.89882 A26 1.92634 0.00056 0.00000 0.00039 0.00033 1.92668 A27 1.95891 -0.00414 0.00000 0.00419 0.00411 1.96301 A28 1.86432 -0.00065 0.00000 -0.00065 -0.00066 1.86365 A29 1.89709 0.00105 0.00000 -0.00244 -0.00235 1.89474 A30 1.91359 0.00142 0.00000 0.00037 0.00033 1.91392 A31 1.90708 0.00112 0.00000 -0.00076 -0.00064 1.90644 A32 1.90304 0.00020 0.00000 0.00031 0.00054 1.90358 A33 1.96062 -0.00211 0.00000 0.00185 0.00126 1.96188 A34 1.86355 -0.00032 0.00000 -0.00082 -0.00092 1.86263 A35 1.90625 0.00127 0.00000 -0.00106 -0.00081 1.90545 A36 1.92073 -0.00005 0.00000 0.00034 0.00043 1.92117 A37 1.89986 -0.00027 0.00000 -0.00192 -0.00208 1.89779 A38 1.91852 0.00105 0.00000 0.00142 0.00142 1.91994 A39 1.97058 -0.00128 0.00000 0.00138 0.00162 1.97220 A40 1.86548 -0.00019 0.00000 -0.00023 -0.00019 1.86529 A41 1.88936 -0.00011 0.00000 -0.00108 -0.00110 1.88827 A42 1.91676 0.00084 0.00000 0.00028 0.00015 1.91691 A43 1.92589 0.00062 0.00000 0.00449 0.00447 1.93036 A44 1.89185 -0.00020 0.00000 -0.00297 -0.00280 1.88905 A45 1.94943 -0.00073 0.00000 -0.00359 -0.00388 1.94555 A46 1.87137 -0.00010 0.00000 0.00053 0.00049 1.87186 A47 1.92807 0.00083 0.00000 0.00384 0.00401 1.93209 A48 1.89491 -0.00045 0.00000 -0.00239 -0.00242 1.89249 A49 1.90741 0.00122 0.00000 -0.00303 -0.00315 1.90426 A50 1.93006 0.00085 0.00000 0.00658 0.00667 1.93673 A51 1.94462 -0.00349 0.00000 -0.00761 -0.00762 1.93700 A52 1.87799 -0.00053 0.00000 0.00118 0.00119 1.87919 A53 1.89089 0.00057 0.00000 -0.00359 -0.00352 1.88737 A54 1.91123 0.00148 0.00000 0.00652 0.00642 1.91765 A55 1.91769 0.00076 0.00000 0.00285 0.00273 1.92042 A56 1.90403 0.00032 0.00000 0.00312 0.00291 1.90694 A57 1.89599 -0.00184 0.00000 -0.01404 -0.01350 1.88249 A58 1.87992 -0.00026 0.00000 0.00266 0.00272 1.88264 A59 1.93863 0.00033 0.00000 0.00475 0.00465 1.94328 A60 1.92740 0.00073 0.00000 0.00092 0.00068 1.92808 A61 2.08359 -0.00420 0.00000 -0.00222 -0.00279 2.08081 A62 2.08338 -0.00900 0.00000 0.01406 0.01325 2.09662 A63 2.04053 0.01346 0.00000 0.01112 0.01071 2.05124 A64 2.04549 -0.00557 0.00000 -0.00535 -0.00533 2.04016 A65 2.11333 0.00112 0.00000 -0.00151 -0.00155 2.11178 A66 2.12352 0.00436 0.00000 0.00632 0.00626 2.12978 A67 1.45206 -0.01943 0.00000 -0.01064 -0.01059 1.44146 A68 2.01188 0.00383 0.00000 0.00792 0.00771 2.01959 A69 2.00250 0.00928 0.00000 0.02545 0.02517 2.02767 A70 1.97064 -0.00284 0.00000 0.00366 0.00359 1.97423 A71 2.15534 0.00065 0.00000 -0.00197 -0.00201 2.15333 A72 2.15692 0.00207 0.00000 -0.00127 -0.00131 2.15561 A73 1.97289 0.01126 0.00000 0.02603 0.02558 1.99847 A74 2.14280 -0.00341 0.00000 0.00274 0.00138 2.14418 A75 2.14255 -0.00835 0.00000 -0.01074 -0.01226 2.13028 A76 2.13757 0.00279 0.00000 0.00496 0.00494 2.14251 A77 2.10841 0.00279 0.00000 -0.00551 -0.00578 2.10263 A78 2.02083 -0.00514 0.00000 -0.00373 -0.00371 2.01712 D1 2.91151 0.00025 0.00000 -0.01124 -0.01125 2.90026 D2 0.87995 -0.00014 0.00000 -0.01352 -0.01355 0.86640 D3 -1.24410 -0.00005 0.00000 -0.01611 -0.01608 -1.26018 D4 0.86900 0.00030 0.00000 -0.01687 -0.01685 0.85215 D5 -1.16256 -0.00010 0.00000 -0.01915 -0.01915 -1.18171 D6 2.99658 0.00000 0.00000 -0.02174 -0.02168 2.97490 D7 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0.00815 -2.71370 D44 -0.69098 -0.00054 0.00000 0.00708 0.00700 -0.68398 D45 1.44295 -0.00188 0.00000 0.00897 0.00878 1.45173 D46 -0.61815 -0.00038 0.00000 0.00662 0.00657 -0.61158 D47 1.41271 -0.00003 0.00000 0.00538 0.00542 1.41813 D48 -2.73655 -0.00137 0.00000 0.00726 0.00720 -2.72935 D49 1.41390 0.00023 0.00000 0.00466 0.00463 1.41853 D50 -2.83843 0.00058 0.00000 0.00343 0.00348 -2.83494 D51 -0.70449 -0.00076 0.00000 0.00531 0.00526 -0.69923 D52 -0.49275 0.00065 0.00000 -0.00069 -0.00072 -0.49346 D53 1.54506 0.00085 0.00000 -0.00128 -0.00135 1.54371 D54 -2.59128 0.00181 0.00000 0.00111 0.00105 -2.59023 D55 -2.61161 -0.00025 0.00000 -0.00022 -0.00019 -2.61180 D56 -0.57380 -0.00005 0.00000 -0.00081 -0.00082 -0.57462 D57 1.57304 0.00090 0.00000 0.00158 0.00159 1.57462 D58 1.63112 -0.00058 0.00000 0.00121 0.00115 1.63227 D59 -2.61426 -0.00038 0.00000 0.00062 0.00052 -2.61374 D60 -0.46741 0.00058 0.00000 0.00301 0.00292 -0.46450 D61 -1.22709 -0.00099 0.00000 -0.01134 -0.01146 -1.23855 D62 0.81729 -0.00087 0.00000 -0.00991 -0.00999 0.80730 D63 2.90420 -0.00200 0.00000 -0.01697 -0.01710 2.88710 D64 2.95155 0.00024 0.00000 -0.00905 -0.00912 2.94243 D65 -1.28725 0.00036 0.00000 -0.00763 -0.00766 -1.29490 D66 0.79966 -0.00077 0.00000 -0.01469 -0.01477 0.78489 D67 0.92074 0.00008 0.00000 -0.00832 -0.00836 0.91238 D68 2.96512 0.00020 0.00000 -0.00690 -0.00689 2.95823 D69 -1.23116 -0.00093 0.00000 -0.01396 -0.01400 -1.24516 D70 0.59365 0.00052 0.00000 0.02867 0.02857 0.62222 D71 2.65786 0.00113 0.00000 0.03220 0.03209 2.68995 D72 -1.49540 0.00120 0.00000 0.03988 0.03966 -1.45574 D73 -1.55701 -0.00037 0.00000 0.02267 0.02267 -1.53434 D74 0.50720 0.00024 0.00000 0.02620 0.02619 0.53339 D75 2.63713 0.00031 0.00000 0.03387 0.03376 2.67089 D76 2.67875 -0.00045 0.00000 0.02126 0.02122 2.69997 D77 -1.54023 0.00015 0.00000 0.02479 0.02474 -1.51549 D78 0.58970 0.00022 0.00000 0.03246 0.03231 0.62201 D79 2.98820 -0.00004 0.00000 -0.03977 -0.03975 2.94845 D80 -1.23777 0.00027 0.00000 -0.03304 -0.03310 -1.27087 D81 0.86421 0.00024 0.00000 -0.03849 -0.03861 0.82560 D82 0.88940 0.00021 0.00000 -0.02904 -0.02902 0.86038 D83 2.94661 0.00053 0.00000 -0.02231 -0.02237 2.92423 D84 -1.23459 0.00050 0.00000 -0.02776 -0.02789 -1.26248 D85 -1.15421 -0.00029 0.00000 -0.03203 -0.03200 -1.18621 D86 0.90300 0.00002 0.00000 -0.02529 -0.02535 0.87765 D87 3.00499 0.00000 0.00000 -0.03075 -0.03086 2.97412 D88 1.28715 0.00223 0.00000 0.01738 0.01746 1.30461 D89 -1.43402 -0.00165 0.00000 -0.04587 -0.04581 -1.47983 D90 -0.82399 0.00228 0.00000 0.02003 0.01998 -0.80401 D91 2.73802 -0.00161 0.00000 -0.04322 -0.04328 2.69474 D92 -2.90859 0.00192 0.00000 0.01304 0.01311 -2.89548 D93 0.65343 -0.00197 0.00000 -0.05021 -0.05015 0.60327 D94 2.90552 -0.01013 0.00000 -0.09556 -0.09531 2.81021 D95 -0.19260 -0.00801 0.00000 -0.08186 -0.08180 -0.27440 D96 -0.64638 -0.01153 0.00000 -0.03303 -0.03297 -0.67935 D97 2.53868 -0.00940 0.00000 -0.01934 -0.01945 2.51923 D98 -2.26705 0.00164 0.00000 0.06156 0.06219 -2.20487 D99 -0.27418 0.00323 0.00000 0.08548 0.08584 -0.18833 D100 1.28480 0.00186 0.00000 0.00303 0.00318 1.28798 D101 -3.00551 0.00345 0.00000 0.02695 0.02683 -2.97868 D102 -0.13121 -0.00678 0.00000 0.01578 0.01570 -0.11551 D103 3.03512 -0.00143 0.00000 -0.00251 -0.00272 3.03240 D104 2.96664 -0.00900 0.00000 0.00179 0.00182 2.96846 D105 -0.15022 -0.00366 0.00000 -0.01651 -0.01660 -0.16681 D106 -1.36734 -0.00600 0.00000 0.01832 0.01821 -1.34913 D107 2.00672 -0.00276 0.00000 -0.06298 -0.06357 1.94314 D108 2.91335 -0.00219 0.00000 0.01233 0.01249 2.92585 D109 0.00422 0.00105 0.00000 -0.06896 -0.06929 -0.06507 D110 2.98984 0.00539 0.00000 -0.01733 -0.01762 2.97223 D111 0.04049 0.00260 0.00000 0.00821 0.00793 0.04842 D112 -0.17651 0.00001 0.00000 0.00097 0.00082 -0.17569 D113 -3.12586 -0.00277 0.00000 0.02651 0.02636 -3.09950 D114 -2.05877 0.00233 0.00000 0.00337 0.00316 -2.05561 D115 0.89404 0.00508 0.00000 -0.02046 -0.02048 0.87356 D116 0.85040 -0.00015 0.00000 0.08671 0.08625 0.93664 D117 -2.47997 0.00260 0.00000 0.06288 0.06260 -2.41737 Item Value Threshold Converged? Maximum Force 0.062049 0.000450 NO RMS Force 0.006460 0.000300 NO Maximum Displacement 0.247477 0.001800 NO RMS Displacement 0.038559 0.001200 NO Predicted change in Energy=-5.205243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:44:02 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491295 1.580288 1.824544 2 1 0 -0.718312 0.546464 1.446447 3 1 0 -1.373233 1.918190 2.435332 4 6 0 -0.301339 2.499807 0.626229 5 1 0 -0.327144 3.565600 0.976597 6 1 0 -1.168652 2.355513 -0.071611 7 6 0 1.005721 2.240454 -0.110171 8 1 0 1.332241 1.183182 0.077870 9 1 0 0.839421 2.344264 -1.214522 10 6 0 2.110973 3.191595 0.317786 11 1 0 2.160946 3.213190 1.441135 12 1 0 1.845564 4.229822 -0.013930 13 6 0 3.475149 2.822975 -0.243772 14 1 0 3.564074 3.241096 -1.280567 15 1 0 3.572561 1.708963 -0.334342 16 6 0 4.619776 3.370781 0.599993 17 1 0 5.533945 3.475669 -0.041100 18 1 0 4.353601 4.401581 0.953706 19 6 0 4.942167 2.479911 1.786160 20 1 0 4.008277 1.932307 2.091041 21 1 0 5.693481 1.701767 1.488693 22 6 0 5.451601 3.254755 2.989170 23 1 0 6.484582 3.647335 2.797175 24 1 0 4.781958 4.141942 3.144741 25 6 0 5.425150 2.405972 4.249391 26 1 0 5.677056 1.345319 3.983221 27 1 0 6.189951 2.762297 4.989773 28 6 0 4.044524 2.419117 4.885687 29 1 0 3.984153 1.636639 5.691334 30 1 0 3.866079 3.420688 5.363637 31 6 0 3.045866 2.169530 3.813189 32 6 0 2.895238 0.803249 3.271727 33 6 0 2.524375 3.342077 2.949895 34 6 0 1.683023 0.515127 2.572922 35 1 0 3.643229 0.053493 3.447144 36 6 0 1.215740 2.829259 3.383773 37 1 0 2.786476 4.329846 3.294783 38 6 0 0.746502 1.559583 2.639741 39 1 0 1.505160 -0.407268 2.055759 40 1 0 0.572892 3.366936 4.054194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123960 0.000000 3 H 1.124747 1.813408 0.000000 4 C 1.522352 2.159206 2.181762 0.000000 5 H 2.165046 3.080415 2.436425 1.122203 0.000000 6 H 2.157589 2.404156 2.553011 1.122512 1.808642 7 C 2.533771 2.874883 3.498980 1.522482 2.171084 8 H 2.556138 2.546208 3.662983 2.168589 3.039273 9 H 3.404465 3.569225 4.289383 2.171149 2.766503 10 C 3.411514 4.034284 4.271446 2.528430 2.553101 11 H 3.138113 3.924485 3.893054 2.689950 2.555500 12 H 3.982578 4.719459 4.658667 2.830539 2.478507 13 C 4.642723 5.062061 5.612757 3.888856 4.061801 14 H 5.370848 5.747736 6.319413 4.373419 4.510174 15 H 4.603506 4.788967 5.672367 4.068812 4.513686 16 C 5.552336 6.098232 6.433867 4.997665 4.965058 17 H 6.586092 7.062843 7.501171 5.953837 5.949468 18 H 5.673717 6.389759 6.415533 5.039092 4.754867 19 C 5.507567 5.991213 6.373478 5.370306 5.440565 20 H 4.521182 4.967565 5.392531 4.586994 4.765030 21 H 6.195078 6.515182 7.133120 6.108892 6.323293 22 C 6.283168 6.912500 6.976496 6.264962 6.127068 23 H 7.340405 7.957483 8.053950 7.216546 7.051297 24 H 6.009342 6.787094 6.582911 5.905880 5.579959 25 C 6.447166 7.004026 7.053137 6.777077 6.718988 26 H 6.539392 6.926335 7.240906 6.952945 7.072472 27 H 7.486980 8.073981 8.027418 7.825999 7.695675 28 C 5.536054 6.166021 5.967182 6.085723 5.975525 29 H 5.914801 6.428120 6.275540 6.690724 6.673599 30 H 5.907534 6.679984 6.187315 6.376396 6.070440 31 C 4.100417 4.733376 4.635741 4.633527 4.623036 32 C 3.763872 4.056516 4.490267 4.482752 4.825137 33 C 3.669412 4.537712 4.181337 3.754131 3.474914 34 C 2.534224 2.652609 3.365742 3.415590 3.986779 35 H 4.696618 4.823779 5.446627 5.431540 5.848278 36 C 2.627754 3.564399 2.903854 3.164509 2.952488 37 H 4.523876 5.478491 4.884456 4.472675 3.956348 38 C 1.482267 2.143838 2.159550 2.456872 2.818309 39 H 2.826600 2.494933 3.719808 3.709188 4.506174 40 H 3.048926 4.052483 2.916673 3.642408 3.212653 6 7 8 9 10 6 H 0.000000 7 C 2.177756 0.000000 8 H 2.766074 1.122408 0.000000 9 H 2.310568 1.121616 1.805896 0.000000 10 C 3.406846 1.519671 2.167419 2.163974 0.000000 11 H 3.756359 2.165020 2.581894 3.090950 1.124667 12 H 3.549910 2.161524 3.090946 2.451342 1.121781 13 C 4.670444 2.540720 2.717431 2.849313 1.520594 14 H 4.964325 2.986014 3.325874 2.869217 2.160714 15 H 4.792302 2.630857 2.337820 2.940813 2.181676 16 C 5.915042 3.852710 3.983226 4.317093 2.530976 17 H 6.795623 4.694182 4.787899 4.969463 3.453438 18 H 5.977704 4.124392 4.500422 4.613375 2.626374 19 C 6.388184 4.375960 4.198967 5.084783 3.267763 20 H 5.626434 3.735724 3.431503 4.597619 2.886174 21 H 7.067587 4.982133 4.612999 5.593037 4.052773 22 C 7.348793 5.513672 5.453092 6.306522 4.277859 23 H 8.274704 6.360023 6.325606 7.046953 5.048121 24 H 6.996143 5.335736 5.482747 6.146416 4.003623 25 C 7.883642 6.210035 5.970653 7.133516 5.201777 26 H 8.020341 6.275230 5.844269 7.170575 5.437012 27 H 8.940477 7.290954 7.086448 8.203427 6.216898 28 C 7.194168 5.850201 5.656777 6.891360 5.020066 29 H 7.764001 6.549284 6.224888 7.621084 5.899297 30 H 7.484987 6.287860 6.274241 7.320623 5.347288 31 C 5.734843 4.422667 4.226346 5.493342 3.759852 32 C 5.486586 4.131957 3.576035 5.169868 3.878793 33 C 4.872500 3.589414 3.785570 4.601855 2.668622 34 C 4.302629 3.261055 2.606650 4.289771 3.525941 35 H 6.390237 4.939002 4.238970 5.902550 4.689176 36 C 4.224860 3.549429 3.694880 4.639090 3.214500 37 H 5.556405 4.373827 4.729146 5.297867 3.257979 38 C 3.413612 2.844785 2.654798 3.934425 3.149082 39 H 4.394079 3.457040 2.543910 4.325375 4.042199 40 H 4.591103 4.335694 4.599625 5.373664 4.044402 11 12 13 14 15 11 H 0.000000 12 H 1.802836 0.000000 13 C 2.172168 2.165086 0.000000 14 H 3.062222 2.352706 1.121461 0.000000 15 H 2.721705 3.072445 1.121924 1.800790 0.000000 16 C 2.603498 2.968351 1.523877 2.160516 2.175150 17 H 3.693649 3.764790 2.169269 2.339166 2.655987 18 H 2.541180 2.693709 2.167401 2.638570 3.085333 19 C 2.896883 3.986410 2.527936 3.447225 2.639452 20 H 2.340016 3.792994 2.555165 3.643897 2.474310 21 H 3.842586 4.843077 3.029775 3.817421 2.796749 22 C 3.636833 4.793002 3.813753 4.668361 4.118979 23 H 4.552049 5.455464 4.357019 5.032134 4.695055 24 H 3.261067 4.313622 3.863864 4.677405 4.414300 25 C 4.380973 5.857966 4.915781 5.894189 4.992845 26 H 4.723789 6.243229 4.989924 5.980479 4.816896 27 H 5.387859 6.787074 5.896086 6.814811 6.025483 28 C 4.005417 5.667480 5.176741 6.239324 5.289213 29 H 4.886081 6.621797 6.073876 7.166460 6.040149 30 H 4.282121 5.801328 5.652710 6.653488 5.956771 31 C 2.738422 4.509143 4.131611 5.230979 4.206131 32 C 3.114172 4.861970 4.095647 5.207093 3.779261 33 C 1.557257 3.167512 3.372381 4.357520 3.814704 34 C 2.964608 4.529590 4.058527 5.081204 3.667122 35 H 4.025534 5.714224 4.617482 5.702484 4.128584 36 C 2.194234 3.728625 4.273647 5.238354 4.542472 37 H 2.252603 3.441351 3.907212 4.766955 4.545053 38 C 2.484296 3.921745 4.166093 5.112241 4.105374 39 H 3.730354 5.089410 4.427547 5.355442 3.803310 40 H 3.061639 4.349011 5.214548 6.117408 5.568316 16 17 18 19 20 16 C 0.000000 17 H 1.121476 0.000000 18 H 1.121834 1.800046 0.000000 19 C 1.518084 2.163473 2.175364 0.000000 20 H 2.160176 3.042311 2.740455 1.124709 0.000000 21 H 2.174450 2.347859 3.061124 1.121814 1.804406 22 C 2.532501 3.039428 2.581458 1.518927 2.153761 23 H 2.895098 2.998164 2.916907 2.182676 3.093870 24 H 2.663970 3.340507 2.247562 2.152616 2.567363 25 C 3.859739 4.423166 3.999026 2.511223 2.624949 26 H 4.082471 4.555659 4.502248 2.579620 2.590314 27 H 4.701688 5.123371 4.727502 3.449615 3.721725 28 C 4.427613 5.254323 4.414314 3.227464 2.836961 29 H 5.415996 6.216485 5.497865 4.108440 3.612494 30 H 4.823158 5.656499 4.543932 3.852449 3.597969 31 C 3.774232 4.769914 3.856017 2.793052 1.987034 32 C 4.087103 5.007936 4.521950 3.034472 1.976777 33 C 3.148582 4.245164 2.907471 2.818391 2.219696 34 C 4.546617 5.516115 4.985817 3.886051 2.765396 35 H 4.479320 5.239651 5.062384 3.214593 2.345681 36 C 4.430592 5.549280 4.268911 4.069480 3.205300 37 H 3.397453 4.405261 2.818097 3.216397 2.947878 38 C 4.737432 5.811877 4.891915 4.379407 3.328539 39 H 5.108204 5.975377 5.696768 4.496832 3.426435 40 H 5.320601 6.433919 4.997728 5.002135 4.208801 21 22 23 24 25 21 H 0.000000 22 C 2.172949 0.000000 23 H 2.474511 1.121620 0.000000 24 H 3.086717 1.122375 1.806755 0.000000 25 C 2.861706 1.519634 2.184561 2.155815 0.000000 26 H 2.519920 2.164466 2.712578 3.053744 1.122180 27 H 3.691717 2.188627 2.382768 2.700002 1.122522 28 C 3.843595 2.504982 3.438645 2.557895 1.520254 29 H 4.537426 3.474679 4.321018 3.660351 2.178886 30 H 4.616197 2.859984 3.673506 2.506500 2.168385 31 C 3.554145 2.764829 3.878267 2.711319 2.430466 32 C 3.437544 3.553127 4.604065 3.837018 3.150397 33 C 3.856029 2.928791 3.974889 2.403005 3.313529 34 C 4.320583 4.677714 5.737245 4.804599 4.515457 35 H 3.279614 3.705135 4.627250 4.254828 3.058267 36 C 4.991266 4.275427 5.364144 3.807649 4.318286 37 H 4.315025 2.890002 3.793339 2.009918 3.402229 38 C 5.081115 5.013349 6.108114 4.817521 5.019670 39 H 4.723518 5.464070 6.464066 5.711270 5.300251 40 H 5.964480 4.994864 6.050355 4.375383 4.950349 26 27 28 29 30 26 H 0.000000 27 H 1.812191 0.000000 28 C 2.152359 2.175193 0.000000 29 H 2.422485 2.573876 1.124715 0.000000 30 H 3.080965 2.444102 1.124021 1.817735 0.000000 31 C 2.762498 3.408958 1.486561 2.166052 2.154538 32 C 2.922084 4.200558 2.556708 2.781146 3.488496 33 C 3.872235 4.234820 2.628688 3.543297 2.762698 34 C 4.316303 5.585996 3.814545 4.034537 4.582152 35 H 2.468328 4.025309 2.797610 2.767484 3.880800 36 C 4.739700 5.227476 3.228929 3.796221 3.360647 37 H 4.211508 4.112645 2.786493 3.798848 2.504449 38 C 5.114804 6.049819 4.081669 4.449780 4.540383 39 H 4.918475 6.371958 4.737649 4.851841 5.582942 40 H 5.490398 5.726452 3.693504 4.160632 3.544377 31 32 33 34 35 31 C 0.000000 32 C 1.477360 0.000000 33 C 1.546640 2.585877 0.000000 34 C 2.476420 1.428569 2.973488 0.000000 35 H 2.229000 1.073497 3.509113 2.195400 0.000000 36 C 1.992236 2.634005 1.470972 2.496205 3.688034 37 H 2.236737 3.528348 1.078578 4.036183 4.363992 38 C 2.652563 2.364004 2.536595 1.404431 3.363218 39 H 3.478825 2.208222 3.986962 1.072336 2.592218 40 H 2.758164 3.546553 2.242405 3.399908 4.557893 36 37 38 39 40 36 C 0.000000 37 H 2.174141 0.000000 38 C 1.544618 3.502132 0.000000 39 H 3.510341 5.061343 2.187487 0.000000 40 H 1.073226 2.530583 2.301595 4.371211 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8306569 0.4807055 0.3592218 Leave Link 202 at Tue Nov 17 13:44:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:44:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 570.198925360 ECS= 6.376380568 EG= 0.742796023 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 577.318101950 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.7579534586 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 Leave Link 301 at Tue Nov 17 13:44:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:44:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:44:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:44:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.196571772413790 DIIS: error= 5.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.196571772413790 IErMin= 1 ErrMin= 5.57D-03 ErrMax= 5.57D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.59D-04 MaxDP=1.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.191214722357699 Delta-E= -0.005357050056 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.191214722357699 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.545D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D+00 0.153D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.14D-04 MaxDP=8.36D-03 DE=-5.36D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.189887062545836 Delta-E= -0.001327659812 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.189887062545836 IErMin= 3 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.181D+00-0.653D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D+00-0.651D+00 0.147D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=2.48D-03 DE=-1.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.189795320131111 Delta-E= -0.000091742415 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.189795320131111 IErMin= 4 ErrMin= 9.43D-05 ErrMax= 9.43D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.130D+00-0.506D+00 0.140D+01 Coeff: -0.291D-01 0.130D+00-0.506D+00 0.140D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.47D-05 MaxDP=9.56D-04 DE=-9.17D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.189784507363697 Delta-E= -0.000010812767 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.189784507363697 IErMin= 5 ErrMin= 5.98D-05 ErrMax= 5.98D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.410D-01-0.454D-02-0.641D+00 0.162D+01 Coeff: -0.137D-01 0.410D-01-0.454D-02-0.641D+00 0.162D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=6.70D-04 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.189781537174554 Delta-E= -0.000002970189 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.189781537174554 IErMin= 6 ErrMin= 2.82D-05 ErrMax= 2.82D-05 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.349D-01 0.584D-01 0.138D+00-0.771D+00 0.160D+01 Coeff: 0.101D-01-0.349D-01 0.584D-01 0.138D+00-0.771D+00 0.160D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.72D-04 DE=-2.97D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.189781000134644 Delta-E= -0.000000537040 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.189781000134644 IErMin= 7 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 3.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.407D-02-0.957D-02 0.188D-01 0.178D-01-0.492D+00 Coeff-Com: 0.146D+01 Coeff: -0.113D-02 0.407D-02-0.957D-02 0.188D-01 0.178D-01-0.492D+00 Coeff: 0.146D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=1.37D-04 DE=-5.37D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.189780890683892 Delta-E= -0.000000109451 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.189780890683892 IErMin= 8 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.108D-02-0.375D-02 0.848D-02-0.365D-03 0.119D-01 Coeff-Com: -0.376D+00 0.136D+01 Coeff: -0.274D-03 0.108D-02-0.375D-02 0.848D-02-0.365D-03 0.119D-01 Coeff: -0.376D+00 0.136D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=6.15D-05 DE=-1.09D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.189780866641286 Delta-E= -0.000000024043 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.189780866641286 IErMin= 9 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.129D-02-0.313D-02 0.416D-02-0.290D-02 0.186D-01 Coeff-Com: 0.166D-01-0.545D+00 0.151D+01 Coeff: -0.356D-03 0.129D-02-0.313D-02 0.416D-02-0.290D-02 0.186D-01 Coeff: 0.166D-01-0.545D+00 0.151D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=3.88D-05 DE=-2.40D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.189780855566710 Delta-E= -0.000000011075 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.189780855566710 IErMin=10 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03 0.125D-02-0.315D-02 0.473D-02-0.348D-02 0.566D-02 Coeff-Com: 0.893D-02 0.140D-01-0.978D+00 0.195D+01 Coeff: -0.345D-03 0.125D-02-0.315D-02 0.473D-02-0.348D-02 0.566D-02 Coeff: 0.893D-02 0.140D-01-0.978D+00 0.195D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=4.72D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.189780847136717 Delta-E= -0.000000008430 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.189780847136717 IErMin=11 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.135D-02-0.356D-02 0.711D-02-0.732D-02 0.494D-02 Coeff-Com: 0.136D-01-0.264D-01-0.736D-01-0.414D+00 0.150D+01 Coeff: -0.368D-03 0.135D-02-0.356D-02 0.711D-02-0.732D-02 0.494D-02 Coeff: 0.136D-01-0.264D-01-0.736D-01-0.414D+00 0.150D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.35D-05 DE=-8.43D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.189780843602989 Delta-E= -0.000000003534 Rises=F Damp=F DIIS: error= 7.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.189780843602989 IErMin=12 ErrMin= 7.64D-07 ErrMax= 7.64D-07 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.502D-03-0.132D-02 0.308D-02-0.412D-02 0.213D-02 Coeff-Com: 0.637D-02 0.217D-01-0.126D+00 0.121D-01-0.358D+00 0.144D+01 Coeff: -0.136D-03 0.502D-03-0.132D-02 0.308D-02-0.412D-02 0.213D-02 Coeff: 0.637D-02 0.217D-01-0.126D+00 0.121D-01-0.358D+00 0.144D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.39D-05 DE=-3.53D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.189780842266146 Delta-E= -0.000000001337 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.189780842266146 IErMin=13 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-04 0.293D-03-0.805D-03 0.169D-02-0.157D-02-0.660D-03 Coeff-Com: 0.940D-03 0.645D-02-0.116D-01 0.644D-01-0.285D+00-0.145D-01 Coeff-Com: 0.124D+01 Coeff: -0.793D-04 0.293D-03-0.805D-03 0.169D-02-0.157D-02-0.660D-03 Coeff: 0.940D-03 0.645D-02-0.116D-01 0.644D-01-0.285D+00-0.145D-01 Coeff: 0.124D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=1.13D-05 DE=-1.34D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.189780841972038 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.189780841972038 IErMin=14 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 2.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-04 0.112D-03-0.247D-03 0.291D-03-0.116D-03-0.481D-03 Coeff-Com: 0.102D-02-0.289D-02 0.200D-02 0.141D-01 0.262D-01-0.194D+00 Coeff-Com: -0.111D+00 0.126D+01 Coeff: -0.321D-04 0.112D-03-0.247D-03 0.291D-03-0.116D-03-0.481D-03 Coeff: 0.102D-02-0.289D-02 0.200D-02 0.141D-01 0.262D-01-0.194D+00 Coeff: -0.111D+00 0.126D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=4.86D-06 DE=-2.94D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.189780841920310 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.189780841920310 IErMin=15 ErrMin= 5.70D-08 ErrMax= 5.70D-08 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 4.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-05 0.323D-04-0.110D-03 0.328D-03-0.501D-03 0.641D-03 Coeff-Com: -0.134D-02-0.918D-05-0.147D-02 0.206D-01-0.282D-01 0.255D-01 Coeff-Com: -0.822D-01-0.133D+00 0.120D+01 Coeff: -0.785D-05 0.323D-04-0.110D-03 0.328D-03-0.501D-03 0.641D-03 Coeff: -0.134D-02-0.918D-05-0.147D-02 0.206D-01-0.282D-01 0.255D-01 Coeff: -0.822D-01-0.133D+00 0.120D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=1.05D-06 DE=-5.17D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.189780841914285 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.189780841914285 IErMin=16 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 7.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-05 0.191D-04-0.414D-04 0.423D-04 0.511D-04-0.216D-03 Coeff-Com: 0.420D-03-0.867D-03 0.131D-02-0.216D-02 0.758D-02-0.589D-02 Coeff-Com: 0.155D-01-0.299D-01-0.323D+00 0.134D+01 Coeff: -0.560D-05 0.191D-04-0.414D-04 0.423D-04 0.511D-04-0.216D-03 Coeff: 0.420D-03-0.867D-03 0.131D-02-0.216D-02 0.758D-02-0.589D-02 Coeff: 0.155D-01-0.299D-01-0.323D+00 0.134D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.74D-07 DE=-6.03D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.189780841914740 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.189780841914285 IErMin=17 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 1.81D-14 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-06 0.253D-05-0.110D-04 0.453D-04-0.904D-04 0.114D-03 Coeff-Com: -0.134D-03 0.172D-03-0.422D-03 0.140D-02-0.360D-02 0.315D-02 Coeff-Com: -0.632D-02 0.503D-02 0.122D+00-0.806D+00 0.169D+01 Coeff: -0.523D-06 0.253D-05-0.110D-04 0.453D-04-0.904D-04 0.114D-03 Coeff: -0.134D-03 0.172D-03-0.422D-03 0.140D-02-0.360D-02 0.315D-02 Coeff: -0.632D-02 0.503D-02 0.122D+00-0.806D+00 0.169D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.24D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.189780841911784 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.33D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.189780841911784 IErMin=18 ErrMin= 5.33D-09 ErrMax= 5.33D-09 EMaxC= 1.00D-01 BMatC= 1.78D-15 BMatP= 1.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.41D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.41D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.49D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.129D-05 0.627D-05-0.140D-04 0.159D-04 0.258D-04 0.128D-03 Coeff-Com: -0.509D-03 0.103D-02-0.132D-02 0.119D-02-0.104D-02-0.342D-01 Coeff-Com: 0.243D+00-0.757D+00 0.155D+01 Coeff: -0.129D-05 0.627D-05-0.140D-04 0.159D-04 0.258D-04 0.128D-03 Coeff: -0.509D-03 0.103D-02-0.132D-02 0.119D-02-0.104D-02-0.342D-01 Coeff: 0.243D+00-0.757D+00 0.155D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=9.36D-08 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=4.50D-09 MaxDP=9.36D-08 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.189780841912 A.U. after 19 cycles Convg = 0.4496D-08 -V/T = 1.0013 KE=-1.437659116674D+02 PE=-1.126654969218D+03 EE= 6.058527082685D+02 Leave Link 502 at Tue Nov 17 13:44:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:44:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:44:04 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.7438989221 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:44:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.189D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:44:05 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:44:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.869109971240 Leave Link 401 at Tue Nov 17 13:44:06 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:44:07 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000635 CU -0.000608 UV -0.000712 TOTAL -230.530102 ITN= 1 MaxIt= 64 E= -230.5281466768 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5305165178 DE=-2.37D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5309087358 DE=-3.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5310293693 DE=-1.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5310475478 DE=-1.82D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5310476233 DE=-7.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5310443177 DE= 3.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5310411455 DE= 3.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5310387559 DE= 2.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5310370919 DE= 1.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5310359710 DE= 1.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5310352253 DE= 7.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5310347310 DE= 4.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5310344029 DE= 3.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5310341845 DE= 2.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5310340384 DE= 1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5310339402 DE= 9.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5310338739 DE= 6.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5310338290 DE= 4.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5310337984 DE= 3.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5310337774 DE= 2.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5310337631 DE= 1.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5310337533 DE= 9.84D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5702529633 ( 1) 0.6443898 ( 9) 0.5648672 ( 22)-0.2216990 ( 14)-0.1597333 ( 20)-0.1531964 ( 4) 0.1195691 ( 2) 0.1156266 ( 64)-0.1144345 ( 11)-0.1071267 ( 6) 0.1030754 ( 5) 0.0967603 ( 47)-0.0946052 ( 13) 0.0766536 ( 23)-0.0760051 ( 31)-0.0644543 ( 38) 0.0641180 ( 7) 0.0626965 ( 78) 0.0599006 ( 101)-0.0594523 ( 21) 0.0587744 ( 152)-0.0580851 ( 131) 0.0484106 ( 28) 0.0448630 ( 68) 0.0436958 ( 53) 0.0433788 ( 73) 0.0427543 ( 69)-0.0423980 ( 67) 0.0413197 ( 48)-0.0397700 ( 58) 0.0364483 ( 36) 0.0360430 ( 37) 0.0359880 ( 45)-0.0344611 ( 19) 0.0336482 ( 108) 0.0327622 ( 106) 0.0322843 ( 125)-0.0317118 ( 26) 0.0307286 ( 52) 0.0307142 ( 109)-0.0302584 ( 3)-0.0296605 ( 96) 0.0287228 ( 29)-0.0256424 ( 49) 0.0250793 ( 66)-0.0244904 ( 30) 0.0240396 ( 77)-0.0239113 ( 166) 0.0238322 ( 168) 0.0231975 ( 41) 0.0230084 ( ( 2) EIGENVALUE -230.5310337465 ( 9) 0.6248813 ( 1)-0.5093891 ( 5)-0.2161049 ( 13)-0.2153496 ( 14) 0.1966089 ( 20)-0.1938891 ( 4)-0.1635204 ( 11) 0.1345433 ( 64)-0.1059279 ( 22)-0.1010971 ( 23)-0.0947017 ( 47) 0.0862103 ( 52)-0.0801689 ( 17)-0.0787516 ( 30)-0.0702738 ( 7) 0.0693647 ( 38) 0.0685425 ( 152)-0.0650748 ( 78) 0.0629647 ( 41)-0.0573745 ( 37)-0.0545058 ( 131) 0.0527321 ( 53) 0.0514451 ( 68) 0.0512014 ( 32)-0.0495501 ( 6) 0.0471247 ( 101) 0.0456249 ( 31)-0.0431534 ( 69) 0.0424184 ( 28)-0.0396098 ( 106) 0.0395270 ( 67)-0.0389190 ( 88) 0.0385955 ( 57)-0.0377686 ( 65) 0.0370933 ( 59) 0.0370773 ( 58)-0.0368972 ( 21) 0.0366928 ( 125) 0.0334790 ( 96) 0.0313387 ( 160) 0.0298874 ( 123)-0.0298218 ( 73)-0.0291518 ( 49)-0.0273282 ( 109)-0.0270319 ( 80) 0.0265795 ( 128)-0.0241879 ( 92)-0.0238499 ( 24)-0.0230900 ( 122)-0.0230724 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190982D+01 2 0.119820D-01 0.129196D+01 3 -0.580238D-02 -0.203860D+00 0.171871D+01 4 0.550834D-01 0.296966D-01 -0.312167D+00 0.247801D+00 5 0.313984D-01 0.894043D+00 0.963501D-01 -0.196576D+00 0.735146D+00 6 0.152196D-02 0.940817D-01 -0.195045D-02 -0.465001D-02 0.193972D-01 6 6 0.965549D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191985D+01 2 -0.119819D-01 0.143235D+01 3 0.580238D-02 0.203860D+00 0.178856D+01 4 -0.550835D-01 -0.296967D-01 0.312167D+00 0.172226D+00 5 -0.313984D-01 -0.894043D+00 -0.963501D-01 0.196576D+00 0.597437D+00 6 -0.152196D-02 -0.940816D-01 0.195041D-02 0.464997D-02 -0.193971D-01 6 6 0.895838D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191483D+01 2 0.101045D-07 0.136216D+01 3 0.313382D-08 -0.100707D-06 0.175363D+01 4 -0.476531D-07 -0.584037D-07 -0.713039D-07 0.210014D+00 5 0.603565D-08 -0.910743D-07 -0.135280D-07 0.856279D-07 0.666292D+00 6 -0.919548D-09 0.375128D-07 -0.201384D-07 -0.201536D-07 0.295461D-07 6 6 0.930693D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:49:32 2009, MaxMem= 104857600 cpu: 324.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:49:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:49:33 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0392192 Derivative Coupling -0.0025925338 -0.0003896753 0.0046787671 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0105602899 -0.0000704650 -0.0078827687 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0455394893 -0.0415918193 -0.0147745719 0.0125649387 0.0242025199 0.0186612748 -0.0272071152 -0.0146887474 0.0433057044 -0.0103019053 0.0106903672 -0.0095468336 -0.0029311920 -0.0014251159 0.0063094222 -0.0259881138 0.0204164717 -0.0399293770 -0.0006183974 0.0008647832 0.0002823666 0.0075143862 -0.0046695436 0.0074013579 -0.0002186196 0.0000643378 -0.0003761527 -0.0063212271 0.0065968866 -0.0081291891 Unscaled Gradient Difference 0.0079402294 0.0085199769 -0.0110036540 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0065014367 0.0076690207 -0.0026395496 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0161893767 -0.1144865648 -0.0011073246 0.0545338028 0.0600612860 0.0466560709 -0.0841739921 0.0396580233 -0.0475061297 -0.0756592400 0.0238048686 -0.0177638213 -0.0055185395 -0.0049344113 0.0083988465 0.1062782362 0.0569989661 0.0387494043 -0.0072267325 0.0014465333 0.0020968549 0.0308081899 -0.0744404714 -0.0212436393 -0.0008347502 0.0012479327 -0.0019443657 -0.0034563905 -0.0055451601 0.0073073077 Gradient of iOther State 0.0031260467 -0.0024607034 -0.0039631224 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013223535 -0.0059375008 0.0023893064 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0135029574 0.0603371526 0.0669403985 -0.0102727133 -0.0401563133 -0.0285083919 0.0510632948 0.0264639911 -0.0627563531 0.0221413416 -0.0422023265 -0.0040344814 0.0034672214 0.0023156435 -0.0097590701 -0.0303511668 -0.0062472933 0.0390740093 0.0003168079 -0.0025521367 0.0039015989 -0.0370706444 0.0143042409 -0.0111527408 0.0000518086 -0.0004229989 0.0022935784 0.0097086076 -0.0034417552 0.0055752681 Gradient of iVec State. 0.0110662761 0.0060592735 -0.0149667765 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0051790832 0.0017315199 -0.0002502432 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0296923341 -0.0541494122 0.0658330740 0.0442610894 0.0199049727 0.0181476789 -0.0331106973 0.0661220144 -0.1102624829 -0.0535178984 -0.0183974579 -0.0217983027 -0.0020513181 -0.0026187678 -0.0013602236 0.0759270694 0.0507516728 0.0778234137 -0.0069099247 -0.0011056033 0.0059984538 -0.0062624546 -0.0601362305 -0.0323963801 -0.0007829416 0.0008249338 0.0003492128 0.0062522171 -0.0089869153 0.0128825758 The angle between DerCp and UGrDif has cos= 0.188 and it is: 1.382 rad or : 79.17 degrees. The length**2 of DerCp is:0.0115 and GrDif is:0.0633 But the length of DerCp is:0.1071 and GrDif is:0.2516 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1071) and UGrDif(L=0.2516) is 79.17 degs Angle of Force (L=0.2281) and UGrDif(L=0.2516) is 38.02 degs Angle of Force (L=0.2281) and DerCp (L=0.1071) is 107.58 degs Projected Gradient of iVec State. 0.0021883497 -0.0010910270 -0.0015850507 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0104701352 -0.0044262454 -0.0059839489 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0283880009 -0.0045765206 0.0520382553 0.0134506214 -0.0037350639 -0.0003545630 0.0066862503 0.0200523055 -0.0295410046 -0.0036901466 -0.0266766378 -0.0171788584 -0.0005818259 -0.0001171584 -0.0017609505 -0.0342490593 0.0257823181 0.0074064575 -0.0017874194 -0.0013949962 0.0046143809 -0.0232552984 -0.0056819985 -0.0081819778 -0.0003374336 -0.0001017943 0.0015190909 0.0027178256 0.0019668186 -0.0009918308 Projected Ivec Gradient: RMS= 0.00857 MAX= 0.05204 Leave Link 1003 at Tue Nov 17 13:50:54 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.110262483 RMS 0.020824032 Leave Link 716 at Tue Nov 17 13:50:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:50:54 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.258467826 ECS= 2.060220062 EG= 0.234554246 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.553242134 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.8376639688 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 Leave Link 301 at Tue Nov 17 13:50:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.245003482852852 DIIS: error= 4.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.245003482852852 IErMin= 1 ErrMin= 4.12D-03 ErrMax= 4.12D-03 EMaxC= 1.00D-01 BMatC= 6.11D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.85D-03 MaxDP=1.08D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.242284976983257 Delta-E= -0.002718505870 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.242284976983257 IErMin= 2 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: -0.680D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.667D+00 0.167D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=8.66D-03 DE=-2.72D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.241455908714670 Delta-E= -0.000829068269 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.241455908714670 IErMin= 3 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.253D+00-0.755D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.252D+00-0.753D+00 0.150D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=1.90D-03 DE=-8.29D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.241407662739022 Delta-E= -0.000048245976 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.241407662739022 IErMin= 4 ErrMin= 8.78D-05 ErrMax= 8.78D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 5.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-01 0.306D+00-0.789D+00 0.158D+01 Coeff: -0.966D-01 0.306D+00-0.789D+00 0.158D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=7.71D-04 DE=-4.82D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.241400839507804 Delta-E= -0.000006823231 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.241400839507804 IErMin= 5 ErrMin= 5.32D-05 ErrMax= 5.32D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.182D-01 0.148D+00-0.860D+00 0.173D+01 Coeff: 0.242D-02-0.182D-01 0.148D+00-0.860D+00 0.173D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=6.39D-04 DE=-6.82D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.241398491069518 Delta-E= -0.000002348438 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.241398491069518 IErMin= 6 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.223D-01-0.137D+00 0.814D+00-0.200D+01 0.231D+01 Coeff: -0.502D-02 0.223D-01-0.137D+00 0.814D+00-0.200D+01 0.231D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.57D-05 MaxDP=4.97D-04 DE=-2.35D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.241397601535013 Delta-E= -0.000000889535 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.241397601535013 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 9.15D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-02 0.162D-01 0.206D-01-0.423D+00 0.132D+01-0.205D+01 Coeff-Com: 0.212D+01 Coeff: -0.687D-02 0.162D-01 0.206D-01-0.423D+00 0.132D+01-0.205D+01 Coeff: 0.212D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=3.03D-04 DE=-8.90D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.241397324806655 Delta-E= -0.000000276728 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.241397324806655 IErMin= 8 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 9.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.282D-02-0.217D-01 0.229D+00-0.694D+00 0.116D+01 Coeff-Com: -0.188D+01 0.221D+01 Coeff: 0.162D-02-0.282D-02-0.217D-01 0.229D+00-0.694D+00 0.116D+01 Coeff: -0.188D+01 0.221D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=2.38D-04 DE=-2.77D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.241397230272511 Delta-E= -0.000000094534 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.241397230272511 IErMin= 9 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.320D-02-0.113D-03-0.487D-01 0.170D+00-0.276D+00 Coeff-Com: 0.488D+00-0.988D+00 0.165D+01 Coeff: -0.122D-02 0.320D-02-0.113D-03-0.487D-01 0.170D+00-0.276D+00 Coeff: 0.488D+00-0.988D+00 0.165D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=9.24D-05 DE=-9.45D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.241397219092647 Delta-E= -0.000000011180 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.241397219092647 IErMin=10 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04 0.522D-04-0.201D-02 0.175D-01-0.507D-01 0.721D-01 Coeff-Com: -0.112D+00 0.258D+00-0.684D+00 0.150D+01 Coeff: 0.140D-04 0.522D-04-0.201D-02 0.175D-01-0.507D-01 0.721D-01 Coeff: -0.112D+00 0.258D+00-0.684D+00 0.150D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=2.02D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.241397218438010 Delta-E= -0.000000000655 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.241397218438010 IErMin=11 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.406D-03-0.336D-03-0.395D-02 0.157D-01-0.268D-01 Coeff-Com: 0.499D-01-0.110D+00 0.273D+00-0.767D+00 0.157D+01 Coeff: -0.143D-03 0.406D-03-0.336D-03-0.395D-02 0.157D-01-0.268D-01 Coeff: 0.499D-01-0.110D+00 0.273D+00-0.767D+00 0.157D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=4.02D-06 DE=-6.55D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.241397218384066 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 9.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.241397218384066 IErMin=12 ErrMin= 9.30D-08 ErrMax= 9.30D-08 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 5.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-04-0.607D-04-0.201D-03 0.299D-02-0.955D-02 0.149D-01 Coeff-Com: -0.256D-01 0.578D-01-0.141D+00 0.384D+00-0.976D+00 0.169D+01 Coeff: 0.255D-04-0.607D-04-0.201D-03 0.299D-02-0.955D-02 0.149D-01 Coeff: -0.256D-01 0.578D-01-0.141D+00 0.384D+00-0.976D+00 0.169D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.18D-06 DE=-5.39D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.241397218378296 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.241397218378296 IErMin=13 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 4.21D-14 BMatP= 5.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.832D-04-0.181D-04-0.128D-02 0.460D-02-0.753D-02 Coeff-Com: 0.134D-01-0.311D-01 0.763D-01-0.208D+00 0.554D+00-0.117D+01 Coeff-Com: 0.177D+01 Coeff: -0.302D-04 0.832D-04-0.181D-04-0.128D-02 0.460D-02-0.753D-02 Coeff: 0.134D-01-0.311D-01 0.763D-01-0.208D+00 0.554D+00-0.117D+01 Coeff: 0.177D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=3.94D-07 DE=-5.77D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.241397218377927 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.53D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.241397218377927 IErMin=14 ErrMin= 5.53D-09 ErrMax= 5.53D-09 EMaxC= 1.00D-01 BMatC= 2.72D-15 BMatP= 4.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.341D-04-0.892D-05 0.679D-03-0.234D-02 0.381D-02 Coeff-Com: -0.659D-02 0.150D-01-0.365D-01 0.100D+00-0.270D+00 0.588D+00 Coeff-Com: -0.106D+01 0.167D+01 Coeff: 0.127D-04-0.341D-04-0.892D-05 0.679D-03-0.234D-02 0.381D-02 Coeff: -0.659D-02 0.150D-01-0.365D-01 0.100D+00-0.270D+00 0.588D+00 Coeff: -0.106D+01 0.167D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=9.05D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.241397218377799 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.97D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.241397218377799 IErMin=15 ErrMin= 1.97D-09 ErrMax= 1.97D-09 EMaxC= 1.00D-01 BMatC= 1.65D-16 BMatP= 2.72D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-05 0.886D-05-0.950D-06-0.145D-03 0.511D-03-0.849D-03 Coeff-Com: 0.145D-02-0.327D-02 0.799D-02-0.220D-01 0.604D-01-0.134D+00 Coeff-Com: 0.269D+00-0.627D+00 0.145D+01 Coeff: -0.327D-05 0.886D-05-0.950D-06-0.145D-03 0.511D-03-0.849D-03 Coeff: 0.145D-02-0.327D-02 0.799D-02-0.220D-01 0.604D-01-0.134D+00 Coeff: 0.269D+00-0.627D+00 0.145D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.37D-09 MaxDP=1.72D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.37D-09 MaxDP=1.72D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.241397218378 A.U. after 16 cycles Convg = 0.2372D-08 -V/T = 1.0049 KE=-4.930663608576D+01 PE=-1.677067166912D+02 EE= 9.841708602658D+01 Leave Link 502 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.241397218378 ONIOM: gridpoint 2 method: high system: model energy: -230.531033746507 ONIOM: gridpoint 3 method: low system: real energy: 0.189780841912 ONIOM: extrapolated energy = -230.582650122973 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1084) and UGrDif(L=0.2503) is 79.68 degs Angle of Force (L=0.2279) and UGrDif(L=0.2503) is 38.02 degs Angle of Force (L=0.2279) and DerCp (L=0.1084) is 108.12 degs Conical Intersection: SCoef= 0.31342490 EDif= -0.03921922 (' Scaled Projected Gradient of iVec State. ') 0.0034083493 0.0011485509 -0.0036841090 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0060181403 -0.0014616002 -0.0048683050 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0251013961 -0.0405985894 0.0499968198 0.0304235121 0.0148438724 0.0140792361 -0.0194255688 0.0326581002 -0.0449249799 -0.0273166805 -0.0193251155 -0.0226474491 -0.0022810898 -0.0016497470 0.0008048293 -0.0006147276 0.0434421250 0.0200055325 -0.0040481839 -0.0009506447 0.0052692122 -0.0123712058 -0.0285501353 -0.0163346240 -0.0005969481 0.0002890691 0.0009131416 0.0017030067 0.0001541145 0.0013906954 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003408349 -0.001148551 0.003684109 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.006018140 0.001461600 0.004868305 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.025101396 0.040598589 -0.049996820 32 6 -0.030423512 -0.014843872 -0.014079236 33 6 0.019425569 -0.032658100 0.044924980 34 6 0.027316680 0.019325116 0.022647449 35 1 0.002281090 0.001649747 -0.000804829 36 6 0.000614728 -0.043442125 -0.020005532 37 1 0.004048184 0.000950645 -0.005269212 38 6 0.012371206 0.028550135 0.016334624 39 1 0.000596948 -0.000289069 -0.000913142 40 1 -0.001703007 -0.000154114 -0.001390695 ------------------------------------------------------------------- Cartesian Forces: Max 0.049996820 RMS 0.011138525 Leave Link 716 at Tue Nov 17 13:50:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058605434 RMS 0.005693994 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00512 0.00526 0.00541 0.00548 0.00676 Eigenvalues --- 0.00860 0.01063 0.01105 0.01200 0.01687 Eigenvalues --- 0.01872 0.01968 0.02109 0.02194 0.02263 Eigenvalues --- 0.02837 0.03250 0.03491 0.03654 0.03694 Eigenvalues --- 0.03745 0.03905 0.04349 0.04405 0.04702 Eigenvalues --- 0.04799 0.04884 0.04930 0.04968 0.04975 Eigenvalues --- 0.05009 0.05116 0.05472 0.06155 0.06328 Eigenvalues --- 0.06468 0.07037 0.07398 0.08083 0.08143 Eigenvalues --- 0.08216 0.08363 0.08367 0.08374 0.08383 Eigenvalues --- 0.08473 0.08537 0.08841 0.09068 0.09288 Eigenvalues --- 0.12112 0.12188 0.12231 0.12255 0.12277 Eigenvalues --- 0.12320 0.12510 0.13351 0.14242 0.15249 Eigenvalues --- 0.15913 0.16005 0.16288 0.16662 0.19889 Eigenvalues --- 0.20380 0.21878 0.21910 0.21920 0.21931 Eigenvalues --- 0.22381 0.23305 0.23935 0.29578 0.29897 Eigenvalues --- 0.29981 0.30349 0.30400 0.30575 0.30633 Eigenvalues --- 0.30669 0.30764 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33368 0.34722 0.35303 Eigenvalues --- 0.36482 0.36491 0.36515 0.36593 0.40232 Eigenvalues --- 0.43084 0.48264 0.61991 2.255441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.01 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04142587 RMS(Int)= 0.00061920 Iteration 2 RMS(Cart)= 0.00114564 RMS(Int)= 0.00017398 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00017398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12398 -0.00001 0.00000 -0.00002 -0.00002 2.12396 R2 2.12546 -0.00001 0.00000 0.00000 0.00000 2.12546 R3 2.87683 0.00047 0.00000 -0.00035 -0.00031 2.87652 R4 2.80108 0.00148 0.00000 0.00112 0.00129 2.80236 R5 2.12066 0.00000 0.00000 0.00001 0.00001 2.12066 R6 2.12124 0.00001 0.00000 0.00001 0.00001 2.12125 R7 2.87707 0.00010 0.00000 0.00168 0.00158 2.87865 R8 2.12104 0.00001 0.00000 0.00001 0.00001 2.12105 R9 2.11955 0.00001 0.00000 0.00001 0.00001 2.11956 R10 2.87176 -0.00054 0.00000 0.00140 0.00129 2.87305 R11 2.12531 -0.00001 0.00000 -0.00002 -0.00002 2.12530 R12 2.11986 -0.00001 0.00000 -0.00001 -0.00001 2.11985 R13 2.87351 -0.00011 0.00000 0.00166 0.00155 2.87506 R14 2.11925 -0.00001 0.00000 -0.00001 -0.00001 2.11924 R15 2.12013 0.00002 0.00000 0.00004 0.00004 2.12017 R16 2.87971 -0.00073 0.00000 0.00184 0.00170 2.88141 R17 2.11928 0.00001 0.00000 0.00001 0.00001 2.11929 R18 2.11996 -0.00002 0.00000 -0.00004 -0.00004 2.11992 R19 2.86876 -0.00059 0.00000 0.00071 0.00061 2.86937 R20 2.12539 0.00001 0.00000 0.00002 0.00002 2.12541 R21 2.11992 0.00001 0.00000 0.00001 0.00001 2.11993 R22 2.87036 -0.00073 0.00000 0.00116 0.00106 2.87142 R23 2.11955 -0.00001 0.00000 -0.00001 -0.00001 2.11954 R24 2.12098 0.00000 0.00000 -0.00001 -0.00001 2.12097 R25 2.87169 -0.00063 0.00000 0.00044 0.00038 2.87207 R26 2.12061 -0.00001 0.00000 -0.00001 -0.00001 2.12060 R27 2.12126 0.00000 0.00000 0.00001 0.00001 2.12127 R28 2.87286 0.00008 0.00000 -0.00064 -0.00053 2.87234 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12409 0.00002 0.00000 0.00003 0.00003 2.12413 R31 2.80919 0.00059 0.00000 0.00152 0.00166 2.81086 R32 2.79181 -0.00054 0.00000 0.01134 0.01143 2.80323 R33 2.92273 -0.05861 0.00000 -0.01833 -0.01818 2.90455 R34 2.69960 -0.03957 0.00000 -0.02457 -0.02452 2.67508 R35 2.02862 0.00029 0.00000 0.00005 0.00005 2.02867 R36 2.77973 -0.00333 0.00000 -0.00617 -0.00613 2.77360 R37 2.03822 0.00017 0.00000 -0.00134 -0.00134 2.03688 R38 2.65399 -0.00841 0.00000 0.00779 0.00775 2.66174 R39 2.02642 0.00058 0.00000 0.00048 0.00048 2.02690 R40 2.91890 -0.03999 0.00000 -0.01233 -0.01235 2.90655 R41 2.02810 0.00008 0.00000 -0.00028 -0.00028 2.02782 A1 1.87615 0.00008 0.00000 0.00256 0.00256 1.87872 A2 1.89229 -0.00080 0.00000 -0.00148 -0.00159 1.89070 A3 1.91859 -0.00012 0.00000 0.00063 0.00060 1.91919 A4 1.92180 0.00048 0.00000 0.00802 0.00804 1.92983 A5 1.93942 -0.00015 0.00000 0.00618 0.00610 1.94553 A6 1.91468 0.00049 0.00000 -0.01565 -0.01554 1.89914 A7 1.90183 0.00070 0.00000 -0.00120 -0.00122 1.90061 A8 1.89157 0.00036 0.00000 0.00446 0.00456 1.89613 A9 1.96596 -0.00169 0.00000 -0.00666 -0.00683 1.95913 A10 1.87383 -0.00026 0.00000 0.00097 0.00095 1.87477 A11 1.90979 0.00046 0.00000 -0.00069 -0.00059 1.90920 A12 1.91849 0.00048 0.00000 0.00347 0.00346 1.92195 A13 1.90623 -0.00033 0.00000 -0.00188 -0.00196 1.90427 A14 1.91047 0.00075 0.00000 0.00029 0.00029 1.91077 A15 1.96228 -0.00067 0.00000 0.00298 0.00310 1.96538 A16 1.87053 -0.00011 0.00000 0.00018 0.00020 1.87073 A17 1.90795 0.00038 0.00000 -0.00279 -0.00286 1.90509 A18 1.90412 0.00000 0.00000 0.00109 0.00109 1.90521 A19 1.90246 -0.00030 0.00000 0.00107 0.00110 1.90356 A20 1.90066 -0.00029 0.00000 -0.00079 -0.00063 1.90003 A21 1.97878 0.00101 0.00000 0.00031 0.00000 1.97878 A22 1.86304 0.00016 0.00000 -0.00071 -0.00075 1.86228 A23 1.91098 -0.00081 0.00000 0.00053 0.00058 1.91156 A24 1.90436 0.00019 0.00000 -0.00048 -0.00035 1.90402 A25 1.89882 0.00147 0.00000 -0.00238 -0.00227 1.89655 A26 1.92668 0.00060 0.00000 0.00026 0.00020 1.92688 A27 1.96301 -0.00343 0.00000 0.00488 0.00479 1.96780 A28 1.86365 -0.00053 0.00000 -0.00078 -0.00079 1.86286 A29 1.89474 0.00100 0.00000 -0.00266 -0.00256 1.89218 A30 1.91392 0.00106 0.00000 0.00031 0.00026 1.91417 A31 1.90644 0.00106 0.00000 -0.00106 -0.00092 1.90552 A32 1.90358 0.00017 0.00000 0.00050 0.00075 1.90432 A33 1.96188 -0.00199 0.00000 0.00223 0.00158 1.96347 A34 1.86263 -0.00030 0.00000 -0.00104 -0.00114 1.86150 A35 1.90545 0.00100 0.00000 -0.00115 -0.00088 1.90457 A36 1.92117 0.00015 0.00000 0.00034 0.00045 1.92162 A37 1.89779 -0.00012 0.00000 -0.00201 -0.00217 1.89561 A38 1.91994 0.00075 0.00000 0.00143 0.00144 1.92139 A39 1.97220 -0.00106 0.00000 0.00147 0.00172 1.97392 A40 1.86529 -0.00016 0.00000 -0.00019 -0.00015 1.86514 A41 1.88827 -0.00016 0.00000 -0.00093 -0.00095 1.88732 A42 1.91691 0.00076 0.00000 0.00007 -0.00006 1.91685 A43 1.93036 0.00053 0.00000 0.00466 0.00463 1.93499 A44 1.88905 -0.00024 0.00000 -0.00324 -0.00307 1.88598 A45 1.94555 -0.00049 0.00000 -0.00345 -0.00373 1.94182 A46 1.87186 -0.00006 0.00000 0.00043 0.00040 1.87226 A47 1.93209 0.00055 0.00000 0.00408 0.00427 1.93636 A48 1.89249 -0.00030 0.00000 -0.00268 -0.00272 1.88977 A49 1.90426 0.00094 0.00000 -0.00333 -0.00343 1.90082 A50 1.93673 0.00036 0.00000 0.00698 0.00707 1.94379 A51 1.93700 -0.00219 0.00000 -0.00788 -0.00794 1.92906 A52 1.87919 -0.00034 0.00000 0.00115 0.00116 1.88035 A53 1.88737 0.00021 0.00000 -0.00391 -0.00383 1.88354 A54 1.91765 0.00106 0.00000 0.00689 0.00680 1.92446 A55 1.92042 0.00036 0.00000 0.00307 0.00297 1.92339 A56 1.90694 0.00006 0.00000 0.00333 0.00311 1.91005 A57 1.88249 -0.00069 0.00000 -0.01525 -0.01473 1.86777 A58 1.88264 -0.00011 0.00000 0.00289 0.00294 1.88558 A59 1.94328 -0.00012 0.00000 0.00509 0.00498 1.94826 A60 1.92808 0.00050 0.00000 0.00103 0.00080 1.92888 A61 2.08081 -0.00290 0.00000 0.00056 0.00014 2.08094 A62 2.09662 -0.00770 0.00000 0.01260 0.01182 2.10845 A63 2.05124 0.01099 0.00000 0.00623 0.00567 2.05691 A64 2.04016 -0.00489 0.00000 -0.00554 -0.00552 2.03464 A65 2.11178 0.00080 0.00000 -0.00290 -0.00291 2.10887 A66 2.12978 0.00402 0.00000 0.00829 0.00828 2.13806 A67 1.44146 -0.00985 0.00000 -0.00407 -0.00407 1.43739 A68 2.01959 0.00310 0.00000 0.01291 0.01271 2.03230 A69 2.02767 0.00700 0.00000 0.02092 0.02065 2.04831 A70 1.97423 -0.00050 0.00000 0.00357 0.00349 1.97772 A71 2.15333 -0.00013 0.00000 -0.00129 -0.00126 2.15207 A72 2.15561 0.00061 0.00000 -0.00224 -0.00221 2.15339 A73 1.99847 0.00937 0.00000 0.02527 0.02483 2.02330 A74 2.14418 -0.00299 0.00000 -0.00710 -0.00823 2.13595 A75 2.13028 -0.00649 0.00000 -0.00768 -0.00883 2.12146 A76 2.14251 0.00224 0.00000 0.00324 0.00340 2.14591 A77 2.10263 0.00294 0.00000 -0.00439 -0.00458 2.09805 A78 2.01712 -0.00475 0.00000 -0.00274 -0.00287 2.01425 D1 2.90026 0.00018 0.00000 -0.01165 -0.01166 2.88860 D2 0.86640 -0.00010 0.00000 -0.01461 -0.01464 0.85177 D3 -1.26018 0.00014 0.00000 -0.01777 -0.01772 -1.27790 D4 0.85215 0.00028 0.00000 -0.01840 -0.01838 0.83378 D5 -1.18171 0.00001 0.00000 -0.02135 -0.02135 -1.20306 D6 2.97490 0.00025 0.00000 -0.02452 -0.02444 2.95046 D7 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-0.00581 0.85075 D26 -1.16981 -0.00050 0.00000 -0.00509 -0.00517 -1.17498 D27 2.98986 -0.00121 0.00000 -0.00411 -0.00427 2.98559 D28 -1.26350 -0.00004 0.00000 -0.00342 -0.00338 -1.26689 D29 2.99331 0.00009 0.00000 -0.00273 -0.00274 2.99057 D30 0.86979 -0.00062 0.00000 -0.00175 -0.00184 0.86795 D31 2.97934 -0.00013 0.00000 -0.00268 -0.00262 2.97672 D32 0.95297 0.00001 0.00000 -0.00199 -0.00197 0.95099 D33 -1.17055 -0.00071 0.00000 -0.00101 -0.00107 -1.17163 D34 1.45876 0.00043 0.00000 -0.01356 -0.01347 1.44529 D35 -0.58086 -0.00013 0.00000 -0.01137 -0.01129 -0.59215 D36 -2.72467 0.00049 0.00000 -0.01541 -0.01518 -2.73985 D37 -2.69587 0.00014 0.00000 -0.01158 -0.01163 -2.70750 D38 1.54769 -0.00043 0.00000 -0.00939 -0.00945 1.53824 D39 -0.59612 0.00020 0.00000 -0.01343 -0.01335 -0.60946 D40 -0.66269 -0.00002 0.00000 -0.01241 -0.01241 -0.67510 D41 -2.70231 -0.00058 0.00000 -0.01022 -0.01023 -2.71253 D42 1.43707 0.00004 0.00000 -0.01426 -0.01412 1.42295 D43 -2.71370 -0.00065 0.00000 0.00881 0.00862 -2.70508 D44 -0.68398 -0.00032 0.00000 0.00725 0.00716 -0.67682 D45 1.45173 -0.00134 0.00000 0.00953 0.00933 1.46105 D46 -0.61158 -0.00030 0.00000 0.00711 0.00706 -0.60453 D47 1.41813 0.00003 0.00000 0.00555 0.00560 1.42373 D48 -2.72935 -0.00099 0.00000 0.00783 0.00777 -2.72158 D49 1.41853 0.00021 0.00000 0.00485 0.00481 1.42334 D50 -2.83494 0.00054 0.00000 0.00329 0.00335 -2.83159 D51 -0.69923 -0.00048 0.00000 0.00557 0.00552 -0.69371 D52 -0.49346 0.00059 0.00000 -0.00224 -0.00227 -0.49573 D53 1.54371 0.00075 0.00000 -0.00283 -0.00290 1.54081 D54 -2.59023 0.00155 0.00000 -0.00062 -0.00067 -2.59090 D55 -2.61180 -0.00014 0.00000 -0.00157 -0.00154 -2.61333 D56 -0.57462 0.00002 0.00000 -0.00216 -0.00217 -0.57679 D57 1.57462 0.00082 0.00000 0.00005 0.00006 1.57468 D58 1.63227 -0.00045 0.00000 0.00016 0.00010 1.63237 D59 -2.61374 -0.00028 0.00000 -0.00042 -0.00053 -2.61427 D60 -0.46450 0.00051 0.00000 0.00178 0.00169 -0.46280 D61 -1.23855 -0.00070 0.00000 -0.01157 -0.01171 -1.25026 D62 0.80730 -0.00062 0.00000 -0.01035 -0.01044 0.79686 D63 2.88710 -0.00143 0.00000 -0.01775 -0.01790 2.86919 D64 2.94243 0.00023 0.00000 -0.00934 -0.00941 2.93302 D65 -1.29490 0.00031 0.00000 -0.00811 -0.00814 -1.30305 D66 0.78489 -0.00051 0.00000 -0.01551 -0.01560 0.76929 D67 0.91238 0.00009 0.00000 -0.00862 -0.00866 0.90372 D68 2.95823 0.00017 0.00000 -0.00739 -0.00739 2.95084 D69 -1.24516 -0.00064 0.00000 -0.01480 -0.01485 -1.26001 D70 0.62222 0.00052 0.00000 0.03121 0.03111 0.65333 D71 2.68995 0.00091 0.00000 0.03475 0.03464 2.72459 D72 -1.45574 0.00100 0.00000 0.04293 0.04271 -1.41303 D73 -1.53434 -0.00021 0.00000 0.02471 0.02471 -1.50963 D74 0.53339 0.00018 0.00000 0.02825 0.02824 0.56163 D75 2.67089 0.00027 0.00000 0.03643 0.03631 2.70720 D76 2.69997 -0.00026 0.00000 0.02346 0.02342 2.72339 D77 -1.51549 0.00013 0.00000 0.02700 0.02695 -1.48853 D78 0.62201 0.00021 0.00000 0.03517 0.03502 0.65703 D79 2.94845 0.00017 0.00000 -0.04234 -0.04230 2.90615 D80 -1.27087 0.00029 0.00000 -0.03500 -0.03505 -1.30592 D81 0.82560 0.00053 0.00000 -0.04086 -0.04097 0.78463 D82 0.86038 0.00019 0.00000 -0.03112 -0.03110 0.82928 D83 2.92423 0.00031 0.00000 -0.02378 -0.02384 2.90039 D84 -1.26248 0.00054 0.00000 -0.02964 -0.02976 -1.29224 D85 -1.18621 -0.00012 0.00000 -0.03408 -0.03405 -1.22026 D86 0.87765 0.00000 0.00000 -0.02674 -0.02680 0.85085 D87 2.97412 0.00023 0.00000 -0.03260 -0.03272 2.94140 D88 1.30461 0.00188 0.00000 0.01582 0.01597 1.32058 D89 -1.47983 -0.00160 0.00000 -0.04665 -0.04660 -1.52642 D90 -0.80401 0.00195 0.00000 0.01881 0.01882 -0.78519 D91 2.69474 -0.00154 0.00000 -0.04366 -0.04374 2.65100 D92 -2.89548 0.00183 0.00000 0.01116 0.01129 -2.88419 D93 0.60327 -0.00166 0.00000 -0.05130 -0.05128 0.55200 D94 2.81021 -0.00721 0.00000 -0.09220 -0.09202 2.71819 D95 -0.27440 -0.00611 0.00000 -0.08959 -0.08950 -0.36390 D96 -0.67935 -0.00752 0.00000 -0.03001 -0.02999 -0.70935 D97 2.51923 -0.00642 0.00000 -0.02739 -0.02748 2.49175 D98 -2.20487 -0.00055 0.00000 0.06390 0.06437 -2.14050 D99 -0.18833 0.00287 0.00000 0.08639 0.08666 -0.10167 D100 1.28798 -0.00128 0.00000 0.00363 0.00377 1.29175 D101 -2.97868 0.00214 0.00000 0.02612 0.02607 -2.95261 D102 -0.11551 -0.00484 0.00000 0.01077 0.01073 -0.10478 D103 3.03240 -0.00158 0.00000 0.00445 0.00433 3.03673 D104 2.96846 -0.00606 0.00000 0.00773 0.00777 2.97623 D105 -0.16681 -0.00280 0.00000 0.00141 0.00137 -0.16544 D106 -1.34913 -0.00246 0.00000 0.02019 0.02009 -1.32903 D107 1.94314 -0.00113 0.00000 -0.05594 -0.05612 1.88702 D108 2.92585 -0.00179 0.00000 0.00592 0.00589 2.93173 D109 -0.06507 -0.00046 0.00000 -0.07021 -0.07032 -0.13540 D110 2.97223 0.00307 0.00000 -0.00392 -0.00407 2.96815 D111 0.04842 0.00057 0.00000 0.01663 0.01647 0.06489 D112 -0.17569 -0.00020 0.00000 0.00241 0.00234 -0.17336 D113 -3.09950 -0.00270 0.00000 0.02296 0.02288 -3.07662 D114 -2.05561 -0.00211 0.00000 -0.01278 -0.01305 -2.06866 D115 0.87356 0.00027 0.00000 -0.03181 -0.03191 0.84164 D116 0.93664 -0.00311 0.00000 0.06269 0.06250 0.99914 D117 -2.41737 -0.00073 0.00000 0.04367 0.04363 -2.37374 Item Value Threshold Converged? Maximum Force 0.058605 0.000450 NO RMS Force 0.005694 0.000300 NO Maximum Displacement 0.269633 0.001800 NO RMS Displacement 0.041568 0.001200 NO Predicted change in Energy=-4.124281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:51:02 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501418 1.589711 1.845533 2 1 0 -0.740156 0.555012 1.477205 3 1 0 -1.367237 1.935880 2.474483 4 6 0 -0.320970 2.498087 0.637496 5 1 0 -0.347521 3.566704 0.979108 6 1 0 -1.188531 2.346162 -0.058420 7 6 0 0.989298 2.233047 -0.092878 8 1 0 1.309097 1.174360 0.098744 9 1 0 0.828795 2.335841 -1.198188 10 6 0 2.100703 3.175939 0.339791 11 1 0 2.144079 3.201619 1.463320 12 1 0 1.846131 4.215294 0.003168 13 6 0 3.465667 2.794075 -0.213157 14 1 0 3.556494 3.198021 -1.255385 15 1 0 3.558497 1.678609 -0.289797 16 6 0 4.615659 3.348835 0.620331 17 1 0 5.526233 3.446451 -0.027006 18 1 0 4.353633 4.383778 0.964864 19 6 0 4.945476 2.469512 1.813465 20 1 0 4.011781 1.927611 2.128983 21 1 0 5.692931 1.686185 1.519880 22 6 0 5.463188 3.254195 3.007238 23 1 0 6.500092 3.636161 2.815007 24 1 0 4.799863 4.148231 3.150103 25 6 0 5.418255 2.419670 4.276664 26 1 0 5.686960 1.359672 4.024724 27 1 0 6.158501 2.788997 5.035415 28 6 0 4.016818 2.419624 4.865138 29 1 0 3.924758 1.618361 5.649029 30 1 0 3.817086 3.411033 5.355729 31 6 0 3.071710 2.195621 3.738607 32 6 0 2.934715 0.833208 3.168027 33 6 0 2.536199 3.376798 2.913691 34 6 0 1.715401 0.541540 2.510682 35 1 0 3.706367 0.099452 3.304461 36 6 0 1.241461 2.839695 3.348887 37 1 0 2.804193 4.362714 3.257129 38 6 0 0.761233 1.571538 2.623039 39 1 0 1.536622 -0.373187 1.979868 40 1 0 0.629419 3.335263 4.077796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123950 0.000000 3 H 1.124747 1.815101 0.000000 4 C 1.522190 2.157861 2.187526 0.000000 5 H 2.163996 3.077751 2.436299 1.122206 0.000000 6 H 2.160875 2.401541 2.572133 1.122516 1.809277 7 C 2.528547 2.876104 3.497558 1.523318 2.171377 8 H 2.549853 2.546210 3.658800 2.167862 3.040187 9 H 3.404469 3.576407 4.297794 2.172100 2.763939 10 C 3.399178 4.029075 4.256907 2.532314 2.560317 11 H 3.121375 3.914528 3.867025 2.693215 2.564336 12 H 3.974793 4.717979 4.650684 2.836812 2.487014 13 C 4.628872 5.055658 5.596148 3.892280 4.069257 14 H 5.354344 5.737050 6.304605 4.371228 4.513337 15 H 4.588076 4.781546 5.654227 4.072061 4.520177 16 C 5.547982 6.101183 6.421010 5.009429 4.980898 17 H 6.579244 7.063335 7.487269 5.960767 5.960513 18 H 5.670441 6.392858 6.403086 5.051229 4.771652 19 C 5.517583 6.008726 6.369619 5.396219 5.469534 20 H 4.534697 4.988963 5.390109 4.617652 4.797119 21 H 6.203653 6.531921 7.128786 6.132275 6.349476 22 C 6.300523 6.935998 6.976854 6.296338 6.162412 23 H 7.358598 7.981502 8.056164 7.250079 7.089792 24 H 6.029221 6.811874 6.586660 5.937938 5.616668 25 C 6.453042 7.017118 7.037386 6.796205 6.740455 26 H 6.564892 6.960255 7.245478 6.990316 7.110677 27 H 7.481186 8.077315 7.995180 7.836445 7.706282 28 C 5.497383 6.130552 5.910777 6.057683 5.955206 29 H 5.835960 6.347933 6.179302 6.626884 6.622430 30 H 5.855609 6.630856 6.111862 6.341821 6.043426 31 C 4.088777 4.726083 4.622740 4.606371 4.602808 32 C 3.758762 4.054744 4.494850 4.446897 4.799629 33 C 3.682629 4.556366 4.184013 3.757208 3.477718 34 C 2.540742 2.664211 3.383512 3.388762 3.969003 35 H 4.696253 4.828868 5.459193 5.393106 5.819202 36 C 2.619190 3.556652 2.895992 3.147940 2.944361 37 H 4.539737 5.498103 4.889058 4.483967 3.969423 38 C 1.482947 2.144861 2.164532 2.443776 2.812923 39 H 2.832775 2.509570 3.742837 3.673802 4.480430 40 H 3.051024 4.045814 2.918137 3.666029 3.257276 6 7 8 9 10 6 H 0.000000 7 C 2.181037 0.000000 8 H 2.763326 1.122412 0.000000 9 H 2.317063 1.121623 1.806035 0.000000 10 C 3.415577 1.520352 2.165886 2.165385 0.000000 11 H 3.762152 2.166426 2.582449 3.092437 1.124659 12 H 3.564635 2.161641 3.089469 2.451646 1.121775 13 C 4.678262 2.541972 2.715061 2.851905 1.521414 14 H 4.967258 2.978773 3.313557 2.861288 2.159723 15 H 4.799316 2.635708 2.337740 2.951000 2.182554 16 C 5.929138 3.860588 3.991710 4.321285 2.536454 17 H 6.804387 4.696857 4.791914 4.966996 3.455716 18 H 5.992877 4.130764 4.507741 4.614902 2.631594 19 C 6.414454 4.397886 4.223854 5.102449 3.280776 20 H 5.657134 3.763690 3.463201 4.622566 2.900302 21 H 7.090919 5.002421 4.636766 5.609792 4.063998 22 C 7.380255 5.537974 5.481015 6.325076 4.292750 23 H 8.308767 6.386969 6.354917 7.068251 5.068838 24 H 7.028723 5.357729 5.508190 6.161313 4.016052 25 C 7.902404 6.224418 5.990909 7.144520 5.203562 26 H 8.057146 6.307571 5.883310 7.199547 5.453329 27 H 8.951097 7.302679 7.105948 8.213947 6.218065 28 C 7.165367 5.812281 5.621472 6.850871 4.972150 29 H 7.697428 6.477983 6.151787 7.548785 5.825911 30 H 7.450044 6.250708 6.239279 7.282839 5.306681 31 C 5.708742 4.360977 4.171137 5.424230 3.668218 32 C 5.449785 4.046937 3.489917 5.075100 3.766017 33 C 4.875374 3.569388 3.778947 4.572348 2.618198 34 C 4.276654 3.188565 2.526458 4.214416 3.435300 35 H 6.349544 4.845266 4.144750 5.792728 4.564230 36 C 4.214046 3.503906 3.652581 4.593480 3.147383 37 H 5.567872 4.364845 4.730361 5.278282 3.227103 38 C 3.404680 2.804606 2.613422 3.897499 3.095401 39 H 4.356138 3.374655 2.446487 4.235551 3.950232 40 H 4.625100 4.328847 4.578682 5.373510 4.020291 11 12 13 14 15 11 H 0.000000 12 H 1.802319 0.000000 13 C 2.173307 2.165538 0.000000 14 H 3.063704 2.354599 1.121455 0.000000 15 H 2.719110 3.074540 1.121943 1.800271 0.000000 16 C 2.615533 2.966804 1.524776 2.159371 2.176139 17 H 3.704049 3.759678 2.169372 2.334632 2.658253 18 H 2.555013 2.690876 2.168726 2.640257 3.086156 19 C 2.916575 3.991349 2.530291 3.446424 2.640635 20 H 2.356802 3.800345 2.556290 3.643511 2.473453 21 H 3.859287 4.847131 3.031756 3.814722 2.798357 22 C 3.661002 4.799089 3.817427 4.669967 4.120773 23 H 4.581565 5.468197 4.368823 5.042303 4.703701 24 H 3.285499 4.316507 3.863332 4.675167 4.412816 25 C 4.387092 5.852103 4.910323 5.888595 4.986025 26 H 4.744003 6.251356 4.995126 5.983139 4.821532 27 H 5.389407 6.778965 5.899058 6.819964 6.029168 28 C 3.961191 5.619170 5.121822 6.186970 5.228051 29 H 4.816398 6.552900 5.996524 7.092382 5.950415 30 H 4.241893 5.760331 5.613966 6.619676 5.911017 31 C 2.655082 4.419800 4.016190 5.116617 4.090514 32 C 3.023327 4.758136 3.944530 5.054258 3.613911 33 C 1.512621 3.106512 3.313707 4.295830 3.767131 34 C 2.890805 4.449852 3.944191 4.962839 3.540143 35 H 3.931155 5.594566 4.437630 5.515050 3.928650 36 C 2.121573 3.667661 4.199683 5.165956 4.467304 37 H 2.236436 3.395273 3.865367 4.720725 4.511550 38 C 2.431949 3.876877 4.105188 5.049862 4.039897 39 H 3.662658 5.005726 4.308378 5.224966 3.667318 40 H 3.024490 4.342515 5.171989 6.085181 5.513608 16 17 18 19 20 16 C 0.000000 17 H 1.121480 0.000000 18 H 1.121814 1.799272 0.000000 19 C 1.518407 2.163105 2.175964 0.000000 20 H 2.158838 3.041172 2.739488 1.124720 0.000000 21 H 2.175801 2.349293 3.062478 1.121821 1.804317 22 C 2.534678 3.040982 2.584253 1.519490 2.153542 23 H 2.906931 3.010220 2.930741 2.186547 3.095394 24 H 2.659457 3.333786 2.242738 2.150791 2.568056 25 C 3.856979 4.425778 3.994892 2.508656 2.613967 26 H 4.085872 4.560372 4.503967 2.582868 2.592800 27 H 4.710281 5.143939 4.729721 3.457522 3.714531 28 C 4.386392 5.221664 4.379895 3.190235 2.780044 29 H 5.362807 6.174464 5.456452 4.059295 3.534676 30 H 4.802664 5.647678 4.529217 3.835017 3.556731 31 C 3.665696 4.665736 3.758325 2.700405 1.883202 32 C 3.955340 4.873729 4.412913 2.924976 1.854023 33 C 3.095874 4.194383 2.848684 2.799693 2.212069 34 C 4.457110 5.422251 4.910460 3.825777 2.709289 35 H 4.311595 5.060926 4.924237 3.061966 2.194809 36 C 4.369149 5.488541 4.213476 4.026697 3.161446 37 H 3.355900 4.362864 2.766891 3.202105 2.942908 38 C 4.693211 5.765697 4.854233 4.355417 3.307105 39 H 5.018193 5.876578 5.620899 4.441724 3.382650 40 H 5.276775 6.390661 4.965833 4.950259 4.149666 21 22 23 24 25 21 H 0.000000 22 C 2.173401 0.000000 23 H 2.476140 1.121615 0.000000 24 H 3.084942 1.122368 1.807009 0.000000 25 C 2.865887 1.519834 2.187845 2.153943 0.000000 26 H 2.526042 2.162075 2.703147 3.054171 1.122173 27 H 3.713749 2.193939 2.400955 2.692176 1.122528 28 C 3.812878 2.498057 3.442332 2.557848 1.519976 29 H 4.492317 3.467244 4.328458 3.662060 2.180829 30 H 4.605175 2.872222 3.701955 2.524697 2.170466 31 C 3.471754 2.715631 3.831709 2.673114 2.417845 32 C 3.324412 3.504313 4.548965 3.803745 3.148636 33 C 3.842634 2.931049 3.973594 2.403159 3.328668 34 C 4.255896 4.653061 5.706361 4.788631 4.511894 35 H 3.106266 3.623143 4.533516 4.196685 3.042884 36 C 4.948883 4.255763 5.345333 3.796579 4.299163 37 H 4.304260 2.891628 3.792495 2.010014 3.412945 38 C 5.054874 5.008725 6.101969 4.819510 5.014145 39 H 4.661278 5.443466 6.434933 5.697492 5.304941 40 H 5.907754 4.951565 6.012485 4.349038 4.879632 26 27 28 29 30 26 H 0.000000 27 H 1.812959 0.000000 28 C 2.149225 2.179962 0.000000 29 H 2.410528 2.595480 1.124715 0.000000 30 H 3.078325 2.443717 1.124040 1.819696 0.000000 31 C 2.760472 3.400307 1.487441 2.170400 2.155898 32 C 2.930178 4.207736 2.562781 2.784246 3.494252 33 C 3.902625 4.238902 2.629935 3.535855 2.757787 34 C 4.328387 5.582694 3.790406 3.986229 4.554707 35 H 2.455540 4.030237 2.813412 2.802103 3.896989 36 C 4.733887 5.198483 3.190311 3.739304 3.314768 37 H 4.232943 4.109777 2.798527 3.808980 2.517095 38 C 5.125660 6.035914 4.042906 4.377979 4.493281 39 H 4.940601 6.379463 4.719740 4.809595 5.560330 40 H 5.429963 5.637924 3.596217 4.034326 3.435123 31 32 33 34 35 31 C 0.000000 32 C 1.483408 0.000000 33 C 1.537022 2.587151 0.000000 34 C 2.466446 1.415591 2.979062 0.000000 35 H 2.232755 1.073526 3.501854 2.188486 0.000000 36 C 1.979021 2.631693 1.467727 2.491731 3.686009 37 H 2.235996 3.533043 1.077869 4.042774 4.357930 38 C 2.640506 2.359272 2.548322 1.408530 3.362319 39 H 3.471085 2.195854 3.991687 1.072591 2.585678 40 H 2.716361 3.521697 2.234430 3.382321 4.531681 36 37 38 39 40 36 C 0.000000 37 H 2.184065 0.000000 38 C 1.538082 3.516592 0.000000 39 H 3.504846 5.066250 2.190172 0.000000 40 H 1.073076 2.541415 2.290070 4.356251 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8562392 0.4799146 0.3638201 Leave Link 202 at Tue Nov 17 13:51:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:51:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 572.738179548 ECS= 6.407985259 EG= 0.745477891 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 579.891642699 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.3314942074 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 Leave Link 301 at Tue Nov 17 13:51:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:51:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:51:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:51:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.212415710032815 DIIS: error= 5.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212415710032815 IErMin= 1 ErrMin= 5.78D-03 ErrMax= 5.78D-03 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.83D-04 MaxDP=1.10D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.206704539263228 Delta-E= -0.005711170770 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.206704539263228 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: -0.530D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.518D+00 0.152D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=6.21D-04 MaxDP=7.59D-03 DE=-5.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.205320669616754 Delta-E= -0.001383869646 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.205320669616754 IErMin= 3 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.181D+00-0.666D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D+00-0.663D+00 0.148D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=2.78D-03 DE=-1.38D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.205219150929793 Delta-E= -0.000101518687 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.205219150929793 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.218D-01 0.106D+00-0.442D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.218D-01 0.106D+00-0.441D+00 0.136D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=7.21D-05 MaxDP=1.09D-03 DE=-1.02D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.205205284899535 Delta-E= -0.000013866030 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.205205284899535 IErMin= 5 ErrMin= 6.28D-05 ErrMax= 6.28D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-02 0.125D-01 0.714D-01-0.848D+00 0.177D+01 Coeff: -0.594D-02 0.125D-01 0.714D-01-0.848D+00 0.177D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=9.46D-04 DE=-1.39D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.205198940686728 Delta-E= -0.000006344213 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.205198940686728 IErMin= 6 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.614D-01 0.119D+00 0.103D+00-0.898D+00 0.172D+01 Coeff: 0.173D-01-0.614D-01 0.119D+00 0.103D+00-0.898D+00 0.172D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=7.21D-04 DE=-6.34D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.205196394093377 Delta-E= -0.000002546593 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.205196394093377 IErMin= 7 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.124D-01 0.291D-01-0.349D-01 0.437D-01-0.619D+00 Coeff-Com: 0.159D+01 Coeff: 0.339D-02-0.124D-01 0.291D-01-0.349D-01 0.437D-01-0.619D+00 Coeff: 0.159D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=5.62D-04 DE=-2.55D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.205195130062066 Delta-E= -0.000001264031 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.205195130062066 IErMin= 8 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 5.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.534D-02 0.182D-01-0.684D-01 0.138D+00-0.236D+00 Coeff-Com: -0.237D+00 0.139D+01 Coeff: 0.135D-02-0.534D-02 0.182D-01-0.684D-01 0.138D+00-0.236D+00 Coeff: -0.237D+00 0.139D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=3.98D-04 DE=-1.26D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.205194500726975 Delta-E= -0.000000629335 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.205194500726975 IErMin= 9 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-03-0.369D-02 0.130D-01-0.487D-01 0.849D-01 0.252D-01 Coeff-Com: -0.399D+00-0.161D+00 0.149D+01 Coeff: 0.896D-03-0.369D-02 0.130D-01-0.487D-01 0.849D-01 0.252D-01 Coeff: -0.399D+00-0.161D+00 0.149D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.69D-04 DE=-6.29D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.205194102189694 Delta-E= -0.000000398537 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.205194102189694 IErMin=10 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 7.83D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.514D-02 0.154D-01-0.504D-01 0.793D-01 0.299D-02 Coeff-Com: -0.602D-01-0.372D+00 0.976D-01 0.129D+01 Coeff: 0.136D-02-0.514D-02 0.154D-01-0.504D-01 0.793D-01 0.299D-02 Coeff: -0.602D-01-0.372D+00 0.976D-01 0.129D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.53D-04 DE=-3.99D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.205193925054232 Delta-E= -0.000000177135 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.205193925054232 IErMin=11 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 7.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-03-0.328D-02 0.108D-01-0.352D-01 0.440D-01 0.121D-01 Coeff-Com: -0.107D-02-0.864D-01-0.284D+00 0.765D-01 0.127D+01 Coeff: 0.817D-03-0.328D-02 0.108D-01-0.352D-01 0.440D-01 0.121D-01 Coeff: -0.107D-02-0.864D-01-0.284D+00 0.765D-01 0.127D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.85D-04 DE=-1.77D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.205193860627787 Delta-E= -0.000000064426 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.205193860627787 IErMin=12 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.197D-02 0.549D-02-0.140D-01 0.154D-01-0.497D-02 Coeff-Com: 0.137D-01-0.125D-01 0.318D-01-0.300D+00 0.115D+00 0.115D+01 Coeff: 0.523D-03-0.197D-02 0.549D-02-0.140D-01 0.154D-01-0.497D-02 Coeff: 0.137D-01-0.125D-01 0.318D-01-0.300D+00 0.115D+00 0.115D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=7.79D-05 DE=-6.44D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.205193849131888 Delta-E= -0.000000011496 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.205193849131888 IErMin=13 ErrMin= 7.77D-07 ErrMax= 7.77D-07 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-04-0.377D-03 0.918D-03-0.555D-03-0.276D-02 0.667D-02 Coeff-Com: -0.406D-02 0.596D-02 0.188D-01 0.237D-01-0.187D+00-0.104D+00 Coeff-Com: 0.124D+01 Coeff: 0.979D-04-0.377D-03 0.918D-03-0.555D-03-0.276D-02 0.667D-02 Coeff: -0.406D-02 0.596D-02 0.188D-01 0.237D-01-0.187D+00-0.104D+00 Coeff: 0.124D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.32D-05 DE=-1.15D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.205193848033446 Delta-E= -0.000000001098 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.205193848033446 IErMin=14 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.598D-04 0.182D-03-0.527D-03 0.844D-03-0.150D-02 Coeff-Com: 0.464D-03 0.110D-02 0.625D-02-0.888D-02 0.415D-01-0.230D-01 Coeff-Com: -0.314D+00 0.130D+01 Coeff: 0.157D-04-0.598D-04 0.182D-03-0.527D-03 0.844D-03-0.150D-02 Coeff: 0.464D-03 0.110D-02 0.625D-02-0.888D-02 0.415D-01-0.230D-01 Coeff: -0.314D+00 0.130D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=5.43D-06 DE=-1.10D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.205193847917258 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.205193847917258 IErMin=15 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-05-0.305D-04 0.614D-04-0.789D-04 0.436D-04 0.175D-03 Coeff-Com: -0.319D-03-0.146D-03-0.742D-03 0.303D-02-0.103D-01 0.421D-02 Coeff-Com: 0.613D-01-0.430D+00 0.137D+01 Coeff: 0.855D-05-0.305D-04 0.614D-04-0.789D-04 0.436D-04 0.175D-03 Coeff: -0.319D-03-0.146D-03-0.742D-03 0.303D-02-0.103D-01 0.421D-02 Coeff: 0.613D-01-0.430D+00 0.137D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=1.37D-06 DE=-1.16D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.205193847909641 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.205193847909641 IErMin=16 ErrMin= 5.34D-08 ErrMax= 5.34D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-05-0.143D-04 0.320D-04-0.434D-04 0.244D-04-0.745D-04 Coeff-Com: 0.580D-04 0.188D-03 0.413D-04-0.113D-02 0.304D-02-0.957D-03 Coeff-Com: -0.193D-01 0.133D+00-0.624D+00 0.151D+01 Coeff: 0.419D-05-0.143D-04 0.320D-04-0.434D-04 0.244D-04-0.745D-04 Coeff: 0.580D-04 0.188D-03 0.413D-04-0.113D-02 0.304D-02-0.957D-03 Coeff: -0.193D-01 0.133D+00-0.624D+00 0.151D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.79D-07 DE=-7.62D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.205193847909413 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.205193847909413 IErMin=17 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.38D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.397D-07-0.164D-05-0.108D-05 0.391D-04-0.256D-04-0.650D-04 Coeff-Com: -0.787D-04 0.399D-03-0.114D-02 0.450D-03 0.724D-02-0.505D-01 Coeff-Com: 0.259D+00-0.878D+00 0.166D+01 Coeff: -0.397D-07-0.164D-05-0.108D-05 0.391D-04-0.256D-04-0.650D-04 Coeff: -0.787D-04 0.399D-03-0.114D-02 0.450D-03 0.724D-02-0.505D-01 Coeff: 0.259D+00-0.878D+00 0.166D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.24D-07 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.205193847902820 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.33D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.205193847902820 IErMin=16 ErrMin= 5.33D-09 ErrMax= 5.33D-09 EMaxC= 1.00D-01 BMatC= 2.38D-15 BMatP= 1.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.258D-05 0.121D-04-0.326D-04 0.102D-04 0.506D-04 0.382D-04 Coeff-Com: -0.172D-03 0.473D-03-0.167D-03-0.293D-02 0.204D-01-0.105D+00 Coeff-Com: 0.389D+00-0.100D+01 0.170D+01 Coeff: -0.258D-05 0.121D-04-0.326D-04 0.102D-04 0.506D-04 0.382D-04 Coeff: -0.172D-03 0.473D-03-0.167D-03-0.293D-02 0.204D-01-0.105D+00 Coeff: 0.389D+00-0.100D+01 0.170D+01 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=9.57D-08 DE=-6.59D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=4.28D-09 MaxDP=9.57D-08 DE=-6.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.205193847903 A.U. after 19 cycles Convg = 0.4277D-08 -V/T = 1.0014 KE=-1.438587108466D+02 PE=-1.131630399389D+03 EE= 6.083628098759D+02 Leave Link 502 at Tue Nov 17 13:51:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:51:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:51:03 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.1153498236 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:51:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.141D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:51:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:51:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.869210696272 Leave Link 401 at Tue Nov 17 13:51:05 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:51:06 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000612 CU -0.000572 UV -0.000690 TOTAL -230.532215 ITN= 1 MaxIt= 64 E= -230.5303409069 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5327054215 DE=-2.36D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5330688182 DE=-3.63D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5331526599 DE=-8.38D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5331701326 DE=-1.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5331718377 DE=-1.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5331704104 DE= 1.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5331686545 DE= 1.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5331673124 DE= 1.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5331663839 DE= 9.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5331657816 DE= 6.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5331653960 DE= 3.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5331651528 DE= 2.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5331649989 DE= 1.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5331649016 DE= 9.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5331648394 DE= 6.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5331647995 DE= 3.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5331647736 DE= 2.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5331647567 DE= 1.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5331647456 DE= 1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5331647382 DE= 7.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5686948285 ( 9) 0.6583138 ( 1) 0.5537672 ( 22)-0.2298432 ( 20)-0.1768339 ( 14)-0.1351905 ( 64)-0.1299872 ( 2) 0.1069145 ( 6) 0.1050696 ( 4) 0.0961939 ( 23)-0.0894886 ( 5) 0.0874294 ( 11)-0.0871515 ( 47)-0.0806815 ( 38) 0.0711343 ( 78) 0.0697713 ( 7) 0.0680702 ( 13) 0.0677828 ( 152)-0.0675072 ( 21) 0.0613489 ( 31)-0.0588613 ( 131) 0.0554593 ( 53) 0.0506016 ( 68) 0.0505813 ( 101)-0.0505724 ( 48)-0.0418467 ( 28) 0.0388769 ( 106) 0.0378113 ( 69)-0.0371520 ( 73) 0.0356287 ( 67) 0.0349362 ( 45)-0.0343635 ( 108) 0.0342944 ( 109)-0.0336897 ( 26) 0.0330361 ( 19) 0.0328498 ( 96) 0.0327497 ( 36) 0.0323442 ( 58) 0.0311000 ( 37) 0.0309369 ( 3)-0.0275019 ( 125)-0.0271140 ( 166) 0.0258268 ( 77)-0.0252523 ( 81) 0.0246791 ( 66)-0.0246677 ( 105) 0.0239676 ( 168) 0.0239499 ( 49) 0.0228623 ( 128)-0.0224065 ( 154) 0.0222507 ( ( 2) EIGENVALUE -230.5331647332 ( 1) 0.6046308 ( 9)-0.5364599 ( 5) 0.2268152 ( 14)-0.2173928 ( 13) 0.2105986 ( 4) 0.1741279 ( 20) 0.1655174 ( 11)-0.1436471 ( 47)-0.0959300 ( 22) 0.0917557 ( 64) 0.0856329 ( 52) 0.0818160 ( 23) 0.0798148 ( 17) 0.0777320 ( 30) 0.0748100 ( 41) 0.0616391 ( 38)-0.0605979 ( 37) 0.0582328 ( 7)-0.0555030 ( 152) 0.0553455 ( 101)-0.0532874 ( 78)-0.0510664 ( 69)-0.0506800 ( 32) 0.0479726 ( 28) 0.0471927 ( 131)-0.0456195 ( 53)-0.0447856 ( 68)-0.0433222 ( 67) 0.0431347 ( 6)-0.0408956 ( 58) 0.0402020 ( 57) 0.0397959 ( 88)-0.0385760 ( 65)-0.0385687 ( 59)-0.0368322 ( 125)-0.0364685 ( 73) 0.0357683 ( 49) 0.0347805 ( 31) 0.0323852 ( 80)-0.0313037 ( 106)-0.0312292 ( 160)-0.0293715 ( 24) 0.0287621 ( 21)-0.0286762 ( 123) 0.0285983 ( 96)-0.0278281 ( 91)-0.0264600 ( 144)-0.0236689 ( 137)-0.0233844 ( 122) 0.0230908 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191430D+01 2 0.147443D-01 0.141937D+01 3 -0.568974D-02 -0.195551D+00 0.171041D+01 4 0.425915D-01 -0.950327D-01 -0.264668D+00 0.237739D+00 5 0.407056D-01 0.890048D+00 0.182860D+00 -0.184792D+00 0.625531D+00 6 0.347317D-03 0.895625D-01 -0.138942D-01 -0.341640D-02 0.249434D-01 6 6 0.926526D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191826D+01 2 -0.147440D-01 0.130754D+01 3 0.568978D-02 0.195551D+00 0.179901D+01 4 -0.425917D-01 0.950326D-01 0.264669D+00 0.165896D+00 5 -0.407056D-01 -0.890048D+00 -0.182861D+00 0.184793D+00 0.717817D+00 6 -0.347319D-03 -0.895624D-01 0.138940D-01 0.341648D-02 -0.249433D-01 6 6 0.914706D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191628D+01 2 0.136531D-06 0.136345D+01 3 0.193451D-07 -0.142693D-06 0.175471D+01 4 -0.617141D-07 -0.368160D-07 0.341675D-07 0.201817D+00 5 0.698992D-09 0.124783D-07 -0.151335D-06 0.140947D-06 0.671674D+00 6 -0.961405D-09 0.729527D-07 -0.914355D-07 0.400016D-07 0.510839D-07 6 6 0.920616D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 13:56:27 2009, MaxMem= 104857600 cpu: 320.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 13:56:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 13:56:27 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0355301 Derivative Coupling 0.0014114756 -0.0007264143 -0.0031892427 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0098856861 -0.0015099695 0.0076977897 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0430089780 0.0519496011 0.0171404377 -0.0186443092 -0.0287580518 -0.0236541689 0.0357463413 0.0111372221 -0.0363709741 0.0199274515 -0.0139059585 0.0111486069 0.0033501897 0.0022077198 -0.0075707404 0.0139395899 -0.0262077321 0.0322493454 0.0015042020 -0.0009736917 -0.0008441291 -0.0117264481 0.0133264203 -0.0039032090 0.0003581210 -0.0001770870 0.0004457390 0.0070280503 -0.0063620584 0.0068505457 Unscaled Gradient Difference 0.0087720459 0.0084222707 -0.0140162388 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0112862142 0.0067191460 0.0008188133 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0339887824 -0.0891431123 0.0039795045 0.0486751109 0.0451665882 0.0368637980 -0.0701474114 0.0460335516 -0.0634360320 -0.0715632901 0.0174809705 -0.0104913131 -0.0039933360 -0.0046297779 0.0053390269 0.1147398417 0.0472050533 0.0591273661 -0.0063199212 0.0009876010 0.0012967696 0.0262448439 -0.0709567469 -0.0280525208 -0.0008463243 0.0011308314 -0.0015403345 -0.0002865627 -0.0084163756 0.0101111608 Gradient of iOther State 0.0019528949 -0.0017432528 -0.0028468853 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023776573 -0.0064337475 0.0025645743 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037654274 0.0503966803 0.0602297438 -0.0127811986 -0.0369729217 -0.0287138372 0.0404888651 0.0236674969 -0.0481233894 0.0267250443 -0.0371444011 -0.0022136042 0.0028226337 0.0025157335 -0.0083630010 -0.0328814124 -0.0015829905 0.0225858676 0.0013194782 -0.0022081915 0.0030807224 -0.0358714164 0.0133394083 -0.0043848838 0.0005304960 -0.0002788180 0.0018280373 0.0090823853 -0.0035549959 0.0043566555 Gradient of iVec State. 0.0107249408 0.0066790179 -0.0168631241 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0089085569 0.0002853985 0.0033833876 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0377542098 -0.0387464321 0.0642092483 0.0358939123 0.0081936665 0.0081499607 -0.0296585463 0.0697010484 -0.1115594213 -0.0448382457 -0.0196634306 -0.0127049173 -0.0011707023 -0.0021140443 -0.0030239741 0.0818584293 0.0456220629 0.0817132337 -0.0050004430 -0.0012205906 0.0043774920 -0.0096265725 -0.0576173386 -0.0324374045 -0.0003158284 0.0008520134 0.0002877028 0.0087958226 -0.0119713715 0.0144678163 The angle between DerCp and UGrDif has cos=-0.234 and it is: 1.807 rad or :103.54 degrees. The length**2 of DerCp is:0.0127 and GrDif is:0.0577 But the length of DerCp is:0.1125 and GrDif is:0.2402 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1125) and UGrDif(L=0.2402) is 103.54 degs Angle of Force (L=0.2240) and UGrDif(L=0.2402) is 33.86 degs Angle of Force (L=0.2240) and DerCp (L=0.1125) is 78.33 degs Projected Gradient of iVec State. 0.0019496399 -0.0000069232 -0.0020612523 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091250994 -0.0042710224 -0.0037581373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0276167131 -0.0049668844 0.0464402800 0.0093252384 -0.0068855853 -0.0040047534 0.0012123039 0.0205333959 -0.0262366537 0.0004773706 -0.0231801968 -0.0129364615 -0.0005123392 0.0000501042 -0.0013207702 -0.0291446437 0.0266465538 0.0035655528 -0.0007848966 -0.0012621212 0.0039599818 -0.0225533558 -0.0073109165 -0.0048847204 0.0001177584 0.0000207908 0.0012490258 0.0031711117 0.0006328051 -0.0000120916 Projected Ivec Gradient: RMS= 0.00776 MAX= 0.04644 Leave Link 1003 at Tue Nov 17 13:57:48 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.111559421 RMS 0.020445783 Leave Link 716 at Tue Nov 17 13:57:48 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 13:57:49 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.372301384 ECS= 2.073750075 EG= 0.234555162 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.680606621 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.9650284554 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 Leave Link 301 at Tue Nov 17 13:57:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 13:57:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:57:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:57:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.246169358407542 DIIS: error= 4.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.246169358407542 IErMin= 1 ErrMin= 4.03D-03 ErrMax= 4.03D-03 EMaxC= 1.00D-01 BMatC= 5.91D-04 BMatP= 5.91D-04 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.83D-03 MaxDP=9.71D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.243522603257375 Delta-E= -0.002646755150 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.243522603257375 IErMin= 2 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.91D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: -0.689D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.676D+00 0.168D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=8.32D-03 DE=-2.65D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.242711414283534 Delta-E= -0.000811188974 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.242711414283534 IErMin= 3 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 4.87D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.258D+00-0.761D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.257D+00-0.759D+00 0.150D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=2.14D-03 DE=-8.11D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.242669609998217 Delta-E= -0.000041804285 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.242669609998217 IErMin= 4 ErrMin= 6.67D-05 ErrMax= 6.67D-05 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 4.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-01 0.221D+00-0.612D+00 0.146D+01 Coeff: -0.689D-01 0.221D+00-0.612D+00 0.146D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=7.19D-04 DE=-4.18D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.242665583826607 Delta-E= -0.000004026172 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.242665583826607 IErMin= 5 ErrMin= 3.15D-05 ErrMax= 3.15D-05 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.455D-01 0.195D+00-0.942D+00 0.178D+01 Coeff: 0.123D-01-0.455D-01 0.195D+00-0.942D+00 0.178D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=4.77D-04 DE=-4.03D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.242664496787398 Delta-E= -0.000001087039 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.242664496787398 IErMin= 6 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 7.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-02-0.135D-01-0.325D-01 0.503D+00-0.141D+01 0.195D+01 Coeff: 0.621D-02-0.135D-01-0.325D-01 0.503D+00-0.141D+01 0.195D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=2.45D-04 DE=-1.09D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.242664281320216 Delta-E= -0.000000215467 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.242664281320216 IErMin= 7 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-03-0.896D-03 0.362D-01-0.314D+00 0.858D+00-0.139D+01 Coeff-Com: 0.181D+01 Coeff: -0.565D-03-0.896D-03 0.362D-01-0.314D+00 0.858D+00-0.139D+01 Coeff: 0.181D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.21D-04 DE=-2.15D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.242664231179475 Delta-E= -0.000000050141 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.242664231179475 IErMin= 8 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-02-0.810D-02-0.667D-02 0.188D+00-0.602D+00 0.113D+01 Coeff-Com: -0.226D+01 0.255D+01 Coeff: 0.333D-02-0.810D-02-0.667D-02 0.188D+00-0.602D+00 0.113D+01 Coeff: -0.226D+01 0.255D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.23D-04 DE=-5.01D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.242664197641119 Delta-E= -0.000000033538 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.242664197641119 IErMin= 9 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 9.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-03 0.895D-03 0.101D-01-0.102D+00 0.304D+00-0.569D+00 Coeff-Com: 0.135D+01-0.230D+01 0.231D+01 Coeff: -0.611D-03 0.895D-03 0.101D-01-0.102D+00 0.304D+00-0.569D+00 Coeff: 0.135D+01-0.230D+01 0.231D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=8.68D-05 DE=-3.35D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.242664185569254 Delta-E= -0.000000012072 Rises=F Damp=F DIIS: error= 8.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.242664185569254 IErMin=10 ErrMin= 8.37D-07 ErrMax= 8.37D-07 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.488D-03-0.188D-02 0.237D-01-0.751D-01 0.148D+00 Coeff-Com: -0.364D+00 0.675D+00-0.105D+01 0.165D+01 Coeff: 0.244D-03-0.488D-03-0.188D-02 0.237D-01-0.751D-01 0.148D+00 Coeff: -0.364D+00 0.675D+00-0.105D+01 0.165D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=2.88D-05 DE=-1.21D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.242664184158883 Delta-E= -0.000000001410 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.242664184158883 IErMin=11 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.291D-03 0.212D-04-0.501D-02 0.189D-01-0.433D-01 Coeff-Com: 0.117D+00-0.205D+00 0.294D+00-0.691D+00 0.151D+01 Coeff: -0.112D-03 0.291D-03 0.212D-04-0.501D-02 0.189D-01-0.433D-01 Coeff: 0.117D+00-0.205D+00 0.294D+00-0.691D+00 0.151D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=7.50D-06 DE=-1.41D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.242664184040578 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.242664184040578 IErMin=12 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 7.99D-13 BMatP= 6.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-06 0.249D-04-0.423D-03 0.341D-02-0.992D-02 0.193D-01 Coeff-Com: -0.466D-01 0.819D-01-0.110D+00 0.244D+00-0.775D+00 0.159D+01 Coeff: -0.424D-06 0.249D-04-0.423D-03 0.341D-02-0.992D-02 0.193D-01 Coeff: -0.466D-01 0.819D-01-0.110D+00 0.244D+00-0.775D+00 0.159D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=1.76D-06 DE=-1.18D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.242664184030005 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.242664184030005 IErMin=13 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 8.29D-14 BMatP= 7.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.404D-04 0.660D-05-0.686D-03 0.246D-02-0.565D-02 Coeff-Com: 0.153D-01-0.289D-01 0.431D-01-0.953D-01 0.302D+00-0.844D+00 Coeff-Com: 0.161D+01 Coeff: -0.156D-04 0.404D-04 0.660D-05-0.686D-03 0.246D-02-0.565D-02 Coeff: 0.153D-01-0.289D-01 0.431D-01-0.953D-01 0.302D+00-0.844D+00 Coeff: 0.161D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=4.65D-07 DE=-1.06D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.242664184028925 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.31D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.242664184028925 IErMin=14 ErrMin= 9.31D-09 ErrMax= 9.31D-09 EMaxC= 1.00D-01 BMatC= 7.28D-15 BMatP= 8.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-05-0.377D-05-0.412D-04 0.426D-03-0.129D-02 0.273D-02 Coeff-Com: -0.666D-02 0.121D-01-0.184D-01 0.415D-01-0.134D+00 0.393D+00 Coeff-Com: -0.964D+00 0.167D+01 Coeff: 0.238D-05-0.377D-05-0.412D-04 0.426D-03-0.129D-02 0.273D-02 Coeff: -0.666D-02 0.121D-01-0.184D-01 0.415D-01-0.134D+00 0.393D+00 Coeff: -0.964D+00 0.167D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.59D-07 DE=-1.08D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.242664184029081 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.65D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.242664184028925 IErMin=15 ErrMin= 2.65D-09 ErrMax= 2.65D-09 EMaxC= 1.00D-01 BMatC= 5.07D-16 BMatP= 7.28D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05 0.264D-05 0.386D-05-0.750D-04 0.242D-03-0.546D-03 Coeff-Com: 0.126D-02-0.221D-02 0.350D-02-0.806D-02 0.284D-01-0.879D-01 Coeff-Com: 0.251D+00-0.665D+00 0.148D+01 Coeff: -0.112D-05 0.264D-05 0.386D-05-0.750D-04 0.242D-03-0.546D-03 Coeff: 0.126D-02-0.221D-02 0.350D-02-0.806D-02 0.284D-01-0.879D-01 Coeff: 0.251D+00-0.665D+00 0.148D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=3.78D-08 DE= 1.56D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.65D-09 MaxDP=3.78D-08 DE= 1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.242664184029 A.U. after 16 cycles Convg = 0.4647D-08 -V/T = 1.0049 KE=-4.932368314446D+01 PE=-1.679182595999D+02 EE= 9.851957847296D+01 Leave Link 502 at Tue Nov 17 13:57:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:57:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.242664184029 ONIOM: gridpoint 2 method: high system: model energy: -230.533164733230 ONIOM: gridpoint 3 method: low system: real energy: 0.205193847903 ONIOM: extrapolated energy = -230.570635069356 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1133) and UGrDif(L=0.2395) is 102.66 degs Angle of Force (L=0.2242) and UGrDif(L=0.2395) is 33.75 degs Angle of Force (L=0.2242) and DerCp (L=0.1133) is 77.61 degs Conical Intersection: SCoef= 0.29664967 EDif= -0.03553010 (' Scaled Projected Gradient of iVec State. ') 0.0033196441 0.0018107455 -0.0045486874 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0040863746 -0.0016505173 -0.0024824396 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0185503675 -0.0316613203 0.0468697743 0.0236638412 0.0062941911 0.0067502415 -0.0193544823 0.0344084625 -0.0455869373 -0.0206854185 -0.0181095381 -0.0159489984 -0.0016687780 -0.0013089753 0.0001915624 0.0052881962 0.0404632438 0.0215834802 -0.0026566274 -0.0009777070 0.0043381820 -0.0135742897 -0.0276739971 -0.0150435743 -0.0001311787 0.0003567087 0.0007937000 0.0031623509 -0.0019512965 0.0030836965 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 13:57:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003319644 -0.001810746 0.004548687 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.004086375 0.001650517 0.002482440 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.018550368 0.031661320 -0.046869774 32 6 -0.023663841 -0.006294191 -0.006750241 33 6 0.019354482 -0.034408463 0.045586937 34 6 0.020685419 0.018109538 0.015948998 35 1 0.001668778 0.001308975 -0.000191562 36 6 -0.005288196 -0.040463244 -0.021583480 37 1 0.002656627 0.000977707 -0.004338182 38 6 0.013574290 0.027673997 0.015043574 39 1 0.000131179 -0.000356709 -0.000793700 40 1 -0.003162351 0.001951296 -0.003083697 ------------------------------------------------------------------- Cartesian Forces: Max 0.046869774 RMS 0.010107321 Leave Link 716 at Tue Nov 17 13:57:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053648472 RMS 0.005033500 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00504 0.00526 0.00537 0.00541 0.00681 Eigenvalues --- 0.00854 0.01058 0.01099 0.01216 0.01637 Eigenvalues --- 0.01871 0.01985 0.02108 0.02244 0.02246 Eigenvalues --- 0.02841 0.03176 0.03485 0.03647 0.03689 Eigenvalues --- 0.03739 0.03915 0.04295 0.04344 0.04682 Eigenvalues --- 0.04789 0.04893 0.04942 0.04967 0.04974 Eigenvalues --- 0.05023 0.05129 0.05495 0.06139 0.06355 Eigenvalues --- 0.06519 0.07078 0.07443 0.08009 0.08107 Eigenvalues --- 0.08187 0.08303 0.08391 0.08391 0.08428 Eigenvalues --- 0.08490 0.08539 0.08729 0.08950 0.09263 Eigenvalues --- 0.12078 0.12177 0.12228 0.12260 0.12287 Eigenvalues --- 0.12320 0.12422 0.13341 0.14194 0.15305 Eigenvalues --- 0.15873 0.16008 0.16567 0.16677 0.19848 Eigenvalues --- 0.20356 0.21881 0.21903 0.21921 0.21930 Eigenvalues --- 0.22679 0.23491 0.23974 0.29548 0.29903 Eigenvalues --- 0.29996 0.30348 0.30401 0.30575 0.30632 Eigenvalues --- 0.30670 0.30765 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33660 0.34720 0.35299 Eigenvalues --- 0.36482 0.36491 0.36518 0.36595 0.40189 Eigenvalues --- 0.43187 0.47694 0.67318 2.095051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.76 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04348717 RMS(Int)= 0.00056976 Iteration 2 RMS(Cart)= 0.00117631 RMS(Int)= 0.00015999 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00015999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12396 -0.00001 0.00000 -0.00002 -0.00002 2.12394 R2 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R3 2.87652 0.00035 0.00000 -0.00052 -0.00046 2.87606 R4 2.80236 0.00110 0.00000 0.00081 0.00098 2.80335 R5 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 R6 2.12125 0.00000 0.00000 0.00001 0.00001 2.12126 R7 2.87865 0.00007 0.00000 0.00170 0.00160 2.88026 R8 2.12105 0.00000 0.00000 0.00000 0.00000 2.12106 R9 2.11956 0.00001 0.00000 0.00001 0.00001 2.11957 R10 2.87305 -0.00065 0.00000 0.00148 0.00136 2.87441 R11 2.12530 -0.00001 0.00000 -0.00001 -0.00001 2.12528 R12 2.11985 -0.00001 0.00000 -0.00001 -0.00001 2.11984 R13 2.87506 -0.00009 0.00000 0.00175 0.00164 2.87669 R14 2.11924 -0.00001 0.00000 -0.00001 -0.00001 2.11923 R15 2.12017 0.00001 0.00000 0.00003 0.00003 2.12020 R16 2.88141 -0.00078 0.00000 0.00200 0.00185 2.88326 R17 2.11929 0.00000 0.00000 0.00001 0.00001 2.11930 R18 2.11992 -0.00001 0.00000 -0.00003 -0.00003 2.11989 R19 2.86937 -0.00049 0.00000 0.00088 0.00077 2.87014 R20 2.12541 0.00001 0.00000 0.00002 0.00002 2.12543 R21 2.11993 0.00000 0.00000 0.00001 0.00001 2.11995 R22 2.87142 -0.00080 0.00000 0.00128 0.00118 2.87260 R23 2.11954 -0.00001 0.00000 -0.00001 -0.00001 2.11954 R24 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12095 R25 2.87207 -0.00049 0.00000 0.00065 0.00058 2.87265 R26 2.12060 -0.00001 0.00000 -0.00001 -0.00001 2.12059 R27 2.12127 0.00000 0.00000 0.00001 0.00001 2.12128 R28 2.87234 0.00014 0.00000 -0.00045 -0.00033 2.87200 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12413 0.00001 0.00000 0.00003 0.00003 2.12416 R31 2.81086 0.00042 0.00000 0.00085 0.00100 2.81186 R32 2.80323 -0.00709 0.00000 0.00954 0.00969 2.81292 R33 2.90455 -0.05365 0.00000 -0.02185 -0.02173 2.88282 R34 2.67508 -0.02901 0.00000 -0.02237 -0.02223 2.65285 R35 2.02867 0.00027 0.00000 0.00006 0.00006 2.02873 R36 2.77360 -0.00118 0.00000 0.00120 0.00122 2.77482 R37 2.03688 0.00017 0.00000 -0.00102 -0.00102 2.03586 R38 2.66174 -0.00778 0.00000 0.00646 0.00642 2.66816 R39 2.02690 0.00067 0.00000 0.00047 0.00047 2.02738 R40 2.90655 -0.03938 0.00000 -0.01803 -0.01813 2.88842 R41 2.02782 0.00061 0.00000 0.00020 0.00020 2.02802 A1 1.87872 0.00012 0.00000 0.00288 0.00288 1.88160 A2 1.89070 -0.00083 0.00000 -0.00152 -0.00165 1.88905 A3 1.91919 0.00004 0.00000 0.00112 0.00107 1.92026 A4 1.92983 0.00034 0.00000 0.00904 0.00905 1.93889 A5 1.94553 -0.00049 0.00000 0.00666 0.00658 1.95211 A6 1.89914 0.00080 0.00000 -0.01805 -0.01792 1.88121 A7 1.90061 0.00033 0.00000 -0.00142 -0.00143 1.89918 A8 1.89613 0.00031 0.00000 0.00537 0.00548 1.90161 A9 1.95913 -0.00100 0.00000 -0.00834 -0.00853 1.95060 A10 1.87477 -0.00016 0.00000 0.00119 0.00116 1.87594 A11 1.90920 0.00051 0.00000 -0.00040 -0.00030 1.90890 A12 1.92195 0.00004 0.00000 0.00397 0.00396 1.92591 A13 1.90427 -0.00027 0.00000 -0.00263 -0.00272 1.90155 A14 1.91077 0.00032 0.00000 0.00065 0.00065 1.91142 A15 1.96538 -0.00005 0.00000 0.00367 0.00382 1.96920 A16 1.87073 -0.00001 0.00000 0.00017 0.00020 1.87093 A17 1.90509 0.00004 0.00000 -0.00362 -0.00370 1.90139 A18 1.90521 -0.00003 0.00000 0.00157 0.00155 1.90676 A19 1.90356 -0.00024 0.00000 0.00124 0.00128 1.90484 A20 1.90003 -0.00001 0.00000 -0.00058 -0.00041 1.89962 A21 1.97878 0.00043 0.00000 -0.00039 -0.00074 1.97804 A22 1.86228 0.00007 0.00000 -0.00073 -0.00079 1.86150 A23 1.91156 -0.00041 0.00000 0.00048 0.00054 1.91210 A24 1.90402 0.00014 0.00000 -0.00005 0.00010 1.90412 A25 1.89655 0.00102 0.00000 -0.00260 -0.00248 1.89407 A26 1.92688 0.00057 0.00000 0.00008 0.00000 1.92687 A27 1.96780 -0.00264 0.00000 0.00566 0.00559 1.97339 A28 1.86286 -0.00041 0.00000 -0.00091 -0.00092 1.86194 A29 1.89218 0.00087 0.00000 -0.00297 -0.00287 1.88931 A30 1.91417 0.00071 0.00000 0.00028 0.00023 1.91441 A31 1.90552 0.00095 0.00000 -0.00132 -0.00118 1.90435 A32 1.90432 0.00013 0.00000 0.00063 0.00090 1.90523 A33 1.96347 -0.00175 0.00000 0.00266 0.00196 1.96543 A34 1.86150 -0.00027 0.00000 -0.00128 -0.00139 1.86011 A35 1.90457 0.00073 0.00000 -0.00118 -0.00087 1.90369 A36 1.92162 0.00029 0.00000 0.00026 0.00037 1.92199 A37 1.89561 0.00002 0.00000 -0.00212 -0.00231 1.89331 A38 1.92139 0.00052 0.00000 0.00157 0.00160 1.92299 A39 1.97392 -0.00090 0.00000 0.00134 0.00160 1.97551 A40 1.86514 -0.00014 0.00000 -0.00012 -0.00008 1.86506 A41 1.88732 -0.00017 0.00000 -0.00077 -0.00079 1.88653 A42 1.91685 0.00068 0.00000 -0.00005 -0.00020 1.91665 A43 1.93499 0.00043 0.00000 0.00486 0.00482 1.93982 A44 1.88598 -0.00030 0.00000 -0.00368 -0.00349 1.88249 A45 1.94182 -0.00023 0.00000 -0.00304 -0.00335 1.93847 A46 1.87226 -0.00002 0.00000 0.00029 0.00026 1.87251 A47 1.93636 0.00028 0.00000 0.00437 0.00458 1.94094 A48 1.88977 -0.00018 0.00000 -0.00311 -0.00317 1.88661 A49 1.90082 0.00072 0.00000 -0.00358 -0.00368 1.89714 A50 1.94379 -0.00003 0.00000 0.00738 0.00750 1.95130 A51 1.92906 -0.00115 0.00000 -0.00823 -0.00836 1.92070 A52 1.88035 -0.00018 0.00000 0.00109 0.00108 1.88144 A53 1.88354 -0.00007 0.00000 -0.00424 -0.00414 1.87940 A54 1.92446 0.00073 0.00000 0.00732 0.00724 1.93170 A55 1.92339 0.00008 0.00000 0.00345 0.00338 1.92676 A56 1.91005 -0.00014 0.00000 0.00337 0.00312 1.91317 A57 1.86777 0.00016 0.00000 -0.01640 -0.01588 1.85189 A58 1.88558 0.00001 0.00000 0.00305 0.00310 1.88868 A59 1.94826 -0.00045 0.00000 0.00547 0.00538 1.95363 A60 1.92888 0.00034 0.00000 0.00107 0.00084 1.92971 A61 2.08094 -0.00169 0.00000 0.00306 0.00253 2.08347 A62 2.10845 -0.00656 0.00000 0.00960 0.00860 2.11705 A63 2.05691 0.00870 0.00000 0.00487 0.00429 2.06119 A64 2.03464 -0.00405 0.00000 -0.00356 -0.00346 2.03119 A65 2.10887 0.00054 0.00000 -0.00461 -0.00468 2.10419 A66 2.13806 0.00349 0.00000 0.00856 0.00851 2.14656 A67 1.43739 -0.00203 0.00000 -0.00137 -0.00137 1.43601 A68 2.03230 0.00218 0.00000 0.01337 0.01318 2.04547 A69 2.04831 0.00529 0.00000 0.01942 0.01915 2.06747 A70 1.97772 0.00153 0.00000 0.00297 0.00290 1.98062 A71 2.15207 -0.00081 0.00000 0.00009 0.00012 2.15219 A72 2.15339 -0.00073 0.00000 -0.00306 -0.00303 2.15036 A73 2.02330 0.00733 0.00000 0.02298 0.02267 2.04597 A74 2.13595 -0.00225 0.00000 -0.01308 -0.01372 2.12224 A75 2.12146 -0.00506 0.00000 -0.00594 -0.00658 2.11488 A76 2.14591 0.00175 0.00000 0.00253 0.00284 2.14874 A77 2.09805 0.00300 0.00000 -0.00208 -0.00221 2.09584 A78 2.01425 -0.00434 0.00000 -0.00295 -0.00318 2.01107 D1 2.88860 0.00011 0.00000 -0.01059 -0.01060 2.87800 D2 0.85177 -0.00006 0.00000 -0.01420 -0.01423 0.83753 D3 -1.27790 0.00033 0.00000 -0.01748 -0.01743 -1.29533 D4 0.83378 0.00027 0.00000 -0.01834 -0.01832 0.81546 D5 -1.20306 0.00010 0.00000 -0.02195 -0.02195 -1.22501 D6 2.95046 0.00048 0.00000 -0.02523 -0.02514 2.92531 D7 -1.30849 0.00013 0.00000 -0.02049 -0.02036 -1.32885 D8 2.93786 -0.00004 0.00000 -0.02409 -0.02399 2.91386 D9 0.80819 0.00035 0.00000 -0.02738 -0.02719 0.78100 D10 0.34915 -0.00026 0.00000 0.02376 0.02383 0.37297 D11 -3.04178 0.00120 0.00000 0.01106 0.01111 -3.03066 D12 2.43129 -0.00040 0.00000 0.03234 0.03238 2.46367 D13 -0.95963 0.00105 0.00000 0.01964 0.01967 -0.93997 D14 -1.71911 0.00025 0.00000 0.03576 0.03578 -1.68333 D15 1.17316 0.00170 0.00000 0.02306 0.02307 1.19622 D16 0.44726 -0.00020 0.00000 0.01907 0.01908 0.46634 D17 2.48952 -0.00019 0.00000 0.01815 0.01813 2.50765 D18 -1.67085 -0.00003 0.00000 0.02308 0.02316 -1.64768 D19 2.55900 -0.00009 0.00000 0.01153 0.01153 2.57053 D20 -1.68193 -0.00008 0.00000 0.01061 0.01058 -1.67134 D21 0.44090 0.00009 0.00000 0.01554 0.01561 0.45651 D22 -1.66765 0.00005 0.00000 0.01509 0.01512 -1.65252 D23 0.37462 0.00006 0.00000 0.01417 0.01417 0.38879 D24 2.49744 0.00023 0.00000 0.01910 0.01920 2.51664 D25 0.85075 -0.00035 0.00000 -0.00894 -0.00898 0.84177 D26 -1.17498 -0.00030 0.00000 -0.00842 -0.00852 -1.18350 D27 2.98559 -0.00075 0.00000 -0.00768 -0.00786 2.97772 D28 -1.26689 0.00000 0.00000 -0.00550 -0.00546 -1.27235 D29 2.99057 0.00005 0.00000 -0.00499 -0.00500 2.98557 D30 0.86795 -0.00040 0.00000 -0.00424 -0.00434 0.86361 D31 2.97672 0.00001 0.00000 -0.00455 -0.00448 2.97224 D32 0.95099 0.00006 0.00000 -0.00403 -0.00402 0.94697 D33 -1.17163 -0.00040 0.00000 -0.00329 -0.00336 -1.17499 D34 1.44529 0.00043 0.00000 -0.01507 -0.01497 1.43032 D35 -0.59215 0.00000 0.00000 -0.01249 -0.01241 -0.60455 D36 -2.73985 0.00055 0.00000 -0.01697 -0.01673 -2.75658 D37 -2.70750 0.00012 0.00000 -0.01338 -0.01344 -2.72094 D38 1.53824 -0.00031 0.00000 -0.01080 -0.01087 1.52737 D39 -0.60946 0.00024 0.00000 -0.01529 -0.01520 -0.62466 D40 -0.67510 0.00005 0.00000 -0.01402 -0.01402 -0.68912 D41 -2.71253 -0.00038 0.00000 -0.01144 -0.01146 -2.72399 D42 1.42295 0.00017 0.00000 -0.01593 -0.01579 1.40716 D43 -2.70508 -0.00042 0.00000 0.00878 0.00856 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0.79686 -0.00040 0.00000 -0.01142 -0.01153 0.78533 D63 2.86919 -0.00094 0.00000 -0.01929 -0.01948 2.84972 D64 2.93302 0.00022 0.00000 -0.00995 -0.01003 2.92299 D65 -1.30305 0.00025 0.00000 -0.00906 -0.00910 -1.31214 D66 0.76929 -0.00029 0.00000 -0.01694 -0.01705 0.75224 D67 0.90372 0.00011 0.00000 -0.00934 -0.00939 0.89434 D68 2.95084 0.00014 0.00000 -0.00845 -0.00845 2.94239 D69 -1.26001 -0.00040 0.00000 -0.01633 -0.01640 -1.27641 D70 0.65333 0.00051 0.00000 0.03440 0.03429 0.68762 D71 2.72459 0.00073 0.00000 0.03793 0.03782 2.76242 D72 -1.41303 0.00083 0.00000 0.04664 0.04640 -1.36663 D73 -1.50963 -0.00008 0.00000 0.02715 0.02714 -1.48249 D74 0.56163 0.00014 0.00000 0.03068 0.03067 0.59231 D75 2.70720 0.00024 0.00000 0.03938 0.03925 2.74644 D76 2.72339 -0.00011 0.00000 0.02617 0.02613 2.74952 D77 -1.48853 0.00011 0.00000 0.02970 0.02966 -1.45887 D78 0.65703 0.00021 0.00000 0.03841 0.03824 0.69526 D79 2.90615 0.00034 0.00000 -0.04498 -0.04494 2.86121 D80 -1.30592 0.00032 0.00000 -0.03710 -0.03715 -1.34307 D81 0.78463 0.00074 0.00000 -0.04349 -0.04361 0.74102 D82 0.82928 0.00016 0.00000 -0.03330 -0.03328 0.79600 D83 2.90039 0.00014 0.00000 -0.02543 -0.02548 2.87491 D84 -1.29224 0.00056 0.00000 -0.03181 -0.03195 -1.32419 D85 -1.22026 0.00001 0.00000 -0.03620 -0.03618 -1.25644 D86 0.85085 -0.00001 0.00000 -0.02832 -0.02838 0.82247 D87 2.94140 0.00041 0.00000 -0.03471 -0.03485 2.90655 D88 1.32058 0.00167 0.00000 0.01892 0.01913 1.33970 D89 -1.52642 -0.00156 0.00000 -0.05015 -0.05008 -1.57650 D90 -0.78519 0.00173 0.00000 0.02199 0.02203 -0.76316 D91 2.65100 -0.00149 0.00000 -0.04709 -0.04718 2.60382 D92 -2.88419 0.00179 0.00000 0.01376 0.01392 -2.87027 D93 0.55200 -0.00144 0.00000 -0.05531 -0.05529 0.49671 D94 2.71819 -0.00446 0.00000 -0.08658 -0.08649 2.63170 D95 -0.36390 -0.00427 0.00000 -0.09420 -0.09408 -0.45798 D96 -0.70935 -0.00383 0.00000 -0.01873 -0.01875 -0.72810 D97 2.49175 -0.00364 0.00000 -0.02635 -0.02634 2.46541 D98 -2.14050 -0.00265 0.00000 0.06618 0.06652 -2.07398 D99 -0.10167 0.00251 0.00000 0.08864 0.08886 -0.01281 D100 1.29175 -0.00417 0.00000 -0.00165 -0.00153 1.29022 D101 -2.95261 0.00099 0.00000 0.02081 0.02081 -2.93180 D102 -0.10478 -0.00332 0.00000 -0.00107 -0.00102 -0.10580 D103 3.03673 -0.00184 0.00000 0.00447 0.00447 3.04120 D104 2.97623 -0.00363 0.00000 0.00618 0.00627 2.98250 D105 -0.16544 -0.00215 0.00000 0.01172 0.01176 -0.15368 D106 -1.32903 0.00068 0.00000 0.01892 0.01879 -1.31024 D107 1.88702 0.00054 0.00000 -0.04053 -0.04054 1.84648 D108 2.93173 -0.00129 0.00000 0.00252 0.00239 2.93412 D109 -0.13540 -0.00142 0.00000 -0.05693 -0.05695 -0.19234 D110 2.96815 0.00112 0.00000 0.01056 0.01053 2.97868 D111 0.06489 -0.00119 0.00000 0.02263 0.02260 0.08749 D112 -0.17336 -0.00036 0.00000 0.00501 0.00504 -0.16832 D113 -3.07662 -0.00267 0.00000 0.01709 0.01711 -3.05951 D114 -2.06866 -0.00567 0.00000 -0.02406 -0.02429 -2.09294 D115 0.84164 -0.00357 0.00000 -0.03509 -0.03521 0.80643 D116 0.99914 -0.00541 0.00000 0.03451 0.03444 1.03359 D117 -2.37374 -0.00331 0.00000 0.02348 0.02352 -2.35022 Item Value Threshold Converged? Maximum Force 0.053648 0.000450 NO RMS Force 0.005033 0.000300 NO Maximum Displacement 0.270982 0.001800 NO RMS Displacement 0.043648 0.001200 NO Predicted change in Energy=-3.321048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 13:57:55 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507372 1.596593 1.867256 2 1 0 -0.754235 0.560149 1.509372 3 1 0 -1.355700 1.947231 2.517215 4 6 0 -0.343258 2.494462 0.649381 5 1 0 -0.373267 3.565598 0.982730 6 1 0 -1.211875 2.332256 -0.042893 7 6 0 0.970049 2.227512 -0.076599 8 1 0 1.283745 1.167090 0.115531 9 1 0 0.814878 2.332232 -1.182495 10 6 0 2.087832 3.160527 0.363515 11 1 0 2.123671 3.188649 1.487243 12 1 0 1.845639 4.201695 0.023394 13 6 0 3.453340 2.763970 -0.180054 14 1 0 3.546639 3.153475 -1.227541 15 1 0 3.540025 1.647127 -0.242831 16 6 0 4.609876 3.323854 0.642677 17 1 0 5.516634 3.412385 -0.011295 18 1 0 4.354094 4.363485 0.977592 19 6 0 4.946412 2.456194 1.842969 20 1 0 4.011900 1.922927 2.170583 21 1 0 5.687631 1.665520 1.553267 22 6 0 5.476043 3.250386 3.025973 23 1 0 6.517778 3.618285 2.832456 24 1 0 4.822011 4.153336 3.154886 25 6 0 5.410372 2.433195 4.306097 26 1 0 5.695017 1.373413 4.071368 27 1 0 6.124830 2.816453 5.082466 28 6 0 3.989043 2.421058 4.844116 29 1 0 3.864609 1.601353 5.604105 30 1 0 3.767108 3.402086 5.345945 31 6 0 3.102988 2.224940 3.664922 32 6 0 2.975963 0.868770 3.064588 33 6 0 2.553224 3.412263 2.880545 34 6 0 1.754235 0.575877 2.438232 35 1 0 3.769855 0.152564 3.161063 36 6 0 1.267859 2.849169 3.312833 37 1 0 2.823739 4.396953 3.223829 38 6 0 0.782283 1.587103 2.600317 39 1 0 1.573843 -0.330555 1.893412 40 1 0 0.684020 3.309737 4.086606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123939 0.000000 3 H 1.124747 1.817005 0.000000 4 C 1.521946 2.156398 2.193925 0.000000 5 H 2.162718 3.074933 2.436992 1.122210 0.000000 6 H 2.164762 2.399859 2.592891 1.122520 1.810055 7 C 2.521785 2.875510 3.495073 1.524166 2.171900 8 H 2.541872 2.542545 3.652859 2.166576 3.041474 9 H 3.404481 3.584486 4.306680 2.173331 2.760630 10 C 3.382633 4.018992 4.238918 2.536840 2.569926 11 H 3.098618 3.897671 3.835099 2.696228 2.575135 12 H 3.965229 4.714693 4.642233 2.845659 2.499698 13 C 4.608848 5.041297 5.573975 3.895478 4.078920 14 H 5.332603 5.719576 6.285790 4.369031 4.518939 15 H 4.564695 4.763655 5.628148 4.073562 4.527293 16 C 5.537982 6.096139 6.402897 5.022098 5.000579 17 H 6.566178 7.054890 7.467866 5.968032 5.975156 18 H 5.664013 6.390867 6.388307 5.066170 4.794224 19 C 5.521165 6.016947 6.358481 5.422797 5.501797 20 H 4.541181 5.001041 5.378837 4.648453 4.831051 21 H 6.203337 6.536161 7.114567 6.154329 6.377326 22 C 6.314975 6.953691 6.973505 6.331183 6.203920 23 H 7.373709 7.999057 8.055027 7.287154 7.135178 24 H 6.049566 6.834707 6.590724 5.975736 5.661679 25 C 6.455040 7.023700 7.015412 6.817594 6.765914 26 H 6.586163 6.986993 7.242739 7.030470 7.153281 27 H 7.470725 8.073378 7.955777 7.848062 7.719735 28 C 5.455198 6.089514 5.848527 6.030756 5.937173 29 H 5.751372 6.259765 6.074549 6.561484 6.570765 30 H 5.799333 6.575594 6.030048 6.306869 6.017232 31 C 4.081804 4.721874 4.612403 4.587237 4.590846 32 C 3.754591 4.053186 4.497333 4.415124 4.777484 33 C 3.700089 4.577549 4.190228 3.769622 3.491354 34 C 2.546123 2.674967 3.399787 3.358635 3.947554 35 H 4.696150 4.833384 5.468701 5.358240 5.793047 36 C 2.609614 3.546963 2.886098 3.132968 2.938697 37 H 4.558356 5.519269 4.895728 4.503013 3.991806 38 C 1.483468 2.146085 2.169694 2.428228 2.804696 39 H 2.836553 2.522060 3.762933 3.633676 4.449784 40 H 3.046275 4.033726 2.912022 3.678925 3.288976 6 7 8 9 10 6 H 0.000000 7 C 2.184697 0.000000 8 H 2.758774 1.122414 0.000000 9 H 2.325171 1.121629 1.806174 0.000000 10 C 3.426262 1.521071 2.163757 2.167171 0.000000 11 H 3.768368 2.168001 2.583364 3.094171 1.124651 12 H 3.584354 2.161956 3.087562 2.451842 1.121771 13 C 4.687155 2.542681 2.710081 2.855305 1.522280 14 H 4.972047 2.969999 3.297007 2.852891 2.158617 15 H 4.805199 2.639935 2.334451 2.962898 2.183323 16 C 5.945255 3.868807 3.999083 4.326266 2.542698 17 H 6.814728 4.698896 4.793202 4.964368 3.458410 18 H 6.012262 4.138292 4.515211 4.617143 2.638208 19 C 6.441766 4.421369 4.249819 5.122341 3.294898 20 H 5.688133 3.794135 3.498194 4.650981 2.915337 21 H 7.113048 5.022736 4.659370 5.627844 4.075427 22 C 7.415467 5.565627 5.512364 6.346706 4.310073 23 H 8.346798 6.416709 6.386325 7.092026 5.092115 24 H 7.067525 5.384134 5.538472 6.179515 4.031520 25 C 7.923261 6.242340 6.016056 7.159149 5.206942 26 H 8.096400 6.345111 5.928789 7.234513 5.473000 27 H 8.962756 7.316732 7.129302 8.226773 6.219665 28 C 7.137247 5.776264 5.590223 6.811994 4.923130 29 H 7.628466 6.406321 6.080616 7.476161 5.749064 30 H 7.414471 6.213465 6.206411 7.244362 5.263357 31 C 5.690119 4.306787 4.126363 5.361382 3.578429 32 C 5.416292 3.966979 3.413141 4.984950 3.651947 33 C 4.887624 3.557355 3.781227 4.549352 2.572042 34 C 4.247194 3.109215 2.442506 4.132413 3.331088 35 H 6.311421 4.756761 4.060206 5.687649 4.438842 36 C 4.204424 3.458814 3.612809 4.547570 3.076975 37 H 5.587542 4.362965 4.739738 5.264436 3.201829 38 C 3.393888 2.758850 2.569443 3.855638 3.030413 39 H 4.312779 3.284693 2.342639 4.138558 3.846091 40 H 4.647865 4.311067 4.551928 5.360603 3.981753 11 12 13 14 15 11 H 0.000000 12 H 1.801782 0.000000 13 C 2.174454 2.166366 0.000000 14 H 3.065311 2.357330 1.121449 0.000000 15 H 2.715788 3.076952 1.121960 1.799661 0.000000 16 C 2.629218 2.965657 1.525756 2.158059 2.177181 17 H 3.715895 3.755052 2.169356 2.329628 2.660212 18 H 2.571920 2.688682 2.170241 2.641726 3.087189 19 C 2.937839 3.996551 2.533104 3.445809 2.642551 20 H 2.373692 3.807347 2.558288 3.643895 2.474531 21 H 3.876350 4.851143 3.033653 3.811922 2.799735 22 C 3.689160 4.806277 3.821850 4.671657 4.123553 23 H 4.615448 5.482707 4.381307 5.052454 4.712734 24 H 3.315523 4.320575 3.863343 4.672469 4.412375 25 C 4.395345 5.846064 4.905603 5.883321 4.980849 26 H 4.767315 6.261228 5.003334 5.988538 4.830241 27 H 5.391978 6.769385 5.902011 6.824723 6.033849 28 C 3.916300 5.568143 5.064273 6.131654 5.165039 29 H 4.743303 6.479379 5.914162 7.012958 5.856117 30 H 4.199526 5.714977 5.571562 6.581879 5.862241 31 C 2.574895 4.330036 3.898351 4.999520 3.974344 32 C 2.931937 4.651331 3.787793 4.895704 3.444275 33 C 1.475062 3.047488 3.255420 4.234408 3.720882 34 C 2.804895 4.357333 3.811841 4.826449 3.394808 35 H 3.837891 5.472023 4.252375 5.321197 3.724653 36 C 2.044612 3.603272 4.121146 5.089248 4.387527 37 H 2.228413 3.352251 3.827460 4.677983 4.482449 38 C 2.367108 3.821956 4.031132 4.974704 3.961343 39 H 3.584979 4.910410 4.172272 5.076488 3.512924 40 H 2.973877 4.319102 5.115797 6.038143 5.446565 16 17 18 19 20 16 C 0.000000 17 H 1.121485 0.000000 18 H 1.121796 1.798329 0.000000 19 C 1.518813 2.162811 2.176575 0.000000 20 H 2.157468 3.040280 2.738001 1.124730 0.000000 21 H 2.177338 2.351305 3.064105 1.121828 1.804275 22 C 2.536876 3.041856 2.587204 1.520115 2.153498 23 H 2.919231 3.021855 2.945739 2.190600 3.097053 24 H 2.654097 3.325088 2.236900 2.148695 2.569018 25 C 3.854182 4.428317 3.990075 2.506549 2.603175 26 H 4.091170 4.566987 4.506668 2.588162 2.597658 27 H 4.718503 5.164441 4.730625 3.465948 3.707010 28 C 4.341954 5.185681 4.342384 3.150345 2.719639 29 H 5.304545 6.127132 5.410508 4.005894 3.451691 30 H 4.778818 5.635687 4.511247 3.815273 3.511518 31 C 3.551378 4.555248 3.655186 2.602153 1.774932 32 C 3.816118 4.731389 4.297421 2.809793 1.727327 33 C 3.040672 4.140596 2.787326 2.778126 2.202250 34 C 4.350871 5.310518 4.820654 3.752322 2.642580 35 H 4.135817 4.872528 4.779198 2.903165 2.042993 36 C 4.303968 5.423941 4.155882 3.980790 3.113266 37 H 3.317254 4.322857 2.718215 3.190465 2.939705 38 C 4.636715 5.706685 4.806180 4.320749 3.275344 39 H 4.912895 5.760478 5.531955 4.375241 3.331535 40 H 5.222374 6.336994 4.924002 4.891874 4.082790 21 22 23 24 25 21 H 0.000000 22 C 2.173806 0.000000 23 H 2.477652 1.121610 0.000000 24 H 3.082808 1.122361 1.807171 0.000000 25 C 2.871284 1.520143 2.191439 2.151823 0.000000 26 H 2.534997 2.159590 2.692822 3.054513 1.122167 27 H 3.737785 2.199634 2.420721 2.683311 1.122535 28 C 3.779646 2.490904 3.445959 2.558930 1.519799 29 H 4.442613 3.458728 4.334670 3.664411 2.183156 30 H 4.592219 2.885436 3.732366 2.545179 2.172637 31 C 3.384141 2.662928 3.780899 2.633227 2.403850 32 C 3.205003 3.453113 4.489786 3.768875 3.148829 33 C 3.825871 2.930909 3.970195 2.402467 3.339772 34 C 4.176372 4.620638 5.665951 4.766870 4.506206 35 H 2.924364 3.539185 4.435119 4.136815 3.033756 36 C 4.902192 4.236990 5.327660 3.789168 4.280190 37 H 4.295740 2.896288 3.795448 2.014248 3.423204 38 C 5.016463 4.997908 6.088965 4.817935 5.004475 39 H 4.585113 5.415995 6.396689 5.678661 5.308326 40 H 5.844431 4.908355 5.975017 4.324665 4.811955 26 27 28 29 30 26 H 0.000000 27 H 1.813677 0.000000 28 C 2.145938 2.185116 0.000000 29 H 2.398256 2.618620 1.124714 0.000000 30 H 3.075207 2.443612 1.124057 1.821756 0.000000 31 C 2.758425 3.389815 1.487970 2.174708 2.156981 32 C 2.943047 4.216713 2.569563 2.788461 3.499742 33 C 3.930119 4.237903 2.626724 3.523763 2.748057 34 C 4.339696 5.578015 3.766609 3.940562 4.527020 35 H 2.454664 4.041534 2.833156 2.841904 3.915751 36 C 4.727892 5.169414 3.151659 3.681044 3.268870 37 H 4.254922 4.104841 2.808457 3.816347 2.526476 38 C 5.132700 6.017904 4.001678 4.303914 4.443177 39 H 4.962970 6.386330 4.702257 4.769604 5.537419 40 H 5.372120 5.553150 3.505246 3.916315 3.331650 31 32 33 34 35 31 C 0.000000 32 C 1.488534 0.000000 33 C 1.525525 2.584945 0.000000 34 C 2.458315 1.403826 2.979784 0.000000 35 H 2.234575 1.073556 3.490633 2.182751 0.000000 36 C 1.970109 2.627019 1.468370 2.483817 3.681671 37 H 2.233873 3.535055 1.077329 4.044951 4.349013 38 C 2.631709 2.354524 2.558509 1.411929 3.361239 39 H 3.465124 2.185400 3.992781 1.072841 2.581243 40 H 2.684401 3.500835 2.226885 3.366970 4.510737 36 37 38 39 40 36 C 0.000000 37 H 2.196434 0.000000 38 C 1.528487 3.528678 0.000000 39 H 3.495572 5.067700 2.191733 0.000000 40 H 1.073180 2.550455 2.277318 4.342074 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8851039 0.4791715 0.3686494 Leave Link 202 at Tue Nov 17 13:57:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 13:57:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 575.548152981 ECS= 6.446524019 EG= 0.748523767 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 582.743200768 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.1830522761 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 Leave Link 301 at Tue Nov 17 13:57:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 13:57:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:57:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 13:57:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.233615455136260 DIIS: error= 6.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.233615455136260 IErMin= 1 ErrMin= 6.02D-03 ErrMax= 6.02D-03 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.09D-04 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.227486323770222 Delta-E= -0.006129131366 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.227486323770222 IErMin= 2 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: -0.511D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D+00 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.31D-04 MaxDP=8.46D-03 DE=-6.13D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.226030275388212 Delta-E= -0.001456048382 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.226030275388212 IErMin= 3 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 2.56D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.184D+00-0.688D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D+00-0.686D+00 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=3.02D-03 DE=-1.46D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.225897544188797 Delta-E= -0.000132731199 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.225897544188797 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.240D-01 0.115D+00-0.447D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.240D-01 0.115D+00-0.447D+00 0.136D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.93D-03 DE=-1.33D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.225864883765667 Delta-E= -0.000032660423 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.225864883765667 IErMin= 5 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.14D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.453D-03-0.616D-02 0.110D+00-0.102D+01 0.191D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.452D-03-0.616D-02 0.110D+00-0.102D+01 0.191D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=2.40D-03 DE=-3.27D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.225836567765668 Delta-E= -0.000028316000 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.225836567765668 IErMin= 6 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 1.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.228D-01-0.878D-01 0.226D+00-0.367D+00-0.248D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.228D-01-0.877D-01 0.226D+00-0.367D+00-0.248D+00 0.145D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.90D-03 DE=-2.83D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.225819321405083 Delta-E= -0.000017246361 Rises=F Damp=F DIIS: error= 9.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.225819321405083 IErMin= 7 ErrMin= 9.07D-05 ErrMax= 9.07D-05 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 6.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.537D-01 0.135D+00-0.117D+00-0.344D+00-0.280D+00 Coeff-Com: 0.165D+01 Coeff: 0.141D-01-0.537D-01 0.135D+00-0.117D+00-0.344D+00-0.280D+00 Coeff: 0.165D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.44D-03 DE=-1.72D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.225803592811758 Delta-E= -0.000015728593 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.225803592811758 IErMin= 8 ErrMin= 6.22D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 4.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-02-0.372D-01 0.105D+00-0.208D+00 0.165D+00-0.508D+00 Coeff-Com: 0.484D+00 0.990D+00 Coeff: 0.936D-02-0.372D-01 0.105D+00-0.208D+00 0.165D+00-0.508D+00 Coeff: 0.484D+00 0.990D+00 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=1.24D-03 DE=-1.57D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.225797451946278 Delta-E= -0.000006140865 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.225797451946278 IErMin= 9 ErrMin= 4.38D-05 ErrMax= 4.38D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.997D-02 0.179D-01 0.462D-02-0.879D-02 0.290D-02 Coeff-Com: -0.582D+00 0.362D-01 0.154D+01 Coeff: 0.274D-02-0.997D-02 0.179D-01 0.462D-02-0.879D-02 0.290D-02 Coeff: -0.582D+00 0.362D-01 0.154D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.11D-03 DE=-6.14D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.225791605091104 Delta-E= -0.000005846855 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.225791605091104 IErMin=10 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-02-0.178D-01 0.393D-01-0.550D-01 0.478D-01 0.103D-01 Coeff-Com: -0.304D+00-0.234D+00 0.996D+00 0.512D+00 Coeff: 0.480D-02-0.178D-01 0.393D-01-0.550D-01 0.478D-01 0.103D-01 Coeff: -0.304D+00-0.234D+00 0.996D+00 0.512D+00 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.83D-04 DE=-5.85D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.225790803252153 Delta-E= -0.000000801839 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.225790803252153 IErMin=11 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.831D-02-0.199D-01 0.217D-01 0.159D-01-0.827D-02 Coeff-Com: 0.118D+00-0.223D-01-0.714D+00 0.666D-01 0.154D+01 Coeff: -0.219D-02 0.831D-02-0.199D-01 0.217D-01 0.159D-01-0.827D-02 Coeff: 0.118D+00-0.223D-01-0.714D+00 0.666D-01 0.154D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=8.99D-04 DE=-8.02D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.225789883099424 Delta-E= -0.000000920153 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.225789883099424 IErMin=12 ErrMin= 9.76D-06 ErrMax= 9.76D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.358D-03-0.630D-04-0.126D-01 0.328D-01-0.101D-01 Coeff-Com: 0.751D-01 0.294D-02-0.428D+00-0.108D+00 0.879D+00 0.569D+00 Coeff: -0.827D-04 0.358D-03-0.630D-04-0.126D-01 0.328D-01-0.101D-01 Coeff: 0.751D-01 0.294D-02-0.428D+00-0.108D+00 0.879D+00 0.569D+00 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=1.22D-04 DE=-9.20D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.225789778681360 Delta-E= -0.000000104418 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.225789778681360 IErMin=13 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.193D-02 0.470D-02-0.815D-02 0.713D-02 0.255D-02 Coeff-Com: -0.277D-01-0.145D-01 0.186D+00 0.501D-01-0.691D+00-0.148D+00 Coeff-Com: 0.164D+01 Coeff: 0.501D-03-0.193D-02 0.470D-02-0.815D-02 0.713D-02 0.255D-02 Coeff: -0.277D-01-0.145D-01 0.186D+00 0.501D-01-0.691D+00-0.148D+00 Coeff: 0.164D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.59D-04 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.225789716982490 Delta-E= -0.000000061699 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.225789716982490 IErMin=14 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.154D-02 0.369D-02-0.606D-02 0.431D-02 0.213D-02 Coeff-Com: -0.184D-01-0.962D-02 0.128D+00 0.360D-01-0.444D+00-0.165D+00 Coeff-Com: 0.999D+00 0.471D+00 Coeff: 0.415D-03-0.154D-02 0.369D-02-0.606D-02 0.431D-02 0.213D-02 Coeff: -0.184D-01-0.962D-02 0.128D+00 0.360D-01-0.444D+00-0.165D+00 Coeff: 0.999D+00 0.471D+00 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.24D-05 DE=-6.17D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.225789712821666 Delta-E= -0.000000004161 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.225789712821666 IErMin=15 ErrMin= 9.93D-07 ErrMax= 9.93D-07 EMaxC= 1.00D-01 BMatC= 7.72D-11 BMatP= 9.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.693D-03-0.158D-02 0.186D-02-0.107D-02-0.289D-03 Coeff-Com: 0.668D-02 0.229D-02-0.368D-01-0.113D-01 0.143D+00 0.516D-01 Coeff-Com: -0.462D+00-0.118D+00 0.142D+01 Coeff: -0.186D-03 0.693D-03-0.158D-02 0.186D-02-0.107D-02-0.289D-03 Coeff: 0.668D-02 0.229D-02-0.368D-01-0.113D-01 0.143D+00 0.516D-01 Coeff: -0.462D+00-0.118D+00 0.142D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.02D-05 DE=-4.16D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.225789711847369 Delta-E= -0.000000000974 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.225789711847369 IErMin=16 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 7.80D-12 BMatP= 7.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-04-0.113D-03 0.275D-03-0.196D-03-0.257D-03 0.358D-04 Coeff-Com: -0.465D-03 0.992D-04 0.258D-02 0.379D-03-0.803D-02-0.415D-02 Coeff-Com: 0.405D-01 0.110D-01-0.311D+00 0.127D+01 Coeff: 0.292D-04-0.113D-03 0.275D-03-0.196D-03-0.257D-03 0.358D-04 Coeff: -0.465D-03 0.992D-04 0.258D-02 0.379D-03-0.803D-02-0.415D-02 Coeff: 0.405D-01 0.110D-01-0.311D+00 0.127D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.19D-06 DE=-9.74D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.225789711794960 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.225789711794960 IErMin=17 ErrMin= 9.06D-08 ErrMax= 9.06D-08 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 7.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05 0.108D-04-0.324D-04 0.680D-04-0.435D-04 0.449D-04 Coeff-Com: -0.377D-03-0.122D-03 0.202D-02 0.671D-03-0.766D-02-0.253D-02 Coeff-Com: 0.212D-01 0.579D-02-0.446D-01-0.344D+00 0.137D+01 Coeff: -0.285D-05 0.108D-04-0.324D-04 0.680D-04-0.435D-04 0.449D-04 Coeff: -0.377D-03-0.122D-03 0.202D-02 0.671D-03-0.766D-02-0.253D-02 Coeff: 0.212D-01 0.579D-02-0.446D-01-0.344D+00 0.137D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=9.42D-07 DE=-5.24D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.225789711785637 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.225789711785637 IErMin=18 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 9.57D-14 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05-0.394D-05 0.955D-05 0.310D-06-0.210D-04-0.293D-05 Coeff-Com: 0.721D-04 0.602D-04-0.595D-03-0.220D-03 0.235D-02 0.921D-03 Coeff-Com: -0.660D-02-0.209D-02 0.172D-01 0.161D+00-0.819D+00 0.165D+01 Coeff: 0.114D-05-0.394D-05 0.955D-05 0.310D-06-0.210D-04-0.293D-05 Coeff: 0.721D-04 0.602D-04-0.595D-03-0.220D-03 0.235D-02 0.921D-03 Coeff: -0.660D-02-0.209D-02 0.172D-01 0.161D+00-0.819D+00 0.165D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=4.73D-07 DE=-9.32D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.225789711783705 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.225789711783705 IErMin=19 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 9.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.17D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.20D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.20D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.22D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.452D-05 0.107D-04-0.409D-04-0.293D-04 0.314D-03 0.128D-03 Coeff-Com: -0.129D-02-0.385D-03 0.331D-02 0.756D-03-0.893D-02-0.491D-01 Coeff-Com: 0.292D+00-0.864D+00 0.163D+01 Coeff: 0.452D-05 0.107D-04-0.409D-04-0.293D-04 0.314D-03 0.128D-03 Coeff: -0.129D-02-0.385D-03 0.331D-02 0.756D-03-0.893D-02-0.491D-01 Coeff: 0.292D+00-0.864D+00 0.163D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=2.19D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=9.75D-09 MaxDP=2.19D-07 DE=-1.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.225789711784 A.U. after 20 cycles Convg = 0.9748D-08 -V/T = 1.0016 KE=-1.439657478151D+02 PE=-1.137126082646D+03 EE= 6.111345678971D+02 Leave Link 502 at Tue Nov 17 13:57:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 13:57:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 13:57:57 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5098150869 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 13:57:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.092D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 13:57:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 13:57:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.869692541140 Leave Link 401 at Tue Nov 17 13:57:59 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 13:58:00 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000572 CU -0.000532 UV -0.000639 TOTAL -230.534839 ITN= 1 MaxIt= 64 E= -230.5330964081 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5353499585 DE=-2.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5356707380 DE=-3.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5357332619 DE=-6.25D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5357482051 DE=-1.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5357499298 DE=-1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5357481291 DE= 1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5357468683 DE= 1.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5357461487 DE= 7.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5357457468 DE= 4.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5357455645 DE= 1.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5357454971 DE= 6.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5357454924 DE= 4.71D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5674810265 ( 9) 0.7421820 ( 1) 0.4387039 ( 22)-0.2400165 ( 20)-0.1967192 ( 64)-0.1418657 ( 6) 0.1073304 ( 14)-0.1071817 ( 23)-0.1017322 ( 2) 0.1003725 ( 78) 0.0774583 ( 38) 0.0771435 ( 152)-0.0759494 ( 5) 0.0731074 ( 4) 0.0728422 ( 7) 0.0728021 ( 11)-0.0659684 ( 47)-0.0641871 ( 21) 0.0635156 ( 131) 0.0617299 ( 13) 0.0574880 ( 53) 0.0571885 ( 68) 0.0563921 ( 31)-0.0478980 ( 48)-0.0444266 ( 106) 0.0421889 ( 101)-0.0398616 ( 96) 0.0364488 ( 109)-0.0360683 ( 108) 0.0357796 ( 26) 0.0348652 ( 45)-0.0344056 ( 19) 0.0333189 ( 28) 0.0308762 ( 69)-0.0297368 ( 36) 0.0283823 ( 67) 0.0275392 ( 166) 0.0273401 ( 73) 0.0271251 ( 81) 0.0268134 ( 77)-0.0266092 ( 105) 0.0262426 ( 37) 0.0253505 ( 128)-0.0252348 ( 168) 0.0249791 ( 58) 0.0249031 ( 66)-0.0246764 ( 154) 0.0237827 ( 3)-0.0230195 ( 43) 0.0225569 ( 125)-0.0218807 ( ( 2) EIGENVALUE -230.5357455140 ( 1) 0.6916262 ( 9)-0.4255522 ( 5) 0.2376998 ( 14)-0.2356410 ( 13) 0.2069203 ( 4) 0.1790503 ( 11)-0.1503490 ( 20) 0.1326956 ( 47)-0.1033848 ( 52) 0.0820072 ( 30) 0.0769711 ( 22) 0.0763028 ( 17) 0.0761167 ( 41) 0.0637839 ( 64) 0.0631651 ( 23) 0.0622179 ( 37) 0.0610043 ( 101)-0.0605769 ( 69)-0.0573456 ( 28) 0.0535803 ( 38)-0.0502934 ( 67) 0.0471151 ( 32) 0.0470509 ( 152) 0.0436005 ( 58) 0.0430778 ( 7)-0.0429847 ( 73) 0.0416496 ( 57) 0.0409699 ( 49) 0.0406503 ( 88)-0.0394071 ( 125)-0.0388012 ( 65)-0.0385114 ( 78)-0.0374444 ( 131)-0.0364691 ( 59)-0.0363978 ( 53)-0.0358585 ( 80)-0.0347674 ( 68)-0.0335840 ( 24) 0.0323368 ( 6)-0.0323293 ( 160)-0.0289862 ( 91)-0.0286895 ( 123) 0.0271131 ( 144)-0.0256689 ( 63) 0.0246036 ( 29)-0.0244955 ( 137)-0.0242926 ( 55) 0.0241920 ( 162) 0.0241100 ( 112)-0.0239346 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191935D+01 2 0.149614D-01 0.155413D+01 3 -0.477361D-02 -0.172802D+00 0.170245D+01 4 0.285979D-01 -0.214082D+00 -0.211518D+00 0.224991D+00 5 0.461835D-01 0.792473D+00 0.277062D+00 -0.155005D+00 0.510669D+00 6 -0.648976D-03 0.782340D-01 -0.268911D-01 -0.270730D-02 0.295569D-01 6 6 0.884043D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191647D+01 2 -0.149585D-01 0.117802D+01 3 0.477253D-02 0.172801D+00 0.180699D+01 4 -0.285981D-01 0.214086D+00 0.211524D+00 0.162870D+00 5 -0.461813D-01 -0.792468D+00 -0.277070D+00 0.155007D+00 0.842518D+00 6 0.647935D-03 -0.782334D-01 0.268873D-01 0.270944D-02 -0.295552D-01 6 6 0.931303D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191791D+01 2 0.141213D-05 0.136608D+01 3 -0.537483D-06 -0.610580D-06 0.175472D+01 4 -0.851605D-07 0.190976D-05 0.265656D-05 0.193930D+00 5 0.109934D-05 0.241113D-05 -0.420366D-05 0.108463D-05 0.676594D+00 6 -0.520748D-06 0.313490D-06 -0.189363D-05 0.106961D-05 0.817822D-06 6 6 0.907673D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:03:00 2009, MaxMem= 104857600 cpu: 299.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:03:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:03:00 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0317355 Derivative Coupling 0.0000924617 -0.0018539092 -0.0010400733 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0084151233 -0.0027960680 0.0070003569 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0382682576 0.0587867309 0.0188809181 -0.0241210626 -0.0315263028 -0.0273671608 0.0427864612 0.0063432835 -0.0273640359 0.0291986436 -0.0159466178 0.0112957026 0.0035684402 0.0030229556 -0.0083653169 0.0002779576 -0.0310534537 0.0211828573 0.0021898091 -0.0010253854 -0.0010903776 -0.0149936065 0.0218133348 0.0012229443 0.0004986992 -0.0002755637 0.0004742605 0.0071855774 -0.0054890041 0.0051699247 Unscaled Gradient Difference 0.0087549205 0.0078597805 -0.0161478405 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0162002391 0.0045753142 0.0043340437 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0505381296 -0.0594775941 0.0121588127 0.0395060111 0.0286330442 0.0243406673 -0.0512657417 0.0516157751 -0.0763671970 -0.0617212081 0.0090633964 -0.0028820006 -0.0023092120 -0.0037616787 0.0013835999 0.1166032211 0.0356338472 0.0744052161 -0.0049500037 0.0005057721 -0.0001128301 0.0190598946 -0.0637838273 -0.0327746031 -0.0007518690 0.0009597670 -0.0011413092 0.0038123560 -0.0118235966 0.0128034407 Gradient of iOther State 0.0011419452 -0.0009124340 -0.0019753061 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031016949 -0.0059527196 0.0023644327 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0057034021 0.0381984480 0.0514070016 -0.0145933852 -0.0324714824 -0.0265894776 0.0302550162 0.0210224890 -0.0350736865 0.0290435265 -0.0303445014 -0.0019716262 0.0021653713 0.0025841768 -0.0063856340 -0.0347876091 0.0014368036 0.0095832747 0.0019762814 -0.0017530063 0.0025654988 -0.0326316053 0.0112457458 0.0016371690 0.0006574755 -0.0001175090 0.0014402358 0.0079678865 -0.0029360103 0.0029981177 Gradient of iVec State. 0.0098968657 0.0069473465 -0.0181231465 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0130985442 -0.0013774055 0.0066984763 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0448347275 -0.0212791461 0.0635658144 0.0249126259 -0.0038384382 -0.0022488103 -0.0210107256 0.0726382642 -0.1114408835 -0.0326776815 -0.0212811050 -0.0048536268 -0.0001438407 -0.0011775019 -0.0050020342 0.0818156120 0.0370706507 0.0839884908 -0.0029737224 -0.0012472342 0.0024526688 -0.0135717107 -0.0525380816 -0.0311374341 -0.0000943936 0.0008422579 0.0002989266 0.0117802425 -0.0147596069 0.0158015584 The angle between DerCp and UGrDif has cos=-0.246 and it is: 1.819 rad or :104.21 degrees. The length**2 of DerCp is:0.0139 and GrDif is:0.0512 But the length of DerCp is:0.1179 and GrDif is:0.2263 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1179) and UGrDif(L=0.2263) is 104.21 degs Angle of Force (L=0.2173) and UGrDif(L=0.2263) is 29.90 degs Angle of Force (L=0.2173) and DerCp (L=0.1179) is 82.59 degs Projected Gradient of iVec State. 0.0017976731 0.0009739007 -0.0026022000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0074114717 -0.0037044189 -0.0019702275 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0271986899 -0.0060617302 0.0397543021 0.0048051426 -0.0090030598 -0.0062593631 -0.0026125140 0.0210038984 -0.0230010623 0.0044221760 -0.0189179937 -0.0097755090 -0.0004146247 0.0002505679 -0.0006678130 -0.0254154307 0.0251623194 0.0014909433 0.0001034333 -0.0010245822 0.0032867558 -0.0210241241 -0.0085968463 -0.0018688067 0.0002617350 0.0001457825 0.0010289444 0.0034663719 -0.0002278379 0.0005840361 Projected Ivec Gradient: RMS= 0.00699 MAX= 0.03975 Leave Link 1003 at Tue Nov 17 14:04:21 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.111440883 RMS 0.019833504 Leave Link 716 at Tue Nov 17 14:04:21 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:04:22 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.493530206 ECS= 2.087918749 EG= 0.234275624 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.815724579 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.1001464137 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 Leave Link 301 at Tue Nov 17 14:04:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:04:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:04:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:04:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.246957645871419 DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.246957645871419 IErMin= 1 ErrMin= 3.67D-03 ErrMax= 3.67D-03 EMaxC= 1.00D-01 BMatC= 5.68D-04 BMatP= 5.68D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-03 MaxDP=1.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.244415783066017 Delta-E= -0.002541862805 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.244415783066017 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 5.68D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.687D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.675D+00 0.167D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=9.33D-03 DE=-2.54D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.243627430563748 Delta-E= -0.000788352502 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.243627430563748 IErMin= 3 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.264D+00-0.779D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.777D+00 0.151D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.21D-04 MaxDP=2.43D-03 DE=-7.88D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.243579265872000 Delta-E= -0.000048164692 Rises=F Damp=F DIIS: error= 9.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.243579265872000 IErMin= 4 ErrMin= 9.78D-05 ErrMax= 9.78D-05 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 5.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.200D+00-0.565D+00 0.143D+01 Coeff: -0.615D-01 0.200D+00-0.565D+00 0.143D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=1.29D-03 DE=-4.82D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.243569708948840 Delta-E= -0.000009556923 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.243569708948840 IErMin= 5 ErrMin= 7.75D-05 ErrMax= 7.75D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-01-0.118D+00 0.391D+00-0.161D+01 0.230D+01 Coeff: 0.352D-01-0.118D+00 0.391D+00-0.161D+01 0.230D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=1.69D-03 DE=-9.56D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.243561530580180 Delta-E= -0.000008178369 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.243561530580180 IErMin= 6 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.668D-01 0.645D-02 0.105D+01-0.268D+01 0.267D+01 Coeff: 0.260D-01-0.668D-01 0.645D-02 0.105D+01-0.268D+01 0.267D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=1.83D-03 DE=-8.18D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.243556221871145 Delta-E= -0.000005308709 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.243556221871145 IErMin= 7 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-03-0.341D-03 0.538D-01-0.556D+00 0.135D+01-0.182D+01 Coeff-Com: 0.197D+01 Coeff: -0.835D-03-0.341D-03 0.538D-01-0.556D+00 0.135D+01-0.182D+01 Coeff: 0.197D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=9.64D-04 DE=-5.31D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.243554728420733 Delta-E= -0.000001493450 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.243554728420733 IErMin= 8 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.744D-02 0.584D-02 0.693D-01-0.234D+00 0.439D+00 Coeff-Com: -0.112D+01 0.184D+01 Coeff: 0.264D-02-0.744D-02 0.584D-02 0.693D-01-0.234D+00 0.439D+00 Coeff: -0.112D+01 0.184D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=5.18D-04 DE=-1.49D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.243554341848181 Delta-E= -0.000000386573 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.243554341848181 IErMin= 9 ErrMin= 7.14D-06 ErrMax= 7.14D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.107D-02 0.359D-02-0.489D-01 0.121D+00-0.139D+00 Coeff-Com: 0.233D+00-0.761D+00 0.159D+01 Coeff: -0.504D-03 0.107D-02 0.359D-02-0.489D-01 0.121D+00-0.139D+00 Coeff: 0.233D+00-0.761D+00 0.159D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=1.88D-04 DE=-3.87D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.243554289713018 Delta-E= -0.000000052135 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.243554289713018 IErMin=10 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.912D-04-0.168D-03-0.245D-02 0.300D-01-0.761D-01 0.100D+00 Coeff-Com: -0.142D+00 0.316D+00-0.821D+00 0.160D+01 Coeff: 0.912D-04-0.168D-03-0.245D-02 0.300D-01-0.761D-01 0.100D+00 Coeff: -0.142D+00 0.316D+00-0.821D+00 0.160D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=5.01D-05 DE=-5.21D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.243554285769903 Delta-E= -0.000000003943 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.243554285769903 IErMin=11 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.629D-03 0.620D-04-0.123D-01 0.344D-01-0.468D-01 Coeff-Com: 0.700D-01-0.146D+00 0.345D+00-0.801D+00 0.156D+01 Coeff: -0.233D-03 0.629D-03 0.620D-04-0.123D-01 0.344D-01-0.468D-01 Coeff: 0.700D-01-0.146D+00 0.345D+00-0.801D+00 0.156D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=8.24D-06 DE=-3.94D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.243554285500551 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.243554285500551 IErMin=12 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-05 0.206D-04-0.940D-03 0.906D-02-0.213D-01 0.253D-01 Coeff-Com: -0.334D-01 0.713D-01-0.170D+00 0.390D+00-0.970D+00 0.170D+01 Coeff: 0.890D-05 0.206D-04-0.940D-03 0.906D-02-0.213D-01 0.253D-01 Coeff: -0.334D-01 0.713D-01-0.170D+00 0.390D+00-0.970D+00 0.170D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=2.30D-06 DE=-2.69D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.243554285466090 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.243554285466090 IErMin=13 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-04 0.122D-03 0.152D-03-0.369D-02 0.964D-02-0.121D-01 Coeff-Com: 0.163D-01-0.352D-01 0.837D-01-0.193D+00 0.501D+00-0.112D+01 Coeff-Com: 0.176D+01 Coeff: -0.479D-04 0.122D-03 0.152D-03-0.369D-02 0.964D-02-0.121D-01 Coeff: 0.163D-01-0.352D-01 0.837D-01-0.193D+00 0.501D+00-0.112D+01 Coeff: 0.176D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.03D-06 DE=-3.45D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.243554285462437 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.243554285462437 IErMin=14 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 2.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.263D-04-0.896D-04 0.137D-02-0.341D-02 0.417D-02 Coeff-Com: -0.537D-02 0.112D-01-0.261D-01 0.604D-01-0.159D+00 0.391D+00 Coeff-Com: -0.828D+00 0.155D+01 Coeff: 0.113D-04-0.263D-04-0.896D-04 0.137D-02-0.341D-02 0.417D-02 Coeff: -0.537D-02 0.112D-01-0.261D-01 0.604D-01-0.159D+00 0.391D+00 Coeff: -0.828D+00 0.155D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=3.30D-07 DE=-3.65D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.243554285462409 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.89D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.243554285462409 IErMin=15 ErrMin= 3.89D-09 ErrMax= 3.89D-09 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 2.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-05 0.869D-05 0.251D-05-0.179D-03 0.462D-03-0.554D-03 Coeff-Com: 0.613D-03-0.114D-02 0.235D-02-0.583D-02 0.169D-01-0.542D-01 Coeff-Com: 0.163D+00-0.589D+00 0.147D+01 Coeff: -0.332D-05 0.869D-05 0.251D-05-0.179D-03 0.462D-03-0.554D-03 Coeff: 0.613D-03-0.114D-02 0.235D-02-0.583D-02 0.169D-01-0.542D-01 Coeff: 0.163D+00-0.589D+00 0.147D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=7.34D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=9.29D-09 MaxDP=7.34D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.243554285462 A.U. after 16 cycles Convg = 0.9291D-08 -V/T = 1.0049 KE=-4.934052095074D+01 PE=-1.681492839902D+02 EE= 9.863321281278D+01 Leave Link 502 at Tue Nov 17 14:04:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:04:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.243554285462 ONIOM: gridpoint 2 method: high system: model energy: -230.535745513981 ONIOM: gridpoint 3 method: low system: real energy: 0.225789711784 ONIOM: extrapolated energy = -230.553510087660 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1183) and UGrDif(L=0.2267) is 103.18 degs Angle of Force (L=0.2180) and UGrDif(L=0.2267) is 29.71 degs Angle of Force (L=0.2180) and DerCp (L=0.1183) is 81.84 degs Conical Intersection: SCoef= 0.28003607 EDif= -0.03173551 (' Scaled Projected Gradient of iVec State. ') 0.0031012559 0.0023082514 -0.0052092506 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019805563 -0.0017595075 -0.0004897410 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132601561 -0.0230890480 0.0431899820 0.0158038918 -0.0011581589 0.0004043929 -0.0167816059 0.0357157393 -0.0449299533 -0.0128380231 -0.0164886506 -0.0104918206 -0.0010380461 -0.0007901562 -0.0003504778 0.0076927150 0.0349991345 0.0228070129 -0.0012821951 -0.0008902384 0.0032448814 -0.0145650823 -0.0256288622 -0.0131500195 0.0000527671 0.0004157898 0.0007091872 0.0046136104 -0.0036342932 0.0042658063 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:04:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003101256 -0.002308251 0.005209251 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.001980556 0.001759508 0.000489741 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.013260156 0.023089048 -0.043189982 32 6 -0.015803892 0.001158159 -0.000404393 33 6 0.016781606 -0.035715739 0.044929953 34 6 0.012838023 0.016488651 0.010491821 35 1 0.001038046 0.000790156 0.000350478 36 6 -0.007692715 -0.034999135 -0.022807013 37 1 0.001282195 0.000890238 -0.003244881 38 6 0.014565082 0.025628862 0.013150020 39 1 -0.000052767 -0.000415790 -0.000709187 40 1 -0.004613610 0.003634293 -0.004265806 ------------------------------------------------------------------- Cartesian Forces: Max 0.044929953 RMS 0.009088438 Leave Link 716 at Tue Nov 17 14:04:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047614123 RMS 0.004497378 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00484 0.00526 0.00531 0.00541 0.00687 Eigenvalues --- 0.00849 0.01050 0.01090 0.01256 0.01602 Eigenvalues --- 0.01859 0.01990 0.02107 0.02227 0.02295 Eigenvalues --- 0.02834 0.03089 0.03472 0.03642 0.03684 Eigenvalues --- 0.03727 0.03926 0.04224 0.04289 0.04662 Eigenvalues --- 0.04779 0.04901 0.04954 0.04967 0.04972 Eigenvalues --- 0.05038 0.05148 0.05519 0.06113 0.06399 Eigenvalues --- 0.06576 0.07122 0.07493 0.07929 0.08068 Eigenvalues --- 0.08166 0.08224 0.08412 0.08425 0.08482 Eigenvalues --- 0.08505 0.08534 0.08612 0.08819 0.09230 Eigenvalues --- 0.12040 0.12150 0.12213 0.12288 0.12295 Eigenvalues --- 0.12302 0.12344 0.13344 0.14128 0.15337 Eigenvalues --- 0.15878 0.16009 0.16669 0.16781 0.19950 Eigenvalues --- 0.20431 0.21867 0.21895 0.21922 0.21928 Eigenvalues --- 0.22742 0.23720 0.23990 0.29514 0.29908 Eigenvalues --- 0.30011 0.30348 0.30402 0.30575 0.30631 Eigenvalues --- 0.30670 0.30765 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33756 0.34718 0.35292 Eigenvalues --- 0.36482 0.36491 0.36519 0.36594 0.40014 Eigenvalues --- 0.43281 0.47639 0.71179 1.942561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.28 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.04464961 RMS(Int)= 0.00054471 Iteration 2 RMS(Cart)= 0.00122166 RMS(Int)= 0.00015766 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00015766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12394 0.00000 0.00000 -0.00002 -0.00002 2.12392 R2 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R3 2.87606 0.00025 0.00000 -0.00063 -0.00056 2.87550 R4 2.80335 0.00076 0.00000 0.00067 0.00085 2.80420 R5 2.12067 0.00000 0.00000 0.00001 0.00001 2.12068 R6 2.12126 0.00000 0.00000 0.00001 0.00001 2.12126 R7 2.88026 0.00004 0.00000 0.00163 0.00154 2.88179 R8 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 R9 2.11957 0.00001 0.00000 0.00001 0.00001 2.11958 R10 2.87441 -0.00071 0.00000 0.00148 0.00136 2.87577 R11 2.12528 -0.00001 0.00000 -0.00001 -0.00001 2.12527 R12 2.11984 0.00000 0.00000 -0.00001 -0.00001 2.11983 R13 2.87669 -0.00008 0.00000 0.00173 0.00162 2.87831 R14 2.11923 0.00000 0.00000 -0.00001 -0.00001 2.11922 R15 2.12020 0.00001 0.00000 0.00003 0.00003 2.12023 R16 2.88326 -0.00080 0.00000 0.00205 0.00190 2.88516 R17 2.11930 0.00000 0.00000 0.00001 0.00001 2.11931 R18 2.11989 -0.00001 0.00000 -0.00003 -0.00003 2.11985 R19 2.87014 -0.00039 0.00000 0.00097 0.00085 2.87099 R20 2.12543 0.00001 0.00000 0.00002 0.00002 2.12545 R21 2.11995 0.00000 0.00000 0.00001 0.00001 2.11996 R22 2.87260 -0.00082 0.00000 0.00134 0.00123 2.87383 R23 2.11954 -0.00001 0.00000 -0.00001 -0.00001 2.11953 R24 2.12095 0.00000 0.00000 -0.00001 -0.00001 2.12094 R25 2.87265 -0.00036 0.00000 0.00080 0.00073 2.87338 R26 2.12059 0.00000 0.00000 -0.00001 -0.00001 2.12058 R27 2.12128 0.00000 0.00000 0.00001 0.00001 2.12130 R28 2.87200 0.00019 0.00000 -0.00020 -0.00008 2.87192 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12416 0.00001 0.00000 0.00003 0.00003 2.12419 R31 2.81186 0.00029 0.00000 0.00039 0.00055 2.81240 R32 2.81292 -0.01252 0.00000 0.00796 0.00813 2.82105 R33 2.88282 -0.04761 0.00000 -0.02475 -0.02463 2.85820 R34 2.65285 -0.01875 0.00000 -0.01916 -0.01898 2.63386 R35 2.02873 0.00026 0.00000 0.00011 0.00011 2.02884 R36 2.77482 -0.00157 0.00000 -0.00534 -0.00537 2.76945 R37 2.03586 0.00010 0.00000 -0.00101 -0.00101 2.03485 R38 2.66816 -0.00732 0.00000 0.00518 0.00516 2.67331 R39 2.02738 0.00072 0.00000 0.00047 0.00047 2.02784 R40 2.88842 -0.03720 0.00000 -0.02259 -0.02272 2.86570 R41 2.02802 0.00099 0.00000 0.00048 0.00048 2.02849 A1 1.88160 0.00016 0.00000 0.00307 0.00307 1.88467 A2 1.88905 -0.00080 0.00000 -0.00142 -0.00155 1.88749 A3 1.92026 0.00012 0.00000 0.00152 0.00147 1.92173 A4 1.93889 0.00016 0.00000 0.00956 0.00958 1.94847 A5 1.95211 -0.00076 0.00000 0.00689 0.00680 1.95890 A6 1.88121 0.00110 0.00000 -0.01970 -0.01957 1.86164 A7 1.89918 0.00000 0.00000 -0.00164 -0.00165 1.89753 A8 1.90161 0.00021 0.00000 0.00615 0.00627 1.90788 A9 1.95060 -0.00030 0.00000 -0.00976 -0.00996 1.94064 A10 1.87594 -0.00005 0.00000 0.00136 0.00132 1.87726 A11 1.90890 0.00047 0.00000 -0.00017 -0.00007 1.90884 A12 1.92591 -0.00032 0.00000 0.00441 0.00440 1.93032 A13 1.90155 -0.00019 0.00000 -0.00336 -0.00346 1.89809 A14 1.91142 -0.00002 0.00000 0.00117 0.00116 1.91258 A15 1.96920 0.00037 0.00000 0.00407 0.00424 1.97345 A16 1.87093 0.00005 0.00000 0.00016 0.00019 1.87112 A17 1.90139 -0.00020 0.00000 -0.00435 -0.00443 1.89695 A18 1.90676 -0.00003 0.00000 0.00207 0.00204 1.90880 A19 1.90484 -0.00019 0.00000 0.00131 0.00136 1.90619 A20 1.89962 0.00018 0.00000 -0.00031 -0.00013 1.89949 A21 1.97804 0.00003 0.00000 -0.00104 -0.00143 1.97661 A22 1.86150 0.00001 0.00000 -0.00072 -0.00078 1.86072 A23 1.91210 -0.00008 0.00000 0.00030 0.00036 1.91245 A24 1.90412 0.00005 0.00000 0.00047 0.00064 1.90476 A25 1.89407 0.00062 0.00000 -0.00261 -0.00248 1.89159 A26 1.92687 0.00055 0.00000 -0.00010 -0.00020 1.92668 A27 1.97339 -0.00194 0.00000 0.00599 0.00594 1.97933 A28 1.86194 -0.00030 0.00000 -0.00098 -0.00099 1.86095 A29 1.88931 0.00075 0.00000 -0.00311 -0.00302 1.88628 A30 1.91441 0.00042 0.00000 0.00030 0.00024 1.91465 A31 1.90435 0.00082 0.00000 -0.00141 -0.00126 1.90309 A32 1.90523 0.00006 0.00000 0.00069 0.00099 1.90622 A33 1.96543 -0.00143 0.00000 0.00288 0.00214 1.96757 A34 1.86011 -0.00022 0.00000 -0.00148 -0.00159 1.85851 A35 1.90369 0.00045 0.00000 -0.00107 -0.00074 1.90295 A36 1.92199 0.00039 0.00000 0.00012 0.00024 1.92222 A37 1.89331 0.00015 0.00000 -0.00215 -0.00235 1.89095 A38 1.92299 0.00029 0.00000 0.00166 0.00169 1.92469 A39 1.97551 -0.00074 0.00000 0.00115 0.00144 1.97695 A40 1.86506 -0.00011 0.00000 -0.00003 0.00001 1.86507 A41 1.88653 -0.00018 0.00000 -0.00064 -0.00066 1.88588 A42 1.91665 0.00061 0.00000 -0.00013 -0.00030 1.91635 A43 1.93982 0.00034 0.00000 0.00485 0.00482 1.94463 A44 1.88249 -0.00034 0.00000 -0.00394 -0.00373 1.87877 A45 1.93847 -0.00003 0.00000 -0.00255 -0.00290 1.93557 A46 1.87251 0.00001 0.00000 0.00013 0.00009 1.87260 A47 1.94094 0.00004 0.00000 0.00445 0.00468 1.94562 A48 1.88661 -0.00006 0.00000 -0.00337 -0.00343 1.88318 A49 1.89714 0.00048 0.00000 -0.00391 -0.00399 1.89315 A50 1.95130 -0.00036 0.00000 0.00760 0.00775 1.95904 A51 1.92070 -0.00016 0.00000 -0.00795 -0.00815 1.91254 A52 1.88144 -0.00003 0.00000 0.00090 0.00089 1.88232 A53 1.87940 -0.00032 0.00000 -0.00454 -0.00441 1.87499 A54 1.93170 0.00040 0.00000 0.00743 0.00737 1.93907 A55 1.92676 -0.00020 0.00000 0.00353 0.00349 1.93026 A56 1.91317 -0.00026 0.00000 0.00331 0.00305 1.91622 A57 1.85189 0.00087 0.00000 -0.01653 -0.01605 1.83584 A58 1.88868 0.00011 0.00000 0.00299 0.00303 1.89172 A59 1.95363 -0.00069 0.00000 0.00567 0.00558 1.95922 A60 1.92971 0.00017 0.00000 0.00089 0.00066 1.93038 A61 2.08347 -0.00094 0.00000 0.00344 0.00288 2.08635 A62 2.11705 -0.00530 0.00000 0.00613 0.00501 2.12206 A63 2.06119 0.00664 0.00000 0.00424 0.00369 2.06488 A64 2.03119 -0.00367 0.00000 -0.00417 -0.00406 2.02712 A65 2.10419 0.00065 0.00000 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-2.69652 -0.00019 0.00000 0.00840 0.00817 -2.68835 D44 -0.67007 0.00004 0.00000 0.00623 0.00611 -0.66396 D45 1.47025 -0.00039 0.00000 0.00884 0.00858 1.47884 D46 -0.59751 -0.00013 0.00000 0.00677 0.00671 -0.59080 D47 1.42893 0.00010 0.00000 0.00460 0.00465 1.43358 D48 -2.71393 -0.00033 0.00000 0.00721 0.00712 -2.70680 D49 1.42777 0.00016 0.00000 0.00402 0.00397 1.43174 D50 -2.82898 0.00039 0.00000 0.00185 0.00191 -2.82706 D51 -0.68865 -0.00004 0.00000 0.00446 0.00439 -0.68427 D52 -0.49947 0.00043 0.00000 -0.00412 -0.00415 -0.50362 D53 1.53654 0.00055 0.00000 -0.00447 -0.00456 1.53198 D54 -2.59308 0.00102 0.00000 -0.00256 -0.00262 -2.59570 D55 -2.61626 0.00001 0.00000 -0.00347 -0.00344 -2.61970 D56 -0.58025 0.00013 0.00000 -0.00383 -0.00384 -0.58409 D57 1.57332 0.00061 0.00000 -0.00192 -0.00191 1.57141 D58 1.63142 -0.00021 0.00000 -0.00114 -0.00122 1.63020 D59 -2.61576 -0.00009 0.00000 -0.00149 -0.00162 -2.61738 D60 -0.46219 0.00039 0.00000 0.00042 0.00031 -0.46188 D61 -1.26272 -0.00019 0.00000 -0.01202 -0.01219 -1.27492 D62 0.78533 -0.00019 0.00000 -0.01151 -0.01163 0.77370 D63 2.84972 -0.00048 0.00000 -0.01947 -0.01968 2.83003 D64 2.92299 0.00021 0.00000 -0.00961 -0.00969 2.91330 D65 -1.31214 0.00021 0.00000 -0.00909 -0.00913 -1.32127 D66 0.75224 -0.00008 0.00000 -0.01705 -0.01718 0.73506 D67 0.89434 0.00012 0.00000 -0.00913 -0.00918 0.88516 D68 2.94239 0.00011 0.00000 -0.00862 -0.00861 2.93378 D69 -1.27641 -0.00017 0.00000 -0.01658 -0.01667 -1.29308 D70 0.68762 0.00049 0.00000 0.03647 0.03635 0.72397 D71 2.76242 0.00054 0.00000 0.03968 0.03957 2.80199 D72 -1.36663 0.00069 0.00000 0.04883 0.04858 -1.31806 D73 -1.48249 0.00003 0.00000 0.02880 0.02878 -1.45371 D74 0.59231 0.00008 0.00000 0.03201 0.03200 0.62431 D75 2.74644 0.00023 0.00000 0.04116 0.04101 2.78745 D76 2.74952 0.00003 0.00000 0.02815 0.02809 2.77761 D77 -1.45887 0.00009 0.00000 0.03136 0.03132 -1.42756 D78 0.69526 0.00023 0.00000 0.04051 0.04032 0.73559 D79 2.86121 0.00043 0.00000 -0.04749 -0.04745 2.81376 D80 -1.34307 0.00028 0.00000 -0.03958 -0.03961 -1.38268 D81 0.74102 0.00084 0.00000 -0.04621 -0.04634 0.69468 D82 0.79600 0.00013 0.00000 -0.03568 -0.03565 0.76035 D83 2.87491 -0.00001 0.00000 -0.02777 -0.02781 2.84709 D84 -1.32419 0.00055 0.00000 -0.03440 -0.03454 -1.35873 D85 -1.25644 0.00013 0.00000 -0.03821 -0.03820 -1.29463 D86 0.82247 -0.00001 0.00000 -0.03030 -0.03036 0.79211 D87 2.90655 0.00055 0.00000 -0.03693 -0.03708 2.86947 D88 1.33970 0.00139 0.00000 0.01958 0.01981 1.35951 D89 -1.57650 -0.00153 0.00000 -0.05239 -0.05227 -1.62878 D90 -0.76316 0.00148 0.00000 0.02256 0.02260 -0.74056 D91 2.60382 -0.00145 0.00000 -0.04941 -0.04948 2.55434 D92 -2.87027 0.00168 0.00000 0.01431 0.01446 -2.85581 D93 0.49671 -0.00124 0.00000 -0.05766 -0.05762 0.43909 D94 2.63170 -0.00185 0.00000 -0.08186 -0.08187 2.54983 D95 -0.45798 -0.00227 0.00000 -0.09309 -0.09301 -0.55099 D96 -0.72810 -0.00052 0.00000 -0.01194 -0.01196 -0.74006 D97 2.46541 -0.00095 0.00000 -0.02317 -0.02311 2.44230 D98 -2.07398 -0.00419 0.00000 0.06681 0.06701 -2.00696 D99 -0.01281 0.00204 0.00000 0.08691 0.08707 0.07426 D100 1.29022 -0.00616 0.00000 -0.00417 -0.00411 1.28611 D101 -2.93180 0.00007 0.00000 0.01593 0.01595 -2.91585 D102 -0.10580 -0.00156 0.00000 -0.00310 -0.00301 -0.10881 D103 3.04120 -0.00177 0.00000 0.00572 0.00578 3.04698 D104 2.98250 -0.00122 0.00000 0.00799 0.00808 2.99057 D105 -0.15368 -0.00142 0.00000 0.01681 0.01687 -0.13682 D106 -1.31024 0.00349 0.00000 0.01758 0.01744 -1.29281 D107 1.84648 0.00222 0.00000 -0.02075 -0.02075 1.82573 D108 2.93412 -0.00085 0.00000 -0.00064 -0.00079 2.93333 D109 -0.19234 -0.00212 0.00000 -0.03897 -0.03898 -0.23132 D110 2.97868 -0.00044 0.00000 0.02262 0.02262 3.00130 D111 0.08749 -0.00251 0.00000 0.02113 0.02115 0.10864 D112 -0.16832 -0.00023 0.00000 0.01382 0.01386 -0.15445 D113 -3.05951 -0.00230 0.00000 0.01233 0.01240 -3.04711 D114 -2.09294 -0.00830 0.00000 -0.03470 -0.03488 -2.12782 D115 0.80643 -0.00650 0.00000 -0.03285 -0.03296 0.77347 D116 1.03359 -0.00702 0.00000 0.00334 0.00331 1.03690 D117 -2.35022 -0.00521 0.00000 0.00520 0.00522 -2.34500 Item Value Threshold Converged? Maximum Force 0.047614 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.267239 0.001800 NO RMS Displacement 0.044817 0.001200 NO Predicted change in Energy=-2.790357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:04:28 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506991 1.602059 1.890137 2 1 0 -0.758946 0.562877 1.543967 3 1 0 -1.335996 1.954234 2.563769 4 6 0 -0.366502 2.489593 0.662146 5 1 0 -0.402332 3.562997 0.987546 6 1 0 -1.237417 2.314499 -0.024080 7 6 0 0.949033 2.224329 -0.062124 8 1 0 1.257487 1.161918 0.127497 9 1 0 0.797932 2.333603 -1.168150 10 6 0 2.073483 3.146102 0.387090 11 1 0 2.101272 3.175609 1.511004 12 1 0 1.845075 4.189552 0.044446 13 6 0 3.438998 2.733058 -0.146487 14 1 0 3.535468 3.107755 -1.199071 15 1 0 3.517737 1.614915 -0.195314 16 6 0 4.603050 3.296039 0.665322 17 1 0 5.506096 3.373405 0.004823 18 1 0 4.355628 4.340933 0.989923 19 6 0 4.944611 2.440207 1.873232 20 1 0 4.008230 1.918128 2.213323 21 1 0 5.677842 1.640427 1.588213 22 6 0 5.488129 3.243632 3.044482 23 1 0 6.535167 3.595205 2.849268 24 1 0 4.845378 4.156659 3.158194 25 6 0 5.400324 2.446494 4.336328 26 1 0 5.700570 1.386841 4.121304 27 1 0 6.088050 2.844864 5.129066 28 6 0 3.960746 2.421939 4.822813 29 1 0 3.805292 1.583731 5.556451 30 1 0 3.715628 3.391832 5.335418 31 6 0 3.136932 2.255973 3.594522 32 6 0 3.020469 0.908338 2.962958 33 6 0 2.571005 3.446773 2.853336 34 6 0 1.797949 0.615795 2.360890 35 1 0 3.834915 0.211118 3.019646 36 6 0 1.297099 2.858797 3.276686 37 1 0 2.838752 4.430537 3.199754 38 6 0 0.811041 1.607130 2.571885 39 1 0 1.615988 -0.281788 1.801644 40 1 0 0.734288 3.293209 4.080916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123928 0.000000 3 H 1.124748 1.819026 0.000000 4 C 1.521649 2.154961 2.200613 0.000000 5 H 2.161227 3.072051 2.438098 1.122214 0.000000 6 H 2.169175 2.399143 2.614664 1.122523 1.810939 7 C 2.513672 2.873525 3.491364 1.524980 2.172562 8 H 2.532589 2.535989 3.645455 2.164696 3.043002 9 H 3.404570 3.593734 4.315645 2.174907 2.756641 10 C 3.361855 4.004257 4.216993 2.541689 2.581474 11 H 3.069664 3.874056 3.796694 2.698348 2.586912 12 H 3.953974 4.709805 4.632801 2.857006 2.516515 13 C 4.582339 5.018971 5.545505 3.898076 4.090312 14 H 5.305827 5.695846 6.262646 4.367107 4.527120 15 H 4.532958 4.735178 5.593425 4.072789 4.534438 16 C 5.521074 6.082204 6.377837 5.034562 5.022842 17 H 6.545937 7.036959 7.441537 5.974998 5.992596 18 H 5.653042 6.382754 6.369295 5.082658 4.821139 19 C 5.515682 6.013597 6.337116 5.447668 5.534880 20 H 4.537793 5.001071 5.355825 4.676644 4.864276 21 H 6.192316 6.526508 7.088307 6.173554 6.405122 22 C 6.322083 6.961605 6.961488 6.365595 6.247440 23 H 7.381365 8.006430 8.045465 7.323859 7.183031 24 H 6.064800 6.850507 6.588885 6.014404 5.709870 25 C 6.449286 7.020108 6.983001 6.837964 6.792035 26 H 6.599867 7.003352 7.229185 7.070446 7.197327 27 H 7.451831 8.058645 7.905089 7.857533 7.732591 28 C 5.406798 6.040069 5.777326 6.003399 5.920113 29 H 5.660210 6.162340 5.960391 6.494511 6.518932 30 H 5.736180 6.511521 5.938656 6.270350 5.990900 31 C 4.075623 4.716907 4.600063 4.574653 4.585959 32 C 3.751689 4.051772 4.498004 4.389268 4.760781 33 C 3.715479 4.595637 4.192396 3.787672 3.512181 34 C 2.550897 2.684749 3.413824 3.328919 3.925979 35 H 4.697090 4.837863 5.475819 5.329274 5.772243 36 C 2.599356 3.535659 2.873965 3.120849 2.936686 37 H 4.572677 5.535689 4.895413 4.525524 4.018845 38 C 1.483918 2.147543 2.174928 2.410903 2.794247 39 H 2.839674 2.533805 3.780851 3.592948 4.418002 40 H 3.033196 4.015043 2.894938 3.680425 3.306604 6 7 8 9 10 6 H 0.000000 7 C 2.188639 0.000000 8 H 2.752447 1.122416 0.000000 9 H 2.334932 1.121635 1.806306 0.000000 10 C 3.438413 1.521791 2.161070 2.169321 0.000000 11 H 3.774234 2.169636 2.584766 3.096051 1.124644 12 H 3.608640 2.162487 3.085243 2.451824 1.121767 13 C 4.696705 2.542804 2.702321 2.859823 1.523136 14 H 4.978986 2.960192 3.276471 2.845061 2.157494 15 H 4.809390 2.643363 2.327691 2.976620 2.183941 16 C 5.962362 3.876801 4.004563 4.332069 2.549236 17 H 6.826206 4.700179 4.791284 4.962243 3.461304 18 H 6.034634 4.146289 4.521991 4.619941 2.645603 19 C 6.467849 4.444868 4.275102 5.143570 3.309121 20 H 5.716633 3.824932 3.533993 4.681131 2.930237 21 H 7.132648 5.042438 4.679978 5.647260 4.086704 22 C 7.450660 5.594048 5.544426 6.369644 4.327938 23 H 8.385070 6.446736 6.417385 7.116681 5.115724 24 H 7.107800 5.411641 5.570149 6.198597 4.047671 25 C 7.942934 6.261768 6.043798 7.175934 5.210931 26 H 8.135136 6.385888 5.978468 7.273964 5.495008 27 H 8.972105 7.330963 7.154183 8.240247 6.220436 28 C 7.108081 5.742132 5.562486 6.775163 4.874609 29 H 7.556802 6.335374 6.011886 7.404510 5.671195 30 H 7.376823 6.176615 6.175549 7.206191 5.219480 31 C 5.677379 4.261333 4.092618 5.306598 3.494405 32 C 5.387883 3.895357 3.348469 4.902765 3.541111 33 C 4.905675 3.553178 3.791581 4.533794 2.533831 34 C 4.217479 3.029693 2.361862 4.050311 3.220910 35 H 6.278299 4.677461 3.988945 5.591587 4.318232 36 C 4.197033 3.416336 3.577479 4.503505 3.005841 37 H 5.611228 4.367865 4.756367 5.257439 3.185355 38 C 3.381654 2.708871 2.524393 3.809960 2.955592 39 H 4.268008 3.193601 2.239549 4.040936 3.736402 40 H 4.657949 4.284087 4.521688 5.336440 3.931849 11 12 13 14 15 11 H 0.000000 12 H 1.801252 0.000000 13 C 2.175463 2.167584 0.000000 14 H 3.066925 2.360942 1.121444 0.000000 15 H 2.711763 3.079617 1.121975 1.799004 0.000000 16 C 2.643591 2.964840 1.526761 2.156651 2.178251 17 H 3.728341 3.751098 2.169293 2.324501 2.661938 18 H 2.590681 2.686954 2.171843 2.642932 3.088370 19 C 2.959156 4.001473 2.536119 3.445338 2.644987 20 H 2.389770 3.813480 2.560633 3.644606 2.476702 21 H 3.892890 4.855033 3.035695 3.809431 2.801369 22 C 3.718465 4.813192 3.826475 4.673232 4.126917 23 H 4.650423 5.497020 4.393644 5.062100 4.721855 24 H 3.347509 4.324156 3.863349 4.669242 4.412381 25 C 4.404295 5.839375 4.901484 5.878401 4.977091 26 H 4.792526 6.272225 5.014086 5.996300 4.842517 27 H 5.393901 6.757543 5.904358 6.828624 6.038899 28 C 3.872175 5.516639 5.006292 6.075713 5.101876 29 H 4.669411 6.404291 5.829119 6.930551 5.759032 30 H 4.156807 5.668307 5.528272 6.543142 5.812537 31 C 2.501873 4.243896 3.783385 4.884966 3.862489 32 C 2.844928 4.545946 3.629521 4.735520 3.274326 33 C 1.447769 2.994755 3.203395 4.179369 3.680526 34 C 2.714214 4.259093 3.669167 4.679974 3.238840 35 H 3.750964 5.351562 4.067104 5.126183 3.522388 36 C 1.965883 3.538158 4.040007 5.010457 4.305027 37 H 2.229484 3.316841 3.799877 4.645948 4.462649 38 C 2.291352 3.758468 3.945051 4.888199 3.870873 39 H 3.503365 4.809689 4.025902 4.917083 3.346935 40 H 2.913233 4.281398 5.049769 5.979906 5.371258 16 17 18 19 20 16 C 0.000000 17 H 1.121488 0.000000 18 H 1.121778 1.797250 0.000000 19 C 1.519263 2.162655 2.177130 0.000000 20 H 2.156098 3.039557 2.736307 1.124739 0.000000 21 H 2.178980 2.353685 3.065768 1.121834 1.804296 22 C 2.538999 3.042481 2.589950 1.520766 2.153575 23 H 2.931245 3.032993 2.960348 2.194660 3.098778 24 H 2.648358 3.315687 2.230518 2.146435 2.569945 25 C 3.851448 4.430833 3.984810 2.504906 2.593115 26 H 4.097975 4.574896 4.510108 2.595165 2.605125 27 H 4.725864 5.184196 4.729906 3.474429 3.699466 28 C 4.296666 5.148438 4.304592 3.109397 2.658104 29 H 5.243239 6.075873 5.362668 3.949392 3.365933 30 H 4.754628 5.623287 4.493742 3.795092 3.464808 31 C 3.436779 4.443819 3.551931 2.502895 1.667636 32 C 3.672167 4.583171 4.178305 2.690065 1.599156 33 C 2.989871 4.090741 2.730698 2.758221 2.193624 34 C 4.234058 5.187082 4.722068 3.669846 2.569667 35 H 3.955959 4.677827 4.631015 2.741265 1.895806 36 C 4.235529 5.355890 4.096414 3.930552 3.060364 37 H 3.289860 4.294163 2.681846 3.186804 2.941585 38 C 4.568012 5.634987 4.747672 4.274171 3.232229 39 H 4.797356 5.632224 5.434527 4.300479 3.275963 40 H 5.160776 6.276235 4.875046 4.829938 4.012163 21 22 23 24 25 21 H 0.000000 22 C 2.174161 0.000000 23 H 2.479198 1.121606 0.000000 24 H 3.080464 1.122354 1.807222 0.000000 25 C 2.877307 1.520527 2.195165 2.149565 0.000000 26 H 2.545855 2.156930 2.681697 3.054640 1.122162 27 H 3.762523 2.205541 2.441394 2.673832 1.122541 28 C 3.744572 2.484057 3.449504 2.561793 1.519756 29 H 4.388231 3.449231 4.339018 3.667884 2.185678 30 H 4.578127 2.900363 3.764585 2.569358 2.174867 31 C 3.295511 2.608858 3.727861 2.592639 2.389461 32 C 3.080180 3.398469 4.425526 3.730952 3.148933 33 C 3.809967 2.930429 3.966941 2.402009 3.347367 34 C 4.086620 4.581512 5.617529 4.739223 4.497880 35 H 2.736477 3.453965 4.332717 4.075234 3.030027 36 C 4.850388 4.215062 5.306819 3.780049 4.257851 37 H 4.294439 2.907242 3.805799 2.025657 3.433640 38 C 4.965327 4.977614 6.065888 4.808298 4.987917 39 H 4.498791 5.382073 6.350348 5.654114 5.309364 40 H 5.777887 4.865764 5.937875 4.300933 4.749111 26 27 28 29 30 26 H 0.000000 27 H 1.814264 0.000000 28 C 2.142552 2.190452 0.000000 29 H 2.385475 2.642744 1.124714 0.000000 30 H 3.071491 2.443387 1.124073 1.823766 0.000000 31 C 2.757741 3.377976 1.488259 2.178940 2.157727 32 C 2.958661 4.225188 2.575688 2.792545 3.504220 33 C 3.955406 4.232120 2.619256 3.507309 2.733845 34 C 4.350175 5.571042 3.741779 3.895887 4.497966 35 H 2.465086 4.057448 2.855691 2.884497 3.936238 36 C 4.719173 5.136605 3.110686 3.621347 3.220526 37 H 4.278241 4.098115 2.815610 3.820016 2.531576 38 C 5.133880 5.993161 3.956164 4.227732 4.388496 39 H 4.984874 6.391168 4.683534 4.729882 5.512852 40 H 5.319759 5.473792 3.423383 3.811900 3.236030 31 32 33 34 35 31 C 0.000000 32 C 1.492835 0.000000 33 C 1.512492 2.580249 0.000000 34 C 2.450491 1.393780 2.975661 0.000000 35 H 2.235865 1.073616 3.477728 2.178750 0.000000 36 C 1.961989 2.621587 1.465530 2.473983 3.676518 37 H 2.230130 3.534824 1.076794 4.042180 4.339156 38 C 2.622318 2.350068 2.561440 1.414657 3.360529 39 H 3.459467 2.176607 3.990023 1.073089 2.578783 40 H 2.661792 3.487702 2.214513 3.355356 4.498830 36 37 38 39 40 36 C 0.000000 37 H 2.202947 0.000000 38 C 1.516465 3.532344 0.000000 39 H 3.484353 5.065163 2.192994 0.000000 40 H 1.073433 2.549261 2.264051 4.330483 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9159811 0.4788957 0.3737180 Leave Link 202 at Tue Nov 17 14:04:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:04:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 578.597224893 ECS= 6.497276344 EG= 0.752276686 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 585.846777923 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.2866294314 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 Leave Link 301 at Tue Nov 17 14:04:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:04:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:04:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:04:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.260634977093673 DIIS: error= 6.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.260634977093673 IErMin= 1 ErrMin= 6.04D-03 ErrMax= 6.04D-03 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.30D-04 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.254144344674273 Delta-E= -0.006490632419 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.254144344674273 IErMin= 2 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: -0.496D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.484D+00 0.148D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=6.45D-04 MaxDP=8.49D-03 DE=-6.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.252616741622433 Delta-E= -0.001527603052 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.252616741622433 IErMin= 3 ErrMin= 4.14D-04 ErrMax= 4.14D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: 0.185D+00-0.701D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.184D+00-0.698D+00 0.151D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=3.81D-03 DE=-1.53D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.252429354997616 Delta-E= -0.000187386625 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.252429354997616 IErMin= 4 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: -0.309D-01 0.141D+00-0.493D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.308D-01 0.140D+00-0.492D+00 0.138D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=3.05D-03 DE=-1.87D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.252352097342509 Delta-E= -0.000077257655 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.252352097342509 IErMin= 5 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 4.01D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.281D-02-0.120D-01 0.912D-01-0.977D+00 0.189D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.280D-02-0.120D-01 0.910D-01-0.974D+00 0.189D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.39D-04 MaxDP=4.03D-03 DE=-7.73D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.252266820283921 Delta-E= -0.000085277059 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.252266820283921 IErMin= 6 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 2.82D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.247D-01-0.958D-01 0.257D+00-0.608D+00 0.706D-01 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.247D-01-0.956D-01 0.257D+00-0.607D+00 0.704D-01 0.135D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=3.54D-03 DE=-8.53D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.252202188393198 Delta-E= -0.000064631891 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.252202188393198 IErMin= 7 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 2.29D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.250D-01-0.966D-01 0.241D+00-0.352D+00-0.335D+00-0.168D+00 Coeff-Com: 0.169D+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: 0.250D-01-0.964D-01 0.241D+00-0.351D+00-0.334D+00-0.168D+00 Coeff: 0.168D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=5.46D-03 DE=-6.46D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.252122896917058 Delta-E= -0.000079291476 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.252122896917058 IErMin= 8 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.250D-01-0.960D-01 0.237D+00-0.407D+00 0.989D-01-0.447D+00 Coeff-Com: 0.102D+01 0.569D+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: 0.250D-01-0.959D-01 0.237D+00-0.406D+00 0.987D-01-0.447D+00 Coeff: 0.102D+01 0.570D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=1.42D-03 DE=-7.93D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.252103082556118 Delta-E= -0.000019814361 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.252103082556118 IErMin= 9 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 6.93D-07 BMatP= 1.59D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.122D-01 0.442D-01-0.104D+00 0.240D+00-0.417D+00 0.365D-01 Coeff-Com: -0.834D+00 0.102D+00 0.194D+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: -0.122D-01 0.441D-01-0.104D+00 0.240D+00-0.417D+00 0.364D-01 Coeff: -0.833D+00 0.102D+00 0.194D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=5.33D-04 MaxDP=8.75D-03 DE=-1.98D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.252037852336116 Delta-E= -0.000065230220 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.252037852336116 IErMin=10 ErrMin= 6.89D-05 ErrMax= 6.89D-05 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 6.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.433D-01-0.102D+00 0.236D+00-0.409D+00 0.384D-01 Coeff-Com: -0.817D+00 0.761D-01 0.192D+01 0.228D-01 Coeff: -0.120D-01 0.433D-01-0.102D+00 0.236D+00-0.409D+00 0.384D-01 Coeff: -0.817D+00 0.761D-01 0.192D+01 0.228D-01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=3.16D-04 DE=-6.52D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.252033873742334 Delta-E= -0.000003978594 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.252033873742334 IErMin=11 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 6.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.782D-01-0.179D+00 0.288D+00-0.162D+00-0.258D-01 Coeff-Com: 0.590D-01 0.788D-01-0.410D+00-0.341D-01 0.133D+01 Coeff: -0.209D-01 0.782D-01-0.179D+00 0.288D+00-0.162D+00-0.258D-01 Coeff: 0.590D-01 0.788D-01-0.410D+00-0.341D-01 0.133D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.28D-03 DE=-3.98D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.252025812750844 Delta-E= -0.000008060991 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.252025812750844 IErMin=12 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-03 0.724D-03 0.673D-03 0.403D-01-0.688D-01-0.214D-01 Coeff-Com: 0.175D+00 0.589D-01-0.422D+00-0.159D+00 0.410D+00 0.987D+00 Coeff: -0.478D-03 0.724D-03 0.673D-03 0.403D-01-0.688D-01-0.214D-01 Coeff: 0.175D+00 0.589D-01-0.422D+00-0.159D+00 0.410D+00 0.987D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.42D-03 DE=-8.06D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.252022683785299 Delta-E= -0.000003128966 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.252022683785299 IErMin=13 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.495D-02 0.107D-01 0.654D-02-0.238D-01-0.488D-02 Coeff-Com: 0.738D-01 0.843D-02-0.178D+00-0.684D-01 0.786D-01 0.917D-01 Coeff-Com: 0.101D+01 Coeff: 0.124D-02-0.495D-02 0.107D-01 0.654D-02-0.238D-01-0.488D-02 Coeff: 0.738D-01 0.843D-02-0.178D+00-0.684D-01 0.786D-01 0.917D-01 Coeff: 0.101D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=9.34D-04 DE=-3.13D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.252021530190405 Delta-E= -0.000001153595 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.252021530190405 IErMin=14 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 5.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-03 0.112D-02-0.157D-02 0.316D-02 0.197D-03-0.173D-01 Coeff-Com: 0.212D-01 0.113D-01-0.160D-01-0.472D-01 0.185D-01-0.285D+00 Coeff-Com: 0.171D+00 0.114D+01 Coeff: -0.304D-03 0.112D-02-0.157D-02 0.316D-02 0.197D-03-0.173D-01 Coeff: 0.212D-01 0.113D-01-0.160D-01-0.472D-01 0.185D-01-0.285D+00 Coeff: 0.171D+00 0.114D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=6.30D-04 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.252021103925131 Delta-E= -0.000000426265 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.252021103925131 IErMin=15 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 9.03D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.253D-02-0.520D-02 0.256D-02 0.728D-02-0.144D-01 Coeff-Com: 0.639D-02 0.154D-01-0.106D-01-0.173D-01 0.453D-01-0.109D-01 Coeff-Com: -0.332D+00 0.971D-01 0.121D+01 Coeff: -0.671D-03 0.253D-02-0.520D-02 0.256D-02 0.728D-02-0.144D-01 Coeff: 0.639D-02 0.154D-01-0.106D-01-0.173D-01 0.453D-01-0.109D-01 Coeff: -0.332D+00 0.971D-01 0.121D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=3.06D-04 DE=-4.26D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.252021010983754 Delta-E= -0.000000092941 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.252021010983754 IErMin=16 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 9.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.105D-02-0.175D-02 0.562D-03 0.224D-02 0.142D-02 Coeff-Com: 0.737D-02-0.491D-02-0.145D-01-0.250D-02 0.297D-01-0.240D-01 Coeff-Com: -0.411D-02-0.165D+00 0.763D-01 0.110D+01 Coeff: -0.299D-03 0.105D-02-0.175D-02 0.562D-03 0.224D-02 0.142D-02 Coeff: 0.737D-02-0.491D-02-0.145D-01-0.250D-02 0.297D-01-0.240D-01 Coeff: -0.411D-02-0.165D+00 0.763D-01 0.110D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=1.14D-04 DE=-9.29D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.252020996461511 Delta-E= -0.000000014522 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.252020996461511 IErMin=17 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.977D-04 0.156D-03-0.243D-03 0.210D-02-0.275D-03 Coeff-Com: 0.505D-02-0.145D-02-0.141D-01 0.426D-03 0.157D-01-0.595D-03 Coeff-Com: -0.520D-02 0.231D-01-0.103D+00-0.818D-01 0.116D+01 Coeff: 0.300D-04-0.977D-04 0.156D-03-0.243D-03 0.210D-02-0.275D-03 Coeff: 0.505D-02-0.145D-02-0.141D-01 0.426D-03 0.157D-01-0.595D-03 Coeff: -0.520D-02 0.231D-01-0.103D+00-0.818D-01 0.116D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.98D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.252020994927079 Delta-E= -0.000000001534 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.252020994927079 IErMin=18 ErrMin= 5.47D-07 ErrMax= 5.47D-07 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05 0.473D-05 0.214D-04 0.139D-04 0.137D-03-0.771D-04 Coeff-Com: -0.177D-04 0.132D-03-0.501D-03 0.414D-03-0.101D-02 0.119D-02 Coeff-Com: 0.150D-02-0.435D-02 0.257D-01-0.102D-01-0.336D+00 0.132D+01 Coeff: -0.205D-05 0.473D-05 0.214D-04 0.139D-04 0.137D-03-0.771D-04 Coeff: -0.177D-04 0.132D-03-0.501D-03 0.414D-03-0.101D-02 0.119D-02 Coeff: 0.150D-02-0.435D-02 0.257D-01-0.102D-01-0.336D+00 0.132D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=8.00D-06 DE=-1.53D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.252020994639793 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.252020994639793 IErMin=19 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 7.16D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-04 0.169D-03-0.409D-03 0.432D-03-0.256D-04 0.128D-03 Coeff-Com: -0.410D-03-0.343D-04 0.154D-02-0.167D-03-0.339D-02-0.589D-04 Coeff-Com: 0.335D-04 0.208D-02-0.136D-01 0.133D-02 0.141D+00-0.845D+00 Coeff-Com: 0.172D+01 Coeff: -0.434D-04 0.169D-03-0.409D-03 0.432D-03-0.256D-04 0.128D-03 Coeff: -0.410D-03-0.343D-04 0.154D-02-0.167D-03-0.339D-02-0.589D-04 Coeff: 0.335D-04 0.208D-02-0.136D-01 0.133D-02 0.141D+00-0.845D+00 Coeff: 0.172D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=5.70D-06 DE=-2.87D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.252020994546342 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.252020994546342 IErMin=20 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 7.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.658D-04 0.156D-03-0.189D-03 0.194D-03-0.775D-04 Coeff-Com: 0.318D-03-0.577D-04-0.132D-02 0.207D-03 0.234D-02-0.157D-03 Coeff-Com: -0.446D-03-0.572D-03 0.307D-02 0.108D-03-0.340D-01 0.207D+00 Coeff-Com: -0.775D+00 0.160D+01 Coeff: 0.175D-04-0.658D-04 0.156D-03-0.189D-03 0.194D-03-0.775D-04 Coeff: 0.318D-03-0.577D-04-0.132D-02 0.207D-03 0.234D-02-0.157D-03 Coeff: -0.446D-03-0.572D-03 0.307D-02 0.108D-03-0.340D-01 0.207D+00 Coeff: -0.775D+00 0.160D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.96D-06 DE=-9.35D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.252020994521899 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.252020994521899 IErMin=20 ErrMin= 3.51D-08 ErrMax= 3.51D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-05-0.107D-04 0.280D-04-0.507D-04 0.345D-04-0.858D-04 Coeff-Com: 0.239D-04 0.361D-03-0.185D-04-0.759D-03 0.985D-04 0.116D-03 Coeff-Com: -0.101D-03 0.824D-04-0.197D-03-0.894D-03 0.975D-02 0.386D-01 Coeff-Com: -0.389D+00 0.134D+01 Coeff: 0.165D-05-0.107D-04 0.280D-04-0.507D-04 0.345D-04-0.858D-04 Coeff: 0.239D-04 0.361D-03-0.185D-04-0.759D-03 0.985D-04 0.116D-03 Coeff: -0.101D-03 0.824D-04-0.197D-03-0.894D-03 0.975D-02 0.386D-01 Coeff: -0.389D+00 0.134D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=6.92D-07 DE=-2.44D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.252020994526902 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.252020994521899 IErMin=20 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-06-0.397D-05 0.163D-04-0.109D-04 0.394D-04-0.940D-05 Coeff-Com: -0.162D-03 0.131D-04 0.296D-03-0.373D-04-0.403D-04 0.241D-04 Coeff-Com: -0.158D-04 0.158D-03 0.740D-03-0.421D-02 0.764D-02 0.286D-01 Coeff-Com: -0.433D+00 0.140D+01 Coeff: 0.717D-06-0.397D-05 0.163D-04-0.109D-04 0.394D-04-0.940D-05 Coeff: -0.162D-03 0.131D-04 0.296D-03-0.373D-04-0.403D-04 0.241D-04 Coeff: -0.158D-04 0.158D-03 0.740D-03-0.421D-02 0.764D-02 0.286D-01 Coeff: -0.433D+00 0.140D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.91D-07 DE= 5.00D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.252020994526106 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.10D-09 at cycle 23 NSaved= 20. NSaved=20 IEnMin=18 EnMin= 0.252020994521899 IErMin=20 ErrMin= 5.10D-09 ErrMax= 5.10D-09 EMaxC= 1.00D-01 BMatC= 2.30D-15 BMatP= 1.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.62D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.62D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.64D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.64D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.71D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.462D-04-0.177D-05-0.136D-03 0.243D-04 0.220D-04-0.124D-04 Coeff-Com: 0.415D-04-0.602D-04-0.561D-03 0.353D-02-0.529D-02-0.271D-02 Coeff-Com: 0.120D+00-0.636D+00 0.152D+01 Coeff: 0.462D-04-0.177D-05-0.136D-03 0.243D-04 0.220D-04-0.124D-04 Coeff: 0.415D-04-0.602D-04-0.561D-03 0.353D-02-0.529D-02-0.271D-02 Coeff: 0.120D+00-0.636D+00 0.152D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=7.12D-08 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 24 Pass 2 IDiag 1: RMSDP=3.68D-09 MaxDP=7.12D-08 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.252020994526 A.U. after 24 cycles Convg = 0.3677D-08 -V/T = 1.0017 KE=-1.440946675340D+02 PE=-1.143074569830D+03 EE= 6.141346289272D+02 Leave Link 502 at Tue Nov 17 14:04:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:04:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:04:30 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.0262617019 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:04:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 2.038D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:04:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:04:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.871908261497 Leave Link 401 at Tue Nov 17 14:04:31 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:04:33 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000518 CU -0.000516 UV -0.000590 TOTAL -230.537644 ITN= 1 MaxIt= 64 E= -230.5360196177 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5381130470 DE=-2.09D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5383984963 DE=-2.85D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5384421576 DE=-4.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5384504059 DE=-8.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5384500445 DE= 3.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5384490473 DE= 9.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5384481064 DE= 9.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5384476567 DE= 4.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5384474566 DE= 2.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5384474396 DE= 1.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5384474958 DE=-5.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5384475847 DE=-8.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5384476752 DE=-9.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5384477568 DE=-8.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5384478247 DE=-6.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5384478788 DE=-5.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5384479205 DE=-4.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5384479522 DE=-3.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5384479758 DE=-2.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5384479932 DE=-1.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5384480059 DE=-1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5384480152 DE=-9.27D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5671757006 ( 9) 0.8053878 ( 1)-0.3122989 ( 22)-0.2476694 ( 20) 0.2114991 ( 64)-0.1496140 ( 23)-0.1104124 ( 6) 0.1085410 ( 2)-0.0959868 ( 78) 0.0825444 ( 152)-0.0821424 ( 38) 0.0818578 ( 14) 0.0770429 ( 7)-0.0762816 ( 131) 0.0665124 ( 21)-0.0651773 ( 53) 0.0621637 ( 68)-0.0604011 ( 5)-0.0570825 ( 4) 0.0497050 ( 47)-0.0468641 ( 48) 0.0464701 ( 13) 0.0461448 ( 11) 0.0455915 ( 106)-0.0448560 ( 96) 0.0393102 ( 109) 0.0372846 ( 108) 0.0364656 ( 26)-0.0361338 ( 19) 0.0349622 ( 45)-0.0344464 ( 31) 0.0334590 ( 166)-0.0283591 ( 101) 0.0283298 ( 81) 0.0281996 ( 128)-0.0276259 ( 77)-0.0276015 ( 105) 0.0275492 ( 168) 0.0256915 ( 43) 0.0249828 ( 154)-0.0248759 ( 36)-0.0243624 ( 66)-0.0243471 ( 28) 0.0220010 ( 69) 0.0212513 ( 46)-0.0209064 ( 169) 0.0196820 ( 67)-0.0195651 ( 37) 0.0187997 ( 116)-0.0186584 ( 56) 0.0183974 ( ( 2) EIGENVALUE -230.5384480219 ( 1) 0.7589903 ( 9) 0.3037902 ( 14)-0.2486831 ( 5) 0.2451629 ( 13)-0.2036443 ( 4)-0.1804868 ( 11)-0.1540189 ( 47) 0.1080987 ( 20) 0.0949140 ( 52) 0.0812866 ( 30)-0.0771521 ( 17)-0.0745737 ( 101)-0.0662070 ( 41)-0.0637004 ( 37)-0.0626141 ( 69)-0.0621022 ( 22)-0.0602715 ( 28)-0.0582319 ( 67) 0.0496015 ( 73) 0.0462196 ( 32) 0.0459628 ( 58)-0.0450269 ( 49) 0.0446002 ( 23)-0.0433075 ( 57)-0.0410878 ( 88) 0.0403467 ( 125) 0.0401485 ( 64)-0.0400108 ( 38) 0.0381301 ( 65)-0.0371518 ( 80)-0.0366945 ( 59)-0.0359294 ( 24)-0.0340254 ( 152)-0.0308045 ( 7)-0.0301002 ( 91)-0.0298306 ( 160) 0.0286049 ( 131) 0.0265390 ( 53) 0.0259921 ( 144)-0.0259182 ( 29)-0.0257564 ( 63)-0.0256642 ( 112)-0.0256516 ( 55)-0.0255506 ( 123) 0.0255131 ( 162) 0.0251602 ( 137) 0.0247310 ( 71) 0.0246947 ( 158) 0.0242558 ( 6) 0.0236192 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192434D+01 2 -0.117912D-01 0.167001D+01 3 -0.372413D-02 0.136320D+00 0.169820D+01 4 0.151631D-01 0.309952D+00 -0.155689D+00 0.210712D+00 5 0.475559D-01 -0.612733D+00 0.355012D+00 -0.112003D+00 0.412343D+00 6 -0.131581D-02 -0.598900D-01 -0.392907D-01 -0.257558D-02 0.323573D-01 6 6 0.843896D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191510D+01 2 0.117910D-01 0.107071D+01 3 0.372416D-02 -0.136320D+00 0.181421D+01 4 -0.151631D-01 -0.309952D+00 0.155689D+00 0.161287D+00 5 -0.475560D-01 0.612733D+00 -0.355013D+00 0.112003D+00 0.944507D+00 6 0.131580D-02 0.598900D-01 0.392906D-01 0.257570D-02 -0.323573D-01 6 6 0.941833D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191972D+01 2 -0.106808D-06 0.137036D+01 3 0.140063D-07 0.115638D-07 0.175621D+01 4 0.118731D-07 0.899162D-08 0.126762D-06 0.185999D+00 5 -0.115548D-07 -0.189390D-06 -0.727264D-07 0.482583D-07 0.678425D+00 6 -0.687384D-08 -0.217135D-07 -0.509765D-07 0.620445D-07 0.241900D-07 6 6 0.892864D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:09:57 2009, MaxMem= 104857600 cpu: 324.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:09:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:09:58 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0287277 Derivative Coupling 0.0010967023 0.0029403285 -0.0014389453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0062546677 0.0035699471 -0.0058955337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0323569547 -0.0615124414 -0.0194294366 0.0281612928 0.0321299909 0.0293196220 -0.0478386245 -0.0011188176 0.0176709099 -0.0366965462 0.0164918885 -0.0101710366 -0.0035545375 -0.0037476528 0.0085045586 0.0132085394 0.0353055728 -0.0087236025 -0.0025995284 0.0010111190 0.0009825212 0.0169173684 -0.0293996667 -0.0071387396 -0.0006199091 0.0003369110 -0.0004504072 -0.0066863797 0.0039928207 -0.0032299101 Unscaled Gradient Difference 0.0078593571 0.0068697595 -0.0168883307 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0204310726 0.0016165778 0.0072370264 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0639909015 -0.0294271288 0.0223885928 0.0279347908 0.0125171516 0.0106933300 -0.0301340992 0.0553949280 -0.0850357770 -0.0471376222 -0.0000881714 0.0036933196 -0.0006632045 -0.0023315346 -0.0029570285 0.1119064676 0.0230068200 0.0825016520 -0.0033620213 0.0000235133 -0.0015870910 0.0105183758 -0.0533323297 -0.0341352765 -0.0005786583 0.0007587290 -0.0007868097 0.0080785883 -0.0150083147 0.0148763925 Gradient of iOther State 0.0006569234 0.0000196165 -0.0015966942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0032368066 -0.0048966206 0.0020889264 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0128575687 0.0261266007 0.0410283422 -0.0147210589 -0.0277485354 -0.0231931827 0.0180490451 0.0171529911 -0.0232785167 0.0285726018 -0.0228554234 -0.0020665258 0.0015934574 0.0024013546 -0.0041775463 -0.0321312048 0.0042778627 0.0001804350 0.0020453447 -0.0013175950 0.0021488778 -0.0276173459 0.0087025519 0.0058781203 0.0006523086 -0.0000063443 0.0011791435 0.0068055533 -0.0018564587 0.0018086205 Gradient of iVec State. 0.0085162805 0.0068893760 -0.0184850249 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0171942660 -0.0032800428 0.0093259527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0511333328 -0.0033005281 0.0634169350 0.0132137319 -0.0152313838 -0.0124998527 -0.0120850542 0.0725479191 -0.1083142937 -0.0185650204 -0.0229435949 0.0016267938 0.0009302530 0.0000698200 -0.0071345747 0.0797752628 0.0272846826 0.0826820870 -0.0013166766 -0.0012940817 0.0005617868 -0.0170989701 -0.0446297778 -0.0282571562 0.0000736503 0.0007523847 0.0003923338 0.0148841416 -0.0168647734 0.0166850130 The angle between DerCp and UGrDif has cos= 0.215 and it is: 1.354 rad or : 77.56 degrees. The length**2 of DerCp is:0.0152 and GrDif is:0.0453 But the length of DerCp is:0.1233 and GrDif is:0.2129 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1233) and UGrDif(L=0.2129) is 77.56 degs Angle of Force (L=0.2096) and UGrDif(L=0.2129) is 25.36 degs Angle of Force (L=0.2096) and DerCp (L=0.1233) is 94.84 degs Projected Gradient of iVec State. 0.0015826738 0.0018148557 -0.0031293540 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053609823 -0.0030421289 -0.0004945830 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0258631626 -0.0059035033 0.0324433848 0.0006421648 -0.0111561418 -0.0080873551 -0.0072114898 0.0192750501 -0.0185980147 0.0080338459 -0.0146537274 -0.0069487851 -0.0002072642 0.0004238674 -0.0000888804 -0.0201474522 0.0229576012 -0.0001706498 0.0005893043 -0.0008133499 0.0025610087 -0.0186910363 -0.0085050155 0.0006753647 0.0003158747 0.0001979845 0.0009169839 0.0038692341 -0.0005954922 0.0009208801 Projected Ivec Gradient: RMS= 0.00611 MAX= 0.03244 Leave Link 1003 at Tue Nov 17 14:11:20 2009, MaxMem= 104857600 cpu: 81.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.108314294 RMS 0.019137262 Leave Link 716 at Tue Nov 17 14:11:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:11:21 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.649932656 ECS= 2.106791356 EG= 0.233685870 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.990409883 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2748317175 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 Leave Link 301 at Tue Nov 17 14:11:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:11:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:11:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:11:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.246231469679657 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.246231469679657 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.75D-03 MaxDP=1.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.243816258815116 Delta-E= -0.002415210865 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.243816258815116 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 5.43D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.678D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.667D+00 0.167D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.47D-03 MaxDP=9.39D-03 DE=-2.42D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.243056458870413 Delta-E= -0.000759799945 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.243056458870413 IErMin= 3 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.267D+00-0.794D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.792D+00 0.153D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=2.77D-03 DE=-7.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.242993557732504 Delta-E= -0.000062901138 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.242993557732504 IErMin= 4 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 5.51D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.702D-01 0.229D+00-0.630D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.701D-01 0.229D+00-0.629D+00 0.147D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=2.06D-03 DE=-6.29D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.242971110987853 Delta-E= -0.000022446745 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.242971110987853 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 1.15D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.552D-01-0.187D+00 0.599D+00-0.238D+01 0.292D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.552D-01-0.187D+00 0.598D+00-0.238D+01 0.291D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=3.71D-03 DE=-2.24D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.242940888364103 Delta-E= -0.000030222624 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.242940888364103 IErMin= 6 ErrMin= 9.13D-05 ErrMax= 9.13D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-01-0.140D+00 0.123D+00 0.117D+01-0.298D+01 0.278D+01 Coeff: 0.518D-01-0.140D+00 0.123D+00 0.117D+01-0.298D+01 0.278D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.52D-04 MaxDP=4.49D-03 DE=-3.02D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.242919893814914 Delta-E= -0.000020994549 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.242919893814914 IErMin= 7 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.752D-02 0.353D-01-0.424D+00 0.843D+00-0.106D+01 Coeff-Com: 0.160D+01 Coeff: -0.451D-02 0.752D-02 0.353D-01-0.424D+00 0.843D+00-0.106D+01 Coeff: 0.160D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=1.79D-03 DE=-2.10D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.242916194820850 Delta-E= -0.000003698994 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.242916194820850 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.366D-02 0.101D-02 0.384D-01-0.668D-01 0.482D-01 Coeff-Com: -0.596D+00 0.158D+01 Coeff: 0.172D-02-0.366D-02 0.101D-02 0.384D-01-0.668D-01 0.482D-01 Coeff: -0.596D+00 0.158D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=1.00D-03 DE=-3.70D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.242915357363685 Delta-E= -0.000000837457 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.242915357363685 IErMin= 9 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.490D-02 0.131D-01-0.586D-01 0.108D+00-0.713D-01 Coeff-Com: 0.131D+00-0.626D+00 0.151D+01 Coeff: 0.148D-02-0.490D-02 0.131D-01-0.586D-01 0.108D+00-0.713D-01 Coeff: 0.131D+00-0.626D+00 0.151D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=2.37D-04 DE=-8.37D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.242915285566738 Delta-E= -0.000000071797 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.242915285566738 IErMin=10 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.257D-03-0.160D-02 0.205D-01-0.432D-01 0.363D-01 Coeff-Com: -0.553D-01 0.184D+00-0.683D+00 0.154D+01 Coeff: 0.199D-03-0.257D-03-0.160D-02 0.205D-01-0.432D-01 0.363D-01 Coeff: -0.553D-01 0.184D+00-0.683D+00 0.154D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.41D-05 DE=-7.18D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.242915277385805 Delta-E= -0.000000008181 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.242915277385805 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03 0.210D-02-0.289D-02-0.490D-02 0.185D-01-0.180D-01 Coeff-Com: 0.246D-01-0.741D-01 0.252D+00-0.771D+00 0.157D+01 Coeff: -0.786D-03 0.210D-02-0.289D-02-0.490D-02 0.185D-01-0.180D-01 Coeff: 0.246D-01-0.741D-01 0.252D+00-0.771D+00 0.157D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=1.75D-05 DE=-8.18D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.242915276590622 Delta-E= -0.000000000795 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.242915276590622 IErMin=12 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 6.61D-12 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.785D-03 0.852D-03 0.360D-02-0.961D-02 0.862D-02 Coeff-Com: -0.987D-02 0.262D-01-0.812D-01 0.257D+00-0.777D+00 0.158D+01 Coeff: 0.302D-03-0.785D-03 0.852D-03 0.360D-02-0.961D-02 0.862D-02 Coeff: -0.987D-02 0.262D-01-0.812D-01 0.257D+00-0.777D+00 0.158D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=4.35D-06 DE=-7.95D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.242915276506949 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.242915276506949 IErMin=13 ErrMin= 9.61D-08 ErrMax= 9.61D-08 EMaxC= 1.00D-01 BMatC= 8.13D-13 BMatP= 6.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.474D-03-0.844D-03 0.371D-03 0.975D-03-0.151D-02 Coeff-Com: 0.173D-02-0.285D-02 0.621D-02-0.259D-01 0.150D+00-0.635D+00 Coeff-Com: 0.151D+01 Coeff: -0.166D-03 0.474D-03-0.844D-03 0.371D-03 0.975D-03-0.151D-02 Coeff: 0.173D-02-0.285D-02 0.621D-02-0.259D-01 0.150D+00-0.635D+00 Coeff: 0.151D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.33D-06 DE=-8.37D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.242915276497087 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.242915276497087 IErMin=14 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 8.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-04-0.726D-04 0.134D-03-0.143D-04-0.923D-04 0.103D-03 Coeff-Com: 0.662D-04-0.995D-03 0.525D-02-0.136D-01 0.600D-02 0.156D+00 Coeff-Com: -0.829D+00 0.168D+01 Coeff: 0.244D-04-0.726D-04 0.134D-03-0.143D-04-0.923D-04 0.103D-03 Coeff: 0.662D-04-0.995D-03 0.525D-02-0.136D-01 0.600D-02 0.156D+00 Coeff: -0.829D+00 0.168D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=6.37D-07 DE=-9.86D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.242915276495779 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.242915276495779 IErMin=15 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-05 0.601D-05-0.244D-04 0.783D-04-0.199D-03 0.187D-03 Coeff-Com: -0.289D-03 0.106D-02-0.420D-02 0.119D-01-0.202D-01-0.270D-01 Coeff-Com: 0.322D+00-0.945D+00 0.166D+01 Coeff: -0.106D-05 0.601D-05-0.244D-04 0.783D-04-0.199D-03 0.187D-03 Coeff: -0.289D-03 0.106D-02-0.420D-02 0.119D-01-0.202D-01-0.270D-01 Coeff: 0.322D+00-0.945D+00 0.166D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.17D-07 DE=-1.31D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.242915276495580 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.05D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.242915276495580 IErMin=16 ErrMin= 3.05D-09 ErrMax= 3.05D-09 EMaxC= 1.00D-01 BMatC= 6.84D-16 BMatP= 9.95D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.90D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.277D-06-0.118D-05 0.293D-04-0.176D-04-0.962D-05 0.469D-04 Coeff-Com: -0.247D-03 0.114D-02-0.309D-02 0.361D-02 0.209D-01-0.144D+00 Coeff-Com: 0.403D+00-0.844D+00 0.156D+01 Coeff: -0.277D-06-0.118D-05 0.293D-04-0.176D-04-0.962D-05 0.469D-04 Coeff: -0.247D-03 0.114D-02-0.309D-02 0.361D-02 0.209D-01-0.144D+00 Coeff: 0.403D+00-0.844D+00 0.156D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=4.38D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.53D-09 MaxDP=4.38D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.242915276496 A.U. after 17 cycles Convg = 0.5526D-08 -V/T = 1.0049 KE=-4.936094374705D+01 PE=-1.684512917631D+02 EE= 9.878031906921D+01 Leave Link 502 at Tue Nov 17 14:11:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:11:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.242915276496 ONIOM: gridpoint 2 method: high system: model energy: -230.538448021922 ONIOM: gridpoint 3 method: low system: real energy: 0.252020994526 ONIOM: extrapolated energy = -230.529342303892 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1232) and UGrDif(L=0.2143) is 78.50 degs Angle of Force (L=0.2109) and UGrDif(L=0.2143) is 25.16 degs Angle of Force (L=0.2109) and DerCp (L=0.1232) is 95.49 degs Conical Intersection: SCoef= 0.26804819 EDif= -0.02872768 (' Scaled Projected Gradient of iVec State. ') 0.0026937974 0.0026589173 -0.0055956441 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001806067 -0.0018972647 0.0010954753 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0081506274 -0.0143135674 0.0390796000 0.0081078493 -0.0079200193 -0.0053332207 -0.0151672851 0.0343981866 -0.0419025099 -0.0046244118 -0.0147700357 -0.0058840133 -0.0003683658 -0.0001914293 -0.0009434023 0.0103171383 0.0290385164 0.0223922544 -0.0003136267 -0.0008125890 0.0021224072 -0.0148877697 -0.0218803795 -0.0107343424 0.0001614304 0.0004031517 0.0007047885 0.0061112230 -0.0047134873 0.0049986073 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:11:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002693797 -0.002658917 0.005595644 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000180607 0.001897265 -0.001095475 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.008150627 0.014313567 -0.039079600 32 6 -0.008107849 0.007920019 0.005333221 33 6 0.015167285 -0.034398187 0.041902510 34 6 0.004624412 0.014770036 0.005884013 35 1 0.000368366 0.000191429 0.000943402 36 6 -0.010317138 -0.029038516 -0.022392254 37 1 0.000313627 0.000812589 -0.002122407 38 6 0.014887770 0.021880380 0.010734342 39 1 -0.000161430 -0.000403152 -0.000704788 40 1 -0.006111223 0.004713487 -0.004998607 ------------------------------------------------------------------- Cartesian Forces: Max 0.041902510 RMS 0.008066103 Leave Link 716 at Tue Nov 17 14:11:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040160990 RMS 0.004053665 Search for a local minimum. Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.00460 0.00526 0.00531 0.00542 0.00698 Eigenvalues --- 0.00845 0.01041 0.01079 0.01283 0.01601 Eigenvalues --- 0.01868 0.01990 0.02107 0.02215 0.02355 Eigenvalues --- 0.02824 0.02997 0.03454 0.03637 0.03678 Eigenvalues --- 0.03710 0.03938 0.04165 0.04242 0.04645 Eigenvalues --- 0.04768 0.04909 0.04959 0.04971 0.04976 Eigenvalues --- 0.05055 0.05172 0.05543 0.06085 0.06453 Eigenvalues --- 0.06637 0.07172 0.07537 0.07851 0.08037 Eigenvalues --- 0.08131 0.08159 0.08435 0.08464 0.08496 Eigenvalues --- 0.08520 0.08522 0.08538 0.08683 0.09194 Eigenvalues --- 0.11998 0.12107 0.12193 0.12210 0.12309 Eigenvalues --- 0.12318 0.12347 0.13353 0.14020 0.15398 Eigenvalues --- 0.15913 0.16006 0.16687 0.16976 0.19941 Eigenvalues --- 0.20432 0.21856 0.21884 0.21923 0.21927 Eigenvalues --- 0.22762 0.23934 0.23997 0.29477 0.29913 Eigenvalues --- 0.30027 0.30346 0.30403 0.30575 0.30629 Eigenvalues --- 0.30671 0.30765 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33916 0.34715 0.35286 Eigenvalues --- 0.36482 0.36491 0.36520 0.36593 0.39734 Eigenvalues --- 0.43281 0.48291 0.73104 1.837531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.63 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04425110 RMS(Int)= 0.00052147 Iteration 2 RMS(Cart)= 0.00120188 RMS(Int)= 0.00016175 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00016175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12392 0.00000 0.00000 -0.00002 -0.00002 2.12390 R2 2.12546 0.00000 0.00000 0.00000 0.00000 2.12547 R3 2.87550 0.00016 0.00000 -0.00068 -0.00059 2.87491 R4 2.80420 0.00040 0.00000 0.00049 0.00066 2.80486 R5 2.12068 0.00000 0.00000 0.00001 0.00001 2.12069 R6 2.12126 0.00000 0.00000 0.00001 0.00001 2.12127 R7 2.88179 0.00004 0.00000 0.00156 0.00146 2.88326 R8 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 R9 2.11958 0.00000 0.00000 0.00001 0.00001 2.11959 R10 2.87577 -0.00070 0.00000 0.00143 0.00132 2.87709 R11 2.12527 0.00000 0.00000 -0.00001 -0.00001 2.12526 R12 2.11983 0.00000 0.00000 -0.00001 -0.00001 2.11983 R13 2.87831 -0.00004 0.00000 0.00170 0.00158 2.87989 R14 2.11922 0.00000 0.00000 -0.00001 -0.00001 2.11921 R15 2.12023 0.00001 0.00000 0.00003 0.00003 2.12025 R16 2.88516 -0.00074 0.00000 0.00201 0.00186 2.88702 R17 2.11931 0.00000 0.00000 0.00001 0.00001 2.11931 R18 2.11985 -0.00001 0.00000 -0.00003 -0.00003 2.11982 R19 2.87099 -0.00028 0.00000 0.00100 0.00087 2.87186 R20 2.12545 0.00000 0.00000 0.00002 0.00002 2.12547 R21 2.11996 0.00000 0.00000 0.00001 0.00001 2.11997 R22 2.87383 -0.00078 0.00000 0.00130 0.00120 2.87503 R23 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 R24 2.12094 0.00000 0.00000 -0.00001 -0.00001 2.12093 R25 2.87338 -0.00025 0.00000 0.00088 0.00079 2.87417 R26 2.12058 0.00000 0.00000 -0.00001 -0.00001 2.12057 R27 2.12130 0.00000 0.00000 0.00001 0.00001 2.12131 R28 2.87192 0.00020 0.00000 0.00003 0.00015 2.87207 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12419 0.00001 0.00000 0.00003 0.00003 2.12422 R31 2.81240 0.00016 0.00000 -0.00006 0.00009 2.81249 R32 2.82105 -0.01701 0.00000 0.00540 0.00555 2.82660 R33 2.85820 -0.04016 0.00000 -0.02604 -0.02590 2.83229 R34 2.63386 -0.00889 0.00000 -0.01492 -0.01474 2.61912 R35 2.02884 0.00020 0.00000 0.00003 0.00003 2.02887 R36 2.76945 -0.00008 0.00000 -0.00108 -0.00114 2.76831 R37 2.03485 0.00014 0.00000 -0.00063 -0.00063 2.03421 R38 2.67331 -0.00737 0.00000 0.00134 0.00134 2.67466 R39 2.02784 0.00073 0.00000 0.00046 0.00046 2.02831 R40 2.86570 -0.03340 0.00000 -0.02580 -0.02593 2.83978 R41 2.02849 0.00137 0.00000 0.00097 0.00097 2.02947 A1 1.88467 0.00019 0.00000 0.00312 0.00311 1.88778 A2 1.88749 -0.00074 0.00000 -0.00134 -0.00147 1.88602 A3 1.92173 0.00019 0.00000 0.00197 0.00191 1.92364 A4 1.94847 -0.00001 0.00000 0.00974 0.00975 1.95822 A5 1.95890 -0.00095 0.00000 0.00671 0.00662 1.96552 A6 1.86164 0.00132 0.00000 -0.02051 -0.02037 1.84127 A7 1.89753 -0.00028 0.00000 -0.00174 -0.00175 1.89578 A8 1.90788 0.00009 0.00000 0.00667 0.00677 1.91465 A9 1.94064 0.00034 0.00000 -0.01084 -0.01103 1.92961 A10 1.87726 0.00005 0.00000 0.00145 0.00141 1.87867 A11 1.90884 0.00041 0.00000 0.00026 0.00035 1.90919 A12 1.93032 -0.00062 0.00000 0.00450 0.00450 1.93481 A13 1.89809 -0.00013 0.00000 -0.00413 -0.00425 1.89384 A14 1.91258 -0.00034 0.00000 0.00159 0.00158 1.91416 A15 1.97345 0.00081 0.00000 0.00479 0.00497 1.97842 A16 1.87112 0.00012 0.00000 0.00009 0.00013 1.87124 A17 1.89695 -0.00041 0.00000 -0.00505 -0.00513 1.89183 A18 1.90880 -0.00008 0.00000 0.00237 0.00232 1.91113 A19 1.90619 -0.00011 0.00000 0.00151 0.00157 1.90776 A20 1.89949 0.00033 0.00000 -0.00001 0.00017 1.89966 A21 1.97661 -0.00036 0.00000 -0.00203 -0.00242 1.97419 A22 1.86072 -0.00005 0.00000 -0.00065 -0.00071 1.86001 A23 1.91245 0.00021 0.00000 0.00021 0.00026 1.91271 A24 1.90476 -0.00001 0.00000 0.00104 0.00123 1.90598 A25 1.89159 0.00023 0.00000 -0.00254 -0.00242 1.88917 A26 1.92668 0.00048 0.00000 -0.00033 -0.00044 1.92623 A27 1.97933 -0.00118 0.00000 0.00627 0.00624 1.98558 A28 1.86095 -0.00018 0.00000 -0.00103 -0.00104 1.85991 A29 1.88628 0.00056 0.00000 -0.00328 -0.00321 1.88308 A30 1.91465 0.00015 0.00000 0.00036 0.00030 1.91495 A31 1.90309 0.00064 0.00000 -0.00145 -0.00131 1.90178 A32 1.90622 -0.00003 0.00000 0.00072 0.00103 1.90725 A33 1.96757 -0.00100 0.00000 0.00305 0.00230 1.96987 A34 1.85851 -0.00015 0.00000 -0.00166 -0.00177 1.85674 A35 1.90295 0.00016 0.00000 -0.00088 -0.00054 1.90242 A36 1.92222 0.00042 0.00000 -0.00009 0.00002 1.92224 A37 1.89095 0.00027 0.00000 -0.00211 -0.00233 1.88863 A38 1.92469 0.00010 0.00000 0.00179 0.00184 1.92652 A39 1.97695 -0.00062 0.00000 0.00073 0.00103 1.97798 A40 1.86507 -0.00009 0.00000 0.00010 0.00014 1.86521 A41 1.88588 -0.00017 0.00000 -0.00046 -0.00046 1.88541 A42 1.91635 0.00053 0.00000 -0.00017 -0.00035 1.91600 A43 1.94463 0.00025 0.00000 0.00470 0.00466 1.94930 A44 1.87877 -0.00037 0.00000 -0.00417 -0.00395 1.87482 A45 1.93557 0.00019 0.00000 -0.00181 -0.00218 1.93339 A46 1.87260 0.00004 0.00000 -0.00007 -0.00011 1.87249 A47 1.94562 -0.00017 0.00000 0.00441 0.00466 1.95028 A48 1.88318 0.00004 0.00000 -0.00362 -0.00369 1.87949 A49 1.89315 0.00027 0.00000 -0.00413 -0.00420 1.88895 A50 1.95904 -0.00061 0.00000 0.00768 0.00785 1.96689 A51 1.91254 0.00062 0.00000 -0.00750 -0.00778 1.90477 A52 1.88232 0.00010 0.00000 0.00064 0.00062 1.88294 A53 1.87499 -0.00050 0.00000 -0.00473 -0.00456 1.87043 A54 1.93907 0.00012 0.00000 0.00738 0.00733 1.94639 A55 1.93026 -0.00040 0.00000 0.00361 0.00361 1.93387 A56 1.91622 -0.00034 0.00000 0.00300 0.00274 1.91896 A57 1.83584 0.00136 0.00000 -0.01595 -0.01553 1.82030 A58 1.89172 0.00019 0.00000 0.00276 0.00279 1.89451 A59 1.95922 -0.00084 0.00000 0.00575 0.00569 1.96491 A60 1.93038 0.00003 0.00000 0.00055 0.00033 1.93071 A61 2.08635 -0.00026 0.00000 0.00322 0.00257 2.08892 A62 2.12206 -0.00410 0.00000 0.00134 0.00009 2.12215 A63 2.06488 0.00465 0.00000 0.00518 0.00467 2.06955 A64 2.02712 -0.00298 0.00000 -0.00242 -0.00230 2.02483 A65 2.09986 0.00068 0.00000 -0.00431 -0.00441 2.09545 A66 2.15542 0.00233 0.00000 0.00722 0.00712 2.16255 A67 1.43822 0.00991 0.00000 0.00378 0.00383 1.44205 A68 2.05850 0.00034 0.00000 0.01149 0.01123 2.06973 A69 2.08260 0.00166 0.00000 0.01351 0.01331 2.09590 A70 1.98275 0.00441 0.00000 0.00164 0.00162 1.98437 A71 2.15246 -0.00201 0.00000 0.00028 0.00026 2.15272 A72 2.14788 -0.00237 0.00000 -0.00205 -0.00207 2.14581 A73 2.06633 0.00331 0.00000 0.01750 0.01744 2.08377 A74 2.10577 -0.00037 0.00000 -0.01458 -0.01460 2.09117 A75 2.11085 -0.00298 0.00000 -0.00322 -0.00324 2.10761 A76 2.15163 0.00099 0.00000 0.00350 0.00382 2.15545 A77 2.09559 0.00244 0.00000 0.00191 0.00172 2.09731 A78 2.00878 -0.00310 0.00000 -0.00200 -0.00223 2.00655 D1 2.86824 -0.00006 0.00000 -0.00759 -0.00760 2.86064 D2 0.82361 -0.00001 0.00000 -0.01207 -0.01211 0.81150 D3 -1.31252 0.00049 0.00000 -0.01512 -0.01505 -1.32758 D4 0.79731 0.00018 0.00000 -0.01632 -0.01630 0.78100 D5 -1.24732 0.00023 0.00000 -0.02080 -0.02081 -1.26813 D6 2.89973 0.00073 0.00000 -0.02385 -0.02375 2.87598 D7 -1.34836 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D26 -1.19587 0.00006 0.00000 -0.01633 -0.01645 -1.21232 D27 2.96558 0.00006 0.00000 -0.01630 -0.01652 2.94906 D28 -1.28026 0.00005 0.00000 -0.01063 -0.01059 -1.29085 D29 2.97792 -0.00001 0.00000 -0.01068 -0.01071 2.96721 D30 0.85618 0.00000 0.00000 -0.01066 -0.01078 0.84540 D31 2.96547 0.00018 0.00000 -0.00922 -0.00914 2.95633 D32 0.94046 0.00012 0.00000 -0.00927 -0.00925 0.93120 D33 -1.18128 0.00013 0.00000 -0.00924 -0.00933 -1.19061 D34 1.41465 0.00034 0.00000 -0.01699 -0.01691 1.39774 D35 -0.61748 0.00015 0.00000 -0.01410 -0.01402 -0.63150 D36 -2.77401 0.00045 0.00000 -0.01892 -0.01868 -2.79269 D37 -2.73559 0.00010 0.00000 -0.01630 -0.01637 -2.75196 D38 1.51547 -0.00008 0.00000 -0.01341 -0.01348 1.50199 D39 -0.64106 0.00022 0.00000 -0.01822 -0.01814 -0.65920 D40 -0.70414 0.00016 0.00000 -0.01637 -0.01638 -0.72051 D41 -2.73626 -0.00003 0.00000 -0.01347 -0.01349 -2.74975 D42 1.39040 0.00027 0.00000 -0.01829 -0.01815 1.37225 D43 -2.68835 0.00002 0.00000 0.00733 0.00709 -2.68126 D44 -0.66396 0.00018 0.00000 0.00495 0.00482 -0.65914 D45 1.47884 0.00002 0.00000 0.00745 0.00717 1.48601 D46 -0.59080 -0.00005 0.00000 0.00581 0.00575 -0.58505 D47 1.43358 0.00011 0.00000 0.00343 0.00348 1.43706 D48 -2.70680 -0.00005 0.00000 0.00593 0.00583 -2.70097 D49 1.43174 0.00013 0.00000 0.00296 0.00290 1.43464 D50 -2.82706 0.00029 0.00000 0.00057 0.00063 -2.82643 D51 -0.68427 0.00013 0.00000 0.00307 0.00298 -0.68128 D52 -0.50362 0.00033 0.00000 -0.00442 -0.00447 -0.50809 D53 1.53198 0.00043 0.00000 -0.00453 -0.00463 1.52736 D54 -2.59570 0.00075 0.00000 -0.00286 -0.00293 -2.59863 D55 -2.61970 0.00006 0.00000 -0.00398 -0.00395 -2.62365 D56 -0.58409 0.00016 0.00000 -0.00409 -0.00411 -0.58820 D57 1.57141 0.00047 0.00000 -0.00242 -0.00241 1.56900 D58 1.63020 -0.00009 0.00000 -0.00142 -0.00151 1.62869 D59 -2.61738 0.00001 0.00000 -0.00153 -0.00167 -2.61905 D60 -0.46188 0.00032 0.00000 0.00014 0.00002 -0.46185 D61 -1.27492 0.00003 0.00000 -0.01154 -0.01173 -1.28665 D62 0.77370 0.00000 0.00000 -0.01152 -0.01165 0.76205 D63 2.83003 -0.00007 0.00000 -0.01941 -0.01965 2.81038 D64 2.91330 0.00020 0.00000 -0.00904 -0.00913 2.90416 D65 -1.32127 0.00016 0.00000 -0.00902 -0.00906 -1.33033 D66 0.73506 0.00010 0.00000 -0.01691 -0.01706 0.71801 D67 0.88516 0.00012 0.00000 -0.00881 -0.00886 0.87630 D68 2.93378 0.00008 0.00000 -0.00878 -0.00878 2.92500 D69 -1.29308 0.00002 0.00000 -0.01668 -0.01678 -1.30985 D70 0.72397 0.00045 0.00000 0.03795 0.03781 0.76178 D71 2.80199 0.00038 0.00000 0.04071 0.04060 2.84259 D72 -1.31806 0.00056 0.00000 0.05013 0.04986 -1.26819 D73 -1.45371 0.00011 0.00000 0.02991 0.02989 -1.42382 D74 0.62431 0.00004 0.00000 0.03268 0.03268 0.65699 D75 2.78745 0.00022 0.00000 0.04210 0.04194 2.82939 D76 2.77761 0.00014 0.00000 0.02970 0.02964 2.80725 D77 -1.42756 0.00006 0.00000 0.03246 0.03242 -1.39513 D78 0.73559 0.00025 0.00000 0.04189 0.04168 0.77727 D79 2.81376 0.00047 0.00000 -0.04923 -0.04919 2.76457 D80 -1.38268 0.00024 0.00000 -0.04165 -0.04168 -1.42436 D81 0.69468 0.00087 0.00000 -0.04844 -0.04858 0.64610 D82 0.76035 0.00010 0.00000 -0.03757 -0.03754 0.72281 D83 2.84709 -0.00013 0.00000 -0.02999 -0.03003 2.81707 D84 -1.35873 0.00050 0.00000 -0.03678 -0.03693 -1.39566 D85 -1.29463 0.00022 0.00000 -0.03962 -0.03961 -1.33424 D86 0.79211 -0.00001 0.00000 -0.03203 -0.03210 0.76001 D87 2.86947 0.00062 0.00000 -0.03882 -0.03900 2.83047 D88 1.35951 0.00118 0.00000 0.02150 0.02170 1.38121 D89 -1.62878 -0.00149 0.00000 -0.05383 -0.05363 -1.68240 D90 -0.74056 0.00126 0.00000 0.02402 0.02403 -0.71653 D91 2.55434 -0.00141 0.00000 -0.05130 -0.05130 2.50304 D92 -2.85581 0.00157 0.00000 0.01616 0.01626 -2.83955 D93 0.43909 -0.00110 0.00000 -0.05916 -0.05907 0.38002 D94 2.54983 0.00052 0.00000 -0.07338 -0.07350 2.47633 D95 -0.55099 -0.00040 0.00000 -0.08651 -0.08651 -0.63750 D96 -0.74006 0.00235 0.00000 -0.00085 -0.00083 -0.74089 D97 2.44230 0.00143 0.00000 -0.01398 -0.01384 2.42846 D98 -2.00696 -0.00563 0.00000 0.06373 0.06382 -1.94314 D99 0.07426 0.00159 0.00000 0.08281 0.08292 0.15718 D100 1.28611 -0.00786 0.00000 -0.01054 -0.01052 1.27559 D101 -2.91585 -0.00064 0.00000 0.00854 0.00857 -2.90728 D102 -0.10881 -0.00014 0.00000 -0.00855 -0.00844 -0.11725 D103 3.04698 -0.00178 0.00000 0.00210 0.00218 3.04916 D104 2.99057 0.00076 0.00000 0.00474 0.00482 2.99540 D105 -0.13682 -0.00088 0.00000 0.01538 0.01544 -0.12138 D106 -1.29281 0.00585 0.00000 0.01435 0.01419 -1.27862 D107 1.82573 0.00370 0.00000 -0.00060 -0.00068 1.82505 D108 2.93333 -0.00039 0.00000 -0.00304 -0.00319 2.93014 D109 -0.23132 -0.00254 0.00000 -0.01800 -0.01806 -0.24938 D110 3.00130 -0.00176 0.00000 0.03350 0.03350 3.03480 D111 0.10864 -0.00355 0.00000 0.01791 0.01796 0.12660 D112 -0.15445 -0.00013 0.00000 0.02291 0.02295 -0.13150 D113 -3.04711 -0.00192 0.00000 0.00732 0.00741 -3.03970 D114 -2.12782 -0.01015 0.00000 -0.04146 -0.04155 -2.16938 D115 0.77347 -0.00862 0.00000 -0.02615 -0.02623 0.74724 D116 1.03690 -0.00804 0.00000 -0.02631 -0.02639 1.01051 D117 -2.34500 -0.00650 0.00000 -0.01100 -0.01106 -2.35606 Item Value Threshold Converged? Maximum Force 0.040161 0.000450 NO RMS Force 0.004054 0.000300 NO Maximum Displacement 0.244207 0.001800 NO RMS Displacement 0.044414 0.001200 NO Predicted change in Energy=-2.394827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:11:26 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501037 1.604172 1.911386 2 1 0 -0.753526 0.561681 1.575745 3 1 0 -1.310410 1.953225 2.610053 4 6 0 -0.390116 2.483833 0.675120 5 1 0 -0.434181 3.558602 0.994969 6 1 0 -1.264069 2.294776 -0.003502 7 6 0 0.926924 2.224853 -0.050318 8 1 0 1.230941 1.159951 0.132381 9 1 0 0.778613 2.342719 -1.155845 10 6 0 2.058505 3.133303 0.410345 11 1 0 2.078059 3.162096 1.534443 12 1 0 1.845499 4.179827 0.067165 13 6 0 3.423016 2.701884 -0.113565 14 1 0 3.522910 3.061876 -1.170946 15 1 0 3.491627 1.582552 -0.148904 16 6 0 4.596058 3.265200 0.686846 17 1 0 5.495344 3.328793 0.019774 18 1 0 4.359786 4.315998 1.000453 19 6 0 4.940678 2.421282 1.902821 20 1 0 4.001247 1.913523 2.255963 21 1 0 5.663707 1.610316 1.623377 22 6 0 5.500625 3.233628 3.060930 23 1 0 6.553394 3.566130 2.863160 24 1 0 4.871597 4.158052 3.158021 25 6 0 5.389786 2.460131 4.365803 26 1 0 5.704313 1.400275 4.173417 27 1 0 6.050944 2.874880 5.172628 28 6 0 3.934179 2.424055 4.801470 29 1 0 3.749678 1.568309 5.507614 30 1 0 3.666310 3.382726 5.323742 31 6 0 3.173102 2.289710 3.529553 32 6 0 3.065195 0.952250 2.868572 33 6 0 2.589166 3.482192 2.834309 34 6 0 1.843842 0.660985 2.281719 35 1 0 3.896309 0.272942 2.890418 36 6 0 1.325044 2.865822 3.244307 37 1 0 2.850643 4.464358 3.188917 38 6 0 0.844156 1.629553 2.538171 39 1 0 1.662598 -0.226717 1.706233 40 1 0 0.771025 3.279575 4.066034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123918 0.000000 3 H 1.124748 1.821073 0.000000 4 C 1.521335 2.153569 2.207363 0.000000 5 H 2.159650 3.069335 2.439981 1.122218 0.000000 6 H 2.173925 2.399645 2.636186 1.122526 1.811882 7 C 2.504516 2.869518 3.486691 1.525754 2.173504 8 H 2.522288 2.525734 3.636840 2.162187 3.044703 9 H 3.404536 3.602934 4.324085 2.176758 2.752316 10 C 3.338057 3.984836 4.192957 2.547090 2.595409 11 H 3.036602 3.844702 3.755000 2.700068 2.599923 12 H 3.942256 4.703373 4.624262 2.871233 2.538441 13 C 4.550120 4.987759 5.512159 3.899942 4.103752 14 H 5.274260 5.664202 6.235867 4.365073 4.538336 15 H 4.492953 4.694456 5.550567 4.069306 4.541496 16 C 5.498990 6.059472 6.348729 5.047039 5.048201 17 H 6.519900 7.009017 7.410804 5.981812 6.013575 18 H 5.640159 6.369600 6.350167 5.101396 4.853431 19 C 5.502728 5.999088 6.308356 5.470698 5.568376 20 H 4.526036 4.989793 5.323594 4.701956 4.895857 21 H 6.171471 6.502521 7.051909 6.189588 6.432336 22 C 6.324281 6.961284 6.944992 6.399618 6.292513 23 H 7.383776 8.004700 8.031496 7.360110 7.233007 24 H 6.077960 6.861448 6.586253 6.054208 5.761025 25 C 6.438837 7.009195 6.944943 6.857768 6.818193 26 H 6.607930 7.011050 7.208065 7.110152 7.241687 27 H 7.428247 8.036744 7.848934 7.865606 7.744492 28 C 5.356859 5.987346 5.703481 5.977447 5.904169 29 H 5.568009 6.062321 5.843672 6.428770 6.467605 30 H 5.672232 6.445210 5.845967 6.234765 5.965169 31 C 4.072803 4.714006 4.589180 4.569682 4.587667 32 C 3.749562 4.050502 4.496076 4.369915 4.748588 33 C 3.732037 4.613778 4.194606 3.812472 3.539723 34 C 2.554448 2.693432 3.424469 3.300682 3.904010 35 H 4.697587 4.840732 5.478309 5.307450 5.756859 36 C 2.589018 3.523296 2.860197 3.112622 2.938425 37 H 4.587648 5.551868 4.894408 4.554578 4.052638 38 C 1.484267 2.149232 2.179927 2.392526 2.781519 39 H 2.841753 2.544848 3.795762 3.553014 4.385319 40 H 3.011250 3.989077 2.865564 3.671478 3.310863 6 7 8 9 10 6 H 0.000000 7 C 2.192608 0.000000 8 H 2.744334 1.122417 0.000000 9 H 2.345793 1.121641 1.806396 0.000000 10 C 3.451652 1.522488 2.157833 2.171658 0.000000 11 H 3.779860 2.171407 2.586884 3.097998 1.124637 12 H 3.637008 2.163217 3.082464 2.451319 1.121764 13 C 4.706019 2.542053 2.691327 2.864998 1.523973 14 H 4.986635 2.948823 3.251015 2.837002 2.156400 15 H 4.810930 2.645746 2.316984 2.992028 2.184359 16 C 5.979916 3.884363 4.007931 4.338129 2.555978 17 H 6.838085 4.700432 4.785571 4.960038 3.464480 18 H 6.059786 4.154702 4.528117 4.622580 2.653843 19 C 6.492223 4.468060 4.299717 5.165694 3.322857 20 H 5.742308 3.855817 3.571004 4.712750 2.944218 21 H 7.149077 5.061228 4.698437 5.667859 4.097367 22 C 7.485538 5.622832 5.577341 6.393145 4.345556 23 H 8.422994 6.476461 6.447895 7.141234 5.138839 24 H 7.149365 5.439774 5.603345 6.217507 4.063658 25 C 7.961907 6.282883 6.075222 7.194811 5.215002 26 H 8.173442 6.429877 6.033141 7.317907 5.518697 27 H 8.979881 7.345562 7.181748 8.254105 6.219782 28 C 7.079990 5.711664 5.541285 6.741944 4.827335 29 H 7.485841 6.268142 5.950119 7.336800 5.593874 30 H 7.339742 6.142104 6.149958 7.169761 5.175783 31 C 5.671948 4.226700 4.072974 5.262066 3.418104 32 C 5.365977 3.835576 3.300662 4.832990 3.437048 33 C 4.930573 3.558796 3.812872 4.527453 2.505779 34 C 4.189346 2.953780 2.290036 3.972378 3.108131 35 H 6.252366 4.612497 3.936716 5.511465 4.208319 36 C 4.192597 3.379926 3.550061 4.464702 2.939533 37 H 5.641763 4.382776 4.783822 5.260382 3.181140 38 C 3.368566 2.657350 2.481522 3.762799 2.874640 39 H 4.224512 3.104333 2.141538 3.946508 3.622955 40 H 4.655380 4.252188 4.491988 5.305260 3.878539 11 12 13 14 15 11 H 0.000000 12 H 1.800768 0.000000 13 C 2.176381 2.169224 0.000000 14 H 3.068675 2.365679 1.121440 0.000000 15 H 2.706804 3.082573 1.121990 1.798318 0.000000 16 C 2.658828 2.964139 1.527747 2.155082 2.179346 17 H 3.741637 3.748049 2.169180 2.319387 2.663211 18 H 2.612070 2.685369 2.173462 2.643512 3.089732 19 C 2.979781 4.005277 2.539262 3.445065 2.648167 20 H 2.403784 3.817620 2.563304 3.645713 2.480451 21 H 3.908043 4.858280 3.037958 3.807661 2.803512 22 C 3.748231 4.818492 3.831009 4.674359 4.130999 23 H 4.685867 5.509853 4.405347 5.070712 4.730912 24 H 3.381092 4.325637 3.862912 4.664817 4.412853 25 C 4.413262 5.830747 4.898099 5.873918 4.975513 26 H 4.818497 6.283125 5.027597 6.006801 4.859184 27 H 5.394691 6.741988 5.905910 6.831315 6.044743 28 C 3.829275 5.464335 4.949348 6.020441 5.040851 29 H 4.595710 6.328065 5.743637 6.847287 5.662419 30 H 4.114609 5.619816 5.485167 6.504190 5.763766 31 C 2.437342 4.162115 3.674868 4.776326 3.759332 32 C 2.763649 4.444411 3.475975 4.580145 3.111959 33 C 1.432949 2.949038 3.161353 4.134080 3.650018 34 C 2.620846 4.157703 3.520858 4.528182 3.077728 35 H 3.673133 5.238351 3.892002 4.940876 3.334115 36 C 1.891678 3.477315 3.962786 4.935941 4.225488 37 H 2.242778 3.291901 3.786861 4.628964 4.456087 38 C 2.208772 3.689506 3.851249 4.794248 3.772491 39 H 3.418504 4.705064 3.871362 4.749080 3.171803 40 H 2.851507 4.237441 4.983556 5.919985 5.295967 16 17 18 19 20 16 C 0.000000 17 H 1.121492 0.000000 18 H 1.121762 1.796050 0.000000 19 C 1.519722 2.162659 2.177534 0.000000 20 H 2.154752 3.039055 2.734363 1.124748 0.000000 21 H 2.180735 2.356491 3.067402 1.121839 1.804403 22 C 2.540770 3.042648 2.592027 1.521402 2.153783 23 H 2.942459 3.043130 2.973869 2.198586 3.100524 24 H 2.641934 3.305348 2.223061 2.143985 2.570822 25 C 3.848749 4.433247 3.978784 2.503895 2.584230 26 H 4.106380 4.584278 4.514078 2.604074 2.615433 27 H 4.731943 5.202560 4.726932 3.482827 3.692208 28 C 4.251557 5.110812 4.267121 3.068422 2.597065 29 H 5.180310 6.021880 5.313806 3.891090 3.279588 30 H 4.730650 5.610735 4.476912 3.775062 3.417896 31 C 3.325262 4.334864 3.451146 2.405805 1.565047 32 C 3.528910 4.435001 4.059635 2.570636 1.474968 33 C 2.947253 4.048582 2.682044 2.742775 2.188420 34 C 4.110991 5.056388 4.618521 3.582262 2.494777 35 H 3.781400 4.487286 4.486990 2.584845 1.762116 36 C 4.171288 5.291820 4.043210 3.882012 3.007618 37 H 3.277928 4.281053 2.662499 3.193188 2.949754 38 C 4.492161 5.555474 4.684145 4.220427 3.182375 39 H 4.673095 5.493245 5.330028 4.218572 3.217470 40 H 5.103920 6.220437 4.832304 4.775162 3.946745 21 22 23 24 25 21 H 0.000000 22 C 2.174464 0.000000 23 H 2.480688 1.121603 0.000000 24 H 3.077910 1.122347 1.807140 0.000000 25 C 2.884115 1.520946 2.198898 2.147135 0.000000 26 H 2.558998 2.154136 2.669951 3.054469 1.122157 27 H 3.787645 2.211520 2.462504 2.663838 1.122547 28 C 3.708599 2.477628 3.452776 2.566402 1.519835 29 H 4.330424 3.438804 4.341112 3.672337 2.188386 30 H 4.563303 2.916721 3.797809 2.596958 2.176969 31 C 3.209080 2.554986 3.674194 2.552179 2.375299 32 C 2.955643 3.342605 4.358891 3.691075 3.149465 33 C 3.797773 2.930825 3.965222 2.402304 3.351650 34 C 3.990741 4.538471 5.563975 4.707938 4.489327 35 H 2.552971 3.371731 4.231540 4.014583 3.031672 36 C 4.798719 4.195758 5.288794 3.775624 4.236091 37 H 4.302301 2.924633 3.824041 2.044268 3.442271 38 C 4.905639 4.952680 6.037495 4.795602 4.969191 39 H 4.403456 5.342250 6.296352 5.624194 5.308898 40 H 5.717634 4.835439 5.913105 4.290792 4.700458 26 27 28 29 30 26 H 0.000000 27 H 1.814672 0.000000 28 C 2.139147 2.195836 0.000000 29 H 2.372534 2.667427 1.124714 0.000000 30 H 3.067054 2.442789 1.124088 1.825615 0.000000 31 C 2.759110 3.365129 1.488308 2.183023 2.158021 32 C 2.977968 4.233188 2.580201 2.795101 3.506625 33 C 3.978911 4.221430 2.607381 3.486588 2.714298 34 C 4.362145 5.564027 3.718477 3.855107 4.470254 35 H 2.487137 4.076888 2.877645 2.923901 3.955342 36 C 4.710528 5.104178 3.070423 3.561593 3.173762 37 H 4.301311 4.086988 2.817306 3.817292 2.528382 38 C 5.133004 5.966728 3.911777 4.154925 4.335618 39 H 5.006951 6.394793 4.665529 4.693455 5.489018 40 H 5.280212 5.409795 3.358322 3.725448 3.158346 31 32 33 34 35 31 C 0.000000 32 C 1.495774 0.000000 33 C 1.498785 2.574565 0.000000 34 C 2.444743 1.385978 2.969861 0.000000 35 H 2.235817 1.073632 3.465697 2.175709 0.000000 36 C 1.956677 2.613630 1.464928 2.461104 3.668742 37 H 2.224658 3.533208 1.076460 4.037611 4.330183 38 C 2.615843 2.345404 2.562231 1.415368 3.358588 39 H 3.455216 2.169855 3.985861 1.073335 2.577094 40 H 2.652851 3.480457 2.205411 3.345405 4.493253 36 37 38 39 40 36 C 0.000000 37 H 2.210393 0.000000 38 C 1.502745 3.533494 0.000000 39 H 3.470362 5.061223 2.192649 0.000000 40 H 1.073948 2.549089 2.249953 4.319450 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9476230 0.4788643 0.3786159 Leave Link 202 at Tue Nov 17 14:11:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:11:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 581.689035484 ECS= 6.557328111 EG= 0.757274572 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 589.003638167 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.4434896752 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 Leave Link 301 at Tue Nov 17 14:11:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:11:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:11:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:11:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.294018280254477 DIIS: error= 5.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.294018280254477 IErMin= 1 ErrMin= 5.85D-03 ErrMax= 5.85D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.43D-04 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.287289840142194 Delta-E= -0.006728440112 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.287289840142194 IErMin= 2 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: -0.484D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.472D+00 0.147D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.68D-04 MaxDP=7.87D-03 DE=-6.73D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.285678898338119 Delta-E= -0.001610941804 Rises=F Damp=F DIIS: error= 4.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.285678898338119 IErMin= 3 ErrMin= 4.85D-04 ErrMax= 4.85D-04 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03 Coeff-Com: 0.189D+00-0.720D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.188D+00-0.716D+00 0.153D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.54D-04 MaxDP=5.04D-03 DE=-1.61D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.285393643246266 Delta-E= -0.000285255092 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.285393643246266 IErMin= 4 ErrMin= 4.18D-04 ErrMax= 4.18D-04 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: -0.410D-01 0.180D+00-0.572D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.408D-01 0.180D+00-0.569D+00 0.143D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.70D-04 MaxDP=4.41D-03 DE=-2.85D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.285229752225519 Delta-E= -0.000163891021 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.285229752225519 IErMin= 5 ErrMin= 3.83D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 6.11D-06 BMatP= 7.52D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.626D-02-0.204D-01 0.692D-01-0.872D+00 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.624D-02-0.203D-01 0.689D-01-0.869D+00 0.181D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.52D-04 MaxDP=5.78D-03 DE=-1.64D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.285041848717356 Delta-E= -0.000187903508 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.285041848717356 IErMin= 6 ErrMin= 3.40D-04 ErrMax= 3.40D-04 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 6.11D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.239D-01-0.878D-01 0.217D+00-0.509D+00-0.864D-02 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.239D-01-0.875D-01 0.216D+00-0.507D+00-0.861D-02 0.136D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=5.19D-03 DE=-1.88D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.284891296196179 Delta-E= -0.000150552521 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.284891296196179 IErMin= 7 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 5.30D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.184D-01-0.682D-01 0.168D+00-0.287D+00-0.290D+00-0.194D+00 Coeff-Com: 0.165D+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: 0.183D-01-0.680D-01 0.167D+00-0.286D+00-0.289D+00-0.194D+00 Coeff: 0.165D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=7.90D-03 DE=-1.51D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.284705350218019 Delta-E= -0.000185945978 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.284705350218019 IErMin= 8 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 4.27D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.160D-01-0.585D-01 0.134D+00-0.247D+00 0.187D+00-0.633D+00 Coeff-Com: 0.102D+01 0.586D+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: 0.160D-01-0.584D-01 0.133D+00-0.247D+00 0.186D+00-0.631D+00 Coeff: 0.101D+01 0.587D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=9.95D-05 MaxDP=1.54D-03 DE=-1.86D-04 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.284667141768068 Delta-E= -0.000038208450 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.284667141768068 IErMin= 9 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 4.10D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.292D-01 0.105D+00-0.215D+00 0.235D+00-0.510D+00 0.203D-01 Coeff-Com: -0.880D+00 0.495D-01 0.222D+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: -0.291D-01 0.104D+00-0.214D+00 0.235D+00-0.509D+00 0.203D-01 Coeff: -0.878D+00 0.494D-01 0.222D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=1.62D-02 DE=-3.82D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.284473104959034 Delta-E= -0.000194036809 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.284473104959034 IErMin= 9 ErrMin= 2.04D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 2.00D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.291D-01 0.104D+00-0.214D+00 0.233D+00-0.515D+00 0.213D-01 Coeff-Com: -0.888D+00 0.655D-01 0.223D+01-0.102D-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: -0.290D-01 0.104D+00-0.213D+00 0.233D+00-0.514D+00 0.212D-01 Coeff: -0.886D+00 0.653D-01 0.223D+01-0.811D-02 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=7.54D-04 DE=-1.94D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.284458518947986 Delta-E= -0.000014586011 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.284458518947986 IErMin=11 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.341D-01 0.125D+00-0.261D+00 0.304D+00-0.465D+00 0.565D-01 Coeff-Com: -0.669D+00 0.161D+00 0.151D+01-0.118D+00 0.389D+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: -0.341D-01 0.125D+00-0.261D+00 0.303D+00-0.465D+00 0.564D-01 Coeff: -0.669D+00 0.161D+00 0.151D+01-0.117D+00 0.389D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.56D-04 DE=-1.46D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.284456210696476 Delta-E= -0.000002308252 Rises=F Damp=F DIIS: error= 9.31D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.284456210696476 IErMin=12 ErrMin= 9.31D-05 ErrMax= 9.31D-05 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01-0.105D+00 0.230D+00-0.190D+00 0.125D+00-0.109D+00 Coeff-Com: 0.137D+00-0.839D-01-0.388D+00 0.132D+00-0.367D+01 0.490D+01 Coeff: 0.269D-01-0.105D+00 0.230D+00-0.190D+00 0.125D+00-0.109D+00 Coeff: 0.137D+00-0.839D-01-0.388D+00 0.132D+00-0.367D+01 0.490D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=4.59D-03 DE=-2.31D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.284439278847572 Delta-E= -0.000016931849 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.284439278847572 IErMin=13 ErrMin= 4.36D-05 ErrMax= 4.36D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01-0.919D-01 0.202D+00-0.170D+00 0.109D+00-0.840D-01 Coeff-Com: 0.139D+00-0.748D-01-0.359D+00 0.840D-01-0.305D+01 0.407D+01 Coeff-Com: 0.208D+00 Coeff: 0.237D-01-0.919D-01 0.202D+00-0.170D+00 0.109D+00-0.840D-01 Coeff: 0.139D+00-0.748D-01-0.359D+00 0.840D-01-0.305D+01 0.407D+01 Coeff: 0.208D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.67D-04 DE=-1.69D-05 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.284438147871583 Delta-E= -0.000001130976 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.284438147871583 IErMin=14 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.443D-01-0.975D-01 0.866D-01-0.586D-01 0.342D-01 Coeff-Com: -0.770D-01 0.458D-01 0.190D+00-0.401D-01 0.165D+01-0.231D+01 Coeff-Com: -0.696D-01 0.161D+01 Coeff: -0.114D-01 0.443D-01-0.975D-01 0.866D-01-0.586D-01 0.342D-01 Coeff: -0.770D-01 0.458D-01 0.190D+00-0.401D-01 0.165D+01-0.231D+01 Coeff: -0.696D-01 0.161D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=8.69D-04 DE=-1.13D-06 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.284437500127979 Delta-E= -0.000000647744 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.284437500127979 IErMin=15 ErrMin= 8.88D-06 ErrMax= 8.88D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-02 0.289D-01-0.628D-01 0.566D-01-0.464D-01 0.264D-01 Coeff-Com: -0.450D-01 0.300D-01 0.125D+00-0.370D-01 0.105D+01-0.145D+01 Coeff-Com: -0.767D-01 0.851D+00 0.556D+00 Coeff: -0.751D-02 0.289D-01-0.628D-01 0.566D-01-0.464D-01 0.264D-01 Coeff: -0.450D-01 0.300D-01 0.125D+00-0.370D-01 0.105D+01-0.145D+01 Coeff: -0.767D-01 0.851D+00 0.556D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=8.52D-05 DE=-6.48D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.284437437752331 Delta-E= -0.000000062376 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.284437437752331 IErMin=16 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.108D-01 0.238D-01-0.231D-01 0.850D-02-0.738D-02 Coeff-Com: 0.103D-01-0.102D-01-0.227D-01 0.936D-02-0.432D+00 0.595D+00 Coeff-Com: 0.341D-01-0.566D+00-0.159D+00 0.155D+01 Coeff: 0.277D-02-0.108D-01 0.238D-01-0.231D-01 0.850D-02-0.738D-02 Coeff: 0.103D-01-0.102D-01-0.227D-01 0.936D-02-0.432D+00 0.595D+00 Coeff: 0.341D-01-0.566D+00-0.159D+00 0.155D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.95D-04 DE=-6.24D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.284437402847061 Delta-E= -0.000000034905 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.284437402847061 IErMin=17 ErrMin= 3.06D-06 ErrMax= 3.06D-06 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.617D-02 0.137D-01-0.119D-01 0.493D-02-0.445D-02 Coeff-Com: 0.491D-02-0.779D-02-0.104D-01 0.579D-02-0.271D+00 0.364D+00 Coeff-Com: 0.158D-01-0.276D+00-0.113D+00 0.449D+00 0.841D+00 Coeff: 0.158D-02-0.617D-02 0.137D-01-0.119D-01 0.493D-02-0.445D-02 Coeff: 0.491D-02-0.779D-02-0.104D-01 0.579D-02-0.271D+00 0.364D+00 Coeff: 0.158D-01-0.276D+00-0.113D+00 0.449D+00 0.841D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.88D-05 DE=-3.49D-08 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.284437396907379 Delta-E= -0.000000005940 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.284437396907379 IErMin=18 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-03 0.258D-02-0.559D-02 0.500D-02-0.194D-02 0.185D-02 Coeff-Com: -0.235D-02 0.218D-02 0.549D-02-0.118D-02 0.818D-01-0.114D+00 Coeff-Com: -0.739D-02 0.120D+00 0.630D-01-0.476D+00-0.270D+00 0.160D+01 Coeff: -0.672D-03 0.258D-02-0.559D-02 0.500D-02-0.194D-02 0.185D-02 Coeff: -0.235D-02 0.218D-02 0.549D-02-0.118D-02 0.818D-01-0.114D+00 Coeff: -0.739D-02 0.120D+00 0.630D-01-0.476D+00-0.270D+00 0.160D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.06D-05 DE=-5.94D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.284437394433553 Delta-E= -0.000000002474 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.284437394433553 IErMin=19 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-04 0.259D-03-0.607D-03 0.492D-03-0.307D-03-0.340D-04 Coeff-Com: -0.586D-04 0.691D-03-0.209D-03-0.109D-02 0.316D-01-0.363D-01 Coeff-Com: 0.432D-04 0.149D-01-0.155D-02 0.101D-01 0.490D-01-0.409D+00 Coeff-Com: 0.134D+01 Coeff: -0.618D-04 0.259D-03-0.607D-03 0.492D-03-0.307D-03-0.340D-04 Coeff: -0.586D-04 0.691D-03-0.209D-03-0.109D-02 0.316D-01-0.363D-01 Coeff: 0.432D-04 0.149D-01-0.155D-02 0.101D-01 0.490D-01-0.409D+00 Coeff: 0.134D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=1.61D-05 DE=-2.47D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.284437394133875 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.284437394133875 IErMin=20 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04 0.899D-04-0.200D-03 0.297D-03-0.204D-03-0.338D-04 Coeff-Com: -0.349D-03 0.110D-03 0.940D-03-0.247D-03 0.358D-02-0.521D-02 Coeff-Com: -0.115D-03 0.279D-02 0.160D-02 0.260D-03 0.978D-02-0.741D-01 Coeff-Com: -0.433D-01 0.110D+01 Coeff: -0.252D-04 0.899D-04-0.200D-03 0.297D-03-0.204D-03-0.338D-04 Coeff: -0.349D-03 0.110D-03 0.940D-03-0.247D-03 0.358D-02-0.521D-02 Coeff: -0.115D-03 0.279D-02 0.160D-02 0.260D-03 0.978D-02-0.741D-01 Coeff: -0.433D-01 0.110D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=2.79D-06 DE=-3.00D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.284437394090787 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 9.92D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.284437394090787 IErMin=20 ErrMin= 9.92D-08 ErrMax= 9.92D-08 EMaxC= 1.00D-01 BMatC= 7.97D-13 BMatP= 5.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.273D-05-0.289D-04-0.240D-04 0.336D-04 0.238D-05 Coeff-Com: -0.284D-04 0.782D-04-0.138D-04-0.312D-03 0.469D-03 0.780D-04 Coeff-Com: -0.131D-02-0.715D-03 0.557D-02 0.383D-03-0.141D-02-0.703D-01 Coeff-Com: -0.288D+00 0.136D+01 Coeff: 0.124D-05-0.273D-05-0.289D-04-0.240D-04 0.336D-04 0.238D-05 Coeff: -0.284D-04 0.782D-04-0.138D-04-0.312D-03 0.469D-03 0.780D-04 Coeff: -0.131D-02-0.715D-03 0.557D-02 0.383D-03-0.141D-02-0.703D-01 Coeff: -0.288D+00 0.136D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=1.07D-06 DE=-4.31D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.284437394082033 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.284437394082033 IErMin=20 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 7.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-05 0.459D-05-0.354D-04 0.186D-04-0.521D-04 0.133D-04 Coeff-Com: 0.146D-03-0.134D-04-0.136D-03-0.377D-04-0.371D-04 0.391D-03 Coeff-Com: 0.370D-03-0.198D-02-0.439D-03 0.560D-02 0.147D-01 0.105D+00 Coeff-Com: -0.717D+00 0.159D+01 Coeff: -0.145D-05 0.459D-05-0.354D-04 0.186D-04-0.521D-04 0.133D-04 Coeff: 0.146D-03-0.134D-04-0.136D-03-0.377D-04-0.371D-04 0.391D-03 Coeff: 0.370D-03-0.198D-02-0.439D-03 0.560D-02 0.147D-01 0.105D+00 Coeff: -0.717D+00 0.159D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.50D-07 DE=-8.75D-12 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 3: E= 0.284437394080669 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.284437394080669 IErMin=20 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.86D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.87D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.87D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.87D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.318D-05-0.397D-05 0.122D-03-0.144D-03 0.752D-05 0.148D-03 Coeff-Com: -0.283D-04-0.451D-03 0.324D-03-0.230D-03-0.172D-02-0.174D-01 Coeff-Com: 0.153D+00-0.716D+00 0.158D+01 Coeff: -0.318D-05-0.397D-05 0.122D-03-0.144D-03 0.752D-05 0.148D-03 Coeff: -0.283D-04-0.451D-03 0.324D-03-0.230D-03-0.172D-02-0.174D-01 Coeff: 0.153D+00-0.716D+00 0.158D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=2.84D-07 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 3: E= 0.284437394080669 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.39D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.284437394080669 IErMin=16 ErrMin= 6.39D-09 ErrMax= 6.39D-09 EMaxC= 1.00D-01 BMatC= 5.10D-15 BMatP= 2.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.57D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.839D-06-0.269D-04 0.357D-04 0.782D-06-0.133D-04 0.332D-04 Coeff-Com: -0.566D-04-0.566D-04 0.111D-03 0.542D-03 0.130D-02-0.129D-01 Coeff-Com: 0.978D-01-0.624D+00 0.154D+01 Coeff: -0.839D-06-0.269D-04 0.357D-04 0.782D-06-0.133D-04 0.332D-04 Coeff: -0.566D-04-0.566D-04 0.111D-03 0.542D-03 0.130D-02-0.129D-01 Coeff: 0.978D-01-0.624D+00 0.154D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=1.40D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 25 Pass 2 IDiag 1: RMSDP=7.17D-09 MaxDP=1.40D-07 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.284437394081 A.U. after 25 cycles Convg = 0.7170D-08 -V/T = 1.0020 KE=-1.442412769951D+02 PE=-1.149107120924D+03 EE= 6.171893456376D+02 Leave Link 502 at Tue Nov 17 14:11:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:11:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:11:29 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5551613994 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:11:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.982D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:11:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:11:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.875613286290 Leave Link 401 at Tue Nov 17 14:11:30 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:11:31 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000457 CU -0.000502 UV -0.000530 TOTAL -230.540912 ITN= 1 MaxIt= 64 E= -230.5394235325 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5413291468 DE=-1.91D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5415847361 DE=-2.56D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5416091269 DE=-2.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5416133752 DE=-4.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5416118241 DE= 1.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5416103762 DE= 1.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5416093894 DE= 9.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5416089371 DE= 4.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5416087607 DE= 1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5416087644 DE=-3.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5674421418 ( 9) 0.8457113 ( 22)-0.2534967 ( 20) 0.2199661 ( 1)-0.1825622 ( 64)-0.1534187 ( 23)-0.1155387 ( 6) 0.1091213 ( 2)-0.0942266 ( 152)-0.0857591 ( 38) 0.0851045 ( 78) 0.0850179 ( 7)-0.0788560 ( 131) 0.0695388 ( 21)-0.0666515 ( 53) 0.0653242 ( 68)-0.0627903 ( 48) 0.0474629 ( 14) 0.0463038 ( 106)-0.0461113 ( 96) 0.0411440 ( 5)-0.0380969 ( 109) 0.0377896 ( 26)-0.0370310 ( 19) 0.0370195 ( 108) 0.0365375 ( 45)-0.0346695 ( 13) 0.0329513 ( 47)-0.0296930 ( 128)-0.0293211 ( 81) 0.0289314 ( 166)-0.0288753 ( 4) 0.0283384 ( 77)-0.0281805 ( 105) 0.0280487 ( 11) 0.0263725 ( 168) 0.0261228 ( 43) 0.0260366 ( 154)-0.0254690 ( 66)-0.0238819 ( 46)-0.0224151 ( 36)-0.0212757 ( 169) 0.0204078 ( 116)-0.0192151 ( 56) 0.0186659 ( 31) 0.0183319 ( 75)-0.0176732 ( 100) 0.0168927 ( 101) 0.0165858 ( 149)-0.0164468 ( 114)-0.0160324 ( ( 2) EIGENVALUE -230.5416088386 ( 1) 0.8035444 ( 14)-0.2567291 ( 5) 0.2497535 ( 13)-0.2011628 ( 4)-0.1793039 ( 9) 0.1785786 ( 11)-0.1551988 ( 47) 0.1106312 ( 52) 0.0800382 ( 30)-0.0757499 ( 17)-0.0736025 ( 101)-0.0698097 ( 69)-0.0648081 ( 37)-0.0631830 ( 41)-0.0621679 ( 28)-0.0609549 ( 20) 0.0562548 ( 67) 0.0507895 ( 73) 0.0490411 ( 58)-0.0461237 ( 49) 0.0459290 ( 32) 0.0451938 ( 88) 0.0412947 ( 125) 0.0408093 ( 22)-0.0406928 ( 57)-0.0404569 ( 80)-0.0373658 ( 59)-0.0355386 ( 65)-0.0352785 ( 24)-0.0338566 ( 91)-0.0299452 ( 160) 0.0282376 ( 55)-0.0265538 ( 29)-0.0263141 ( 112)-0.0260922 ( 63)-0.0257975 ( 162) 0.0257197 ( 38) 0.0250685 ( 144)-0.0249129 ( 12)-0.0247459 ( 137) 0.0247426 ( 71) 0.0245238 ( 23)-0.0244063 ( 158) 0.0242755 ( 123) 0.0241313 ( 35) 0.0232472 ( 3)-0.0228958 ( 115) 0.0225391 ( 139)-0.0220844 ( 146) 0.0215400 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192854D+01 2 -0.690942D-02 0.175205D+01 3 -0.240469D-02 0.883393D-01 0.169731D+01 4 0.431214D-02 0.371360D+00 -0.979263D-01 0.198158D+00 5 0.473092D-01 -0.377676D+00 0.411085D+00 -0.639125D-01 0.343000D+00 6 -0.162924D-02 -0.370339D-01 -0.499990D-01 -0.267186D-02 0.340368D-01 6 6 0.809455D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191447D+01 2 0.690493D-02 0.998555D+00 3 0.240260D-02 -0.883387D-01 0.181930D+01 4 -0.430559D-02 -0.371365D+00 0.979416D-01 0.160198D+00 5 -0.473061D-01 0.377647D+00 -0.411087D+00 0.639214D-01 0.101305D+01 6 0.162717D-02 0.370338D-01 0.499901D-01 0.267687D-02 -0.340348D-01 6 6 0.944294D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192151D+01 2 -0.224647D-05 0.137530D+01 3 -0.104499D-05 0.284245D-06 0.175830D+01 4 0.327370D-05 -0.252787D-05 0.764071D-05 0.179178D+00 5 0.153658D-05 -0.148429D-04 -0.895728D-06 0.442701D-05 0.678024D+00 6 -0.103445D-05 -0.912820D-07 -0.446005D-05 0.250340D-05 0.103462D-05 6 6 0.876874D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:16:26 2009, MaxMem= 104857600 cpu: 294.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:16:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:16:27 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0258333 Derivative Coupling 0.0019504148 0.0038996282 -0.0038812219 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034565921 0.0036906278 -0.0044878226 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0258980793 -0.0607491385 -0.0185277531 0.0305636400 0.0311698742 0.0296523188 -0.0503555931 0.0044201125 0.0077907763 -0.0418605229 0.0155815510 -0.0083392056 -0.0033905401 -0.0042465322 0.0080217859 0.0252519704 0.0386911932 0.0039861971 -0.0027489347 0.0009647024 0.0005065306 0.0174961236 -0.0356902095 -0.0131869544 -0.0007133382 0.0003778888 -0.0004164799 -0.0055478911 0.0018903020 -0.0011181713 Unscaled Gradient Difference 0.0062975067 0.0055193571 -0.0159946416 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0235259879 -0.0016433345 0.0093427215 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0744814552 -0.0016659682 0.0334280093 0.0152348687 -0.0022576507 -0.0029553861 -0.0078101189 0.0573826011 -0.0890278791 -0.0297814048 -0.0085461998 0.0083689909 0.0008074242 -0.0004720383 -0.0070593041 0.1015246891 0.0090766196 0.0829097956 -0.0018258751 -0.0003857941 -0.0027666400 0.0019582898 -0.0402098336 -0.0318135653 -0.0003234744 0.0005668551 -0.0005172496 0.0119255380 -0.0173646138 0.0160851486 Gradient of iOther State 0.0004600981 0.0010271907 -0.0018246704 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0025803484 -0.0034258205 0.0018107916 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0182651947 0.0154978257 0.0296026206 -0.0138106961 -0.0229423022 -0.0187890470 0.0074469600 0.0139363466 -0.0140574001 0.0254429189 -0.0150616672 -0.0018917408 0.0010374310 0.0019648250 -0.0019664838 -0.0276343378 0.0053236573 -0.0044341094 0.0020569735 -0.0008271022 0.0017218462 -0.0216256950 0.0051872982 0.0079081177 0.0004933342 0.0001109866 0.0009493238 0.0052874702 -0.0007912379 0.0009707515 Gradient of iVec State. 0.0067576048 0.0065465477 -0.0178193120 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0209456395 -0.0050691550 0.0111535131 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0562162606 0.0138318574 0.0630306300 0.0014241726 -0.0251999529 -0.0217444331 -0.0003631588 0.0713189477 -0.1030852792 -0.0043384860 -0.0236078670 0.0064772501 0.0018448552 0.0014927867 -0.0090257879 0.0738903512 0.0144002770 0.0784756863 0.0002310983 -0.0012128963 -0.0010447938 -0.0196674052 -0.0350225354 -0.0239054476 0.0001698598 0.0006778417 0.0004320741 0.0172130082 -0.0181558517 0.0170559002 The angle between DerCp and UGrDif has cos= 0.147 and it is: 1.423 rad or : 81.56 degrees. The length**2 of DerCp is:0.0163 and GrDif is:0.0409 But the length of DerCp is:0.1276 and GrDif is:0.2021 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1276) and UGrDif(L=0.2021) is 81.56 degs Angle of Force (L=0.2019) and UGrDif(L=0.2021) is 20.74 degs Angle of Force (L=0.2019) and DerCp (L=0.1276) is 94.17 degs Projected Gradient of iVec State. 0.0013374548 0.0025397427 -0.0036888819 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029500930 -0.0022289541 0.0006063323 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0245131104 -0.0051841846 0.0244543511 -0.0029134304 -0.0124368787 -0.0088226919 -0.0099162391 0.0173976188 -0.0144541463 0.0102132099 -0.0100635342 -0.0044370620 -0.0000861124 0.0005069463 0.0005158175 -0.0155921895 0.0187699199 -0.0002479703 0.0010612913 -0.0005127551 0.0017992919 -0.0156186343 -0.0083038202 0.0023440097 0.0002400949 0.0002586523 0.0007902508 0.0038113514 -0.0007427529 0.0011406991 Projected Ivec Gradient: RMS= 0.00522 MAX= 0.02451 Leave Link 1003 at Tue Nov 17 14:17:48 2009, MaxMem= 104857600 cpu: 80.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.103085279 RMS 0.018434132 Leave Link 716 at Tue Nov 17 14:17:48 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:17:49 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.808224257 ECS= 2.126508951 EG= 0.232893956 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.167627164 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.4520489985 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 Leave Link 301 at Tue Nov 17 14:17:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:17:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:17:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:17:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.243925314708790 DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.243925314708790 IErMin= 1 ErrMin= 3.62D-03 ErrMax= 3.62D-03 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 5.22D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.69D-03 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.241657628303045 Delta-E= -0.002267686406 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.241657628303045 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 5.22D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.652D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.642D+00 0.164D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=8.80D-03 DE=-2.27D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.240939713182854 Delta-E= -0.000717915120 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.240939713182854 IErMin= 3 ErrMin= 2.89D-04 ErrMax= 2.89D-04 EMaxC= 1.00D-01 BMatC= 6.41D-06 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.274D+00-0.832D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D+00-0.830D+00 0.156D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.79D-04 MaxDP=3.54D-03 DE=-7.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.240851954408939 Delta-E= -0.000087758774 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.240851954408939 IErMin= 4 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 6.41D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.144D+00 0.456D+00-0.104D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.144D+00 0.455D+00-0.104D+01 0.173D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.64D-04 MaxDP=3.26D-03 DE=-8.78D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.240802454164964 Delta-E= -0.000049500244 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.240802454164964 IErMin= 5 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.01D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.129D+00-0.425D+00 0.110D+01-0.321D+01 0.341D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.129D+00-0.424D+00 0.110D+01-0.321D+01 0.340D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=9.90D-04 MaxDP=6.81D-03 DE=-4.95D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.240723025642183 Delta-E= -0.000079428523 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.240723025642183 IErMin= 6 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 1.40D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.628D-01-0.191D+00 0.341D+00 0.259D+00-0.180D+01 0.233D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.627D-01-0.191D+00 0.341D+00 0.259D+00-0.180D+01 0.233D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=7.44D-03 DE=-7.94D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.240672384165237 Delta-E= -0.000050641477 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.240672384165237 IErMin= 7 ErrMin= 5.98D-05 ErrMax= 5.98D-05 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-02-0.252D-01 0.780D-01-0.295D+00 0.410D+00-0.703D+00 Coeff-Com: 0.153D+01 Coeff: 0.704D-02-0.252D-01 0.780D-01-0.295D+00 0.410D+00-0.703D+00 Coeff: 0.153D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.25D-04 MaxDP=3.46D-03 DE=-5.06D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.240661769447911 Delta-E= -0.000010614717 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.240661769447911 IErMin= 8 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-02-0.138D-01 0.278D-01-0.294D-01-0.301D-01 0.647D-01 Coeff-Com: -0.538D+00 0.151D+01 Coeff: 0.465D-02-0.138D-01 0.278D-01-0.294D-01-0.301D-01 0.647D-01 Coeff: -0.538D+00 0.151D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=1.88D-03 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.240659676512138 Delta-E= -0.000002092936 Rises=F Damp=F DIIS: error= 9.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.240659676512138 IErMin= 9 ErrMin= 9.68D-06 ErrMax= 9.68D-06 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.575D-02 0.228D-01-0.961D-01 0.153D+00-0.106D+00 Coeff-Com: 0.525D-01-0.279D+00 0.126D+01 Coeff: 0.128D-02-0.575D-02 0.228D-01-0.961D-01 0.153D+00-0.106D+00 Coeff: 0.525D-01-0.279D+00 0.126D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.64D-05 MaxDP=3.51D-04 DE=-2.09D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.240659555513446 Delta-E= -0.000000120999 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.240659555513446 IErMin=10 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 7.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-02-0.127D-01 0.228D-01-0.539D-02-0.365D-01 0.462D-01 Coeff-Com: -0.151D-01 0.761D-02-0.421D+00 0.141D+01 Coeff: 0.426D-02-0.127D-01 0.228D-01-0.539D-02-0.365D-01 0.462D-01 Coeff: -0.151D-01 0.761D-02-0.421D+00 0.141D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.15D-04 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.240659541020889 Delta-E= -0.000000014493 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.240659541020889 IErMin=11 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.724D-02-0.126D-01-0.461D-02 0.382D-01-0.406D-01 Coeff-Com: 0.154D-01-0.125D-01 0.216D+00-0.907D+00 0.170D+01 Coeff: -0.243D-02 0.724D-02-0.126D-01-0.461D-02 0.382D-01-0.406D-01 Coeff: 0.154D-01-0.125D-01 0.216D+00-0.907D+00 0.170D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=2.60D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.240659539271491 Delta-E= -0.000000001749 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.240659539271491 IErMin=12 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.427D-02 0.829D-02-0.707D-02-0.362D-02 0.866D-02 Coeff-Com: -0.310D-02 0.245D-02-0.304D-01 0.144D+00-0.498D+00 0.138D+01 Coeff: 0.141D-02-0.427D-02 0.829D-02-0.707D-02-0.362D-02 0.866D-02 Coeff: -0.310D-02 0.245D-02-0.304D-01 0.144D+00-0.498D+00 0.138D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=5.36D-06 DE=-1.75D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.240659539130448 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.240659539130448 IErMin=13 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.819D-03-0.175D-02 0.315D-02-0.283D-02 0.125D-02 Coeff-Com: -0.580D-03 0.139D-03-0.136D-01 0.570D-01-0.562D-01-0.335D+00 Coeff-Com: 0.135D+01 Coeff: -0.264D-03 0.819D-03-0.175D-02 0.315D-02-0.283D-02 0.125D-02 Coeff: -0.580D-03 0.139D-03-0.136D-01 0.570D-01-0.562D-01-0.335D+00 Coeff: 0.135D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=2.63D-06 DE=-1.41D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.240659539112727 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.240659539112727 IErMin=14 ErrMin= 6.34D-08 ErrMax= 6.34D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-04-0.191D-03 0.459D-03-0.129D-02 0.174D-02-0.118D-02 Coeff-Com: 0.495D-03-0.306D-03 0.825D-02-0.350D-01 0.565D-01 0.403D-01 Coeff-Com: -0.648D+00 0.158D+01 Coeff: 0.598D-04-0.191D-03 0.459D-03-0.129D-02 0.174D-02-0.118D-02 Coeff: 0.495D-03-0.306D-03 0.825D-02-0.350D-01 0.565D-01 0.403D-01 Coeff: -0.648D+00 0.158D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.08D-06 DE=-1.77D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.240659539110141 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.240659539110141 IErMin=15 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 2.61D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-05 0.181D-04-0.640D-04 0.359D-03-0.686D-03 0.588D-03 Coeff-Com: -0.273D-03 0.203D-03-0.408D-02 0.175D-01-0.289D-01-0.154D-01 Coeff-Com: 0.342D+00-0.107D+01 0.176D+01 Coeff: -0.490D-05 0.181D-04-0.640D-04 0.359D-03-0.686D-03 0.588D-03 Coeff: -0.273D-03 0.203D-03-0.408D-02 0.175D-01-0.289D-01-0.154D-01 Coeff: 0.342D+00-0.107D+01 0.176D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=3.57D-07 DE=-2.59D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.240659539109913 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.27D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.240659539109913 IErMin=16 ErrMin= 6.27D-09 ErrMax= 6.27D-09 EMaxC= 1.00D-01 BMatC= 3.25D-15 BMatP= 2.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.35D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.624D-06-0.716D-05 0.633D-04-0.962D-04 0.570D-04-0.447D-05 Coeff-Com: 0.295D-04-0.104D-03 0.656D-04-0.185D-02 0.163D-01-0.730D-01 Coeff-Com: 0.223D+00-0.687D+00 0.152D+01 Coeff: 0.624D-06-0.716D-05 0.633D-04-0.962D-04 0.570D-04-0.447D-05 Coeff: 0.295D-04-0.104D-03 0.656D-04-0.185D-02 0.163D-01-0.730D-01 Coeff: 0.223D+00-0.687D+00 0.152D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.09D-07 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.240659539109828 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.84D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.240659539109828 IErMin=16 ErrMin= 1.84D-09 ErrMax= 1.84D-09 EMaxC= 1.00D-01 BMatC= 2.49D-16 BMatP= 3.25D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.85D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.194D-05-0.273D-04 0.441D-04-0.299D-04 0.144D-05-0.253D-06 Coeff-Com: 0.103D-03-0.347D-03 0.142D-02-0.810D-02 0.285D-01-0.746D-01 Coeff-Com: 0.252D+00-0.787D+00 0.159D+01 Coeff: 0.194D-05-0.273D-04 0.441D-04-0.299D-04 0.144D-05-0.253D-06 Coeff: 0.103D-03-0.347D-03 0.142D-02-0.810D-02 0.285D-01-0.746D-01 Coeff: 0.252D+00-0.787D+00 0.159D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.72D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.37D-09 MaxDP=2.72D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.240659539110 A.U. after 18 cycles Convg = 0.4370D-08 -V/T = 1.0049 KE=-4.938181184091D+01 PE=-1.687596820213D+02 EE= 9.893010440279D+01 Leave Link 502 at Tue Nov 17 14:17:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:17:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.240659539110 ONIOM: gridpoint 2 method: high system: model energy: -230.541608838626 ONIOM: gridpoint 3 method: low system: real energy: 0.284437394081 ONIOM: extrapolated energy = -230.497830983655 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1273) and UGrDif(L=0.2044) is 82.21 degs Angle of Force (L=0.2035) and UGrDif(L=0.2044) is 20.55 degs Angle of Force (L=0.2035) and DerCp (L=0.1273) is 94.63 degs Conical Intersection: SCoef= 0.25278950 EDif= -0.02583330 (' Scaled Projected Gradient of iVec State. ') 0.0021409523 0.0028638862 -0.0056502286 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0022578409 -0.0019242833 0.0021871392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0044141384 -0.0062529286 0.0339334495 0.0009657039 -0.0130673421 -0.0096306307 -0.0118508288 0.0321809552 -0.0374129976 0.0026023415 -0.0122905704 -0.0022669838 0.0001272813 0.0003918953 -0.0013161977 0.0105362061 0.0210491189 0.0211156129 0.0005949591 -0.0006136955 0.0010854082 -0.0143245166 -0.0175198211 -0.0079904993 0.0001578315 0.0004041691 0.0006575798 0.0068937722 -0.0052213837 0.0052883480 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:17:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002140952 -0.002863886 0.005650229 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.002257841 0.001924283 -0.002187139 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.004414138 0.006252929 -0.033933449 32 6 -0.000965704 0.013067342 0.009630631 33 6 0.011850829 -0.032180955 0.037412998 34 6 -0.002602341 0.012290570 0.002266984 35 1 -0.000127281 -0.000391895 0.001316198 36 6 -0.010536206 -0.021049119 -0.021115613 37 1 -0.000594959 0.000613696 -0.001085408 38 6 0.014324517 0.017519821 0.007990499 39 1 -0.000157831 -0.000404169 -0.000657580 40 1 -0.006893772 0.005221384 -0.005288348 ------------------------------------------------------------------- Cartesian Forces: Max 0.037412998 RMS 0.007044305 Leave Link 716 at Tue Nov 17 14:17:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031750234 RMS 0.003655981 Search for a local minimum. Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.00432 0.00526 0.00531 0.00542 0.00710 Eigenvalues --- 0.00845 0.01030 0.01067 0.01280 0.01654 Eigenvalues --- 0.01851 0.02000 0.02112 0.02206 0.02383 Eigenvalues --- 0.02772 0.02926 0.03428 0.03632 0.03673 Eigenvalues --- 0.03688 0.03948 0.04101 0.04197 0.04628 Eigenvalues --- 0.04757 0.04916 0.04958 0.04972 0.04988 Eigenvalues --- 0.05073 0.05200 0.05566 0.06056 0.06509 Eigenvalues --- 0.06695 0.07231 0.07565 0.07777 0.08014 Eigenvalues --- 0.08032 0.08167 0.08391 0.08460 0.08502 Eigenvalues --- 0.08508 0.08529 0.08552 0.08601 0.09153 Eigenvalues --- 0.11950 0.12050 0.12093 0.12211 0.12318 Eigenvalues --- 0.12331 0.12376 0.13380 0.13922 0.15437 Eigenvalues --- 0.15969 0.16008 0.16687 0.17257 0.19965 Eigenvalues --- 0.20553 0.21840 0.21873 0.21924 0.21926 Eigenvalues --- 0.22837 0.23955 0.24108 0.29439 0.29918 Eigenvalues --- 0.30041 0.30345 0.30405 0.30575 0.30627 Eigenvalues --- 0.30672 0.30765 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33974 0.34715 0.35279 Eigenvalues --- 0.36482 0.36491 0.36520 0.36590 0.39484 Eigenvalues --- 0.43235 0.49114 0.70887 1.771861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.77 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04363644 RMS(Int)= 0.00050000 Iteration 2 RMS(Cart)= 0.00116849 RMS(Int)= 0.00015055 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 0.00000 0.00000 -0.00002 -0.00002 2.12388 R2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12546 R3 2.87491 0.00008 0.00000 -0.00069 -0.00060 2.87431 R4 2.80486 0.00007 0.00000 0.00031 0.00047 2.80533 R5 2.12069 0.00000 0.00000 0.00001 0.00001 2.12069 R6 2.12127 0.00000 0.00000 0.00001 0.00001 2.12127 R7 2.88326 0.00004 0.00000 0.00141 0.00133 2.88459 R8 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 R9 2.11959 0.00000 0.00000 0.00001 0.00001 2.11961 R10 2.87709 -0.00063 0.00000 0.00134 0.00123 2.87832 R11 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12524 R12 2.11983 0.00000 0.00000 -0.00001 -0.00001 2.11982 R13 2.87989 0.00000 0.00000 0.00158 0.00147 2.88136 R14 2.11921 0.00000 0.00000 -0.00001 -0.00001 2.11920 R15 2.12025 0.00000 0.00000 0.00003 0.00003 2.12028 R16 2.88702 -0.00064 0.00000 0.00189 0.00175 2.88878 R17 2.11931 0.00000 0.00000 0.00001 0.00001 2.11932 R18 2.11982 0.00000 0.00000 -0.00003 -0.00003 2.11979 R19 2.87186 -0.00018 0.00000 0.00098 0.00084 2.87270 R20 2.12547 0.00000 0.00000 0.00002 0.00002 2.12548 R21 2.11997 0.00000 0.00000 0.00001 0.00001 2.11998 R22 2.87503 -0.00069 0.00000 0.00123 0.00113 2.87616 R23 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11951 R24 2.12093 0.00000 0.00000 -0.00001 -0.00001 2.12092 R25 2.87417 -0.00015 0.00000 0.00089 0.00080 2.87497 R26 2.12057 0.00000 0.00000 -0.00001 -0.00001 2.12056 R27 2.12131 0.00000 0.00000 0.00001 0.00001 2.12132 R28 2.87207 0.00018 0.00000 0.00025 0.00036 2.87243 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12422 0.00000 0.00000 0.00003 0.00003 2.12425 R31 2.81249 0.00006 0.00000 -0.00031 -0.00016 2.81233 R32 2.82660 -0.01983 0.00000 0.00229 0.00239 2.82899 R33 2.83229 -0.03175 0.00000 -0.02683 -0.02671 2.80559 R34 2.61912 -0.00052 0.00000 -0.01122 -0.01106 2.60806 R35 2.02887 0.00017 0.00000 0.00007 0.00007 2.02894 R36 2.76831 -0.00049 0.00000 -0.00679 -0.00688 2.76144 R37 2.03421 0.00006 0.00000 -0.00064 -0.00064 2.03358 R38 2.67466 -0.00698 0.00000 -0.00139 -0.00135 2.67331 R39 2.02831 0.00071 0.00000 0.00051 0.00051 2.02882 R40 2.83978 -0.02806 0.00000 -0.02717 -0.02725 2.81252 R41 2.02947 0.00152 0.00000 0.00119 0.00119 2.03066 A1 1.88778 0.00020 0.00000 0.00309 0.00308 1.89086 A2 1.88602 -0.00061 0.00000 -0.00106 -0.00120 1.88482 A3 1.92364 0.00021 0.00000 0.00230 0.00225 1.92589 A4 1.95822 -0.00018 0.00000 0.00951 0.00952 1.96774 A5 1.96552 -0.00103 0.00000 0.00644 0.00634 1.97187 A6 1.84127 0.00142 0.00000 -0.02081 -0.02065 1.82062 A7 1.89578 -0.00049 0.00000 -0.00190 -0.00190 1.89388 A8 1.91465 -0.00003 0.00000 0.00717 0.00726 1.92192 A9 1.92961 0.00089 0.00000 -0.01172 -0.01191 1.91770 A10 1.87867 0.00014 0.00000 0.00150 0.00146 1.88013 A11 1.90919 0.00030 0.00000 0.00055 0.00063 1.90982 A12 1.93481 -0.00083 0.00000 0.00463 0.00463 1.93944 A13 1.89384 -0.00005 0.00000 -0.00490 -0.00502 1.88883 A14 1.91416 -0.00055 0.00000 0.00215 0.00214 1.91630 A15 1.97842 0.00103 0.00000 0.00524 0.00542 1.98384 A16 1.87124 0.00015 0.00000 0.00002 0.00006 1.87130 A17 1.89183 -0.00052 0.00000 -0.00570 -0.00577 1.88606 A18 1.91113 -0.00009 0.00000 0.00274 0.00267 1.91380 A19 1.90776 -0.00006 0.00000 0.00160 0.00166 1.90942 A20 1.89966 0.00040 0.00000 0.00035 0.00052 1.90018 A21 1.97419 -0.00057 0.00000 -0.00294 -0.00332 1.97087 A22 1.86001 -0.00008 0.00000 -0.00054 -0.00060 1.85941 A23 1.91271 0.00042 0.00000 0.00000 0.00004 1.91276 A24 1.90598 -0.00008 0.00000 0.00168 0.00186 1.90784 A25 1.88917 -0.00009 0.00000 -0.00234 -0.00221 1.88696 A26 1.92623 0.00042 0.00000 -0.00054 -0.00066 1.92557 A27 1.98558 -0.00055 0.00000 0.00622 0.00620 1.99177 A28 1.85991 -0.00008 0.00000 -0.00102 -0.00102 1.85889 A29 1.88308 0.00038 0.00000 -0.00332 -0.00325 1.87983 A30 1.91495 -0.00006 0.00000 0.00042 0.00037 1.91532 A31 1.90178 0.00046 0.00000 -0.00142 -0.00128 1.90050 A32 1.90725 -0.00013 0.00000 0.00075 0.00105 1.90830 A33 1.96987 -0.00053 0.00000 0.00308 0.00234 1.97221 A34 1.85674 -0.00008 0.00000 -0.00178 -0.00190 1.85484 A35 1.90242 -0.00011 0.00000 -0.00065 -0.00031 1.90211 A36 1.92224 0.00042 0.00000 -0.00029 -0.00019 1.92205 A37 1.88863 0.00037 0.00000 -0.00193 -0.00215 1.88647 A38 1.92652 -0.00007 0.00000 0.00181 0.00186 1.92838 A39 1.97798 -0.00049 0.00000 0.00030 0.00058 1.97856 A40 1.86521 -0.00008 0.00000 0.00023 0.00028 1.86549 A41 1.88541 -0.00016 0.00000 -0.00024 -0.00025 1.88517 A42 1.91600 0.00045 0.00000 -0.00025 -0.00042 1.91559 A43 1.94930 0.00018 0.00000 0.00432 0.00429 1.95358 A44 1.87482 -0.00038 0.00000 -0.00420 -0.00397 1.87085 A45 1.93339 0.00034 0.00000 -0.00098 -0.00134 1.93205 A46 1.87249 0.00006 0.00000 -0.00028 -0.00032 1.87217 A47 1.95028 -0.00035 0.00000 0.00414 0.00440 1.95468 A48 1.87949 0.00014 0.00000 -0.00367 -0.00373 1.87576 A49 1.88895 0.00006 0.00000 -0.00435 -0.00439 1.88456 A50 1.96689 -0.00078 0.00000 0.00759 0.00777 1.97466 A51 1.90477 0.00127 0.00000 -0.00666 -0.00699 1.89778 A52 1.88294 0.00020 0.00000 0.00031 0.00028 1.88322 A53 1.87043 -0.00065 0.00000 -0.00478 -0.00461 1.86582 A54 1.94639 -0.00012 0.00000 0.00704 0.00701 1.95341 A55 1.93387 -0.00056 0.00000 0.00355 0.00359 1.93745 A56 1.91896 -0.00034 0.00000 0.00253 0.00228 1.92124 A57 1.82030 0.00167 0.00000 -0.01455 -0.01422 1.80608 A58 1.89451 0.00024 0.00000 0.00236 0.00240 1.89691 A59 1.96491 -0.00088 0.00000 0.00572 0.00569 1.97060 A60 1.93071 -0.00010 0.00000 -0.00001 -0.00020 1.93051 A61 2.08892 0.00014 0.00000 0.00216 0.00164 2.09056 A62 2.12215 -0.00282 0.00000 -0.00296 -0.00400 2.11815 A63 2.06955 0.00282 0.00000 0.00531 0.00489 2.07444 A64 2.02483 -0.00243 0.00000 -0.00269 -0.00260 2.02222 A65 2.09545 0.00082 0.00000 -0.00287 -0.00294 2.09251 A66 2.16255 0.00163 0.00000 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D81 0.64610 0.00080 0.00000 -0.05050 -0.05063 0.59547 D82 0.72281 0.00006 0.00000 -0.03929 -0.03925 0.68357 D83 2.81707 -0.00023 0.00000 -0.03244 -0.03246 2.78461 D84 -1.39566 0.00042 0.00000 -0.03926 -0.03939 -1.43505 D85 -1.33424 0.00028 0.00000 -0.04067 -0.04067 -1.37492 D86 0.76001 -0.00001 0.00000 -0.03382 -0.03388 0.72613 D87 2.83047 0.00064 0.00000 -0.04065 -0.04081 2.78966 D88 1.38121 0.00086 0.00000 0.01891 0.01908 1.40029 D89 -1.68240 -0.00139 0.00000 -0.04980 -0.04953 -1.73194 D90 -0.71653 0.00097 0.00000 0.02071 0.02068 -0.69585 D91 2.50304 -0.00129 0.00000 -0.04800 -0.04793 2.45511 D92 -2.83955 0.00135 0.00000 0.01367 0.01373 -2.82582 D93 0.38002 -0.00090 0.00000 -0.05503 -0.05488 0.32514 D94 2.47633 0.00249 0.00000 -0.06455 -0.06472 2.41161 D95 -0.63750 0.00134 0.00000 -0.07422 -0.07430 -0.71180 D96 -0.74089 0.00443 0.00000 0.00172 0.00178 -0.73911 D97 2.42846 0.00327 0.00000 -0.00795 -0.00780 2.42066 D98 -1.94314 -0.00639 0.00000 0.05608 0.05608 -1.88706 D99 0.15718 0.00106 0.00000 0.07312 0.07318 0.23036 D100 1.27559 -0.00851 0.00000 -0.01176 -0.01178 1.26381 D101 -2.90728 -0.00105 0.00000 0.00529 0.00533 -2.90195 D102 -0.11725 0.00127 0.00000 -0.00491 -0.00482 -0.12207 D103 3.04916 -0.00150 0.00000 0.00320 0.00326 3.05243 D104 2.99540 0.00246 0.00000 0.00502 0.00507 3.00046 D105 -0.12138 -0.00031 0.00000 0.01313 0.01315 -0.10823 D106 -1.27862 0.00755 0.00000 0.01320 0.01304 -1.26558 D107 1.82505 0.00477 0.00000 0.01392 0.01381 1.83885 D108 2.93014 0.00001 0.00000 -0.00427 -0.00440 2.92574 D109 -0.24938 -0.00277 0.00000 -0.00355 -0.00364 -0.25301 D110 3.03480 -0.00266 0.00000 0.04292 0.04291 3.07771 D111 0.12660 -0.00411 0.00000 0.01137 0.01141 0.13801 D112 -0.13150 0.00010 0.00000 0.03485 0.03487 -0.09663 D113 -3.03970 -0.00135 0.00000 0.00331 0.00337 -3.03633 D114 -2.16938 -0.01103 0.00000 -0.05113 -0.05117 -2.22055 D115 0.74724 -0.00978 0.00000 -0.02047 -0.02052 0.72672 D116 1.01051 -0.00829 0.00000 -0.05167 -0.05176 0.95875 D117 -2.35606 -0.00704 0.00000 -0.02101 -0.02111 -2.37717 Item Value Threshold Converged? Maximum Force 0.031750 0.000450 NO RMS Force 0.003656 0.000300 NO Maximum Displacement 0.220635 0.001800 NO RMS Displacement 0.043800 0.001200 NO Predicted change in Energy=-2.122706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:17:53 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488280 1.604207 1.931168 2 1 0 -0.737100 0.557509 1.606080 3 1 0 -1.277240 1.946623 2.655979 4 6 0 -0.413436 2.477072 0.687785 5 1 0 -0.468383 3.552535 1.003606 6 1 0 -1.291195 2.272105 0.018758 7 6 0 0.904144 2.228963 -0.041938 8 1 0 1.204899 1.161332 0.129918 9 1 0 0.757050 2.358808 -1.146292 10 6 0 2.043050 3.122553 0.431713 11 1 0 2.054199 3.149221 1.555972 12 1 0 1.846798 4.172616 0.089366 13 6 0 3.405538 2.670864 -0.082555 14 1 0 3.509432 3.016206 -1.144422 15 1 0 3.461925 1.550498 -0.104737 16 6 0 4.588481 3.231832 0.706627 17 1 0 5.484263 3.279270 0.033518 18 1 0 4.365772 4.288987 1.008519 19 6 0 4.933620 2.399832 1.931196 20 1 0 3.990094 1.908968 2.297106 21 1 0 5.644821 1.576174 1.658585 22 6 0 5.511318 3.220654 3.075310 23 1 0 6.569707 3.532726 2.874299 24 1 0 4.897375 4.156804 3.154979 25 6 0 5.378223 2.473499 4.393872 26 1 0 5.706109 1.413536 4.225958 27 1 0 6.013815 2.905788 5.211964 28 6 0 3.909300 2.425563 4.781747 29 1 0 3.699505 1.552834 5.459473 30 1 0 3.619533 3.372457 5.313756 31 6 0 3.208023 2.324361 3.473016 32 6 0 3.111212 0.999990 2.781787 33 6 0 2.606760 3.516803 2.824359 34 6 0 1.891753 0.710001 2.204227 35 1 0 3.956175 0.337621 2.773662 36 6 0 1.353475 2.873940 3.213424 37 1 0 2.858341 4.496483 3.191752 38 6 0 0.882302 1.656196 2.499139 39 1 0 1.713418 -0.167552 1.612006 40 1 0 0.796680 3.271435 4.042095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123908 0.000000 3 H 1.124747 1.823096 0.000000 4 C 1.521018 2.152381 2.213893 0.000000 5 H 2.157951 3.066816 2.442036 1.122222 0.000000 6 H 2.179008 2.401344 2.657268 1.122529 1.812856 7 C 2.494457 2.864158 3.480935 1.526457 2.174588 8 H 2.511473 2.512970 3.627490 2.159026 3.046482 9 H 3.404560 3.612853 4.331916 2.178959 2.747495 10 C 3.310797 3.960785 4.165873 2.552751 2.611367 11 H 2.998673 3.809308 3.708738 2.700880 2.613654 12 H 3.929574 4.695311 4.615426 2.888188 2.565229 13 C 4.511614 4.947647 5.472888 3.900711 4.118781 14 H 5.237815 5.625254 6.204779 4.363088 4.552437 15 H 4.444313 4.641630 5.498923 4.062641 4.547955 16 C 5.470115 6.026842 6.313352 5.058575 5.075718 17 H 6.486770 6.970386 7.373681 5.987858 6.037362 18 H 5.623269 6.349828 6.328063 5.121205 4.889933 19 C 5.479965 5.971341 6.269408 5.490267 5.600962 20 H 4.503623 4.964908 5.279679 4.722682 4.924679 21 H 6.139219 6.462921 7.003353 6.201334 6.458038 22 C 6.318001 6.949367 6.919791 6.430855 6.337107 23 H 7.377253 7.990602 8.008618 7.393209 7.282486 24 H 6.084303 6.863040 6.577216 6.092065 5.812478 25 C 6.421561 6.988561 6.898772 6.875930 6.844051 26 H 6.608545 7.007958 7.177476 7.148328 7.285823 27 H 7.398309 8.005727 7.785405 7.871566 7.755479 28 C 5.304633 5.929883 5.625697 5.953924 5.891394 29 H 5.476232 5.960099 5.725612 6.367064 6.420658 30 H 5.607382 6.375817 5.751101 6.202109 5.943137 31 C 4.069222 4.708631 4.574693 4.571192 4.595907 32 C 3.747662 4.048158 4.491152 4.357724 4.742459 33 C 3.746344 4.628502 4.192764 3.842860 3.573923 34 C 2.557092 2.700352 3.431593 3.276588 3.884808 35 H 4.697576 4.841325 5.476437 5.293546 5.748520 36 C 2.578462 3.509973 2.844525 3.107786 2.943290 37 H 4.599370 5.563907 4.887930 4.588288 4.092201 38 C 1.484516 2.151077 2.184621 2.373558 2.767141 39 H 2.844023 2.555540 3.808366 3.517346 4.355393 40 H 2.981071 3.956267 2.824463 3.653326 3.303304 6 7 8 9 10 6 H 0.000000 7 C 2.196602 0.000000 8 H 2.734348 1.122419 0.000000 9 H 2.358000 1.121647 1.806440 0.000000 10 C 3.465686 1.523140 2.154058 2.174213 0.000000 11 H 3.784709 2.173204 2.589718 3.099932 1.124631 12 H 3.669322 2.164168 3.079206 2.450367 1.121761 13 C 4.714719 2.540453 2.677059 2.871133 1.524753 14 H 4.995267 2.936452 3.221082 2.829803 2.155409 15 H 4.809170 2.646980 2.302320 3.009078 2.184570 16 C 5.997068 3.891071 4.008514 4.344576 2.562565 17 H 6.849922 4.699610 4.775762 4.958402 3.467718 18 H 6.086766 4.162936 4.532691 4.625114 2.662389 19 C 6.513221 4.489892 4.322249 5.188097 3.335592 20 H 5.763224 3.885436 3.607350 4.744672 2.956934 21 H 7.161122 5.078576 4.714002 5.689477 4.107220 22 C 7.517742 5.650375 5.609045 6.416211 4.362008 23 H 8.457959 6.504064 6.475824 7.164511 5.159952 24 H 7.189324 5.466511 5.635443 6.235063 4.078361 25 C 7.978931 6.305046 6.108987 7.215388 5.219518 26 H 8.209746 6.476012 6.091144 7.365310 5.543919 27 H 8.985217 7.360049 7.210825 8.268022 6.218100 28 C 7.053706 5.686612 5.527348 6.714371 4.784504 29 H 7.417939 6.207795 5.897499 7.276247 5.521435 30 H 7.305001 6.112641 6.131208 7.138173 5.136351 31 C 5.672530 4.203792 4.067118 5.229384 3.353178 32 C 5.351056 3.788793 3.269934 4.776847 3.342020 33 C 4.961323 3.573947 3.843627 4.530833 2.489570 34 C 4.165045 2.885806 2.231194 3.902831 2.997516 35 H 6.234310 4.562859 3.903512 5.448453 4.111037 36 C 4.190750 3.348922 3.530313 4.430373 2.876672 37 H 5.677534 4.406505 4.819951 5.272922 3.189075 38 C 3.354955 2.604921 2.441755 3.714635 2.787793 39 H 4.185459 3.022208 2.054534 3.860743 3.510917 40 H 4.641673 4.216352 4.463666 5.268189 3.822364 11 12 13 14 15 11 H 0.000000 12 H 1.800357 0.000000 13 C 2.177089 2.171287 0.000000 14 H 3.070427 2.371470 1.121435 0.000000 15 H 2.701030 3.085744 1.122004 1.797638 0.000000 16 C 2.674097 2.963598 1.528675 2.153421 2.180441 17 H 3.755012 3.745976 2.169038 2.314455 2.664136 18 H 2.634795 2.683956 2.175044 2.643567 3.091214 19 C 2.998907 4.007939 2.542378 3.444946 2.651844 20 H 2.415615 3.819939 2.566121 3.647071 2.485218 21 H 3.921425 4.860961 3.040444 3.806629 2.806242 22 C 3.776925 4.821908 3.835191 4.674985 4.135472 23 H 4.719627 5.520071 4.415627 5.077617 4.739429 24 H 3.414044 4.324842 3.862023 4.659635 4.413513 25 C 4.422603 5.821232 4.895799 5.870232 4.976104 26 H 4.845397 6.294299 5.043489 6.019545 4.879553 27 H 5.394822 6.723831 5.906796 6.832845 6.051137 28 C 3.790871 5.415214 4.896466 5.968939 4.984336 29 H 4.526898 6.255704 5.661315 6.766758 5.569280 30 H 4.076892 5.574684 5.445935 6.468934 5.718780 31 C 2.384694 4.088774 3.577872 4.678700 3.669284 32 C 2.690557 4.348958 3.329100 4.431571 2.959405 33 C 1.431519 2.913387 3.131104 4.100809 3.630050 34 C 2.529114 4.057630 3.371335 4.375947 2.916022 35 H 3.606297 5.134404 3.728968 4.767157 3.162362 36 C 1.820424 3.419016 3.887889 4.864074 4.148162 37 H 2.266613 3.279163 3.788588 4.627910 4.462060 38 C 2.119441 3.615194 3.749856 4.693291 3.666851 39 H 3.334704 4.601443 3.713679 4.578195 2.992687 40 H 2.788745 4.187952 4.917273 5.858680 5.221242 16 17 18 19 20 16 C 0.000000 17 H 1.121496 0.000000 18 H 1.121747 1.794764 0.000000 19 C 1.520169 2.162822 2.177772 0.000000 20 H 2.153522 3.038766 2.732413 1.124757 0.000000 21 H 2.182494 2.359482 3.068861 1.121845 1.804601 22 C 2.542127 3.042477 2.593305 1.521999 2.154123 23 H 2.952050 3.051633 2.985028 2.202198 3.102281 24 H 2.635416 3.295151 2.215257 2.141473 2.571356 25 C 3.846367 4.435448 3.972615 2.503572 2.577213 26 H 4.115942 4.594206 4.518477 2.614470 2.628808 27 H 4.736660 5.218833 4.722100 3.490882 3.685851 28 C 4.209270 5.074938 4.232961 3.029114 2.539062 29 H 5.118482 5.967154 5.267014 3.832647 3.195597 30 H 4.710019 5.600609 4.464523 3.756932 3.373321 31 C 3.222123 4.233588 3.357661 2.315295 1.472057 32 C 3.386699 4.287128 3.941561 2.450353 1.354101 33 C 2.914312 4.015624 2.643419 2.731234 2.185576 34 C 3.984316 4.921305 4.512165 3.490419 2.418508 35 H 3.612326 4.300784 4.347044 2.432665 1.642373 36 C 4.108208 5.228719 3.992230 3.832273 2.953399 37 H 3.281550 4.283867 2.661186 3.208072 2.962514 38 C 4.408116 5.467330 4.613903 4.157971 3.124593 39 H 4.543292 5.347099 5.221103 4.130743 3.156667 40 H 5.050215 6.167835 4.793372 4.725448 3.885768 21 22 23 24 25 21 H 0.000000 22 C 2.174683 0.000000 23 H 2.482231 1.121598 0.000000 24 H 3.075308 1.122341 1.806917 0.000000 25 C 2.891032 1.521369 2.202430 2.144664 0.000000 26 H 2.573249 2.151188 2.657771 3.053942 1.122152 27 H 3.811894 2.217417 2.483293 2.653802 1.122553 28 C 3.672551 2.471954 3.455710 2.572908 1.520027 29 H 4.269842 3.427612 4.340640 3.677804 2.191169 30 H 4.548483 2.934712 3.831471 2.628383 2.178831 31 C 3.128886 2.503334 3.622090 2.512550 2.362200 32 C 2.830679 3.282988 4.287715 3.646248 3.147918 33 C 3.788784 2.930381 3.963294 2.401214 3.351547 34 C 3.890180 4.490369 5.504546 4.670989 4.478834 35 H 2.372537 3.289580 4.129088 3.951887 3.034679 36 C 4.745247 4.174559 5.268594 3.769400 4.213361 37 H 4.317786 2.946113 3.847577 2.067461 3.447806 38 C 4.836788 4.920090 6.000724 4.775351 4.946848 39 H 4.301008 5.295775 6.234499 5.587342 5.305161 40 H 5.662111 4.813009 5.895750 4.287954 4.663795 26 27 28 29 30 26 H 0.000000 27 H 1.814857 0.000000 28 C 2.135795 2.201065 0.000000 29 H 2.359538 2.692169 1.124715 0.000000 30 H 3.061776 2.441461 1.124103 1.827199 0.000000 31 C 2.763504 3.351786 1.488223 2.186966 2.157816 32 C 2.998356 4.238270 2.582449 2.796735 3.506830 33 C 3.999272 4.205000 2.592061 3.463393 2.691402 34 C 4.373976 5.555120 3.695573 3.817717 4.443317 35 H 2.515755 4.095690 2.897258 2.959088 3.971855 36 C 4.701427 5.070892 3.031982 3.506268 3.129685 37 H 4.322490 4.070453 2.814481 3.809879 2.519077 38 C 5.129317 5.937451 3.868454 4.087896 4.284863 39 H 5.027342 6.395196 4.646870 4.659107 5.465152 40 H 5.252436 5.359178 3.309227 3.659091 3.097713 31 32 33 34 35 31 C 0.000000 32 C 1.497039 0.000000 33 C 1.484652 2.567223 0.000000 34 C 2.438965 1.380127 2.962083 0.000000 35 H 2.235165 1.073667 3.454083 2.173652 0.000000 36 C 1.951607 2.605309 1.461290 2.447622 3.660649 37 H 2.217995 3.529515 1.076123 4.030749 4.321593 38 C 2.608421 2.340627 2.557613 1.414655 3.355995 39 H 3.450627 2.164572 3.980243 1.073605 2.575773 40 H 2.652428 3.479209 2.195331 3.337348 4.494285 36 37 38 39 40 36 C 0.000000 37 H 2.213082 0.000000 38 C 1.488324 3.528692 0.000000 39 H 3.456121 5.055656 2.191761 0.000000 40 H 1.074579 2.544458 2.235407 4.309568 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9793310 0.4792942 0.3833806 Leave Link 202 at Tue Nov 17 14:17:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:17:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 584.824050385 ECS= 6.631608811 EG= 0.763838216 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.219497412 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.6593489207 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 Leave Link 301 at Tue Nov 17 14:17:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:17:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:17:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:17:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.335000914693183 DIIS: error= 5.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.335000914693183 IErMin= 1 ErrMin= 5.40D-03 ErrMax= 5.40D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.55D-04 MaxDP=9.68D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.328081816488293 Delta-E= -0.006919098205 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.328081816488293 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: -0.475D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.465D+00 0.146D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=7.01D-03 DE=-6.92D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.326465936042609 Delta-E= -0.001615880446 Rises=F Damp=F DIIS: error= 4.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.326465936042609 IErMin= 3 ErrMin= 4.37D-04 ErrMax= 4.37D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 Coeff-Com: 0.190D+00-0.728D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.725D+00 0.154D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=5.49D-03 DE=-1.62D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.326204382720903 Delta-E= -0.000261553322 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.326204382720903 IErMin= 4 ErrMin= 3.43D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.372D-01 0.175D+00-0.601D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.371D-01 0.174D+00-0.599D+00 0.146D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=3.92D-03 DE=-2.62D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.326077276479168 Delta-E= -0.000127106242 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.326077276479168 IErMin= 5 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 6.36D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: -0.500D-02 0.181D-01 0.174D-01-0.998D+00 0.197D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.499D-02 0.181D-01 0.174D-01-0.995D+00 0.196D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.23D-04 MaxDP=5.11D-03 DE=-1.27D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.325944955483351 Delta-E= -0.000132320996 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.325944955483351 IErMin= 6 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 4.30D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.247D-01-0.956D-01 0.235D+00-0.432D+00-0.170D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.246D-01-0.954D-01 0.234D+00-0.431D+00-0.170D+00 0.144D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=3.92D-03 DE=-1.32D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.325866065312198 Delta-E= -0.000078890171 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.325866065312198 IErMin= 7 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 3.01D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.182D-01-0.697D-01 0.161D+00-0.892D-01-0.483D+00-0.241D+00 Coeff-Com: 0.170D+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: 0.181D-01-0.695D-01 0.161D+00-0.891D-01-0.482D+00-0.241D+00 Coeff: 0.170D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=5.29D-03 DE=-7.89D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.325798626752430 Delta-E= -0.000067438560 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.325798626752430 IErMin= 8 ErrMin= 8.76D-05 ErrMax= 8.76D-05 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.378D-01 0.798D-01-0.484D-01 0.395D-01-0.640D+00 Coeff-Com: 0.761D+00 0.836D+00 Coeff: 0.102D-01-0.378D-01 0.798D-01-0.484D-01 0.395D-01-0.640D+00 Coeff: 0.761D+00 0.836D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.47D-03 DE=-6.74D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.325783709957022 Delta-E= -0.000014916795 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.325783709957022 IErMin= 9 ErrMin= 5.97D-05 ErrMax= 5.97D-05 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-03 0.279D-02-0.498D-02 0.339D-01-0.952D-01 0.120D+00 Coeff-Com: -0.502D+00-0.108D+00 0.155D+01 Coeff: -0.798D-03 0.279D-02-0.498D-02 0.339D-01-0.952D-01 0.120D+00 Coeff: -0.502D+00-0.108D+00 0.155D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=3.22D-03 DE=-1.49D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.325771277163995 Delta-E= -0.000012432793 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.325771277163995 IErMin=10 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.374D-03 0.124D-02 0.201D-01-0.307D-01 0.527D-01 Coeff-Com: -0.292D+00-0.248D+00 0.102D+01 0.473D+00 Coeff: -0.269D-03 0.374D-03 0.124D-02 0.201D-01-0.307D-01 0.527D-01 Coeff: -0.292D+00-0.248D+00 0.102D+01 0.473D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.96D-04 DE=-1.24D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.325770253924020 Delta-E= -0.000001023240 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.325770253924020 IErMin=11 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.148D-02 0.712D-03 0.883D-02 0.180D-01-0.354D-01 Coeff-Com: 0.114D+00 0.558D-01-0.531D+00-0.859D-01 0.146D+01 Coeff: 0.521D-03-0.148D-02 0.712D-03 0.883D-02 0.180D-01-0.354D-01 Coeff: 0.114D+00 0.558D-01-0.531D+00-0.859D-01 0.146D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=4.01D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.325769918710421 Delta-E= -0.000000335214 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.325769918710421 IErMin=12 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-03-0.259D-02 0.512D-02-0.546D-02 0.123D-01-0.110D-01 Coeff-Com: 0.275D-01 0.227D-01-0.149D+00-0.422D-01 0.283D+00 0.859D+00 Coeff: 0.704D-03-0.259D-02 0.512D-02-0.546D-02 0.123D-01-0.110D-01 Coeff: 0.275D-01 0.227D-01-0.149D+00-0.422D-01 0.283D+00 0.859D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=5.45D-05 DE=-3.35D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.325769891516529 Delta-E= -0.000000027194 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.325769891516529 IErMin=13 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.518D-03-0.105D-02 0.180D-03-0.310D-02 0.377D-02 Coeff-Com: -0.145D-01-0.989D-02 0.732D-01 0.228D-01-0.263D+00-0.304D+00 Coeff-Com: 0.150D+01 Coeff: -0.144D-03 0.518D-03-0.105D-02 0.180D-03-0.310D-02 0.377D-02 Coeff: -0.145D-01-0.989D-02 0.732D-01 0.228D-01-0.263D+00-0.304D+00 Coeff: 0.150D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=6.02D-05 DE=-2.72D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.325769879371592 Delta-E= -0.000000012145 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.325769879371592 IErMin=14 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 8.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04 0.348D-03-0.882D-03 0.127D-02-0.124D-02 0.144D-02 Coeff-Com: -0.246D-02-0.316D-02 0.151D-01-0.922D-03-0.394D-01 0.362D-01 Coeff-Com: -0.218D+00 0.121D+01 Coeff: -0.787D-04 0.348D-03-0.882D-03 0.127D-02-0.124D-02 0.144D-02 Coeff: -0.246D-02-0.316D-02 0.151D-01-0.922D-03-0.394D-01 0.362D-01 Coeff: -0.218D+00 0.121D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=1.34D-05 DE=-1.21D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.325769877532480 Delta-E= -0.000000001839 Rises=F Damp=F DIIS: error= 8.28D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.325769877532480 IErMin=15 ErrMin= 8.28D-07 ErrMax= 8.28D-07 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.826D-04 0.223D-03-0.162D-03 0.648D-03-0.816D-03 Coeff-Com: 0.201D-02 0.197D-02-0.109D-01-0.193D-02 0.438D-01 0.210D-01 Coeff-Com: -0.163D+00-0.457D+00 0.156D+01 Coeff: 0.179D-04-0.826D-04 0.223D-03-0.162D-03 0.648D-03-0.816D-03 Coeff: 0.201D-02 0.197D-02-0.109D-01-0.193D-02 0.438D-01 0.210D-01 Coeff: -0.163D+00-0.457D+00 0.156D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=9.65D-06 DE=-1.84D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.325769876913796 Delta-E= -0.000000000619 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.325769876913796 IErMin=16 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 4.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.741D-04 0.153D-03-0.845D-04-0.239D-03 0.173D-03 Coeff-Com: 0.207D-03-0.261D-03-0.596D-03-0.269D-03-0.138D-03-0.434D-02 Coeff-Com: 0.239D-01 0.797D-01-0.576D+00 0.148D+01 Coeff: 0.200D-04-0.741D-04 0.153D-03-0.845D-04-0.239D-03 0.173D-03 Coeff: 0.207D-03-0.261D-03-0.596D-03-0.269D-03-0.138D-03-0.434D-02 Coeff: 0.239D-01 0.797D-01-0.576D+00 0.148D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=4.96D-06 DE=-6.19D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.325769876799541 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.325769876799541 IErMin=17 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 8.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05 0.197D-04-0.549D-04 0.943D-04-0.957D-04 0.145D-04 Coeff-Com: -0.229D-03-0.138D-03 0.138D-02 0.265D-03-0.570D-02 0.395D-03 Coeff-Com: 0.228D-01-0.156D-01-0.682D-02-0.450D+00 0.145D+01 Coeff: -0.406D-05 0.197D-04-0.549D-04 0.943D-04-0.957D-04 0.145D-04 Coeff: -0.229D-03-0.138D-03 0.138D-02 0.265D-03-0.570D-02 0.395D-03 Coeff: 0.228D-01-0.156D-01-0.682D-02-0.450D+00 0.145D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.06D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.325769876773279 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.325769876773279 IErMin=18 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 4.44D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-05 0.486D-05-0.382D-05 0.357D-05-0.176D-04 0.336D-04 Coeff-Com: -0.567D-04-0.335D-04 0.206D-03-0.149D-04-0.424D-03-0.117D-02 Coeff-Com: 0.384D-02-0.184D-02 0.119D-01 0.722D-02-0.452D+00 0.143D+01 Coeff: -0.187D-05 0.486D-05-0.382D-05 0.357D-05-0.176D-04 0.336D-04 Coeff: -0.567D-04-0.335D-04 0.206D-03-0.149D-04-0.424D-03-0.117D-02 Coeff: 0.384D-02-0.184D-02 0.119D-01 0.722D-02-0.452D+00 0.143D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.03D-06 DE=-2.63D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.325769876768732 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.72D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.325769876768732 IErMin=19 ErrMin= 3.72D-08 ErrMax= 3.72D-08 EMaxC= 1.00D-01 BMatC= 9.87D-14 BMatP= 4.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-05-0.555D-05 0.812D-05-0.123D-04 0.167D-04-0.327D-05 Coeff-Com: 0.608D-05 0.290D-05-0.302D-04 0.195D-04 0.677D-04-0.275D-05 Coeff-Com: -0.266D-03-0.210D-02 0.805D-02 0.584D-02-0.764D-02-0.496D+00 Coeff-Com: 0.149D+01 Coeff: 0.174D-05-0.555D-05 0.812D-05-0.123D-04 0.167D-04-0.327D-05 Coeff: 0.608D-05 0.290D-05-0.302D-04 0.195D-04 0.677D-04-0.275D-05 Coeff: -0.266D-03-0.210D-02 0.805D-02 0.584D-02-0.764D-02-0.496D+00 Coeff: 0.149D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=5.75D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.325769876765889 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.325769876765889 IErMin=20 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 9.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-06-0.113D-05 0.324D-05-0.609D-05 0.776D-05-0.868D-05 Coeff-Com: 0.109D-04 0.781D-05-0.357D-04-0.174D-04 0.105D-03 0.475D-04 Coeff-Com: -0.314D-03-0.113D-02 0.305D-02-0.606D-03 0.319D-03 0.387D-01 Coeff-Com: -0.526D+00 0.149D+01 Coeff: 0.192D-06-0.113D-05 0.324D-05-0.609D-05 0.776D-05-0.868D-05 Coeff: 0.109D-04 0.781D-05-0.357D-04-0.174D-04 0.105D-03 0.475D-04 Coeff: -0.314D-03-0.113D-02 0.305D-02-0.606D-03 0.319D-03 0.387D-01 Coeff: -0.526D+00 0.149D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.50D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.325769876765776 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.85D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.325769876765776 IErMin=20 ErrMin= 4.85D-09 ErrMax= 4.85D-09 EMaxC= 1.00D-01 BMatC= 2.98D-15 BMatP= 1.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.33D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.33D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.33D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.34D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.34D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.156D-05-0.139D-05 0.123D-05 0.219D-05-0.116D-04-0.434D-04 Coeff-Com: 0.217D-03-0.909D-04-0.671D-03 0.165D-02 0.249D-02 0.309D-03 Coeff-Com: 0.324D-01-0.460D+00 0.142D+01 Coeff: 0.156D-05-0.139D-05 0.123D-05 0.219D-05-0.116D-04-0.434D-04 Coeff: 0.217D-03-0.909D-04-0.671D-03 0.165D-02 0.249D-02 0.309D-03 Coeff: 0.324D-01-0.460D+00 0.142D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=1.01D-07 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=6.11D-09 MaxDP=1.01D-07 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.325769876766 A.U. after 22 cycles Convg = 0.6109D-08 -V/T = 1.0023 KE=-1.443868943911D+02 PE=-1.155241573080D+03 EE= 6.202948884275D+02 Leave Link 502 at Tue Nov 17 14:17:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:17:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:17:56 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.1718204576 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:17:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.917D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:17:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:17:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.881087417319 Leave Link 401 at Tue Nov 17 14:17:57 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:17:59 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000400 CU -0.000510 UV -0.000479 TOTAL -230.544522 ITN= 1 MaxIt= 64 E= -230.5431323735 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5448933260 DE=-1.76D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5451288407 DE=-2.36D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5451634555 DE=-3.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5451666898 DE=-3.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5451665164 DE= 1.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5451658097 DE= 7.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5451652087 DE= 6.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5451649646 DE= 2.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5451648591 DE= 1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5451648800 DE=-2.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5451649388 DE=-5.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5451650179 DE=-7.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5451650935 DE=-7.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5451651610 DE=-6.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5451652165 DE=-5.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5451652610 DE=-4.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5451652955 DE=-3.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5451653218 DE=-2.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5451653415 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5451653562 DE=-1.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5451653671 DE=-1.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5451653751 DE=-7.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5680988134 ( 9) 0.8650839 ( 22)-0.2560754 ( 20) 0.2223851 ( 64)-0.1540614 ( 23)-0.1169515 ( 6) 0.1087366 ( 2)-0.0943326 ( 38) 0.0870888 ( 152)-0.0868230 ( 78) 0.0853998 ( 7)-0.0801901 ( 131) 0.0709889 ( 21)-0.0678516 ( 53) 0.0667673 ( 68)-0.0638696 ( 1)-0.0563012 ( 48) 0.0469554 ( 106)-0.0461983 ( 96) 0.0422036 ( 19) 0.0389631 ( 109) 0.0378869 ( 26)-0.0375917 ( 108) 0.0358681 ( 45)-0.0352447 ( 128)-0.0303052 ( 81) 0.0292585 ( 166)-0.0288690 ( 77)-0.0283158 ( 105) 0.0278588 ( 43) 0.0262921 ( 168) 0.0260845 ( 154)-0.0256270 ( 66)-0.0232844 ( 46)-0.0231842 ( 169) 0.0205022 ( 36)-0.0194180 ( 56) 0.0192871 ( 116)-0.0192459 ( 5)-0.0186749 ( 13) 0.0186553 ( 75)-0.0176516 ( 100) 0.0173200 ( 149)-0.0162644 ( 156) 0.0159171 ( 134)-0.0156549 ( 114)-0.0156110 ( 14) 0.0155678 ( 142) 0.0151665 ( 86)-0.0151464 ( 72) 0.0148331 ( ( 2) EIGENVALUE -230.5451653809 ( 1) 0.8272137 ( 14)-0.2592766 ( 5) 0.2501391 ( 13)-0.1980886 ( 4)-0.1765658 ( 11)-0.1543051 ( 47) 0.1113813 ( 52) 0.0788011 ( 17)-0.0734099 ( 30)-0.0733861 ( 101)-0.0713091 ( 69)-0.0659025 ( 37)-0.0625388 ( 28)-0.0621522 ( 41)-0.0598707 ( 9) 0.0558933 ( 67) 0.0505413 ( 73) 0.0504071 ( 58)-0.0463517 ( 49) 0.0449859 ( 32) 0.0441670 ( 88) 0.0415812 ( 125) 0.0407281 ( 57)-0.0393340 ( 80)-0.0370618 ( 59)-0.0351760 ( 65)-0.0333602 ( 24)-0.0328179 ( 91)-0.0293274 ( 160) 0.0276776 ( 55)-0.0270143 ( 29)-0.0264276 ( 162) 0.0257241 ( 112)-0.0256324 ( 12)-0.0256319 ( 63)-0.0252713 ( 3)-0.0249793 ( 137) 0.0243594 ( 158) 0.0239191 ( 71) 0.0237821 ( 144)-0.0232946 ( 123) 0.0230454 ( 35) 0.0226733 ( 115) 0.0221137 ( 139)-0.0219266 ( 22)-0.0217177 ( 146) 0.0216802 ( 143) 0.0185958 ( 122)-0.0182626 ( 25)-0.0177318 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193175D+01 2 -0.126941D-02 0.179583D+01 3 -0.121241D-02 0.363228D-01 0.170132D+01 4 -0.439363D-02 0.397574D+00 -0.383609D-01 0.187983D+00 5 0.468808D-01 -0.118396D+00 0.438760D+00 -0.149249D-01 0.304904D+00 6 -0.158395D-02 -0.114396D-01 -0.574393D-01 -0.279833D-02 0.346712D-01 6 6 0.782207D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191481D+01 2 0.126918D-02 0.965370D+00 3 0.121243D-02 -0.363229D-01 0.182295D+01 4 0.439369D-02 -0.397574D+00 0.383612D-01 0.158176D+00 5 -0.468808D-01 0.118396D+00 -0.438760D+00 0.149250D-01 0.104483D+01 6 0.158392D-02 0.114396D-01 0.574392D-01 0.279848D-02 -0.346711D-01 6 6 0.938583D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192328D+01 2 -0.115218D-06 0.138060D+01 3 0.806277D-08 -0.172550D-07 0.176213D+01 4 0.296269D-07 0.144045D-07 0.145330D-06 0.173080D+00 5 -0.118416D-07 -0.249275D-06 -0.140037D-07 0.432791D-07 0.674869D+00 6 -0.119778D-07 -0.232601D-07 -0.378407D-07 0.733927D-07 0.208112D-07 6 6 0.860395D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:23:24 2009, MaxMem= 104857600 cpu: 325.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:23:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:23:25 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0229334 Derivative Coupling 0.0023994046 0.0047152967 -0.0060138453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003167098 0.0032380361 -0.0030112363 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0192279116 -0.0574029619 -0.0161054377 0.0313814871 0.0289289301 0.0286209160 -0.0507880876 0.0100220207 -0.0018388913 -0.0446862061 0.0136480323 -0.0063236407 -0.0031165102 -0.0044877449 0.0070048483 0.0356295121 0.0410838289 0.0159546501 -0.0027003498 0.0008872171 -0.0001260727 0.0171098884 -0.0405346369 -0.0187673267 -0.0007771068 0.0003891222 -0.0003606210 -0.0039966532 -0.0004871404 0.0009666573 Unscaled Gradient Difference 0.0044273114 0.0037959387 -0.0137162951 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0250882035 -0.0047018363 0.0105145248 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0828695015 0.0228252882 0.0441356177 0.0022957369 -0.0152127001 -0.0159876640 0.0149714255 0.0577482744 -0.0892101137 -0.0110049384 -0.0156219257 0.0112538554 0.0021188836 0.0016989360 -0.0106363934 0.0867525769 -0.0069142722 0.0771257288 -0.0004305437 -0.0007537463 -0.0033885236 -0.0059926851 -0.0248405060 -0.0261288588 -0.0000283395 0.0003954608 -0.0003121049 0.0148482775 -0.0184189114 0.0163502269 Gradient of iOther State 0.0003794408 0.0021083243 -0.0024880755 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011454263 -0.0019340828 0.0015825294 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0211428077 0.0066134929 0.0180811481 -0.0114465936 -0.0179830678 -0.0140635920 -0.0037437348 0.0097031548 -0.0064083674 0.0199926060 -0.0077962309 -0.0009823210 0.0005443435 0.0012768381 -0.0000128978 -0.0192465580 0.0071425307 -0.0059312082 0.0018258806 -0.0003840508 0.0011388661 -0.0148024521 0.0011831780 0.0077212031 0.0003385617 0.0001533912 0.0007738969 0.0038702720 -0.0000834775 0.0005888181 Gradient of iVec State. 0.0048067522 0.0059042629 -0.0162043706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0239427773 -0.0066359191 0.0120970541 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0617266937 0.0294387810 0.0622167658 -0.0091508568 -0.0331957679 -0.0300512560 0.0112276907 0.0674514292 -0.0956184811 0.0089876676 -0.0234181566 0.0102715344 0.0026632271 0.0029757741 -0.0106492912 0.0675060188 0.0002282584 0.0711945206 0.0013953370 -0.0011377971 -0.0022496574 -0.0207951371 -0.0236573281 -0.0184076557 0.0003102221 0.0005488520 0.0004617920 0.0187185494 -0.0185023890 0.0169390450 The angle between DerCp and UGrDif has cos= 0.043 and it is: 1.527 rad or : 87.52 degrees. The length**2 of DerCp is:0.0172 and GrDif is:0.0386 But the length of DerCp is:0.1310 and GrDif is:0.1966 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1310) and UGrDif(L=0.1966) is 87.52 degs Angle of Force (L=0.1958) and UGrDif(L=0.1966) is 15.66 degs Angle of Force (L=0.1958) and DerCp (L=0.1310) is 94.63 degs Projected Gradient of iVec State. 0.0009765047 0.0031077504 -0.0040774481 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003138665 -0.0015069344 0.0014031000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0217307298 -0.0031052207 0.0166923775 -0.0056095950 -0.0132167481 -0.0093812451 -0.0125277368 0.0135890627 -0.0099090911 0.0114065915 -0.0058470490 -0.0017430519 0.0000478904 0.0005139990 0.0008946672 -0.0096355378 0.0144324146 -0.0002700743 0.0013153497 -0.0002480572 0.0009955839 -0.0118768808 -0.0071320286 0.0033525916 0.0001950298 0.0002387823 0.0006966890 0.0036637882 -0.0008259711 0.0013459013 Projected Ivec Gradient: RMS= 0.00430 MAX= 0.02173 Leave Link 1003 at Tue Nov 17 14:24:45 2009, MaxMem= 104857600 cpu: 80.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.095618481 RMS 0.017876589 Leave Link 716 at Tue Nov 17 14:24:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:24:46 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.990253819 ECS= 2.150040607 EG= 0.231892925 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.372187352 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.6566091864 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 Leave Link 301 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.239519148008938 DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.239519148008938 IErMin= 1 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 5.00D-04 BMatP= 5.00D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.62D-03 MaxDP=8.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.237397311569055 Delta-E= -0.002121836440 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.237397311569055 IErMin= 2 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 9.61D-05 BMatP= 5.00D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: -0.636D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.626D+00 0.163D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=7.61D-03 DE=-2.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.236734012642089 Delta-E= -0.000663298927 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.236734012642089 IErMin= 3 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 9.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: 0.278D+00-0.850D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.277D+00-0.848D+00 0.157D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.92D-04 MaxDP=3.47D-03 DE=-6.63D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.236641806964215 Delta-E= -0.000092205678 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.236641806964215 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 6.39D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.230D+00 0.720D+00-0.152D+01 0.202D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D+00 0.719D+00-0.151D+01 0.202D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=5.73D-04 MaxDP=3.78D-03 DE=-9.22D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.236577232534955 Delta-E= -0.000064574429 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.236577232534955 IErMin= 5 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 2.24D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.182D+00-0.583D+00 0.136D+01-0.310D+01 0.314D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.182D+00-0.582D+00 0.136D+01-0.310D+01 0.313D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=6.80D-03 DE=-6.46D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.236485178574881 Delta-E= -0.000092053960 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.236485178574881 IErMin= 6 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 1.57D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.127D-01-0.457D-01 0.987D-01 0.502D+00-0.214D+01 0.257D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.127D-01-0.456D-01 0.985D-01 0.501D+00-0.213D+01 0.257D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=8.62D-03 DE=-9.21D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.236414154920709 Delta-E= -0.000071023654 Rises=F Damp=F DIIS: error= 7.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.236414154920709 IErMin= 7 ErrMin= 7.14D-05 ErrMax= 7.14D-05 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 8.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.155D-01 0.750D-01-0.222D+00 0.348D+00-0.602D+00 Coeff-Com: 0.142D+01 Coeff: 0.367D-03-0.155D-01 0.750D-01-0.222D+00 0.348D+00-0.602D+00 Coeff: 0.142D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.92D-04 MaxDP=2.91D-03 DE=-7.10D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.236401586472155 Delta-E= -0.000012568449 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.236401586472155 IErMin= 8 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 8.64D-08 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.732D-01 0.121D+00-0.106D+00-0.100D+00 0.106D+00 Coeff-Com: -0.588D+00 0.161D+01 Coeff: 0.260D-01-0.732D-01 0.121D+00-0.106D+00-0.100D+00 0.106D+00 Coeff: -0.588D+00 0.161D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.81D-04 MaxDP=2.81D-03 DE=-1.26D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.236396490851121 Delta-E= -0.000005095621 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.236396490851121 IErMin= 9 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 8.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.460D-01-0.101D+00 0.149D+00-0.562D-01-0.240D-02 Coeff-Com: -0.191D+00 0.689D-01 0.110D+01 Coeff: -0.142D-01 0.460D-01-0.101D+00 0.149D+00-0.562D-01-0.240D-02 Coeff: -0.191D+00 0.689D-01 0.110D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=3.63D-04 DE=-5.10D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.236396212361200 Delta-E= -0.000000278490 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.236396212361200 IErMin=10 ErrMin= 6.72D-06 ErrMax= 6.72D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.525D-01 0.113D+00-0.179D+00 0.158D+00-0.804D-01 Coeff-Com: 0.131D+00-0.246D+00-0.242D+00 0.138D+01 Coeff: 0.165D-01-0.525D-01 0.113D+00-0.179D+00 0.158D+00-0.804D-01 Coeff: 0.131D+00-0.246D+00-0.242D+00 0.138D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=2.96D-04 DE=-2.78D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.236396142534929 Delta-E= -0.000000069826 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.236396142534929 IErMin=11 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.146D-01-0.305D-01 0.389D-01-0.196D-01 0.861D-02 Coeff-Com: -0.392D-01 0.708D-01 0.894D-01-0.694D+00 0.157D+01 Coeff: -0.462D-02 0.146D-01-0.305D-01 0.389D-01-0.196D-01 0.861D-02 Coeff: -0.392D-01 0.708D-01 0.894D-01-0.694D+00 0.157D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=3.69D-05 DE=-6.98D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.236396136595587 Delta-E= -0.000000005939 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.236396136595587 IErMin=12 ErrMin= 8.31D-07 ErrMax= 8.31D-07 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.510D-02 0.104D-01-0.136D-01 0.770D-02-0.311D-02 Coeff-Com: 0.735D-02-0.138D-01-0.122D-03 0.128D+00-0.651D+00 0.153D+01 Coeff: 0.163D-02-0.510D-02 0.104D-01-0.136D-01 0.770D-02-0.311D-02 Coeff: 0.735D-02-0.138D-01-0.122D-03 0.128D+00-0.651D+00 0.153D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.48D-05 DE=-5.94D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.236396135919108 Delta-E= -0.000000000676 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.236396135919108 IErMin=13 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 4.97D-12 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-03 0.257D-02-0.519D-02 0.697D-02-0.481D-02 0.260D-02 Coeff-Com: -0.238D-02 0.349D-02-0.703D-02-0.216D-01 0.244D+00-0.780D+00 Coeff-Com: 0.156D+01 Coeff: -0.828D-03 0.257D-02-0.519D-02 0.697D-02-0.481D-02 0.260D-02 Coeff: -0.238D-02 0.349D-02-0.703D-02-0.216D-01 0.244D+00-0.780D+00 Coeff: 0.156D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=3.16D-06 DE=-6.76D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.236396135865590 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.236396135865590 IErMin=14 ErrMin= 8.50D-08 ErrMax= 8.50D-08 EMaxC= 1.00D-01 BMatC= 6.81D-13 BMatP= 4.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.978D-03 0.197D-02-0.274D-02 0.211D-02-0.111D-02 Coeff-Com: 0.236D-03-0.946D-04 0.489D-02-0.951D-02-0.393D-01 0.164D+00 Coeff-Com: -0.652D+00 0.153D+01 Coeff: 0.316D-03-0.978D-03 0.197D-02-0.274D-02 0.211D-02-0.111D-02 Coeff: 0.236D-03-0.946D-04 0.489D-02-0.951D-02-0.393D-01 0.164D+00 Coeff: -0.652D+00 0.153D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=2.17D-06 DE=-5.35D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.236396135856381 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.236396135856381 IErMin=15 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 6.85D-14 BMatP= 6.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.190D-03-0.368D-03 0.518D-03-0.533D-03 0.398D-03 Coeff-Com: 0.249D-03-0.721D-03-0.244D-02 0.106D-01-0.971D-02 0.669D-02 Coeff-Com: 0.164D+00-0.822D+00 0.165D+01 Coeff: -0.620D-04 0.190D-03-0.368D-03 0.518D-03-0.533D-03 0.398D-03 Coeff: 0.249D-03-0.721D-03-0.244D-02 0.106D-01-0.971D-02 0.669D-02 Coeff: 0.164D+00-0.822D+00 0.165D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=6.09D-07 DE=-9.21D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.236396135855628 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.20D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.236396135855628 IErMin=16 ErrMin= 7.20D-09 ErrMax= 7.20D-09 EMaxC= 1.00D-01 BMatC= 5.23D-15 BMatP= 6.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.79D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.118D-05-0.973D-05 0.207D-04 0.253D-04-0.594D-04-0.131D-03 Coeff-Com: 0.301D-03 0.820D-03-0.402D-02 0.560D-02-0.906D-02-0.413D-01 Coeff-Com: 0.284D+00-0.793D+00 0.156D+01 Coeff: 0.118D-05-0.973D-05 0.207D-04 0.253D-04-0.594D-04-0.131D-03 Coeff: 0.301D-03 0.820D-03-0.402D-02 0.560D-02-0.906D-02-0.413D-01 Coeff: 0.284D+00-0.793D+00 0.156D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.59D-07 DE=-7.53D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.236396135855657 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.54D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.236396135855628 IErMin=16 ErrMin= 2.54D-09 ErrMax= 2.54D-09 EMaxC= 1.00D-01 BMatC= 4.21D-16 BMatP= 5.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.21D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.137D-05-0.364D-05-0.102D-04 0.201D-04 0.343D-04-0.875D-04 Coeff-Com: -0.259D-03 0.124D-02-0.147D-02 0.183D-02 0.171D-01-0.102D+00 Coeff-Com: 0.294D+00-0.791D+00 0.158D+01 Coeff: 0.137D-05-0.364D-05-0.102D-04 0.201D-04 0.343D-04-0.875D-04 Coeff: -0.259D-03 0.124D-02-0.147D-02 0.183D-02 0.171D-01-0.102D+00 Coeff: 0.294D+00-0.791D+00 0.158D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=6.63D-09 MaxDP=4.94D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=6.63D-09 MaxDP=4.94D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.236396135856 A.U. after 18 cycles Convg = 0.6635D-08 -V/T = 1.0048 KE=-4.940597673047D+01 PE=-1.691108858679D+02 EE= 9.909664954777D+01 Leave Link 502 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.236396135856 ONIOM: gridpoint 2 method: high system: model energy: -230.545165380945 ONIOM: gridpoint 3 method: low system: real energy: 0.325769876766 ONIOM: extrapolated energy = -230.455791640035 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1305) and UGrDif(L=0.1993) is 87.75 degs Angle of Force (L=0.1977) and UGrDif(L=0.1993) is 15.48 degs Angle of Force (L=0.1977) and DerCp (L=0.1305) is 94.85 degs Conical Intersection: SCoef= 0.23013291 EDif= -0.02293343 (' Scaled Projected Gradient of iVec State. ') 0.0014608595 0.0029001960 -0.0052853437 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0040240084 -0.0018826956 0.0027929561 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008359266 0.0013985315 0.0280561918 -0.0050055563 -0.0167168400 -0.0130634185 -0.0091305072 0.0271298634 -0.0307981099 0.0087354004 -0.0094753660 0.0008781890 0.0005373334 0.0009022182 -0.0015805735 0.0107498346 0.0129008687 0.0178197990 0.0012088253 -0.0004226356 0.0002020239 -0.0126863160 -0.0119272460 -0.0048202998 0.0001867464 0.0003321898 0.0006228565 0.0071314618 -0.0051390843 0.0051757291 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460859 -0.002900196 0.005285344 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.004024008 0.001882696 -0.002792956 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000835927 -0.001398532 -0.028056192 32 6 0.005005556 0.016716840 0.013063419 33 6 0.009130507 -0.027129863 0.030798110 34 6 -0.008735400 0.009475366 -0.000878189 35 1 -0.000537333 -0.000902218 0.001580574 36 6 -0.010749835 -0.012900869 -0.017819799 37 1 -0.001208825 0.000422636 -0.000202024 38 6 0.012686316 0.011927246 0.004820300 39 1 -0.000186746 -0.000332190 -0.000622857 40 1 -0.007131462 0.005139084 -0.005175729 ------------------------------------------------------------------- Cartesian Forces: Max 0.030798110 RMS 0.005987215 Leave Link 716 at Tue Nov 17 14:24:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022150003 RMS 0.003243281 Search for a local minimum. Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.00417 0.00526 0.00532 0.00544 0.00727 Eigenvalues --- 0.00845 0.01022 0.01054 0.01265 0.01712 Eigenvalues --- 0.01827 0.02020 0.02122 0.02202 0.02413 Eigenvalues --- 0.02692 0.02903 0.03403 0.03628 0.03662 Eigenvalues --- 0.03671 0.03955 0.04038 0.04162 0.04610 Eigenvalues --- 0.04749 0.04922 0.04956 0.04973 0.05001 Eigenvalues --- 0.05090 0.05229 0.05586 0.06029 0.06556 Eigenvalues --- 0.06752 0.07305 0.07576 0.07715 0.07922 Eigenvalues --- 0.08006 0.08183 0.08310 0.08445 0.08473 Eigenvalues --- 0.08486 0.08536 0.08560 0.08658 0.09114 Eigenvalues --- 0.11891 0.11965 0.12037 0.12215 0.12323 Eigenvalues --- 0.12338 0.12415 0.13408 0.13797 0.15481 Eigenvalues --- 0.15996 0.16017 0.16683 0.17606 0.20000 Eigenvalues --- 0.20594 0.21833 0.21862 0.21922 0.21928 Eigenvalues --- 0.22935 0.23949 0.24160 0.29400 0.29922 Eigenvalues --- 0.30055 0.30344 0.30406 0.30575 0.30625 Eigenvalues --- 0.30673 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.34022 0.34719 0.35274 Eigenvalues --- 0.36482 0.36491 0.36518 0.36583 0.39448 Eigenvalues --- 0.43179 0.50338 0.67425 1.734101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.73 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.04191675 RMS(Int)= 0.00046792 Iteration 2 RMS(Cart)= 0.00106344 RMS(Int)= 0.00013766 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00013766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12388 0.00000 0.00000 -0.00002 -0.00002 2.12386 R2 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R3 2.87431 0.00001 0.00000 -0.00068 -0.00058 2.87373 R4 2.80533 -0.00026 0.00000 0.00003 0.00018 2.80551 R5 2.12069 0.00000 0.00000 0.00001 0.00001 2.12070 R6 2.12127 0.00000 0.00000 0.00001 0.00001 2.12128 R7 2.88459 0.00006 0.00000 0.00126 0.00119 2.88577 R8 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R9 2.11961 0.00000 0.00000 0.00001 0.00001 2.11962 R10 2.87832 -0.00050 0.00000 0.00123 0.00113 2.87945 R11 2.12524 0.00000 0.00000 -0.00001 -0.00001 2.12523 R12 2.11982 0.00000 0.00000 -0.00001 -0.00001 2.11981 R13 2.88136 0.00005 0.00000 0.00146 0.00136 2.88273 R14 2.11920 0.00000 0.00000 -0.00001 -0.00001 2.11920 R15 2.12028 0.00000 0.00000 0.00003 0.00003 2.12031 R16 2.88878 -0.00048 0.00000 0.00173 0.00161 2.89038 R17 2.11932 0.00000 0.00000 0.00001 0.00001 2.11933 R18 2.11979 0.00000 0.00000 -0.00003 -0.00003 2.11977 R19 2.87270 -0.00007 0.00000 0.00093 0.00080 2.87350 R20 2.12548 0.00000 0.00000 0.00002 0.00002 2.12550 R21 2.11998 0.00000 0.00000 0.00001 0.00001 2.11999 R22 2.87616 -0.00055 0.00000 0.00111 0.00102 2.87718 R23 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11950 R24 2.12092 0.00000 0.00000 -0.00001 -0.00001 2.12091 R25 2.87497 -0.00006 0.00000 0.00085 0.00076 2.87573 R26 2.12056 0.00000 0.00000 -0.00001 -0.00001 2.12055 R27 2.12132 0.00000 0.00000 0.00001 0.00001 2.12133 R28 2.87243 0.00013 0.00000 0.00040 0.00050 2.87293 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12425 0.00000 0.00000 0.00003 0.00003 2.12427 R31 2.81233 -0.00001 0.00000 -0.00052 -0.00038 2.81195 R32 2.82899 -0.02105 0.00000 -0.00199 -0.00197 2.82703 R33 2.80559 -0.02215 0.00000 -0.02629 -0.02621 2.77938 R34 2.60806 0.00666 0.00000 -0.00685 -0.00672 2.60134 R35 2.02894 0.00012 0.00000 0.00005 0.00005 2.02899 R36 2.76144 0.00048 0.00000 -0.00391 -0.00398 2.75746 R37 2.03358 0.00003 0.00000 -0.00044 -0.00044 2.03314 R38 2.67331 -0.00657 0.00000 -0.00555 -0.00546 2.66785 R39 2.02882 0.00065 0.00000 0.00054 0.00054 2.02936 R40 2.81252 -0.02104 0.00000 -0.02643 -0.02645 2.78607 R41 2.03066 0.00160 0.00000 0.00158 0.00158 2.03224 A1 1.89086 0.00020 0.00000 0.00297 0.00296 1.89382 A2 1.88482 -0.00045 0.00000 -0.00072 -0.00085 1.88397 A3 1.92589 0.00021 0.00000 0.00258 0.00252 1.92841 A4 1.96774 -0.00031 0.00000 0.00895 0.00895 1.97669 A5 1.97187 -0.00099 0.00000 0.00594 0.00584 1.97771 A6 1.82062 0.00138 0.00000 -0.02043 -0.02027 1.80035 A7 1.89388 -0.00063 0.00000 -0.00200 -0.00200 1.89188 A8 1.92192 -0.00013 0.00000 0.00747 0.00755 1.92947 A9 1.91770 0.00129 0.00000 -0.01229 -0.01246 1.90524 A10 1.88013 0.00020 0.00000 0.00149 0.00145 1.88159 A11 1.90982 0.00018 0.00000 0.00089 0.00095 1.91076 A12 1.93944 -0.00093 0.00000 0.00458 0.00459 1.94403 A13 1.88883 0.00000 0.00000 -0.00565 -0.00576 1.88307 A14 1.91630 -0.00071 0.00000 0.00264 0.00264 1.91893 A15 1.98384 0.00120 0.00000 0.00584 0.00597 1.98981 A16 1.87130 0.00018 0.00000 -0.00009 -0.00006 1.87125 A17 1.88606 -0.00059 0.00000 -0.00630 -0.00634 1.87972 A18 1.91380 -0.00013 0.00000 0.00296 0.00289 1.91669 A19 1.90942 0.00002 0.00000 0.00176 0.00182 1.91124 A20 1.90018 0.00042 0.00000 0.00068 0.00082 1.90100 A21 1.97087 -0.00073 0.00000 -0.00401 -0.00433 1.96653 A22 1.85941 -0.00011 0.00000 -0.00038 -0.00043 1.85898 A23 1.91276 0.00056 0.00000 -0.00015 -0.00013 1.91263 A24 1.90784 -0.00013 0.00000 0.00231 0.00248 1.91033 A25 1.88696 -0.00036 0.00000 -0.00210 -0.00197 1.88499 A26 1.92557 0.00032 0.00000 -0.00076 -0.00087 1.92470 A27 1.99177 0.00007 0.00000 0.00611 0.00607 1.99785 A28 1.85889 0.00001 0.00000 -0.00098 -0.00099 1.85789 A29 1.87983 0.00018 0.00000 -0.00338 -0.00332 1.87651 A30 1.91532 -0.00023 0.00000 0.00053 0.00049 1.91581 A31 1.90050 0.00024 0.00000 -0.00140 -0.00127 1.89923 A32 1.90830 -0.00023 0.00000 0.00074 0.00102 1.90932 A33 1.97221 -0.00001 0.00000 0.00318 0.00250 1.97471 A34 1.85484 0.00000 0.00000 -0.00188 -0.00199 1.85285 A35 1.90211 -0.00035 0.00000 -0.00042 -0.00010 1.90201 A36 1.92205 0.00035 0.00000 -0.00054 -0.00046 1.92159 A37 1.88647 0.00043 0.00000 -0.00164 -0.00185 1.88462 A38 1.92838 -0.00020 0.00000 0.00181 0.00187 1.93026 A39 1.97856 -0.00038 0.00000 -0.00035 -0.00010 1.97845 A40 1.86549 -0.00006 0.00000 0.00039 0.00043 1.86592 A41 1.88517 -0.00012 0.00000 0.00006 0.00006 1.88523 A42 1.91559 0.00035 0.00000 -0.00030 -0.00045 1.91514 A43 1.95358 0.00010 0.00000 0.00380 0.00377 1.95735 A44 1.87085 -0.00038 0.00000 -0.00421 -0.00400 1.86685 A45 1.93205 0.00048 0.00000 0.00015 -0.00019 1.93186 A46 1.87217 0.00007 0.00000 -0.00052 -0.00056 1.87161 A47 1.95468 -0.00049 0.00000 0.00372 0.00396 1.95864 A48 1.87576 0.00021 0.00000 -0.00369 -0.00375 1.87201 A49 1.88456 -0.00011 0.00000 -0.00436 -0.00438 1.88018 A50 1.97466 -0.00084 0.00000 0.00731 0.00748 1.98214 A51 1.89778 0.00166 0.00000 -0.00580 -0.00614 1.89164 A52 1.88322 0.00026 0.00000 -0.00004 -0.00007 1.88315 A53 1.86582 -0.00070 0.00000 -0.00466 -0.00449 1.86134 A54 1.95341 -0.00030 0.00000 0.00656 0.00655 1.95996 A55 1.93745 -0.00064 0.00000 0.00360 0.00366 1.94111 A56 1.92124 -0.00031 0.00000 0.00181 0.00159 1.92283 A57 1.80608 0.00174 0.00000 -0.01273 -0.01249 1.79360 A58 1.89691 0.00025 0.00000 0.00187 0.00190 1.89881 A59 1.97060 -0.00083 0.00000 0.00560 0.00559 1.97619 A60 1.93051 -0.00019 0.00000 -0.00062 -0.00077 1.92974 A61 2.09056 0.00045 0.00000 0.00117 0.00079 2.09134 A62 2.11815 -0.00161 0.00000 -0.00722 -0.00799 2.11016 A63 2.07444 0.00117 0.00000 0.00652 0.00617 2.08060 A64 2.02222 -0.00154 0.00000 -0.00107 -0.00101 2.02121 A65 2.09251 0.00078 0.00000 -0.00200 -0.00204 2.09047 A66 2.16830 0.00077 0.00000 0.00320 0.00315 2.17145 A67 1.44816 0.01533 0.00000 0.00639 0.00651 1.45467 A68 2.07986 -0.00088 0.00000 0.00972 0.00946 2.08932 A69 2.10611 -0.00123 0.00000 0.00873 0.00859 2.11470 A70 1.98528 0.00524 0.00000 0.00001 0.00013 1.98541 A71 2.15240 -0.00238 0.00000 -0.00031 -0.00038 2.15202 A72 2.14501 -0.00275 0.00000 0.00008 0.00001 2.14503 A73 2.09866 -0.00025 0.00000 0.01169 0.01170 2.11036 A74 2.07943 0.00173 0.00000 -0.00681 -0.00688 2.07255 A75 2.10449 -0.00158 0.00000 -0.00435 -0.00442 2.10008 A76 2.15990 0.00050 0.00000 0.00505 0.00490 2.16480 A77 2.09966 0.00134 0.00000 0.00314 0.00257 2.10223 A78 2.00579 -0.00167 0.00000 0.00021 -0.00007 2.00572 D1 2.85455 -0.00017 0.00000 -0.00410 -0.00413 2.85043 D2 0.80064 0.00003 0.00000 -0.00898 -0.00902 0.79162 D3 -1.34119 0.00043 0.00000 -0.01149 -0.01143 -1.35261 D4 0.76611 0.00007 0.00000 -0.01279 -0.01279 0.75332 D5 -1.28780 0.00027 0.00000 -0.01767 -0.01768 -1.30549 D6 2.85356 0.00067 0.00000 -0.02018 -0.02009 2.83347 D7 -1.37969 0.00055 0.00000 -0.01165 -0.01156 -1.39125 D8 2.84958 0.00075 0.00000 -0.01653 -0.01645 2.83313 D9 0.70775 0.00115 0.00000 -0.01904 -0.01886 0.68889 D10 0.39877 -0.00009 0.00000 -0.01166 -0.01165 0.38712 D11 -2.95504 0.00073 0.00000 0.03776 0.03784 -2.91720 D12 2.51844 -0.00037 0.00000 -0.00185 -0.00186 2.51658 D13 -0.83537 0.00045 0.00000 0.04757 0.04763 -0.78774 D14 -1.62163 -0.00040 0.00000 -0.00109 -0.00107 -1.62271 D15 1.30774 0.00042 0.00000 0.04833 0.04841 1.35616 D16 0.54437 0.00025 0.00000 0.03169 0.03166 0.57604 D17 2.58160 0.00007 0.00000 0.02982 0.02976 2.61136 D18 -1.55081 0.00023 0.00000 0.03989 0.03992 -1.51090 D19 2.62207 0.00036 0.00000 0.02236 0.02235 2.64442 D20 -1.62390 0.00019 0.00000 0.02049 0.02045 -1.60344 D21 0.52688 0.00035 0.00000 0.03056 0.03061 0.55749 D22 -1.58707 0.00016 0.00000 0.02758 0.02760 -1.55947 D23 0.45015 -0.00002 0.00000 0.02571 0.02570 0.47585 D24 2.60093 0.00014 0.00000 0.03577 0.03586 2.63678 D25 0.79246 0.00040 0.00000 -0.02413 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-2.67077 D44 -0.65556 0.00038 0.00000 0.00211 0.00198 -0.65357 D45 1.49174 0.00066 0.00000 0.00416 0.00388 1.49562 D46 -0.58024 0.00008 0.00000 0.00354 0.00348 -0.57676 D47 1.43948 0.00009 0.00000 0.00092 0.00096 1.44044 D48 -2.69641 0.00037 0.00000 0.00297 0.00286 -2.69355 D49 1.43663 0.00008 0.00000 0.00079 0.00074 1.43737 D50 -2.82683 0.00008 0.00000 -0.00183 -0.00178 -2.82861 D51 -0.67954 0.00037 0.00000 0.00022 0.00012 -0.67942 D52 -0.51239 0.00015 0.00000 -0.00431 -0.00435 -0.51674 D53 1.52317 0.00022 0.00000 -0.00380 -0.00388 1.51929 D54 -2.60151 0.00024 0.00000 -0.00305 -0.00310 -2.60462 D55 -2.62765 0.00011 0.00000 -0.00433 -0.00431 -2.63197 D56 -0.59210 0.00018 0.00000 -0.00381 -0.00384 -0.59593 D57 1.56641 0.00020 0.00000 -0.00307 -0.00307 1.56335 D58 1.62726 0.00011 0.00000 -0.00151 -0.00160 1.62566 D59 -2.62037 0.00018 0.00000 -0.00099 -0.00112 -2.62149 D60 -0.46186 0.00020 0.00000 -0.00025 -0.00035 -0.46222 D61 -1.29667 0.00038 0.00000 -0.00774 -0.00793 -1.30460 D62 0.75159 0.00029 0.00000 -0.00884 -0.00897 0.74262 D63 2.79239 0.00058 0.00000 -0.01561 -0.01587 2.77652 D64 2.89664 0.00016 0.00000 -0.00551 -0.00559 2.89106 D65 -1.33827 0.00007 0.00000 -0.00660 -0.00663 -1.34491 D66 0.70252 0.00036 0.00000 -0.01338 -0.01353 0.68899 D67 0.86882 0.00011 0.00000 -0.00585 -0.00589 0.86292 D68 2.91709 0.00002 0.00000 -0.00694 -0.00694 2.91015 D69 -1.32531 0.00031 0.00000 -0.01372 -0.01383 -1.33914 D70 0.79974 0.00034 0.00000 0.03761 0.03749 0.83724 D71 2.88272 0.00008 0.00000 0.03911 0.03903 2.92175 D72 -1.21870 0.00035 0.00000 0.04845 0.04822 -1.17048 D73 -1.39376 0.00021 0.00000 0.02968 0.02965 -1.36411 D74 0.68921 -0.00005 0.00000 0.03118 0.03119 0.72040 D75 2.87098 0.00022 0.00000 0.04053 0.04038 2.91136 D76 2.83751 0.00027 0.00000 0.03050 0.03043 2.86794 D77 -1.36270 0.00001 0.00000 0.03200 0.03197 -1.33073 D78 0.81907 0.00028 0.00000 0.04135 0.04116 0.86023 D79 2.71408 0.00038 0.00000 -0.05011 -0.05008 2.66400 D80 -1.46806 0.00007 0.00000 -0.04424 -0.04425 -1.51231 D81 0.59547 0.00065 0.00000 -0.05104 -0.05115 0.54432 D82 0.68357 0.00003 0.00000 -0.03960 -0.03957 0.64400 D83 2.78461 -0.00028 0.00000 -0.03373 -0.03374 2.75088 D84 -1.43505 0.00031 0.00000 -0.04052 -0.04063 -1.47568 D85 -1.37492 0.00031 0.00000 -0.04034 -0.04035 -1.41527 D86 0.72613 0.00000 0.00000 -0.03447 -0.03452 0.69161 D87 2.78966 0.00059 0.00000 -0.04126 -0.04142 2.74824 D88 1.40029 0.00059 0.00000 0.01713 0.01726 1.41755 D89 -1.73194 -0.00123 0.00000 -0.04269 -0.04239 -1.77433 D90 -0.69585 0.00070 0.00000 0.01786 0.01780 -0.67805 D91 2.45511 -0.00112 0.00000 -0.04196 -0.04185 2.41326 D92 -2.82582 0.00110 0.00000 0.01193 0.01193 -2.81390 D93 0.32514 -0.00072 0.00000 -0.04790 -0.04772 0.27741 D94 2.41161 0.00402 0.00000 -0.05060 -0.05081 2.36081 D95 -0.71180 0.00271 0.00000 -0.05788 -0.05801 -0.76981 D96 -0.73911 0.00579 0.00000 0.00765 0.00775 -0.73136 D97 2.42066 0.00447 0.00000 0.00038 0.00055 2.42121 D98 -1.88706 -0.00674 0.00000 0.04430 0.04425 -1.84282 D99 0.23036 0.00053 0.00000 0.06004 0.06008 0.29044 D100 1.26381 -0.00854 0.00000 -0.01496 -0.01501 1.24880 D101 -2.90195 -0.00127 0.00000 0.00078 0.00082 -2.90113 D102 -0.12207 0.00217 0.00000 -0.00584 -0.00578 -0.12785 D103 3.05243 -0.00128 0.00000 0.00121 0.00126 3.05368 D104 3.00046 0.00355 0.00000 0.00172 0.00174 3.00220 D105 -0.10823 0.00010 0.00000 0.00877 0.00878 -0.09945 D106 -1.26558 0.00846 0.00000 0.01070 0.01054 -1.25503 D107 1.83885 0.00536 0.00000 0.02661 0.02651 1.86537 D108 2.92574 0.00034 0.00000 -0.00642 -0.00655 2.91920 D109 -0.25301 -0.00276 0.00000 0.00950 0.00942 -0.24359 D110 3.07771 -0.00319 0.00000 0.05323 0.05323 3.13094 D111 0.13801 -0.00429 0.00000 0.00593 0.00595 0.14396 D112 -0.09663 0.00025 0.00000 0.04621 0.04622 -0.05041 D113 -3.03633 -0.00085 0.00000 -0.00110 -0.00106 -3.03738 D114 -2.22055 -0.01095 0.00000 -0.05888 -0.05886 -2.27941 D115 0.72672 -0.00999 0.00000 -0.01309 -0.01312 0.71360 D116 0.95875 -0.00787 0.00000 -0.07498 -0.07504 0.88371 D117 -2.37717 -0.00691 0.00000 -0.02919 -0.02930 -2.40647 Item Value Threshold Converged? Maximum Force 0.022150 0.000450 NO RMS Force 0.003243 0.000300 NO Maximum Displacement 0.179931 0.001800 NO RMS Displacement 0.042056 0.001200 NO Predicted change in Energy=-1.823948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469926 1.600936 1.946933 2 1 0 -0.710107 0.549531 1.630686 3 1 0 -1.238720 1.932277 2.698081 4 6 0 -0.436398 2.469415 0.699063 5 1 0 -0.505037 3.544419 1.013777 6 1 0 -1.318109 2.247487 0.040722 7 6 0 0.880960 2.237638 -0.037709 8 1 0 1.179623 1.167001 0.118389 9 1 0 0.733763 2.383869 -1.140005 10 6 0 2.027296 3.114371 0.451200 11 1 0 2.029923 3.136553 1.575602 12 1 0 1.849121 4.168647 0.111943 13 6 0 3.386557 2.640922 -0.054096 14 1 0 3.494718 2.972327 -1.119966 15 1 0 3.428697 1.519741 -0.064140 16 6 0 4.580351 3.196504 0.724126 17 1 0 5.472727 3.225568 0.045465 18 1 0 4.373681 4.260279 1.013873 19 6 0 4.923699 2.376227 1.957601 20 1 0 3.975223 1.904919 2.336230 21 1 0 5.621238 1.538452 1.692798 22 6 0 5.520993 3.204944 3.086578 23 1 0 6.584663 3.495287 2.880959 24 1 0 4.923494 4.153002 3.148354 25 6 0 5.367778 2.487059 4.419602 26 1 0 5.707586 1.427037 4.277836 27 1 0 5.980108 2.938104 5.245281 28 6 0 3.888416 2.427684 4.764926 29 1 0 3.657611 1.539722 5.415493 30 1 0 3.578815 3.363185 5.305873 31 6 0 3.240953 2.358986 3.426914 32 6 0 3.155322 1.049788 2.708110 33 6 0 2.625121 3.550642 2.823664 34 6 0 1.939498 0.761715 2.130410 35 1 0 4.010230 0.400885 2.678447 36 6 0 1.379856 2.881650 3.185573 37 1 0 2.864629 4.526800 3.207450 38 6 0 0.922504 1.685568 2.454920 39 1 0 1.767094 -0.105277 1.520617 40 1 0 0.807528 3.265452 4.011197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123899 0.000000 3 H 1.124746 1.825034 0.000000 4 C 1.520710 2.151462 2.219979 0.000000 5 H 2.156186 3.064634 2.444212 1.122225 0.000000 6 H 2.184280 2.404309 2.677165 1.122532 1.813823 7 C 2.483764 2.857401 3.474311 1.527085 2.175842 8 H 2.500576 2.497876 3.617849 2.155223 3.048264 9 H 3.404561 3.623021 4.338839 2.181460 2.742312 10 C 3.280826 3.932297 4.136747 2.558748 2.629475 11 H 2.957237 3.768750 3.659817 2.701136 2.628312 12 H 3.916415 4.685534 4.606975 2.907868 2.597118 13 C 4.467454 4.898475 5.428613 3.900212 4.135355 14 H 5.196631 5.578223 6.169652 4.360672 4.569265 15 H 4.387513 4.576400 5.439194 4.052570 4.553623 16 C 5.435659 5.984752 6.273463 5.069226 5.105498 17 H 6.447491 6.921093 7.331609 5.993056 6.064071 18 H 5.603859 6.324160 6.305172 5.142292 4.930958 19 C 5.449071 5.931564 6.222604 5.506654 5.632641 20 H 4.472506 4.928203 5.226556 4.739344 4.950714 21 H 6.096783 6.408412 6.944401 6.208797 6.481991 22 C 6.305771 6.928019 6.889436 6.460011 6.381597 23 H 7.363980 7.965822 7.980085 7.423502 7.331618 24 H 6.086496 6.857534 6.565610 6.128779 5.864788 25 C 6.401413 6.962237 6.849615 6.894286 6.870779 26 H 6.604922 6.997442 7.141572 7.186286 7.330352 27 H 7.366822 7.970543 7.720841 7.877774 7.767261 28 C 5.255449 5.873443 5.550207 5.936077 5.883931 29 H 5.391773 5.863634 5.613598 6.314266 6.381344 30 H 5.548000 6.310190 5.661865 6.176039 5.927291 31 C 4.066400 4.702280 4.558590 4.579987 4.610957 32 C 3.745073 4.043839 4.481795 4.353397 4.742591 33 C 3.761559 4.642586 4.190959 3.880191 3.615746 34 C 2.557983 2.704654 3.434171 3.257281 3.868599 35 H 4.695427 4.837508 5.467817 5.288599 5.748092 36 C 2.568297 3.496340 2.827701 3.106678 2.951064 37 H 4.611816 5.575266 4.881442 4.628350 4.139073 38 C 1.484612 2.152988 2.188808 2.354584 2.751380 39 H 2.845551 2.564646 3.817455 3.487028 4.328942 40 H 2.943415 3.917433 2.772862 3.626467 3.284080 6 7 8 9 10 6 H 0.000000 7 C 2.200489 0.000000 8 H 2.722525 1.122421 0.000000 9 H 2.371264 1.121654 1.806410 0.000000 10 C 3.480189 1.523739 2.149782 2.176877 0.000000 11 H 3.788880 2.175072 2.593379 3.101787 1.124624 12 H 3.705034 2.165301 3.075411 2.448843 1.121757 13 C 4.722040 2.537897 2.659465 2.877949 1.525474 14 H 5.003588 2.922803 3.186282 2.823040 2.154545 15 H 4.803413 2.647081 2.283874 3.027685 2.184570 16 C 6.013277 3.896833 4.006339 4.351045 2.568915 17 H 6.860913 4.697579 4.761698 4.956973 3.471021 18 H 6.115131 4.170851 4.535666 4.626998 2.671185 19 C 6.530785 4.510455 4.343159 5.210641 3.347126 20 H 5.779799 3.914173 3.643998 4.777098 2.968255 21 H 7.168446 5.094482 4.727017 5.711998 4.116006 22 C 7.547667 5.676862 5.640111 6.438613 4.377139 23 H 8.489862 6.529359 6.501321 7.185850 5.178651 24 H 7.228137 5.491967 5.666874 6.250896 4.091620 25 C 7.995815 6.329405 6.146839 7.238368 5.224994 26 H 8.245402 6.525130 6.153947 7.416701 5.570886 27 H 8.990459 7.375768 7.243375 8.282704 6.216028 28 C 7.032672 5.669763 5.524237 6.694921 4.748004 29 H 7.358456 6.159082 5.859919 7.227450 5.457257 30 H 7.276432 6.090907 6.122853 7.113559 5.102643 31 C 5.680121 4.193794 4.076304 5.209931 3.301280 32 C 5.344251 3.758089 3.259414 4.738324 3.260152 33 C 4.999204 3.599102 3.884549 4.544147 2.485219 34 C 4.145638 2.828355 2.188583 3.844580 2.891790 35 H 6.225651 4.532493 3.892707 5.408146 4.031832 36 C 4.191809 3.324635 3.519621 4.401800 2.819598 37 H 5.720029 4.439174 4.865161 5.294630 3.208270 38 C 3.341324 2.553372 2.407155 3.666979 2.697580 39 H 4.152596 2.950061 1.982436 3.787153 3.402571 40 H 4.617278 4.177971 4.438007 5.226616 3.766197 11 12 13 14 15 11 H 0.000000 12 H 1.800057 0.000000 13 C 2.177618 2.173758 0.000000 14 H 3.072243 2.378397 1.121430 0.000000 15 H 2.694328 3.089138 1.122017 1.796979 0.000000 16 C 2.689477 2.963013 1.529524 2.151633 2.181559 17 H 3.768573 3.744909 2.168832 2.309737 2.664567 18 H 2.659229 2.682402 2.176531 2.642851 3.092839 19 C 3.016282 4.009021 2.545544 3.445103 2.656320 20 H 2.424803 3.819978 2.569414 3.649045 2.491752 21 H 3.932582 4.862705 3.043169 3.806537 2.809700 22 C 3.804641 4.822844 3.838981 4.674924 4.140608 23 H 4.751663 5.526864 4.424067 5.082189 4.747264 24 H 3.446661 4.321088 3.860602 4.653380 4.414589 25 C 4.432996 5.810733 4.895190 5.867764 4.979928 26 H 4.873368 6.305461 5.062246 6.034979 4.904558 27 H 5.395358 6.703018 5.907472 6.833352 6.058994 28 C 3.758761 5.370282 4.849774 5.923140 4.935137 29 H 4.465870 6.189469 5.585921 6.692616 5.484449 30 H 4.045411 5.533309 5.411829 6.438264 5.679600 31 C 2.344901 4.025060 3.495443 4.595074 3.595420 32 C 2.627486 4.263042 3.196085 4.297151 2.825059 33 C 1.443396 2.887480 3.112697 4.079567 3.620733 34 C 2.440459 3.961006 3.224510 4.227346 2.758327 35 H 3.552712 5.045133 3.587969 4.615843 3.018576 36 C 1.754870 3.365081 3.818410 4.797762 4.075927 37 H 2.300533 3.277452 3.803502 4.641112 4.479272 38 C 2.026064 3.537491 3.644094 4.588228 3.557269 39 H 3.252931 4.500835 3.555839 4.407834 2.813016 40 H 2.728184 4.135802 4.854693 5.799633 5.150379 16 17 18 19 20 16 C 0.000000 17 H 1.121499 0.000000 18 H 1.121732 1.793416 0.000000 19 C 1.520593 2.163116 2.177795 0.000000 20 H 2.152499 3.038788 2.730406 1.124766 0.000000 21 H 2.184241 2.362651 3.070126 1.121850 1.804900 22 C 2.542845 3.041566 2.593485 1.522538 2.154644 23 H 2.959471 3.057642 2.993270 2.205377 3.104058 24 H 2.628596 3.284769 2.206765 2.138883 2.571506 25 C 3.844464 4.437283 3.966299 2.504185 2.572652 26 H 4.126806 4.604654 4.523275 2.626582 2.645616 27 H 4.739930 5.232414 4.715249 3.498650 3.680980 28 C 4.171082 5.041822 4.202891 2.992580 2.485837 29 H 5.060168 5.913875 5.223834 3.776207 3.117067 30 H 4.692895 5.592649 4.456215 3.740819 3.332035 31 C 3.130573 4.143185 3.274257 2.234013 1.391015 32 C 3.251967 4.146573 3.829111 2.334494 1.241685 33 C 2.890744 3.991607 2.614650 2.722641 2.183752 34 C 3.857452 4.785528 4.405888 3.397347 2.343812 35 H 3.458307 4.129203 4.218746 2.292601 1.542872 36 C 4.049818 5.170121 3.947137 3.784467 2.900228 37 H 3.298528 4.300410 2.675828 3.229064 2.977702 38 C 4.319539 5.374161 4.540526 4.090709 3.062891 39 H 4.410279 5.196376 5.109712 4.038932 3.095472 40 H 5.004376 6.123128 4.763515 4.685172 3.832866 21 22 23 24 25 21 H 0.000000 22 C 2.174825 0.000000 23 H 2.483770 1.121594 0.000000 24 H 3.072680 1.122335 1.806536 0.000000 25 C 2.898199 1.521771 2.205619 2.142155 0.000000 26 H 2.588878 2.148223 2.645409 3.053099 1.122147 27 H 3.835094 2.223058 2.503189 2.643769 1.122558 28 C 3.637496 2.467041 3.458158 2.580971 1.520291 29 H 4.208834 3.415991 4.337710 3.683966 2.194063 30 H 4.533812 2.953364 3.864295 2.662115 2.180243 31 C 3.057154 2.455617 3.573464 2.475284 2.350578 32 C 2.711161 3.222473 4.215533 3.598636 3.144823 33 C 3.782127 2.928260 3.960343 2.398078 3.346699 34 C 3.788144 4.439677 5.441810 4.630471 4.468816 35 H 2.204746 3.211186 4.030389 3.890147 3.037545 36 C 4.692748 4.154917 5.249701 3.764982 4.193096 37 H 4.338581 2.969543 3.874180 2.093356 3.449001 38 C 4.762413 4.884015 5.959584 4.751526 4.925731 39 H 4.193557 5.244192 6.166325 5.544847 5.299929 40 H 5.615096 4.803679 5.891141 4.298071 4.644197 26 27 28 29 30 26 H 0.000000 27 H 1.814812 0.000000 28 C 2.132587 2.206002 0.000000 29 H 2.347201 2.716328 1.124715 0.000000 30 H 3.055682 2.439380 1.124117 1.828454 0.000000 31 C 2.770717 3.338384 1.488020 2.190717 2.157093 32 C 3.020001 4.240565 2.581960 2.796829 3.504215 33 C 4.015707 4.182746 2.573994 3.439100 2.665714 34 C 4.387776 5.546676 3.676195 3.788004 4.420245 35 H 2.547950 4.111756 2.911382 2.985416 3.983052 36 C 4.694485 5.040626 2.998886 3.458538 3.092405 37 H 4.340122 4.047582 2.807163 3.798277 2.503486 38 C 5.127072 5.910527 3.831906 4.033247 4.242443 39 H 5.047546 6.394121 4.630490 4.631429 5.444330 40 H 5.240365 5.327823 3.280523 3.615683 3.060354 31 32 33 34 35 31 C 0.000000 32 C 1.495999 0.000000 33 C 1.470783 2.559050 0.000000 34 C 2.434334 1.376572 2.954453 0.000000 35 H 2.232969 1.073696 3.443920 2.172205 0.000000 36 C 1.948103 2.595375 1.459183 2.433247 3.651061 37 H 2.211154 3.524692 1.075891 4.023897 4.314559 38 C 2.602590 2.335337 2.552133 1.411767 3.351780 39 H 3.446567 2.161363 3.974907 1.073893 2.574574 40 H 2.661695 3.481284 2.189797 3.329777 4.498807 36 37 38 39 40 36 C 0.000000 37 H 2.216202 0.000000 38 C 1.474327 3.522890 0.000000 39 H 3.441477 5.050359 2.189378 0.000000 40 H 1.075415 2.543358 2.220643 4.299485 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0101761 0.4798387 0.3876541 Leave Link 202 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 587.828451194 ECS= 6.716971875 EG= 0.771817691 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 595.317240759 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.7570922678 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 Leave Link 301 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:24:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.386949494279747 DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.386949494279747 IErMin= 1 ErrMin= 4.73D-03 ErrMax= 4.73D-03 EMaxC= 1.00D-01 BMatC= 2.04D-03 BMatP= 2.04D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.52D-04 MaxDP=8.29D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.380066272669978 Delta-E= -0.006883221610 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.380066272669978 IErMin= 2 ErrMin= 1.86D-03 ErrMax= 1.86D-03 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.04D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: -0.468D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.459D+00 0.146D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.41D-04 MaxDP=7.55D-03 DE=-6.88D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.378519026028926 Delta-E= -0.001547246641 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.378519026028926 IErMin= 3 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.174D+00-0.684D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D+00-0.682D+00 0.151D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=6.52D-03 DE=-1.55D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.378319833779415 Delta-E= -0.000199192250 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.378319833779415 IErMin= 4 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.549D-02 0.131D-01-0.297D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.548D-02 0.130D-01-0.297D+00 0.128D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=3.77D-03 DE=-1.99D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.378256106396179 Delta-E= -0.000063727383 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.378256106396179 IErMin= 5 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 4.29D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.287D-01 0.106D+00-0.111D+00-0.112D+01 0.215D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.286D-01 0.106D+00-0.110D+00-0.112D+01 0.215D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=5.37D-03 DE=-6.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.378195914332991 Delta-E= -0.000060192063 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.378195914332991 IErMin= 6 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 2.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.189D-01-0.755D-01 0.195D+00-0.304D+00-0.151D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D-01-0.754D-01 0.195D+00-0.304D+00-0.150D+00 0.132D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.36D-03 DE=-6.02D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.378175489171781 Delta-E= -0.000020425161 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.378175489171781 IErMin= 7 ErrMin= 7.29D-05 ErrMax= 7.29D-05 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01-0.542D-01 0.123D+00 0.363D-01-0.436D+00-0.351D+00 Coeff-Com: 0.167D+01 Coeff: 0.134D-01-0.542D-01 0.123D+00 0.363D-01-0.436D+00-0.351D+00 Coeff: 0.167D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=2.67D-03 DE=-2.04D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.378161282056794 Delta-E= -0.000014207115 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.378161282056794 IErMin= 8 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-02-0.158D-01 0.401D-01-0.174D-01 0.187D-01-0.393D+00 Coeff-Com: 0.248D+00 0.111D+01 Coeff: 0.407D-02-0.158D-01 0.401D-01-0.174D-01 0.187D-01-0.393D+00 Coeff: 0.248D+00 0.111D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=8.80D-04 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.378157902662679 Delta-E= -0.000003379394 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.378157902662679 IErMin= 9 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.434D-02 0.636D-02 0.951D-02 0.120D-01 0.643D-01 Coeff-Com: -0.373D+00-0.120D+00 0.140D+01 Coeff: 0.126D-02-0.434D-02 0.636D-02 0.951D-02 0.120D-01 0.643D-01 Coeff: -0.373D+00-0.120D+00 0.140D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=7.36D-04 DE=-3.38D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.378156625525435 Delta-E= -0.000001277137 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.378156625525435 IErMin=10 ErrMin= 9.13D-06 ErrMax= 9.13D-06 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 5.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-04-0.198D-03 0.245D-04-0.302D-02 0.158D-01-0.229D-01 Coeff-Com: 0.234D-01-0.196D+00 0.110D+00 0.107D+01 Coeff: 0.890D-04-0.198D-03 0.245D-04-0.302D-02 0.158D-01-0.229D-01 Coeff: 0.234D-01-0.196D+00 0.110D+00 0.107D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.89D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.378156456793704 Delta-E= -0.000000168732 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.378156456793704 IErMin=11 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.120D-02-0.221D-02-0.369D-02 0.990D-02 0.490D-02 Coeff-Com: -0.337D-02 0.467D-01-0.181D+00-0.227D+00 0.135D+01 Coeff: -0.322D-03 0.120D-02-0.221D-02-0.369D-02 0.990D-02 0.490D-02 Coeff: -0.337D-02 0.467D-01-0.181D+00-0.227D+00 0.135D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=9.26D-05 DE=-1.69D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.378156417834362 Delta-E= -0.000000038959 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.378156417834362 IErMin=12 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-04-0.283D-03 0.413D-03 0.131D-03-0.641D-03-0.139D-02 Coeff-Com: 0.598D-02-0.180D-01 0.350D-01 0.549D-01-0.584D+00 0.151D+01 Coeff: 0.884D-04-0.283D-03 0.413D-03 0.131D-03-0.641D-03-0.139D-02 Coeff: 0.598D-02-0.180D-01 0.350D-01 0.549D-01-0.584D+00 0.151D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.06D-05 DE=-3.90D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.378156410513384 Delta-E= -0.000000007321 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.378156410513384 IErMin=13 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-06 0.414D-05-0.385D-05 0.122D-03-0.258D-03-0.395D-03 Coeff-Com: 0.126D-03 0.216D-02-0.372D-02-0.467D-02 0.732D-01-0.582D+00 Coeff-Com: 0.152D+01 Coeff: 0.432D-06 0.414D-05-0.385D-05 0.122D-03-0.258D-03-0.395D-03 Coeff: 0.126D-03 0.216D-02-0.372D-02-0.467D-02 0.732D-01-0.582D+00 Coeff: 0.152D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.69D-05 DE=-7.32D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.378156408803989 Delta-E= -0.000000001709 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.378156408803989 IErMin=14 ErrMin= 5.79D-07 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.101D-03 0.220D-03 0.968D-07-0.411D-03 0.391D-03 Coeff-Com: -0.750D-04-0.151D-02 0.437D-02 0.249D-02-0.235D-01 0.162D+00 Coeff-Com: -0.793D+00 0.165D+01 Coeff: 0.269D-04-0.101D-03 0.220D-03 0.968D-07-0.411D-03 0.391D-03 Coeff: -0.750D-04-0.151D-02 0.437D-02 0.249D-02-0.235D-01 0.162D+00 Coeff: -0.793D+00 0.165D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=8.74D-06 DE=-1.71D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.378156408372547 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.378156408372547 IErMin=15 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 6.86D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-05-0.223D-04 0.474D-04-0.469D-04 0.166D-04-0.175D-04 Coeff-Com: -0.131D-03 0.139D-04 0.455D-03-0.105D-02 0.465D-02-0.100D-01 Coeff-Com: 0.794D-01-0.604D+00 0.153D+01 Coeff: 0.482D-05-0.223D-04 0.474D-04-0.469D-04 0.166D-04-0.175D-04 Coeff: -0.131D-03 0.139D-04 0.455D-03-0.105D-02 0.465D-02-0.100D-01 Coeff: 0.794D-01-0.604D+00 0.153D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=4.39D-06 DE=-4.31D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.378156408267273 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.378156408267273 IErMin=16 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 6.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-05-0.303D-04 0.613D-04-0.637D-04 0.307D-04-0.193D-05 Coeff-Com: 0.113D-03-0.921D-04 0.107D-03-0.272D-03-0.580D-03 0.106D-01 Coeff-Com: -0.125D-01 0.238D-01-0.492D+00 0.147D+01 Coeff: 0.896D-05-0.303D-04 0.613D-04-0.637D-04 0.307D-04-0.193D-05 Coeff: 0.113D-03-0.921D-04 0.107D-03-0.272D-03-0.580D-03 0.106D-01 Coeff: -0.125D-01 0.238D-01-0.492D+00 0.147D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=2.21D-06 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.378156408238738 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.378156408238738 IErMin=17 ErrMin= 7.52D-08 ErrMax= 7.52D-08 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-05-0.121D-04 0.306D-04-0.574D-04 0.489D-04 0.199D-04 Coeff-Com: -0.760D-04-0.523D-04 0.281D-03-0.298D-03-0.519D-03 0.389D-02 Coeff-Com: -0.617D-02 0.315D-01-0.872D-01-0.326D+00 0.138D+01 Coeff: 0.310D-05-0.121D-04 0.306D-04-0.574D-04 0.489D-04 0.199D-04 Coeff: -0.760D-04-0.523D-04 0.281D-03-0.298D-03-0.519D-03 0.389D-02 Coeff: -0.617D-02 0.315D-01-0.872D-01-0.326D+00 0.138D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=1.07D-06 DE=-2.85D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.378156408233053 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.378156408233053 IErMin=18 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 4.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-06-0.811D-06 0.344D-05-0.193D-04 0.263D-04-0.278D-05 Coeff-Com: 0.238D-05 0.124D-04-0.103D-03 0.570D-04-0.218D-03 0.549D-03 Coeff-Com: -0.280D-03 0.838D-02 0.956D-02-0.513D-01-0.379D+00 0.141D+01 Coeff: 0.345D-06-0.811D-06 0.344D-05-0.193D-04 0.263D-04-0.278D-05 Coeff: 0.238D-05 0.124D-04-0.103D-03 0.570D-04-0.218D-03 0.549D-03 Coeff: -0.280D-03 0.838D-02 0.956D-02-0.513D-01-0.379D+00 0.141D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=4.42D-07 DE=-5.68D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.378156408231462 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.378156408231462 IErMin=19 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 1.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-06-0.339D-05 0.805D-05-0.887D-05 0.544D-05-0.753D-05 Coeff-Com: -0.228D-06-0.837D-05 0.697D-04-0.884D-05-0.197D-03-0.984D-04 Coeff-Com: 0.130D-03 0.547D-03 0.379D-02 0.132D-02 0.171D-01-0.440D+00 Coeff-Com: 0.142D+01 Coeff: 0.839D-06-0.339D-05 0.805D-05-0.887D-05 0.544D-05-0.753D-05 Coeff: -0.228D-06-0.837D-05 0.697D-04-0.884D-05-0.197D-03-0.984D-04 Coeff: 0.130D-03 0.547D-03 0.379D-02 0.132D-02 0.171D-01-0.440D+00 Coeff: 0.142D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.83D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.378156408232485 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.72D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.378156408231462 IErMin=20 ErrMin= 4.72D-09 ErrMax= 4.72D-09 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.90D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.91D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.92D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.92D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.92D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.372D-06 0.809D-06 0.651D-05-0.306D-04-0.865D-05 0.136D-03 Coeff-Com: -0.112D-03-0.336D-03 0.468D-03-0.109D-02 0.148D-02 0.135D-02 Coeff-Com: 0.648D-01-0.527D+00 0.146D+01 Coeff: 0.372D-06 0.809D-06 0.651D-05-0.306D-04-0.865D-05 0.136D-03 Coeff: -0.112D-03-0.336D-03 0.468D-03-0.109D-02 0.148D-02 0.135D-02 Coeff: 0.648D-01-0.527D+00 0.146D+01 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=6.08D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=4.22D-09 MaxDP=6.08D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.378156408232 A.U. after 21 cycles Convg = 0.4224D-08 -V/T = 1.0026 KE=-1.445274841379D+02 PE=-1.161114341959D+03 EE= 6.232628902374D+02 Leave Link 502 at Tue Nov 17 14:24:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:24:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:24:53 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.7829841401 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:24:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.845D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:24:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:24:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.887662807183 Leave Link 401 at Tue Nov 17 14:24:55 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:24:56 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000335 CU -0.000518 UV -0.000416 TOTAL -230.548693 ITN= 1 MaxIt= 64 E= -230.5474229134 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5490069235 DE=-1.58D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5492300808 DE=-2.23D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5492748403 DE=-4.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5492823177 DE=-7.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5492829232 DE=-6.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5492830694 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5492827493 DE= 3.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5492826474 DE= 1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5492825544 DE= 9.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5492825489 DE= 5.50D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5688994902 ( 9) 0.8659149 ( 22)-0.2561615 ( 20) 0.2185747 ( 64)-0.1518776 ( 23)-0.1152223 ( 6) 0.1075187 ( 2)-0.0961538 ( 38) 0.0880145 ( 152)-0.0854673 ( 78) 0.0838724 ( 7)-0.0804691 ( 131) 0.0708742 ( 1) 0.0706626 ( 21)-0.0688894 ( 53) 0.0666706 ( 68)-0.0639749 ( 106)-0.0453592 ( 48) 0.0449275 ( 96) 0.0427118 ( 19) 0.0402867 ( 26)-0.0379198 ( 109) 0.0377782 ( 45)-0.0362516 ( 108) 0.0347013 ( 128)-0.0305161 ( 81) 0.0294500 ( 166)-0.0282980 ( 77)-0.0281175 ( 105) 0.0271616 ( 43) 0.0258867 ( 168) 0.0256463 ( 154)-0.0253146 ( 46)-0.0232412 ( 66)-0.0226671 ( 56) 0.0201895 ( 169) 0.0200818 ( 36)-0.0190514 ( 116)-0.0188401 ( 75)-0.0176904 ( 100) 0.0175099 ( 86)-0.0167560 ( 14)-0.0167287 ( 156) 0.0163964 ( 149)-0.0159897 ( 134)-0.0156756 ( 142) 0.0148581 ( 114)-0.0147492 ( 4)-0.0145377 ( 72) 0.0143878 ( 138)-0.0141502 ( ( 2) EIGENVALUE -230.5492825617 ( 1) 0.8319041 ( 14)-0.2572590 ( 5) 0.2472787 ( 13)-0.1941883 ( 4)-0.1717258 ( 11)-0.1516617 ( 47) 0.1105882 ( 52) 0.0778411 ( 17)-0.0738445 ( 101)-0.0707983 ( 30)-0.0705357 ( 9)-0.0690198 ( 69)-0.0655619 ( 28)-0.0620104 ( 37)-0.0607382 ( 41)-0.0574631 ( 73) 0.0502717 ( 67) 0.0493050 ( 58)-0.0457391 ( 32) 0.0430391 ( 49) 0.0420313 ( 88) 0.0410833 ( 125) 0.0400850 ( 57)-0.0380081 ( 80)-0.0360669 ( 59)-0.0349023 ( 65)-0.0317325 ( 24)-0.0311789 ( 91)-0.0281432 ( 55)-0.0269562 ( 160) 0.0268882 ( 29)-0.0263452 ( 3)-0.0256570 ( 12)-0.0253336 ( 162) 0.0252098 ( 112)-0.0245675 ( 63)-0.0242301 ( 137) 0.0235232 ( 158) 0.0232630 ( 71) 0.0225630 ( 123) 0.0223753 ( 20)-0.0223132 ( 35) 0.0218337 ( 115) 0.0216303 ( 144)-0.0215155 ( 139)-0.0214936 ( 64) 0.0212767 ( 146) 0.0211741 ( 143) 0.0179094 ( 25)-0.0175256 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193377D+01 2 0.318344D-02 0.180219D+01 3 -0.204899D-04 -0.220971D-01 0.170893D+01 4 -0.125681D-01 0.388541D+00 0.301961D-01 0.180669D+00 5 0.469878D-01 0.157271D+00 0.439494D+00 0.328511D-01 0.298149D+00 6 -0.113308D-02 0.154659D-01 -0.609691D-01 -0.238087D-02 0.344505D-01 6 6 0.762873D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191608D+01 2 -0.318941D-02 0.969557D+00 3 0.196215D-04 0.220986D-01 0.182419D+01 4 0.125774D-01 -0.388538D+00 -0.301820D-01 0.155144D+00 5 -0.469879D-01 -0.157309D+00 -0.439476D+00 -0.328364D-01 0.104251D+01 6 0.113150D-02 -0.154688D-01 0.609612D-01 0.238607D-02 -0.344485D-01 6 6 0.925239D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192493D+01 2 -0.298887D-05 0.138587D+01 3 -0.434190D-06 0.734430D-06 0.176656D+01 4 0.469013D-05 0.172190D-05 0.706877D-05 0.167906D+00 5 -0.500306D-07 -0.190717D-04 0.866382D-05 0.733779D-05 0.670329D+00 6 -0.789768D-06 -0.147961D-05 -0.395514D-05 0.259906D-05 0.958483D-06 6 6 0.844056D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:29:51 2009, MaxMem= 104857600 cpu: 294.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:29:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:29:52 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0196169 Derivative Coupling 0.0024710950 0.0053349581 -0.0077059791 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0031973120 0.0022399874 -0.0014769939 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0111804147 -0.0519246276 -0.0117900112 0.0307936649 0.0256461242 0.0262639655 -0.0483791758 0.0164462194 -0.0118648930 -0.0454000445 0.0109617462 -0.0044598242 -0.0027592314 -0.0043849714 0.0055102111 0.0446344773 0.0414380737 0.0272619576 -0.0025107858 0.0007888640 -0.0008523862 0.0160022246 -0.0438321599 -0.0236731560 -0.0008017659 0.0003937485 -0.0003119679 -0.0020335609 -0.0031079627 0.0030990772 Unscaled Gradient Difference 0.0024937561 0.0015653549 -0.0100609248 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0248232984 -0.0072327749 0.0109395211 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0900361389 0.0459313966 0.0539903095 -0.0114057643 -0.0276581672 -0.0292584691 0.0394696422 0.0555310556 -0.0850296485 0.0097575498 -0.0213137602 0.0128632556 0.0034345070 0.0041311232 -0.0136448195 0.0667200546 -0.0262061163 0.0646604712 0.0008390045 -0.0011161410 -0.0033634706 -0.0135327467 -0.0059643896 -0.0166027923 0.0003431950 0.0002288602 -0.0001386165 0.0167402391 -0.0178964413 0.0156451839 Gradient of iOther State 0.0003798973 0.0032755619 -0.0035428052 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011402989 -0.0004852663 0.0013626162 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0224653638 -0.0017510230 0.0066059575 -0.0075193366 -0.0119346910 -0.0081090094 -0.0137838797 0.0065689719 -0.0014499051 0.0113635965 -0.0009216376 0.0003682864 -0.0000157088 0.0003282783 0.0016998507 -0.0083182106 0.0094291942 -0.0032926688 0.0015325086 0.0001424310 0.0003437529 -0.0072920900 -0.0048291265 0.0047810147 0.0000899625 0.0001950398 0.0005497594 0.0022381959 -0.0000177327 0.0006831507 Gradient of iVec State. 0.0028736534 0.0048409169 -0.0136037300 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0259635974 -0.0077180412 0.0123021373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0675707751 0.0441803736 0.0605962670 -0.0189251009 -0.0395928582 -0.0373674785 0.0256857626 0.0621000275 -0.0864795536 0.0211211463 -0.0222353978 0.0132315421 0.0034187982 0.0044594015 -0.0119449688 0.0584018440 -0.0167769222 0.0613678024 0.0023715131 -0.0009737100 -0.0030197178 -0.0208248367 -0.0107935161 -0.0118217776 0.0004331575 0.0004239000 0.0004111429 0.0189784350 -0.0179141740 0.0163283346 The angle between DerCp and UGrDif has cos=-0.091 and it is: 1.661 rad or : 95.19 degrees. The length**2 of DerCp is:0.0176 and GrDif is:0.0393 But the length of DerCp is:0.1327 and GrDif is:0.1981 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1327) and UGrDif(L=0.1981) is 95.19 degs Angle of Force (L=0.1924) and UGrDif(L=0.1981) is 11.21 degs Angle of Force (L=0.1924) and DerCp (L=0.1327) is 95.94 degs Projected Gradient of iVec State. 0.0005549136 0.0034669121 -0.0042001505 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024215507 -0.0007902800 0.0018651030 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0183087043 -0.0006259706 0.0089889771 -0.0074132142 -0.0127332113 -0.0089723838 -0.0128980683 0.0096353549 -0.0058583602 0.0108624023 -0.0017265426 0.0009004903 0.0000926112 0.0004356088 0.0011520963 -0.0040982679 0.0090416980 0.0004525373 0.0015194126 0.0001049071 0.0001611204 -0.0076084085 -0.0060644277 0.0034602803 0.0000894571 0.0002146975 0.0005362705 0.0030120086 -0.0009587462 0.0015140193 Projected Ivec Gradient: RMS= 0.00340 MAX= 0.01831 Leave Link 1003 at Tue Nov 17 14:31:12 2009, MaxMem= 104857600 cpu: 80.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.086479554 RMS 0.017561873 Leave Link 716 at Tue Nov 17 14:31:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:31:13 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.168252511 ECS= 2.173841205 EG= 0.230830246 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.572923961 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.8573457962 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 Leave Link 301 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.233515274106821 DIIS: error= 3.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.233515274106821 IErMin= 1 ErrMin= 3.64D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 4.83D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.53D-03 MaxDP=7.15D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.231561133515072 Delta-E= -0.001954140592 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.231561133515072 IErMin= 2 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 4.83D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D+00 0.160D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=5.95D-03 DE=-1.95D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.230991802907667 Delta-E= -0.000569330607 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.230991802907667 IErMin= 3 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 8.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.273D+00-0.854D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.272D+00-0.852D+00 0.158D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=2.52D-03 DE=-5.69D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.230922618730432 Delta-E= -0.000069184177 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.230922618730432 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 5.32D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.270D+00 0.861D+00-0.176D+01 0.217D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.270D+00 0.859D+00-0.176D+01 0.217D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=2.88D-03 DE=-6.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.230878314036545 Delta-E= -0.000044304694 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.230878314036545 IErMin= 5 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 9.71D-07 BMatP= 1.52D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.289D+00-0.926D+00 0.199D+01-0.333D+01 0.298D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.288D+00-0.925D+00 0.198D+01-0.332D+01 0.297D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=7.40D-04 MaxDP=4.20D-03 DE=-4.43D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.230827715294993 Delta-E= -0.000050598742 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.230827715294993 IErMin= 6 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 9.71D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.628D-01 0.188D+00-0.394D+00 0.950D+00-0.225D+01 0.257D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.627D-01 0.188D+00-0.394D+00 0.949D+00-0.225D+01 0.257D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=9.60D-04 MaxDP=5.24D-03 DE=-5.06D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.230788789111600 Delta-E= -0.000038926183 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.230788789111600 IErMin= 7 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.130D+00-0.246D+00 0.308D+00 0.374D-01-0.728D+00 Coeff-Com: 0.154D+01 Coeff: -0.431D-01 0.130D+00-0.246D+00 0.308D+00 0.374D-01-0.728D+00 Coeff: 0.154D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=2.10D-03 DE=-3.89D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.230781379940410 Delta-E= -0.000007409171 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.230781379940410 IErMin= 8 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-01-0.128D+00 0.250D+00-0.290D+00 0.508D-01 0.610D-01 Coeff-Com: -0.539D+00 0.155D+01 Coeff: 0.413D-01-0.128D+00 0.250D+00-0.290D+00 0.508D-01 0.610D-01 Coeff: -0.539D+00 0.155D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=1.70D-03 DE=-7.41D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.230779132932881 Delta-E= -0.000002247008 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.230779132932881 IErMin= 9 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 4.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.338D-01-0.668D-01 0.897D-01-0.127D-01-0.240D-01 Coeff-Com: -0.874D-01-0.649D-01 0.114D+01 Coeff: -0.111D-01 0.338D-01-0.668D-01 0.897D-01-0.127D-01-0.240D-01 Coeff: -0.874D-01-0.649D-01 0.114D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=1.93D-04 DE=-2.25D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.230779037670999 Delta-E= -0.000000095262 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.230779037670999 IErMin=10 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.945D-02 0.211D-01-0.375D-01 0.316D-01-0.141D-01 Coeff-Com: 0.876D-01-0.195D+00-0.236D+00 0.135D+01 Coeff: 0.293D-02-0.945D-02 0.211D-01-0.375D-01 0.316D-01-0.141D-01 Coeff: 0.876D-01-0.195D+00-0.236D+00 0.135D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.29D-04 DE=-9.53D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.230779019529877 Delta-E= -0.000000018141 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.230779019529877 IErMin=11 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-03 0.310D-02-0.771D-02 0.138D-01-0.709D-02-0.124D-02 Coeff-Com: -0.341D-01 0.851D-01 0.731D-01-0.680D+00 0.156D+01 Coeff: -0.909D-03 0.310D-02-0.771D-02 0.138D-01-0.709D-02-0.124D-02 Coeff: -0.341D-01 0.851D-01 0.731D-01-0.680D+00 0.156D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.79D-05 DE=-1.81D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.230779017930956 Delta-E= -0.000000001599 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.230779017930956 IErMin=12 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03-0.127D-02 0.324D-02-0.584D-02 0.545D-02-0.297D-02 Coeff-Com: 0.137D-01-0.342D-01-0.487D-02 0.190D+00-0.745D+00 0.158D+01 Coeff: 0.362D-03-0.127D-02 0.324D-02-0.584D-02 0.545D-02-0.297D-02 Coeff: 0.137D-01-0.342D-01-0.487D-02 0.190D+00-0.745D+00 0.158D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=9.70D-06 DE=-1.60D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.230779017683219 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.230779017683219 IErMin=13 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-04 0.305D-03-0.103D-02 0.222D-02-0.287D-02 0.208D-02 Coeff-Com: -0.781D-02 0.201D-01-0.198D-02-0.884D-01 0.418D+00-0.119D+01 Coeff-Com: 0.185D+01 Coeff: -0.700D-04 0.305D-03-0.103D-02 0.222D-02-0.287D-02 0.208D-02 Coeff: -0.781D-02 0.201D-01-0.198D-02-0.884D-01 0.418D+00-0.119D+01 Coeff: 0.185D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=4.33D-06 DE=-2.48D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.230779017651656 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.230779017651656 IErMin=14 ErrMin= 6.35D-08 ErrMax= 6.35D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-04-0.317D-03 0.866D-03-0.159D-02 0.161D-02-0.905D-03 Coeff-Com: 0.428D-02-0.109D-01-0.185D-02 0.564D-01-0.227D+00 0.619D+00 Coeff-Com: -0.114D+01 0.170D+01 Coeff: 0.872D-04-0.317D-03 0.866D-03-0.159D-02 0.161D-02-0.905D-03 Coeff: 0.428D-02-0.109D-01-0.185D-02 0.564D-01-0.227D+00 0.619D+00 Coeff: -0.114D+01 0.170D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.03D-06 DE=-3.16D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.230779017649184 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.230779017649184 IErMin=15 ErrMin= 2.30D-08 ErrMax= 2.30D-08 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-04 0.841D-04-0.236D-03 0.445D-03-0.396D-03 0.150D-03 Coeff-Com: -0.127D-02 0.321D-02 0.164D-02-0.203D-01 0.671D-01-0.165D+00 Coeff-Com: 0.300D+00-0.596D+00 0.141D+01 Coeff: -0.231D-04 0.841D-04-0.236D-03 0.445D-03-0.396D-03 0.150D-03 Coeff: -0.127D-02 0.321D-02 0.164D-02-0.203D-01 0.671D-01-0.165D+00 Coeff: 0.300D+00-0.596D+00 0.141D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=3.96D-07 DE=-2.47D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.230779017648928 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.22D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.230779017648928 IErMin=16 ErrMin= 5.22D-09 ErrMax= 5.22D-09 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.57D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.386D-07 0.325D-05-0.143D-04-0.200D-04 0.514D-04 0.769D-04 Coeff-Com: -0.189D-03-0.652D-03 0.317D-02-0.495D-02 0.462D-02-0.914D-03 Coeff-Com: 0.260D-01-0.427D+00 0.140D+01 Coeff: 0.386D-07 0.325D-05-0.143D-04-0.200D-04 0.514D-04 0.769D-04 Coeff: -0.189D-03-0.652D-03 0.317D-02-0.495D-02 0.462D-02-0.914D-03 Coeff: 0.260D-01-0.427D+00 0.140D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=6.19D-08 DE=-2.56D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.230779017648956 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.230779017648928 IErMin=16 ErrMin= 1.03D-09 ErrMax= 1.03D-09 EMaxC= 1.00D-01 BMatC= 1.04D-16 BMatP= 1.42D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.49D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.107D-05 0.338D-05 0.133D-04-0.254D-04-0.216D-04 0.523D-04 Coeff-Com: 0.247D-03-0.116D-02 0.165D-02-0.154D-02 0.206D-06-0.701D-02 Coeff-Com: 0.170D+00-0.750D+00 0.159D+01 Coeff: -0.107D-05 0.338D-05 0.133D-04-0.254D-04-0.216D-04 0.523D-04 Coeff: 0.247D-03-0.116D-02 0.165D-02-0.154D-02 0.206D-06-0.701D-02 Coeff: 0.170D+00-0.750D+00 0.159D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.06D-09 MaxDP=1.70D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=2.06D-09 MaxDP=1.70D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.230779017649 A.U. after 18 cycles Convg = 0.2058D-08 -V/T = 1.0047 KE=-4.942973038385D+01 PE=-1.694521239335D+02 EE= 9.925528753879D+01 Leave Link 502 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.230779017649 ONIOM: gridpoint 2 method: high system: model energy: -230.549282561740 ONIOM: gridpoint 3 method: low system: real energy: 0.378156408232 ONIOM: extrapolated energy = -230.401905171156 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1322) and UGrDif(L=0.2008) is 94.93 degs Angle of Force (L=0.1944) and UGrDif(L=0.2008) is 10.89 degs Angle of Force (L=0.1944) and DerCp (L=0.1322) is 95.86 degs Conical Intersection: SCoef= 0.19533910 EDif= -0.01961693 (' Scaled Projected Gradient of iVec State. ') 0.0007668701 0.0027519199 -0.0045059073 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0053141631 -0.0015987756 0.0029095921 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0014536336 0.0075916139 0.0207095911 -0.0095199903 -0.0180755220 -0.0146279259 -0.0053304292 0.0206850597 -0.0227143303 0.0125739629 -0.0058853244 0.0034206622 0.0007580296 0.0012309149 -0.0015174872 0.0092963365 0.0040614937 0.0133574753 0.0016732165 -0.0001118532 -0.0005074665 -0.0099133628 -0.0064019352 -0.0016514284 0.0001534437 0.0002617894 0.0005073978 0.0063097199 -0.0045093811 0.0046198271 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766870 -0.002751920 0.004505907 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.005314163 0.001598776 -0.002909592 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.001453634 -0.007591614 -0.020709591 32 6 0.009519990 0.018075522 0.014627926 33 6 0.005330429 -0.020685060 0.022714330 34 6 -0.012573963 0.005885324 -0.003420662 35 1 -0.000758030 -0.001230915 0.001517487 36 6 -0.009296337 -0.004061494 -0.013357475 37 1 -0.001673216 0.000111853 0.000507466 38 6 0.009913363 0.006401935 0.001651428 39 1 -0.000153444 -0.000261789 -0.000507398 40 1 -0.006309720 0.004509381 -0.004619827 ------------------------------------------------------------------- Cartesian Forces: Max 0.022714330 RMS 0.004896416 Leave Link 716 at Tue Nov 17 14:31:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020002993 RMS 0.002766386 Search for a local minimum. Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.00407 0.00526 0.00533 0.00546 0.00744 Eigenvalues --- 0.00845 0.01017 0.01041 0.01260 0.01730 Eigenvalues --- 0.01814 0.02046 0.02162 0.02200 0.02420 Eigenvalues --- 0.02571 0.02906 0.03376 0.03618 0.03641 Eigenvalues --- 0.03670 0.03939 0.03987 0.04137 0.04589 Eigenvalues --- 0.04742 0.04928 0.04954 0.04977 0.05012 Eigenvalues --- 0.05107 0.05257 0.05602 0.06005 0.06580 Eigenvalues --- 0.06812 0.07389 0.07572 0.07661 0.07814 Eigenvalues --- 0.07996 0.08160 0.08266 0.08396 0.08435 Eigenvalues --- 0.08513 0.08537 0.08615 0.08716 0.09074 Eigenvalues --- 0.11819 0.11885 0.12004 0.12221 0.12324 Eigenvalues --- 0.12346 0.12457 0.13436 0.13698 0.15527 Eigenvalues --- 0.15994 0.16044 0.16675 0.17820 0.20020 Eigenvalues --- 0.20663 0.21827 0.21857 0.21919 0.21930 Eigenvalues --- 0.23104 0.23946 0.24157 0.29362 0.29926 Eigenvalues --- 0.30067 0.30343 0.30408 0.30574 0.30623 Eigenvalues --- 0.30674 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33998 0.34729 0.35270 Eigenvalues --- 0.36482 0.36491 0.36520 0.36578 0.39693 Eigenvalues --- 0.43117 0.51151 0.63452 1.675601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.49 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.04035221 RMS(Int)= 0.00044414 Iteration 2 RMS(Cart)= 0.00095321 RMS(Int)= 0.00012540 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00012540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12386 0.00000 0.00000 -0.00001 -0.00001 2.12385 R2 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R3 2.87373 -0.00007 0.00000 -0.00073 -0.00063 2.87310 R4 2.80551 -0.00051 0.00000 -0.00031 -0.00017 2.80534 R5 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R6 2.12128 0.00000 0.00000 0.00001 0.00001 2.12128 R7 2.88577 0.00007 0.00000 0.00105 0.00099 2.88676 R8 2.12107 0.00000 0.00000 0.00001 0.00001 2.12107 R9 2.11962 0.00000 0.00000 0.00001 0.00001 2.11963 R10 2.87945 -0.00033 0.00000 0.00114 0.00104 2.88048 R11 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 R12 2.11981 0.00000 0.00000 -0.00001 -0.00001 2.11981 R13 2.88273 0.00010 0.00000 0.00129 0.00121 2.88393 R14 2.11920 0.00000 0.00000 -0.00001 -0.00001 2.11919 R15 2.12031 0.00000 0.00000 0.00003 0.00003 2.12033 R16 2.89038 -0.00028 0.00000 0.00157 0.00144 2.89183 R17 2.11933 0.00000 0.00000 0.00001 0.00001 2.11933 R18 2.11977 0.00000 0.00000 -0.00003 -0.00003 2.11974 R19 2.87350 0.00004 0.00000 0.00092 0.00080 2.87430 R20 2.12550 0.00000 0.00000 0.00001 0.00001 2.12551 R21 2.11999 0.00000 0.00000 0.00001 0.00001 2.12000 R22 2.87718 -0.00036 0.00000 0.00102 0.00092 2.87810 R23 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11950 R24 2.12091 0.00000 0.00000 -0.00001 -0.00001 2.12090 R25 2.87573 0.00003 0.00000 0.00082 0.00074 2.87647 R26 2.12055 0.00000 0.00000 -0.00001 -0.00001 2.12054 R27 2.12133 0.00000 0.00000 0.00001 0.00001 2.12133 R28 2.87293 0.00005 0.00000 0.00045 0.00054 2.87348 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12427 0.00000 0.00000 0.00003 0.00003 2.12430 R31 2.81195 -0.00002 0.00000 -0.00051 -0.00037 2.81158 R32 2.82703 -0.02000 0.00000 -0.00744 -0.00750 2.81953 R33 2.77938 -0.01216 0.00000 -0.02540 -0.02538 2.75399 R34 2.60134 0.01167 0.00000 -0.00266 -0.00255 2.59879 R35 2.02899 0.00010 0.00000 0.00015 0.00015 2.02914 R36 2.75746 0.00020 0.00000 -0.00721 -0.00725 2.75021 R37 2.03314 -0.00009 0.00000 -0.00059 -0.00059 2.03255 R38 2.66785 -0.00527 0.00000 -0.00805 -0.00790 2.65995 R39 2.02936 0.00052 0.00000 0.00055 0.00055 2.02992 R40 2.78607 -0.01293 0.00000 -0.02323 -0.02315 2.76292 R41 2.03224 0.00142 0.00000 0.00162 0.00162 2.03386 A1 1.89382 0.00016 0.00000 0.00284 0.00284 1.89666 A2 1.88397 -0.00022 0.00000 -0.00007 -0.00020 1.88376 A3 1.92841 0.00018 0.00000 0.00269 0.00264 1.93105 A4 1.97669 -0.00039 0.00000 0.00802 0.00803 1.98472 A5 1.97771 -0.00082 0.00000 0.00551 0.00542 1.98313 A6 1.80035 0.00115 0.00000 -0.01986 -0.01969 1.78066 A7 1.89188 -0.00068 0.00000 -0.00224 -0.00224 1.88965 A8 1.92947 -0.00020 0.00000 0.00790 0.00797 1.93744 A9 1.90524 0.00148 0.00000 -0.01285 -0.01300 1.89224 A10 1.88159 0.00024 0.00000 0.00148 0.00145 1.88304 A11 1.91076 0.00005 0.00000 0.00097 0.00100 1.91177 A12 1.94403 -0.00090 0.00000 0.00477 0.00478 1.94881 A13 1.88307 0.00008 0.00000 -0.00639 -0.00647 1.87660 A14 1.91893 -0.00076 0.00000 0.00333 0.00333 1.92227 A15 1.98981 0.00116 0.00000 0.00600 0.00606 1.99587 A16 1.87125 0.00017 0.00000 -0.00021 -0.00018 1.87106 A17 1.87972 -0.00057 0.00000 -0.00691 -0.00692 1.87280 A18 1.91669 -0.00011 0.00000 0.00338 0.00331 1.92000 A19 1.91124 0.00006 0.00000 0.00172 0.00175 1.91299 A20 1.90100 0.00039 0.00000 0.00108 0.00118 1.90218 A21 1.96653 -0.00074 0.00000 -0.00486 -0.00509 1.96144 A22 1.85898 -0.00011 0.00000 -0.00018 -0.00021 1.85876 A23 1.91263 0.00062 0.00000 -0.00046 -0.00046 1.91217 A24 1.91033 -0.00018 0.00000 0.00297 0.00311 1.91344 A25 1.88499 -0.00056 0.00000 -0.00180 -0.00166 1.88333 A26 1.92470 0.00022 0.00000 -0.00093 -0.00100 1.92370 A27 1.99785 0.00055 0.00000 0.00575 0.00563 2.00348 A28 1.85789 0.00008 0.00000 -0.00091 -0.00093 1.85696 A29 1.87651 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1.96176 A48 1.87201 0.00026 0.00000 -0.00346 -0.00352 1.86848 A49 1.88018 -0.00025 0.00000 -0.00420 -0.00419 1.87599 A50 1.98214 -0.00080 0.00000 0.00674 0.00687 1.98900 A51 1.89164 0.00183 0.00000 -0.00467 -0.00498 1.88666 A52 1.88315 0.00029 0.00000 -0.00039 -0.00042 1.88273 A53 1.86134 -0.00068 0.00000 -0.00431 -0.00418 1.85716 A54 1.95996 -0.00042 0.00000 0.00580 0.00581 1.96576 A55 1.94111 -0.00064 0.00000 0.00371 0.00377 1.94488 A56 1.92283 -0.00024 0.00000 0.00088 0.00071 1.92353 A57 1.79360 0.00161 0.00000 -0.01048 -0.01031 1.78328 A58 1.89881 0.00023 0.00000 0.00130 0.00132 1.90012 A59 1.97619 -0.00068 0.00000 0.00541 0.00539 1.98158 A60 1.92974 -0.00026 0.00000 -0.00131 -0.00140 1.92834 A61 2.09134 0.00052 0.00000 0.00046 0.00037 2.09171 A62 2.11016 -0.00032 0.00000 -0.00883 -0.00910 2.10106 A63 2.08060 -0.00025 0.00000 0.00681 0.00661 2.08721 A64 2.02121 -0.00072 0.00000 -0.00164 -0.00162 2.01959 A65 2.09047 0.00073 0.00000 0.00038 0.00037 2.09084 A66 2.17145 0.00000 0.00000 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D99 0.29044 -0.00006 0.00000 0.03786 0.03789 0.32833 D100 1.24880 -0.00743 0.00000 -0.01114 -0.01123 1.23757 D101 -2.90113 -0.00121 0.00000 0.00182 0.00185 -2.89928 D102 -0.12785 0.00282 0.00000 0.00065 0.00069 -0.12715 D103 3.05368 -0.00082 0.00000 0.00540 0.00543 3.05911 D104 3.00220 0.00413 0.00000 0.00159 0.00159 3.00379 D105 -0.09945 0.00049 0.00000 0.00633 0.00632 -0.09313 D106 -1.25503 0.00837 0.00000 0.01214 0.01200 -1.24303 D107 1.86537 0.00522 0.00000 0.03058 0.03053 1.89590 D108 2.91920 0.00062 0.00000 -0.00423 -0.00434 2.91485 D109 -0.24359 -0.00253 0.00000 0.01422 0.01418 -0.22941 D110 3.13094 -0.00319 0.00000 0.06593 0.06597 -3.08628 D111 0.14396 -0.00391 0.00000 0.00094 0.00094 0.14491 D112 -0.05041 0.00044 0.00000 0.06116 0.06119 0.01078 D113 -3.03738 -0.00028 0.00000 -0.00383 -0.00383 -3.04122 D114 -2.27941 -0.00985 0.00000 -0.07424 -0.07422 -2.35363 D115 0.71360 -0.00920 0.00000 -0.01162 -0.01162 0.70198 D116 0.88371 -0.00669 0.00000 -0.09302 -0.09304 0.79067 D117 -2.40647 -0.00604 0.00000 -0.03039 -0.03044 -2.43691 Item Value Threshold Converged? Maximum Force 0.020003 0.000450 NO RMS Force 0.002766 0.000300 NO Maximum Displacement 0.159945 0.001800 NO RMS Displacement 0.040431 0.001200 NO Predicted change in Energy=-1.489480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:31:19 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444722 1.596087 1.958841 2 1 0 -0.671322 0.538781 1.652427 3 1 0 -1.192763 1.913814 2.736360 4 6 0 -0.459261 2.459441 0.707460 5 1 0 -0.545506 3.533258 1.021897 6 1 0 -1.344821 2.217055 0.061614 7 6 0 0.857062 2.249826 -0.038823 8 1 0 1.155659 1.176488 0.097638 9 1 0 0.708351 2.415619 -1.138150 10 6 0 2.010103 3.108999 0.466910 11 1 0 2.003746 3.125137 1.591394 12 1 0 1.850515 4.167691 0.132196 13 6 0 3.365442 2.613150 -0.029282 14 1 0 3.478808 2.931739 -1.098508 15 1 0 3.392007 1.491434 -0.028512 16 6 0 4.569828 3.160771 0.739709 17 1 0 5.459317 3.170568 0.056713 18 1 0 4.380454 4.230911 1.017539 19 6 0 4.909105 2.351385 1.981996 20 1 0 3.955270 1.901086 2.372563 21 1 0 5.591948 1.499042 1.725490 22 6 0 5.526885 3.186882 3.095503 23 1 0 6.594811 3.456218 2.883480 24 1 0 4.945621 4.145907 3.140582 25 6 0 5.358650 2.499088 4.442949 26 1 0 5.709474 1.439543 4.326813 27 1 0 5.951562 2.969392 5.272053 28 6 0 3.872034 2.427603 4.754438 29 1 0 3.626094 1.525892 5.380069 30 1 0 3.545671 3.351897 5.304745 31 6 0 3.268093 2.390325 3.395217 32 6 0 3.198227 1.100285 2.648844 33 6 0 2.647743 3.582420 2.831351 34 6 0 1.987548 0.815191 2.062149 35 1 0 4.059906 0.460978 2.606526 36 6 0 1.406414 2.895366 3.155531 37 1 0 2.874676 4.553247 3.234911 38 6 0 0.965864 1.720937 2.404332 39 1 0 1.823618 -0.042078 1.435978 40 1 0 0.809366 3.267939 3.969832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123893 0.000000 3 H 1.124744 1.826890 0.000000 4 C 1.520377 2.151016 2.225347 0.000000 5 H 2.154218 3.062727 2.445593 1.122227 0.000000 6 H 2.189806 2.408505 2.696172 1.122535 1.814784 7 C 2.472384 2.850257 3.466458 1.527607 2.177044 8 H 2.490253 2.482318 3.608544 2.150771 3.050013 9 H 3.404786 3.635016 4.344867 2.184379 2.736252 10 C 3.246679 3.898912 4.103318 2.564673 2.649366 11 H 2.909984 3.721418 3.604985 2.700165 2.643780 12 H 3.901012 4.673303 4.595995 2.929866 2.633437 13 C 4.416380 4.840106 5.377275 3.898047 4.152962 14 H 5.150286 5.524263 6.129108 4.358093 4.588359 15 H 4.322155 4.499306 5.370572 4.038683 4.558115 16 C 5.392609 5.931066 6.224867 5.077858 5.136635 17 H 6.399591 6.859836 7.280804 5.996560 6.092702 18 H 5.577695 6.289305 6.275670 5.163051 4.975120 19 C 5.406892 5.876676 6.163873 5.518648 5.663161 20 H 4.429912 4.876456 5.160887 4.751043 4.974461 21 H 6.041959 6.336876 6.872132 6.210949 6.503954 22 C 6.283528 6.892945 6.848603 6.485820 6.426021 23 H 7.339624 7.926136 7.940212 7.449064 7.379400 24 H 6.078971 6.839299 6.544111 6.162548 5.917486 25 C 6.376937 6.927509 6.795293 6.914010 6.901606 26 H 6.595902 6.976982 7.098968 7.224486 7.377729 27 H 7.333198 7.929197 7.654108 7.886330 7.784193 28 C 5.209718 5.816546 5.476202 5.927829 5.888038 29 H 5.318014 5.773863 5.510088 6.276537 6.358100 30 H 5.495560 6.247886 5.578301 6.162061 5.925657 31 C 4.059432 4.688766 4.534357 4.595866 4.634920 32 C 3.740722 4.035040 4.466574 4.358152 4.752036 33 C 3.777583 4.655083 4.188407 3.927527 3.670610 34 C 2.556640 2.704416 3.431604 3.244320 3.858286 35 H 4.690378 4.827099 5.451433 5.293692 5.758452 36 C 2.558690 3.482787 2.809781 3.108669 2.961298 37 H 4.625101 5.585186 4.874344 4.678373 4.199459 38 C 1.484522 2.154817 2.192513 2.335754 2.734936 39 H 2.846461 2.570792 3.822965 3.464083 4.308972 40 H 2.900330 3.874418 2.713601 3.592514 3.255211 6 7 8 9 10 6 H 0.000000 7 C 2.204416 0.000000 8 H 2.708594 1.122424 0.000000 9 H 2.386289 1.121660 1.806296 0.000000 10 C 3.495046 1.524286 2.145002 2.179805 0.000000 11 H 3.791799 2.176847 2.597651 3.103526 1.124617 12 H 3.744347 2.166657 3.071044 2.447054 1.121753 13 C 4.727762 2.534575 2.638797 2.885956 1.526113 14 H 5.012390 2.908864 3.147808 2.818401 2.153846 15 H 4.792931 2.645980 2.261937 3.047528 2.184404 16 C 6.027727 3.901355 4.000773 4.358052 2.574742 17 H 6.870626 4.694427 4.743364 4.956745 3.474065 18 H 6.143955 4.177906 4.535970 4.628890 2.679635 19 C 6.543509 4.529137 4.361140 5.233142 3.357630 20 H 5.790620 3.941484 3.679421 4.809608 2.978966 21 H 7.169575 5.108388 4.736518 5.734987 4.123785 22 C 7.573995 5.701695 5.668906 6.460413 4.391278 23 H 8.516819 6.551107 6.522458 7.204635 5.194220 24 H 7.264308 5.515438 5.695679 6.265453 4.103775 25 C 8.013250 6.357099 6.188387 7.265048 5.233894 26 H 8.280068 6.577328 6.220317 7.471932 5.601007 27 H 8.997327 7.394397 7.279406 8.299917 6.216429 28 C 7.020150 5.665423 5.534416 6.688170 4.723767 29 H 7.312570 6.128297 5.842021 7.196668 5.408955 30 H 7.259147 6.082508 6.128501 7.101965 5.081498 31 C 5.694024 4.198267 4.099976 5.206183 3.267111 32 C 5.346047 3.745137 3.269027 4.719206 3.194903 33 C 5.047399 3.635966 3.935480 4.569420 2.494252 34 C 4.131833 2.783929 2.163765 3.799951 2.794074 35 H 6.226674 4.522838 3.903988 5.392230 3.973873 36 C 4.195440 3.304907 3.516835 4.376430 2.763831 37 H 5.773367 4.482617 4.919350 5.327859 3.239625 38 C 3.327722 2.502113 2.377664 3.619127 2.602067 39 H 4.126932 2.891728 1.929306 3.729642 3.301993 40 H 4.584654 4.136200 4.414519 5.179589 3.706412 11 12 13 14 15 11 H 0.000000 12 H 1.799905 0.000000 13 C 2.177829 2.176620 0.000000 14 H 3.073887 2.386115 1.121425 0.000000 15 H 2.687071 3.092632 1.122031 1.796359 0.000000 16 C 2.703963 2.962705 1.530288 2.149843 2.182685 17 H 3.781307 3.744783 2.168506 2.305210 2.664681 18 H 2.683429 2.681123 2.177897 2.641679 3.094509 19 C 3.031893 4.009451 2.548854 3.445587 2.661437 20 H 2.432483 3.819258 2.573673 3.652067 2.500048 21 H 3.941747 4.864010 3.045947 3.806961 2.813596 22 C 3.831275 4.822745 3.842562 4.674339 4.146290 23 H 4.780898 5.530289 4.429873 5.083383 4.753738 24 H 3.478015 4.316311 3.859320 4.647110 4.416231 25 C 4.447324 5.802916 4.897626 5.867601 4.987687 26 H 4.904708 6.318953 5.084034 6.052820 4.933781 27 H 5.399700 6.683759 5.909237 6.833738 6.068910 28 C 3.739238 5.336624 4.814046 5.887763 4.897290 29 H 4.420821 6.137749 5.523691 6.630993 5.413754 30 H 4.027150 5.504029 5.387957 6.417371 5.650537 31 C 2.322133 3.976917 3.433122 4.531126 3.541932 32 C 2.577792 4.190325 3.080435 4.180382 2.712708 33 C 1.470148 2.874640 3.104481 4.069133 3.620078 34 C 2.357482 3.870756 3.083073 4.085754 2.607810 35 H 3.515115 4.974277 3.472983 4.491059 2.907121 36 C 1.690007 3.310074 3.749730 4.732123 4.006462 37 H 2.345031 3.290046 3.828810 4.666132 4.504693 38 C 1.926095 3.454246 3.532209 4.477814 3.443483 39 H 3.176138 4.407122 3.402124 4.243449 2.637467 40 H 2.665315 4.076886 4.791158 5.738207 5.080626 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121718 1.792054 0.000000 19 C 1.521016 2.163448 2.177675 0.000000 20 H 2.151906 3.039227 2.728545 1.124773 0.000000 21 H 2.185827 2.365673 3.071160 1.121855 1.805286 22 C 2.542912 3.039584 2.592727 1.523025 2.155433 23 H 2.963713 3.059665 2.997542 2.207925 3.105906 24 H 2.622194 3.274968 2.198625 2.136344 2.570967 25 C 3.843703 4.438478 3.960999 2.506032 2.571689 26 H 4.138687 4.614409 4.528722 2.640116 2.666336 27 H 4.742146 5.242379 4.707515 3.506155 3.678791 28 C 4.140349 5.013988 4.180289 2.961040 2.440794 29 H 5.009631 5.865474 5.188242 3.724844 3.048643 30 H 4.682411 5.588985 4.455296 3.728356 3.297017 31 C 3.056113 4.068888 3.206004 2.166018 1.325666 32 C 3.125970 4.014690 3.722853 2.221946 1.136101 33 C 2.871787 3.971547 2.590896 2.711201 2.178761 34 C 3.730786 4.650027 4.299344 3.301790 2.268800 35 H 3.321732 3.975144 4.103660 2.164443 1.462736 36 C 3.989213 5.109249 3.898667 3.733892 2.845751 37 H 3.322433 4.323553 2.699630 3.249138 2.990868 38 C 4.222872 5.272936 4.458990 4.015592 2.994997 39 H 4.276062 5.043984 4.997093 3.942973 3.032658 40 H 4.958453 6.078159 4.732443 4.647518 3.783685 21 22 23 24 25 21 H 0.000000 22 C 2.174850 0.000000 23 H 2.485400 1.121589 0.000000 24 H 3.070198 1.122331 1.805990 0.000000 25 C 2.905014 1.522162 2.208198 2.139805 0.000000 26 H 2.604655 2.145381 2.633251 3.052052 1.122141 27 H 3.856081 2.228233 2.521120 2.634250 1.122561 28 C 3.604837 2.463149 3.460064 2.590306 1.520579 29 H 4.149850 3.404576 4.332712 3.690655 2.197055 30 H 4.520109 2.972068 3.894953 2.697019 2.181024 31 C 2.997112 2.413809 3.530589 2.441518 2.340940 32 C 2.596438 3.158487 4.140321 3.545561 3.137338 33 C 3.772498 2.918165 3.949429 2.386081 3.334647 34 C 3.684114 4.384022 5.373684 4.583326 4.457359 35 H 2.049622 3.133955 3.933689 3.827323 3.035305 36 C 4.638258 4.131207 5.225709 3.753673 4.175483 37 H 4.357762 2.986737 3.894403 2.112732 3.442245 38 C 4.680889 4.840415 5.909807 4.718157 4.904900 39 H 4.081566 5.185981 6.090782 5.494706 5.291111 40 H 5.571280 4.798542 5.889566 4.308954 4.637990 26 27 28 29 30 26 H 0.000000 27 H 1.814531 0.000000 28 C 2.129627 2.210406 0.000000 29 H 2.336081 2.739190 1.124716 0.000000 30 H 3.048850 2.436327 1.124130 1.829326 0.000000 31 C 2.780683 3.325483 1.487822 2.194321 2.155914 32 C 3.039249 4.237410 2.578626 2.797106 3.499183 33 C 4.025236 4.153077 2.555534 3.417959 2.641419 34 C 4.401278 5.536919 3.660543 3.768093 4.401937 35 H 2.576441 4.120138 2.918293 3.002462 3.987760 36 C 4.691231 5.014331 2.975666 3.427975 3.066589 37 H 4.350113 4.015690 2.796792 3.785659 2.485496 38 C 5.126104 5.885545 3.803708 3.996233 4.210443 39 H 5.064781 6.389394 4.616006 4.611216 5.426960 40 H 5.242282 5.312917 3.271346 3.599647 3.045720 31 32 33 34 35 31 C 0.000000 32 C 1.492031 0.000000 33 C 1.457350 2.548987 0.000000 34 C 2.428562 1.375221 2.947046 0.000000 35 H 2.229659 1.073776 3.433387 2.171747 0.000000 36 C 1.943802 2.586434 1.455347 2.420811 3.642619 37 H 2.204248 3.517258 1.075577 4.016893 4.306542 38 C 2.594261 2.329901 2.544833 1.407587 3.346861 39 H 3.441179 2.159997 3.970294 1.074186 2.573759 40 H 2.673149 3.485741 2.185101 3.323152 4.505957 36 37 38 39 40 36 C 0.000000 37 H 2.216002 0.000000 38 C 1.462076 3.515025 0.000000 39 H 3.429213 5.045582 2.186704 0.000000 40 H 1.076273 2.541187 2.206467 4.290145 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0400190 0.4804802 0.3914777 Leave Link 202 at Tue Nov 17 14:31:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:31:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 590.704019749 ECS= 6.815942444 EG= 0.780934183 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 598.300896376 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.7407478845 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 Leave Link 301 at Tue Nov 17 14:31:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:31:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:31:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:31:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.452336578107065 DIIS: error= 4.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.452336578107065 IErMin= 1 ErrMin= 4.93D-03 ErrMax= 4.93D-03 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.45D-04 MaxDP=8.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.445570101078715 Delta-E= -0.006766477028 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.445570101078715 IErMin= 2 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: -0.466D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.457D+00 0.146D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.25D-04 MaxDP=7.74D-03 DE=-6.77D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.444074503789125 Delta-E= -0.001495597290 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.444074503789125 IErMin= 3 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.152D+00-0.616D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.152D+00-0.614D+00 0.146D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=6.40D-03 DE=-1.50D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.443904248649687 Delta-E= -0.000170255139 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.443904248649687 IErMin= 4 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.268D-01-0.672D-01-0.161D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.267D-01-0.670D-01-0.161D+00 0.120D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=3.42D-03 DE=-1.70D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.443859124482515 Delta-E= -0.000045124167 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.443859124482515 IErMin= 5 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 3.59D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.392D-01 0.143D+00-0.155D+00-0.111D+01 0.216D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.392D-01 0.143D+00-0.155D+00-0.110D+01 0.215D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=4.78D-03 DE=-4.51D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.443823081538085 Delta-E= -0.000036042944 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.443823081538085 IErMin= 6 ErrMin= 6.32D-05 ErrMax= 6.32D-05 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.598D-01 0.151D+00-0.105D+00-0.385D+00 0.139D+01 Coeff: 0.146D-01-0.598D-01 0.151D+00-0.105D+00-0.385D+00 0.139D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=1.93D-03 DE=-3.60D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.443813569447570 Delta-E= -0.000009512091 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.443813569447570 IErMin= 7 ErrMin= 4.52D-05 ErrMax= 4.52D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-02-0.372D-01 0.751D-01 0.547D-01-0.273D+00-0.422D+00 Coeff-Com: 0.159D+01 Coeff: 0.957D-02-0.372D-01 0.751D-01 0.547D-01-0.273D+00-0.422D+00 Coeff: 0.159D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=1.60D-03 DE=-9.51D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.443808567593806 Delta-E= -0.000005001854 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.443808567593806 IErMin= 8 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.380D-02 0.846D-02-0.114D-01 0.605D-01-0.239D+00 Coeff-Com: -0.166D+00 0.135D+01 Coeff: 0.113D-02-0.380D-02 0.846D-02-0.114D-01 0.605D-01-0.239D+00 Coeff: -0.166D+00 0.135D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=6.80D-04 DE=-5.00D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.443807128880849 Delta-E= -0.000001438713 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.443807128880849 IErMin= 9 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 7.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-04 0.305D-03-0.494D-05-0.355D-02 0.234D-01 0.383D-01 Coeff-Com: -0.262D+00-0.171D+00 0.137D+01 Coeff: -0.836D-04 0.305D-03-0.494D-05-0.355D-02 0.234D-01 0.383D-01 Coeff: -0.262D+00-0.171D+00 0.137D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=3.78D-04 DE=-1.44D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.443806703638302 Delta-E= -0.000000425243 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.443806703638302 IErMin=10 ErrMin= 8.21D-06 ErrMax= 8.21D-06 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-03 0.192D-02-0.247D-02-0.117D-01 0.273D-01-0.277D-01 Coeff-Com: 0.598D-01-0.165D+00-0.145D+00 0.126D+01 Coeff: -0.514D-03 0.192D-02-0.247D-02-0.117D-01 0.273D-01-0.277D-01 Coeff: 0.598D-01-0.165D+00-0.145D+00 0.126D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=1.28D-04 DE=-4.25D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.443806634581506 Delta-E= -0.000000069057 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.443806634581506 IErMin=11 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 5.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.704D-04-0.267D-04-0.158D-02 0.265D-02 0.473D-02 Coeff-Com: -0.451D-02 0.391D-01-0.109D+00-0.283D+00 0.135D+01 Coeff: -0.175D-04 0.704D-04-0.267D-04-0.158D-02 0.265D-02 0.473D-02 Coeff: -0.451D-02 0.391D-01-0.109D+00-0.283D+00 0.135D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=5.13D-05 DE=-6.91D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.443806623007049 Delta-E= -0.000000011574 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.443806623007049 IErMin=12 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 8.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-04 0.223D-03-0.414D-03 0.876D-04 0.192D-03-0.437D-03 Coeff-Com: 0.241D-02-0.949D-02 0.235D-01 0.218D-01-0.470D+00 0.143D+01 Coeff: -0.600D-04 0.223D-03-0.414D-03 0.876D-04 0.192D-03-0.437D-03 Coeff: 0.241D-02-0.949D-02 0.235D-01 0.218D-01-0.470D+00 0.143D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.62D-05 DE=-1.16D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.443806621156796 Delta-E= -0.000000001850 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.443806621156796 IErMin=13 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.125D-03 0.238D-03 0.217D-03-0.785D-03 0.513D-04 Coeff-Com: 0.153D-03 0.176D-02-0.203D-02-0.193D-02 0.561D-01-0.534D+00 Coeff-Com: 0.148D+01 Coeff: 0.311D-04-0.125D-03 0.238D-03 0.217D-03-0.785D-03 0.513D-04 Coeff: 0.153D-03 0.176D-02-0.203D-02-0.193D-02 0.561D-01-0.534D+00 Coeff: 0.148D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=6.99D-06 DE=-1.85D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.443806620811301 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.443806620811301 IErMin=14 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-05 0.135D-04-0.386D-04 0.600D-04-0.369D-04-0.728D-04 Coeff-Com: 0.244D-03-0.547D-03 0.639D-03 0.122D-02-0.339D-02 0.803D-01 Coeff-Com: -0.566D+00 0.149D+01 Coeff: -0.240D-05 0.135D-04-0.386D-04 0.600D-04-0.369D-04-0.728D-04 Coeff: 0.244D-03-0.547D-03 0.639D-03 0.122D-02-0.339D-02 0.803D-01 Coeff: -0.566D+00 0.149D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.56D-06 DE=-3.45D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.443806620744681 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.443806620744681 IErMin=15 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-05-0.256D-04 0.407D-04 0.685D-04-0.146D-03-0.430D-04 Coeff-Com: 0.821D-04 0.116D-03 0.103D-03-0.998D-03 0.352D-02-0.184D-01 Coeff-Com: 0.145D+00-0.746D+00 0.162D+01 Coeff: 0.651D-05-0.256D-04 0.407D-04 0.685D-04-0.146D-03-0.430D-04 Coeff: 0.821D-04 0.116D-03 0.103D-03-0.998D-03 0.352D-02-0.184D-01 Coeff: 0.145D+00-0.746D+00 0.162D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.83D-06 DE=-6.66D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.443806620726264 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.443806620726264 IErMin=16 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-05-0.582D-05 0.154D-04-0.501D-04 0.690D-04 0.534D-04 Coeff-Com: -0.126D-03 0.306D-04-0.508D-04-0.154D-03 0.237D-03 0.612D-02 Coeff-Com: -0.230D-01 0.142D+00-0.774D+00 0.165D+01 Coeff: 0.177D-05-0.582D-05 0.154D-04-0.501D-04 0.690D-04 0.534D-04 Coeff: -0.126D-03 0.306D-04-0.508D-04-0.154D-03 0.237D-03 0.612D-02 Coeff: -0.230D-01 0.142D+00-0.774D+00 0.165D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=1.06D-06 DE=-1.84D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.443806620722512 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.443806620722512 IErMin=17 ErrMin= 3.79D-08 ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05-0.667D-05 0.146D-04-0.485D-05-0.221D-04 0.716D-05 Coeff-Com: 0.514D-04-0.102D-03 0.204D-03-0.581D-03 0.410D-03 0.198D-03 Coeff-Com: 0.431D-02 0.536D-02-0.167D-01-0.488D+00 0.149D+01 Coeff: 0.173D-05-0.667D-05 0.146D-04-0.485D-05-0.221D-04 0.716D-05 Coeff: 0.514D-04-0.102D-03 0.204D-03-0.581D-03 0.410D-03 0.198D-03 Coeff: 0.431D-02 0.536D-02-0.167D-01-0.488D+00 0.149D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=5.88D-07 DE=-3.75D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.443806620719784 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.443806620719784 IErMin=18 ErrMin= 1.72D-08 ErrMax= 1.72D-08 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-06 0.203D-05-0.108D-05-0.218D-04 0.390D-04-0.690D-05 Coeff-Com: -0.166D-04 0.606D-05-0.184D-04 0.102D-03-0.442D-03 0.965D-03 Coeff-Com: -0.248D-02 0.119D-01 0.176D-01-0.103D+00-0.375D+00 0.145D+01 Coeff: -0.600D-06 0.203D-05-0.108D-05-0.218D-04 0.390D-04-0.690D-05 Coeff: -0.166D-04 0.606D-05-0.184D-04 0.102D-03-0.442D-03 0.965D-03 Coeff: -0.248D-02 0.119D-01 0.176D-01-0.103D+00-0.375D+00 0.145D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.49D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.443806620717282 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.31D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.443806620717282 IErMin=19 ErrMin= 9.31D-09 ErrMax= 9.31D-09 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.26D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.26D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.27D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.278D-06-0.461D-05 0.510D-05-0.116D-04 0.150D-04-0.336D-05 Coeff-Com: -0.789D-04-0.119D-03 0.454D-03-0.127D-02 0.146D-01 0.140D-01 Coeff-Com: -0.135D+00-0.226D+00 0.133D+01 Coeff: 0.278D-06-0.461D-05 0.510D-05-0.116D-04 0.150D-04-0.336D-05 Coeff: -0.789D-04-0.119D-03 0.454D-03-0.127D-02 0.146D-01 0.140D-01 Coeff: -0.135D+00-0.226D+00 0.133D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=1.50D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=9.48D-09 MaxDP=1.50D-07 DE=-2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.443806620717 A.U. after 20 cycles Convg = 0.9475D-08 -V/T = 1.0031 KE=-1.446647576548D+02 PE=-1.166723699354D+03 EE= 6.260915157448D+02 Leave Link 502 at Tue Nov 17 14:31:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:31:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:31:22 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4270124497 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:31:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.769D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:31:22 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:31:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.895136496298 Leave Link 401 at Tue Nov 17 14:31:24 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:31:25 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000280 CU -0.000520 UV -0.000361 TOTAL -230.553068 ITN= 1 MaxIt= 64 E= -230.5519064158 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5534145681 DE=-1.51D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5535848279 DE=-1.70D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5536123549 DE=-2.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5536174888 DE=-5.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5536175760 DE=-8.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5536174606 DE= 1.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5536170122 DE= 4.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5536167179 DE= 2.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5536164700 DE= 2.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5536163182 DE= 1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5536162156 DE= 1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5536161557 DE= 5.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5536161196 DE= 3.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5536160998 DE= 1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5536160893 DE= 1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5536160843 DE= 4.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5699612857 ( 9) 0.8428710 ( 22)-0.2515366 ( 1) 0.2192746 ( 20) 0.2064190 ( 64)-0.1456848 ( 23)-0.1091206 ( 6) 0.1041732 ( 2)-0.0980733 ( 38) 0.0873993 ( 152)-0.0811110 ( 78) 0.0799031 ( 7)-0.0779988 ( 21)-0.0691395 ( 131) 0.0688134 ( 53) 0.0645826 ( 68)-0.0625804 ( 14)-0.0568386 ( 106)-0.0430652 ( 96) 0.0426653 ( 48) 0.0409991 ( 4)-0.0407549 ( 19) 0.0405503 ( 26)-0.0375899 ( 5) 0.0375524 ( 45)-0.0375443 ( 109) 0.0370808 ( 108) 0.0327845 ( 11)-0.0317138 ( 128)-0.0297789 ( 81) 0.0294517 ( 77)-0.0274551 ( 166)-0.0267997 ( 105) 0.0256852 ( 43) 0.0250202 ( 47) 0.0246636 ( 13)-0.0246513 ( 168) 0.0245800 ( 154)-0.0243802 ( 46)-0.0224008 ( 66)-0.0217799 ( 56) 0.0211704 ( 36)-0.0198095 ( 52) 0.0196987 ( 169) 0.0190117 ( 101)-0.0181445 ( 116)-0.0178260 ( 30)-0.0177542 ( 75)-0.0175841 ( 86)-0.0174864 ( 100) 0.0172455 ( ( 2) EIGENVALUE -230.5536160824 ( 1) 0.8125403 ( 14)-0.2485211 ( 5) 0.2391681 ( 9)-0.2177631 ( 13)-0.1866715 ( 4)-0.1628212 ( 11)-0.1457177 ( 47) 0.1069119 ( 52) 0.0767525 ( 17)-0.0738832 ( 101)-0.0677442 ( 30)-0.0673561 ( 20)-0.0646848 ( 69)-0.0636100 ( 28)-0.0603287 ( 37)-0.0570546 ( 41)-0.0547441 ( 73) 0.0485491 ( 67) 0.0465269 ( 64) 0.0441390 ( 58)-0.0436483 ( 32) 0.0410648 ( 88) 0.0391108 ( 125) 0.0383316 ( 49) 0.0373808 ( 57)-0.0363183 ( 22) 0.0360499 ( 59)-0.0343886 ( 80)-0.0341326 ( 23) 0.0305737 ( 65)-0.0302923 ( 24)-0.0292427 ( 78)-0.0264570 ( 91)-0.0263180 ( 55)-0.0262590 ( 29)-0.0258686 ( 160) 0.0255127 ( 3)-0.0248632 ( 162) 0.0239710 ( 12)-0.0239582 ( 112)-0.0230232 ( 63)-0.0227716 ( 7) 0.0221699 ( 158) 0.0220606 ( 137) 0.0219797 ( 123) 0.0218693 ( 152) 0.0215346 ( 38)-0.0211842 ( 115) 0.0209624 ( 71) 0.0209153 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193439D+01 2 0.570697D-02 0.176060D+01 3 0.684870D-03 -0.944583D-01 0.172241D+01 4 -0.236059D-01 0.333904D+00 0.120187D+00 0.174494D+00 5 0.462395D-01 0.477894D+00 0.400240D+00 0.836296D-01 0.332554D+00 6 -0.422377D-03 0.463847D-01 -0.575062D-01 -0.125851D-02 0.322932D-01 6 6 0.755403D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191866D+01 2 -0.570859D-02 0.102248D+01 3 -0.684781D-03 0.944581D-01 0.182215D+01 4 0.236065D-01 -0.333903D+00 -0.120185D+00 0.150374D+00 5 -0.462398D-01 -0.477898D+00 -0.400238D+00 -0.836286D-01 0.996133D+00 6 0.422198D-03 -0.463852D-01 0.575057D-01 0.125958D-02 -0.322929D-01 6 6 0.902116D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192653D+01 2 -0.813393D-06 0.139154D+01 3 0.445359D-07 -0.113623D-06 0.177228D+01 4 0.302044D-06 0.113060D-06 0.112689D-05 0.162434D+00 5 -0.146651D-06 -0.229177D-05 0.683497D-06 0.512456D-06 0.664344D+00 6 -0.899030D-07 -0.244300D-06 -0.251419D-06 0.534303D-06 0.155050D-06 6 6 0.828759D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:36:35 2009, MaxMem= 104857600 cpu: 309.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:36:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:36:36 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0163452 Derivative Coupling 0.0022071727 0.0055632848 -0.0088841648 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072167831 0.0006785068 0.0002193291 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0012484220 -0.0425236318 -0.0039107692 0.0279552588 0.0200621076 0.0212476149 -0.0405939422 0.0248245178 -0.0239720260 -0.0426926404 0.0071637567 -0.0025994036 -0.0021470099 -0.0037137006 0.0031564664 0.0523988758 0.0372941269 0.0382925920 -0.0021365476 0.0006018165 -0.0015567693 0.0136886713 -0.0443486152 -0.0272353798 -0.0007660505 0.0003665297 -0.0002227316 0.0005514171 -0.0059686992 0.0054652420 Unscaled Gradient Difference 0.0005435578 -0.0017932538 -0.0044041031 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0218152658 -0.0089914861 0.0106587832 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0950855595 0.0722814151 0.0617727561 -0.0283583421 -0.0412867808 -0.0447638854 0.0694126924 0.0468283524 -0.0732259413 0.0365735791 -0.0264785647 0.0140315786 0.0050353140 0.0070783254 -0.0162191688 0.0355527900 -0.0517742715 0.0418273111 0.0022207849 -0.0015542828 -0.0025436058 -0.0221557089 0.0207647068 -0.0004685656 0.0008383070 0.0000516336 -0.0000017167 0.0172378511 -0.0151257936 0.0133365578 Gradient of iOther State 0.0004963517 0.0046961561 -0.0051999589 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0044077137 0.0006978801 0.0011783153 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0207535562 -0.0125431068 -0.0039242992 0.0000356303 -0.0035260559 -0.0000196881 -0.0262982697 0.0054824978 -0.0005824752 -0.0026725607 0.0054092573 0.0017516496 -0.0007080500 -0.0010145485 0.0031183849 0.0094215452 0.0162277904 0.0049036985 0.0009655382 0.0006266317 -0.0007180853 0.0016578180 -0.0151489629 -0.0024469071 -0.0001698430 0.0001801367 0.0003353435 0.0009259975 -0.0010876760 0.0016040220 Gradient of iVec State. 0.0010399094 0.0029029023 -0.0096040620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0262229795 -0.0082936060 0.0118370985 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0743320033 0.0597383083 0.0578484569 -0.0283227118 -0.0448128367 -0.0447835735 0.0431144227 0.0523108502 -0.0738084165 0.0339010184 -0.0210693074 0.0157832281 0.0043272640 0.0060637769 -0.0131007839 0.0449743353 -0.0355464811 0.0467310096 0.0031863231 -0.0009276512 -0.0032616911 -0.0204978909 0.0056157439 -0.0029154727 0.0006684641 0.0002317703 0.0003336267 0.0181638485 -0.0162134696 0.0149405798 The angle between DerCp and UGrDif has cos=-0.247 and it is: 1.821 rad or :104.31 degrees. The length**2 of DerCp is:0.0169 and GrDif is:0.0456 But the length of DerCp is:0.1302 and GrDif is:0.2135 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1302) and UGrDif(L=0.2135) is 104.31 degs Angle of Force (L=0.1927) and UGrDif(L=0.2135) is 11.49 degs Angle of Force (L=0.1927) and DerCp (L=0.1302) is 96.56 degs Projected Gradient of iVec State. 0.0000972394 0.0034214206 -0.0037817667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0048051559 -0.0002029194 0.0020396308 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0129270024 0.0021769432 0.0021128725 -0.0080135977 -0.0110812498 -0.0081094688 -0.0122112560 0.0044527137 -0.0019674052 0.0090478669 0.0017143783 0.0034681898 0.0001529026 0.0003360541 0.0011036019 0.0018707234 0.0043050591 0.0007318714 0.0015852592 0.0003731653 -0.0006201136 -0.0029861819 -0.0044375593 0.0030079674 0.0000559283 0.0001105769 0.0003801333 0.0022792692 -0.0011685825 0.0016344874 Projected Ivec Gradient: RMS= 0.00262 MAX= 0.01293 Leave Link 1003 at Tue Nov 17 14:37:58 2009, MaxMem= 104857600 cpu: 82.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.074332003 RMS 0.017591544 Leave Link 716 at Tue Nov 17 14:37:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:37:59 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.353915813 ECS= 2.199212392 EG= 0.229786593 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.782914798 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.0673366330 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 Leave Link 301 at Tue Nov 17 14:38:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:38:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:38:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:38:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.226890186098729 DIIS: error= 3.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.226890186098729 IErMin= 1 ErrMin= 3.52D-03 ErrMax= 3.52D-03 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.45D-03 MaxDP=6.65D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.225108516288486 Delta-E= -0.001781669810 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.225108516288486 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 7.90D-05 BMatP= 4.53D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D+00 0.159D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=5.50D-03 DE=-1.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.224624072292627 Delta-E= -0.000484443996 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.224624072292627 IErMin= 3 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 7.90D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.266D+00-0.831D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.829D+00 0.156D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=2.10D-03 DE=-4.84D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.224583816206774 Delta-E= -0.000040256086 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.224583816206774 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 6.77D-07 BMatP= 3.84D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.220D+00 0.702D+00-0.149D+01 0.200D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D+00 0.701D+00-0.148D+01 0.200D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=1.53D-03 DE=-4.03D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.224568190354432 Delta-E= -0.000015625852 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.224568190354432 IErMin= 5 ErrMin= 9.53D-05 ErrMax= 9.53D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 6.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D+00-0.553D+00 0.123D+01-0.217D+01 0.232D+01 Coeff: 0.172D+00-0.553D+00 0.123D+01-0.217D+01 0.232D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=1.62D-03 DE=-1.56D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.224555815317217 Delta-E= -0.000012375037 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.224555815317217 IErMin= 6 ErrMin= 6.91D-05 ErrMax= 6.91D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.198D+00-0.453D+00 0.110D+01-0.273D+01 0.295D+01 Coeff: -0.634D-01 0.198D+00-0.453D+00 0.110D+01-0.273D+01 0.295D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=2.49D-03 DE=-1.24D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.224543698675049 Delta-E= -0.000012116642 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.224543698675049 IErMin= 7 ErrMin= 3.24D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-02 0.249D-01-0.373D-01-0.378D-01 0.557D+00-0.127D+01 Coeff-Com: 0.178D+01 Coeff: -0.815D-02 0.249D-01-0.373D-01-0.378D-01 0.557D+00-0.127D+01 Coeff: 0.178D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=1.31D-03 DE=-1.21D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.224540643555770 Delta-E= -0.000003055119 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.224540643555770 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.495D-01-0.106D+00 0.185D+00-0.296D+00 0.280D+00 Coeff-Com: -0.654D+00 0.156D+01 Coeff: -0.156D-01 0.495D-01-0.106D+00 0.185D+00-0.296D+00 0.280D+00 Coeff: -0.654D+00 0.156D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=7.24D-04 DE=-3.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.224540012556247 Delta-E= -0.000000631000 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.224540012556247 IErMin= 9 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.897D-02 0.225D-01-0.568D-01 0.120D+00-0.947D-01 Coeff-Com: 0.794D-01-0.501D+00 0.144D+01 Coeff: 0.282D-02-0.897D-02 0.225D-01-0.568D-01 0.120D+00-0.947D-01 Coeff: 0.794D-01-0.501D+00 0.144D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=2.03D-04 DE=-6.31D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.224539961030374 Delta-E= -0.000000051526 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.224539961030374 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.652D-02 0.140D-01-0.199D-01 0.150D-01-0.311D-02 Coeff-Com: 0.101D-02 0.363D-01-0.431D+00 0.139D+01 Coeff: 0.199D-02-0.652D-02 0.140D-01-0.199D-01 0.150D-01-0.311D-02 Coeff: 0.101D-02 0.363D-01-0.431D+00 0.139D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=4.79D-05 DE=-5.15D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.224539956771295 Delta-E= -0.000000004259 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.224539956771295 IErMin=11 ErrMin= 7.29D-07 ErrMax= 7.29D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.142D-02-0.325D-02 0.406D-02 0.860D-03-0.643D-02 Coeff-Com: 0.583D-02-0.177D-01 0.146D+00-0.668D+00 0.154D+01 Coeff: -0.413D-03 0.142D-02-0.325D-02 0.406D-02 0.860D-03-0.643D-02 Coeff: 0.583D-02-0.177D-01 0.146D+00-0.668D+00 0.154D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.29D-05 DE=-4.26D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.224539956299267 Delta-E= -0.000000000472 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.224539956299267 IErMin=12 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.135D-02 0.301D-02-0.425D-02 0.244D-02 0.108D-02 Coeff-Com: -0.553D-03 0.478D-02-0.658D-01 0.322D+00-0.100D+01 0.174D+01 Coeff: 0.412D-03-0.135D-02 0.301D-02-0.425D-02 0.244D-02 0.108D-02 Coeff: -0.553D-03 0.478D-02-0.658D-01 0.322D+00-0.100D+01 0.174D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=4.69D-06 DE=-4.72D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.224539956237138 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.224539956237138 IErMin=13 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.489D-03-0.112D-02 0.169D-02-0.156D-02 0.368D-03 Coeff-Com: -0.243D-03-0.997D-03 0.221D-01-0.114D+00 0.406D+00-0.960D+00 Coeff-Com: 0.165D+01 Coeff: -0.149D-03 0.489D-03-0.112D-02 0.169D-02-0.156D-02 0.368D-03 Coeff: -0.243D-03-0.997D-03 0.221D-01-0.114D+00 0.406D+00-0.960D+00 Coeff: 0.165D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.83D-06 DE=-6.21D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.224539956231396 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.224539956231396 IErMin=14 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 4.46D-14 BMatP= 4.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-04-0.312D-03 0.696D-03-0.101D-02 0.866D-03-0.163D-03 Coeff-Com: 0.179D-04 0.811D-03-0.123D-01 0.610D-01-0.212D+00 0.505D+00 Coeff-Com: -0.108D+01 0.173D+01 Coeff: 0.960D-04-0.312D-03 0.696D-03-0.101D-02 0.866D-03-0.163D-03 Coeff: 0.179D-04 0.811D-03-0.123D-01 0.610D-01-0.212D+00 0.505D+00 Coeff: -0.108D+01 0.173D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=6.63D-07 DE=-5.74D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.224539956230927 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.99D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.224539956230927 IErMin=15 ErrMin= 9.99D-09 ErrMax= 9.99D-09 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 4.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04 0.123D-03-0.276D-03 0.389D-03-0.303D-03 0.134D-04 Coeff-Com: 0.375D-04-0.440D-03 0.571D-02-0.275D-01 0.936D-01-0.214D+00 Coeff-Com: 0.463D+00-0.912D+00 0.159D+01 Coeff: -0.377D-04 0.123D-03-0.276D-03 0.389D-03-0.303D-03 0.134D-04 Coeff: 0.375D-04-0.440D-03 0.571D-02-0.275D-01 0.936D-01-0.214D+00 Coeff: 0.463D+00-0.912D+00 0.159D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.34D-07 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.224539956230956 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.98D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.224539956230927 IErMin=16 ErrMin= 1.98D-09 ErrMax= 1.98D-09 EMaxC= 1.00D-01 BMatC= 2.61D-16 BMatP= 3.19D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.94D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.415D-06 0.192D-05 0.546D-05-0.360D-04 0.594D-04-0.476D-04 Coeff-Com: 0.130D-03-0.980D-03 0.413D-02-0.121D-01 0.228D-01-0.426D-01 Coeff-Com: 0.895D-01-0.392D+00 0.133D+01 Coeff: -0.415D-06 0.192D-05 0.546D-05-0.360D-04 0.594D-04-0.476D-04 Coeff: 0.130D-03-0.980D-03 0.413D-02-0.121D-01 0.228D-01-0.426D-01 Coeff: 0.895D-01-0.392D+00 0.133D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=4.15D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.66D-09 MaxDP=4.15D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.224539956231 A.U. after 17 cycles Convg = 0.3662D-08 -V/T = 1.0045 KE=-4.945310430078D+01 PE=-1.698090613923D+02 EE= 9.941936901633D+01 Leave Link 502 at Tue Nov 17 14:38:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:38:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.224539956231 ONIOM: gridpoint 2 method: high system: model energy: -230.553616082407 ONIOM: gridpoint 3 method: low system: real energy: 0.443806620717 ONIOM: extrapolated energy = -230.334349417921 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1299) and UGrDif(L=0.2154) is 103.54 degs Angle of Force (L=0.1948) and UGrDif(L=0.2154) is 10.97 degs Angle of Force (L=0.1948) and DerCp (L=0.1299) is 96.08 degs Conical Intersection: SCoef= 0.15173446 EDif= -0.01634520 (' Scaled Projected Gradient of iVec State. ') 0.0001382015 0.0023005968 -0.0032536537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0058984437 -0.0011308182 0.0026466309 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037399331 0.0124825458 0.0124643310 -0.0121683473 -0.0172357706 -0.0147848935 -0.0018992129 0.0116768500 -0.0131878616 0.0143722390 -0.0022619082 0.0055814385 0.0009050391 0.0013897994 -0.0013383354 0.0075271392 -0.0033506859 0.0072670151 0.0019108936 0.0001406867 -0.0010135782 -0.0062212044 -0.0006400513 0.0015564908 0.0001790567 0.0001202784 0.0003787330 0.0048945724 -0.0034915228 0.0036836832 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:38:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138201 -0.002300597 0.003253654 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.005898444 0.001130818 -0.002646631 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.003739933 -0.012482546 -0.012464331 32 6 0.012168347 0.017235771 0.014784893 33 6 0.001899213 -0.011676850 0.013187862 34 6 -0.014372239 0.002261908 -0.005581438 35 1 -0.000905039 -0.001389799 0.001338335 36 6 -0.007527139 0.003350686 -0.007267015 37 1 -0.001910894 -0.000140687 0.001013578 38 6 0.006221204 0.000640051 -0.001556491 39 1 -0.000179057 -0.000120278 -0.000378733 40 1 -0.004894572 0.003491523 -0.003683683 ------------------------------------------------------------------- Cartesian Forces: Max 0.017235771 RMS 0.003900802 Leave Link 716 at Tue Nov 17 14:38:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016909721 RMS 0.002278389 Search for a local minimum. Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.00411 0.00525 0.00533 0.00548 0.00763 Eigenvalues --- 0.00839 0.01016 0.01026 0.01248 0.01652 Eigenvalues --- 0.01851 0.02052 0.02178 0.02194 0.02437 Eigenvalues --- 0.02475 0.02956 0.03358 0.03600 0.03628 Eigenvalues --- 0.03673 0.03874 0.03985 0.04122 0.04564 Eigenvalues --- 0.04736 0.04933 0.04954 0.04981 0.05022 Eigenvalues --- 0.05123 0.05283 0.05614 0.05987 0.06579 Eigenvalues --- 0.06871 0.07471 0.07561 0.07621 0.07711 Eigenvalues --- 0.07984 0.08117 0.08223 0.08389 0.08430 Eigenvalues --- 0.08532 0.08548 0.08672 0.08769 0.09039 Eigenvalues --- 0.11744 0.11817 0.11981 0.12228 0.12320 Eigenvalues --- 0.12356 0.12500 0.13409 0.13637 0.15572 Eigenvalues --- 0.15992 0.16053 0.16643 0.17926 0.20088 Eigenvalues --- 0.20734 0.21817 0.21865 0.21917 0.21935 Eigenvalues --- 0.23261 0.23909 0.24155 0.29328 0.29929 Eigenvalues --- 0.30079 0.30344 0.30410 0.30572 0.30620 Eigenvalues --- 0.30675 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33962 0.34740 0.35266 Eigenvalues --- 0.36481 0.36491 0.36521 0.36574 0.40065 Eigenvalues --- 0.43037 0.50713 0.62079 1.600211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.82 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.03554273 RMS(Int)= 0.00041597 Iteration 2 RMS(Cart)= 0.00077659 RMS(Int)= 0.00014342 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00014342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12385 0.00000 0.00000 -0.00001 -0.00001 2.12384 R2 2.12546 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87310 -0.00014 0.00000 -0.00078 -0.00071 2.87239 R4 2.80534 -0.00066 0.00000 -0.00064 -0.00053 2.80481 R5 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 R6 2.12128 0.00000 0.00000 0.00001 0.00001 2.12129 R7 2.88676 0.00007 0.00000 0.00073 0.00068 2.88744 R8 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R9 2.11963 0.00000 0.00000 0.00001 0.00001 2.11964 R10 2.88048 -0.00012 0.00000 0.00096 0.00087 2.88135 R11 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 R12 2.11981 0.00000 0.00000 -0.00001 -0.00001 2.11980 R13 2.88393 0.00013 0.00000 0.00103 0.00096 2.88489 R14 2.11919 0.00000 0.00000 -0.00001 -0.00001 2.11918 R15 2.12033 0.00000 0.00000 0.00002 0.00002 2.12035 R16 2.89183 -0.00006 0.00000 0.00127 0.00116 2.89299 R17 2.11933 0.00000 0.00000 0.00001 0.00001 2.11934 R18 2.11974 0.00000 0.00000 -0.00002 -0.00002 2.11972 R19 2.87430 0.00014 0.00000 0.00089 0.00079 2.87510 R20 2.12551 0.00000 0.00000 0.00001 0.00001 2.12552 R21 2.12000 0.00000 0.00000 0.00001 0.00001 2.12000 R22 2.87810 -0.00014 0.00000 0.00083 0.00074 2.87884 R23 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 R24 2.12090 0.00000 0.00000 0.00000 0.00000 2.12090 R25 2.87647 0.00011 0.00000 0.00076 0.00070 2.87717 R26 2.12054 0.00000 0.00000 -0.00001 -0.00001 2.12053 R27 2.12133 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.87348 -0.00004 0.00000 0.00038 0.00047 2.87394 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12541 R30 2.12430 0.00000 0.00000 0.00002 0.00002 2.12432 R31 2.81158 -0.00001 0.00000 -0.00034 -0.00023 2.81135 R32 2.81953 -0.01691 0.00000 -0.01407 -0.01423 2.80530 R33 2.75399 -0.00192 0.00000 -0.02174 -0.02180 2.73219 R34 2.59879 0.01484 0.00000 0.00339 0.00342 2.60221 R35 2.02914 0.00005 0.00000 0.00019 0.00019 2.02934 R36 2.75021 0.00097 0.00000 -0.00296 -0.00293 2.74728 R37 2.03255 -0.00015 0.00000 -0.00057 -0.00057 2.03198 R38 2.65995 -0.00365 0.00000 -0.01136 -0.01117 2.64879 R39 2.02992 0.00034 0.00000 0.00046 0.00046 2.03038 R40 2.76292 -0.00415 0.00000 -0.01660 -0.01642 2.74650 R41 2.03386 0.00114 0.00000 0.00169 0.00169 2.03555 A1 1.89666 0.00011 0.00000 0.00244 0.00243 1.89910 A2 1.88376 0.00001 0.00000 0.00071 0.00060 1.88437 A3 1.93105 0.00014 0.00000 0.00247 0.00241 1.93346 A4 1.98472 -0.00042 0.00000 0.00618 0.00618 1.99090 A5 1.98313 -0.00057 0.00000 0.00458 0.00451 1.98764 A6 1.78066 0.00078 0.00000 -0.01724 -0.01709 1.76357 A7 1.88965 -0.00066 0.00000 -0.00231 -0.00229 1.88736 A8 1.93744 -0.00022 0.00000 0.00771 0.00775 1.94519 A9 1.89224 0.00146 0.00000 -0.01240 -0.01254 1.87970 A10 1.88304 0.00024 0.00000 0.00133 0.00131 1.88434 A11 1.91177 -0.00007 0.00000 0.00098 0.00098 1.91275 A12 1.94881 -0.00077 0.00000 0.00461 0.00465 1.95346 A13 1.87660 0.00012 0.00000 -0.00671 -0.00675 1.86985 A14 1.92227 -0.00073 0.00000 0.00381 0.00385 1.92611 A15 1.99587 0.00104 0.00000 0.00581 0.00574 2.00162 A16 1.87106 0.00015 0.00000 -0.00038 -0.00037 1.87070 A17 1.87280 -0.00051 0.00000 -0.00704 -0.00700 1.86579 A18 1.92000 -0.00010 0.00000 0.00353 0.00348 1.92348 A19 1.91299 0.00009 0.00000 0.00162 0.00162 1.91461 A20 1.90218 0.00033 0.00000 0.00135 0.00139 1.90357 A21 1.96144 -0.00070 0.00000 -0.00552 -0.00558 1.95587 A22 1.85876 -0.00011 0.00000 0.00014 0.00013 1.85889 A23 1.91217 0.00062 0.00000 -0.00071 -0.00076 1.91141 A24 1.91344 -0.00020 0.00000 0.00344 0.00352 1.91696 A25 1.88333 -0.00068 0.00000 -0.00138 -0.00123 1.88210 A26 1.92370 0.00009 0.00000 -0.00097 -0.00099 1.92271 A27 2.00348 0.00097 0.00000 0.00488 0.00465 2.00813 A28 1.85696 0.00015 0.00000 -0.00077 -0.00080 1.85616 A29 1.87329 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1.96342 A48 1.86848 0.00027 0.00000 -0.00292 -0.00296 1.86552 A49 1.87599 -0.00034 0.00000 -0.00344 -0.00341 1.87258 A50 1.98900 -0.00067 0.00000 0.00528 0.00535 1.99435 A51 1.88666 0.00175 0.00000 -0.00292 -0.00313 1.88353 A52 1.88273 0.00028 0.00000 -0.00077 -0.00079 1.88194 A53 1.85716 -0.00057 0.00000 -0.00349 -0.00342 1.85375 A54 1.96576 -0.00048 0.00000 0.00440 0.00442 1.97019 A55 1.94488 -0.00055 0.00000 0.00372 0.00376 1.94864 A56 1.92353 -0.00016 0.00000 -0.00040 -0.00051 1.92303 A57 1.78328 0.00129 0.00000 -0.00704 -0.00694 1.77634 A58 1.90012 0.00019 0.00000 0.00049 0.00051 1.90063 A59 1.98158 -0.00047 0.00000 0.00468 0.00465 1.98623 A60 1.92834 -0.00028 0.00000 -0.00186 -0.00190 1.92644 A61 2.09171 0.00045 0.00000 -0.00038 -0.00035 2.09136 A62 2.10106 0.00089 0.00000 -0.00850 -0.00843 2.09264 A63 2.08721 -0.00138 0.00000 0.00832 0.00819 2.09540 A64 2.01959 0.00023 0.00000 -0.00029 -0.00030 2.01929 A65 2.09084 0.00050 0.00000 0.00218 0.00218 2.09301 A66 2.17271 -0.00072 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-1.30739 D62 0.73670 0.00043 0.00000 -0.00108 -0.00118 0.73552 D63 2.76487 0.00089 0.00000 -0.00473 -0.00492 2.75996 D64 2.88866 0.00008 0.00000 0.00225 0.00223 2.89089 D65 -1.34904 -0.00002 0.00000 -0.00036 -0.00035 -1.34939 D66 0.67914 0.00044 0.00000 -0.00400 -0.00409 0.67505 D67 0.85988 0.00007 0.00000 0.00113 0.00112 0.86100 D68 2.90538 -0.00002 0.00000 -0.00147 -0.00146 2.90391 D69 -1.34964 0.00044 0.00000 -0.00511 -0.00520 -1.35484 D70 0.87255 0.00014 0.00000 0.03017 0.03015 0.90270 D71 2.95788 -0.00015 0.00000 0.03008 0.03008 2.98796 D72 -1.12566 0.00011 0.00000 0.03740 0.03734 -1.08832 D73 -1.33616 0.00021 0.00000 0.02384 0.02382 -1.31235 D74 0.74916 -0.00009 0.00000 0.02375 0.02375 0.77291 D75 2.94881 0.00018 0.00000 0.03107 0.03101 2.97982 D76 2.89732 0.00026 0.00000 0.02609 0.02605 2.92337 D77 -1.30055 -0.00003 0.00000 0.02600 0.02599 -1.27456 D78 0.89910 0.00024 0.00000 0.03333 0.03325 0.93235 D79 2.61591 0.00013 0.00000 -0.03999 -0.03995 2.57596 D80 -1.55577 -0.00010 0.00000 -0.03716 -0.03714 -1.59291 D81 0.49408 0.00018 0.00000 -0.04319 -0.04317 0.45091 D82 0.60530 -0.00003 0.00000 -0.03287 -0.03284 0.57246 D83 2.71681 -0.00026 0.00000 -0.03004 -0.03004 2.68677 D84 -1.51652 0.00003 0.00000 -0.03607 -0.03607 -1.55259 D85 -1.45406 0.00025 0.00000 -0.03218 -0.03218 -1.48625 D86 0.65744 0.00002 0.00000 -0.02935 -0.02938 0.62807 D87 2.70730 0.00031 0.00000 -0.03538 -0.03541 2.67189 D88 1.42759 -0.00002 0.00000 0.00356 0.00364 1.43124 D89 -1.80024 -0.00059 0.00000 -0.00351 -0.00341 -1.80365 D90 -0.66879 0.00006 0.00000 0.00116 0.00118 -0.66762 D91 2.38656 -0.00051 0.00000 -0.00591 -0.00588 2.38069 D92 -2.80919 0.00036 0.00000 -0.00146 -0.00142 -2.81060 D93 0.24617 -0.00021 0.00000 -0.00853 -0.00847 0.23770 D94 2.32726 0.00517 0.00000 -0.00420 -0.00423 2.32302 D95 -0.80422 0.00407 0.00000 -0.00115 -0.00116 -0.80539 D96 -0.72879 0.00562 0.00000 0.00364 0.00366 -0.72513 D97 2.42292 0.00452 0.00000 0.00670 0.00673 2.42965 D98 -1.81800 -0.00526 0.00000 -0.00202 -0.00208 -1.82009 D99 0.32833 -0.00061 0.00000 0.00631 0.00633 0.33466 D100 1.23757 -0.00574 0.00000 -0.00950 -0.00958 1.22800 D101 -2.89928 -0.00108 0.00000 -0.00117 -0.00116 -2.90044 D102 -0.12715 0.00288 0.00000 0.00069 0.00071 -0.12644 D103 3.05911 -0.00043 0.00000 0.00513 0.00515 3.06426 D104 3.00379 0.00405 0.00000 -0.00249 -0.00248 3.00131 D105 -0.09313 0.00073 0.00000 0.00194 0.00195 -0.09118 D106 -1.24303 0.00724 0.00000 0.00889 0.00873 -1.23430 D107 1.89590 0.00450 0.00000 0.03750 0.03749 1.93338 D108 2.91485 0.00073 0.00000 -0.00556 -0.00568 2.90917 D109 -0.22941 -0.00201 0.00000 0.02305 0.02308 -0.20633 D110 -3.08628 -0.00277 0.00000 0.07913 0.07916 -3.00712 D111 0.14491 -0.00315 0.00000 -0.00374 -0.00373 0.14118 D112 0.01078 0.00054 0.00000 0.07464 0.07466 0.08544 D113 -3.04122 0.00017 0.00000 -0.00823 -0.00823 -3.04945 D114 -2.35363 -0.00773 0.00000 -0.08376 -0.08378 -2.43740 D115 0.70198 -0.00739 0.00000 -0.00423 -0.00422 0.69776 D116 0.79067 -0.00495 0.00000 -0.11278 -0.11278 0.67789 D117 -2.43691 -0.00462 0.00000 -0.03325 -0.03323 -2.47014 Item Value Threshold Converged? Maximum Force 0.016910 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.131935 0.001800 NO RMS Displacement 0.035525 0.001200 NO Predicted change in Energy=-1.097990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:38:05 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415462 1.589570 1.962612 2 1 0 -0.624036 0.526029 1.665115 3 1 0 -1.144247 1.891462 2.764347 4 6 0 -0.480912 2.448229 0.710082 5 1 0 -0.587907 3.519670 1.026239 6 1 0 -1.369326 2.183689 0.076968 7 6 0 0.833731 2.266273 -0.047073 8 1 0 1.134317 1.190766 0.065962 9 1 0 0.682498 2.454713 -1.142405 10 6 0 1.992172 3.107768 0.477094 11 1 0 1.976722 3.115479 1.601573 12 1 0 1.850482 4.171095 0.149104 13 6 0 3.343202 2.590860 -0.010852 14 1 0 3.462425 2.899475 -1.082359 15 1 0 3.354089 1.468903 -0.002213 16 6 0 4.556933 3.128339 0.751800 17 1 0 5.444249 3.119885 0.065960 18 1 0 4.384583 4.203968 1.019279 19 6 0 4.890645 2.327994 2.001942 20 1 0 3.931814 1.898320 2.403377 21 1 0 5.558891 1.461933 1.753042 22 6 0 5.528928 3.168946 3.100212 23 1 0 6.599213 3.420649 2.878660 24 1 0 4.961544 4.136774 3.132015 25 6 0 5.355321 2.509579 4.461534 26 1 0 5.716246 1.451202 4.367956 27 1 0 5.935775 2.998778 5.288520 28 6 0 3.865280 2.425745 4.754215 29 1 0 3.612524 1.514000 5.362343 30 1 0 3.527664 3.341027 5.312757 31 6 0 3.286890 2.412574 3.383615 32 6 0 3.232991 1.142399 2.617136 33 6 0 2.675291 3.608139 2.847941 34 6 0 2.030539 0.864044 2.006528 35 1 0 4.095411 0.503753 2.577384 36 6 0 1.430207 2.911466 3.127121 37 1 0 2.889838 4.572638 3.272123 38 6 0 1.007487 1.758780 2.349332 39 1 0 1.877690 0.014946 1.366160 40 1 0 0.797775 3.279458 3.917629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123890 0.000000 3 H 1.124742 1.828480 0.000000 4 C 1.520004 2.151146 2.229351 0.000000 5 H 2.152166 3.061267 2.445730 1.122225 0.000000 6 H 2.195106 2.413609 2.712575 1.122539 1.815648 7 C 2.461147 2.843435 3.457884 1.527965 2.178085 8 H 2.481561 2.467989 3.600571 2.145943 3.051554 9 H 3.405161 3.648153 4.349363 2.187527 2.729667 10 C 3.210668 3.862812 4.067929 2.570101 2.669837 11 H 2.860296 3.670590 3.548338 2.698137 2.659267 12 H 3.884274 4.659189 4.583080 2.952687 2.671977 13 C 4.361731 4.776125 5.322414 3.894091 4.170356 14 H 5.101539 5.466353 6.085610 4.355040 4.608255 15 H 4.252601 4.415255 5.297871 4.021652 4.560997 16 C 5.344024 5.869293 6.171196 5.083717 5.166995 17 H 6.346288 6.790395 7.224859 5.997796 6.121182 18 H 5.546656 6.247448 6.241867 5.181821 5.019360 19 C 5.357386 5.811388 6.098503 5.526028 5.690924 20 H 4.380458 4.814975 5.088884 4.758341 4.995314 21 H 5.979390 6.253977 6.792591 6.208041 6.522703 22 C 6.254945 6.848611 6.802649 6.507713 6.468387 23 H 7.307371 7.875713 7.893837 7.468367 7.422666 24 H 6.063658 6.810872 6.515926 6.191710 5.967538 25 C 6.355546 6.892542 6.745880 6.938212 6.938551 26 H 6.588071 6.954169 7.059161 7.264908 7.428861 27 H 7.306555 7.891430 7.597651 7.901840 7.810044 28 C 5.178512 5.771084 5.416677 5.936742 5.909767 29 H 5.271485 5.709117 5.433132 6.266780 6.361456 30 H 5.462537 6.202106 5.515649 6.168500 5.945088 31 C 4.050185 4.669865 4.504445 4.620107 4.668719 32 C 3.733574 4.020313 4.443307 4.374372 4.773011 33 C 3.796207 4.667338 4.188417 3.984653 3.738300 34 C 2.551713 2.697700 3.421862 3.240032 3.856109 35 H 4.680269 4.806860 5.423532 5.311359 5.782324 36 C 2.551468 3.470978 2.792817 3.115934 2.975971 37 H 4.640961 5.595072 4.870357 4.736995 4.271703 38 C 1.484240 2.156315 2.195404 2.319012 2.719667 39 H 2.844951 2.570839 3.822086 3.451711 4.298582 40 H 2.854777 3.831023 2.651045 3.551667 3.215268 6 7 8 9 10 6 H 0.000000 7 C 2.208091 0.000000 8 H 2.693371 1.122428 0.000000 9 H 2.402146 1.121665 1.806060 0.000000 10 C 3.509087 1.524746 2.140057 2.182774 0.000000 11 H 3.793243 2.178443 2.602358 3.105003 1.124612 12 H 3.784462 2.168090 3.066296 2.445026 1.121748 13 C 4.730901 2.530635 2.616359 2.894528 1.526620 14 H 5.020180 2.895305 3.107798 2.815921 2.153351 15 H 4.777849 2.643864 2.238168 3.067452 2.184132 16 C 6.038900 3.904304 3.992350 4.364978 2.579513 17 H 6.877601 4.690235 4.721971 4.957507 3.476495 18 H 6.170652 4.183338 4.533479 4.630141 2.686867 19 C 6.550846 4.545417 4.376220 5.254662 3.366653 20 H 5.796180 3.967142 3.713506 4.841508 2.989238 21 H 7.164520 5.120011 4.743061 5.757467 4.130170 22 C 7.595831 5.724080 5.694951 6.480571 4.403764 23 H 8.536813 6.567594 6.538252 7.218692 5.204829 24 H 7.295736 5.535722 5.720779 6.277757 4.113956 25 C 8.034395 6.389954 6.235158 7.296740 5.248273 26 H 8.315916 6.632931 6.290394 7.530587 5.634869 27 H 9.010502 7.418623 7.321067 8.321642 6.222034 28 C 7.023982 5.680500 5.564444 6.700825 4.718840 29 H 7.294004 6.127755 5.856418 7.195953 5.388070 30 H 7.261779 6.094272 6.154721 7.109827 5.078955 31 C 5.715475 4.220073 4.139228 5.222020 3.256909 32 C 5.358924 3.757333 3.303825 4.728777 3.159445 33 C 5.105515 3.684163 3.994710 4.607003 2.517527 34 C 4.125985 2.759687 2.162350 3.776668 2.715684 35 H 6.240001 4.542335 3.943006 5.412120 3.951674 36 C 4.203628 3.293564 3.524068 4.358503 2.716061 37 H 5.835801 4.534750 4.979798 5.370849 3.280829 38 C 3.315634 2.455707 2.356376 3.575216 2.508914 39 H 4.112004 2.855793 1.904119 3.697816 3.220108 40 H 4.543975 4.092272 4.394455 5.128102 3.646003 11 12 13 14 15 11 H 0.000000 12 H 1.799980 0.000000 13 C 2.177707 2.179666 0.000000 14 H 3.075298 2.394134 1.121420 0.000000 15 H 2.679642 3.096058 1.122043 1.795825 0.000000 16 C 2.716573 2.962341 1.530903 2.148131 2.183826 17 H 3.792344 3.745280 2.167987 2.301053 2.664424 18 H 2.705859 2.679544 2.178936 2.639879 3.096118 19 C 3.044893 4.009067 2.552453 3.446638 2.667522 20 H 2.438596 3.818272 2.579647 3.656910 2.510981 21 H 3.948302 4.864614 3.048782 3.808043 2.818176 22 C 3.855767 4.821235 3.845816 4.673002 4.152723 23 H 4.805362 5.528480 4.431641 5.079442 4.758106 24 H 3.506346 4.310179 3.858302 4.641036 4.418691 25 C 4.467821 5.800137 4.904841 5.871101 5.001297 26 H 4.940317 6.335666 5.109219 6.073149 4.967743 27 H 5.411220 6.669149 5.913643 6.834868 6.082555 28 C 3.739189 5.320968 4.796425 5.869608 4.878572 29 H 4.402723 6.110876 5.486655 6.593652 5.370966 30 H 4.028546 5.492291 5.379367 6.410673 5.637720 31 C 2.320838 3.951927 3.399612 4.495865 3.515517 32 C 2.550024 4.144335 3.002750 4.101977 2.642397 33 C 1.511340 2.877664 3.107035 4.070509 3.627737 34 C 2.288197 3.797241 2.962229 3.966673 2.480460 35 H 3.501737 4.938182 3.408929 4.419713 2.852260 36 C 1.633278 3.260657 3.689067 4.674374 3.946523 37 H 2.397464 3.315832 3.861465 4.699877 4.535414 38 C 1.827345 3.372078 3.423214 4.370859 3.334717 39 H 3.111033 4.330767 3.267908 4.102089 2.483182 40 H 2.604020 4.013102 4.731419 5.678434 5.017770 16 17 18 19 20 16 C 0.000000 17 H 1.121507 0.000000 18 H 1.121708 1.790795 0.000000 19 C 1.521436 2.163699 2.177384 0.000000 20 H 2.152074 3.040262 2.727039 1.124778 0.000000 21 H 2.187078 2.368162 3.071834 1.121858 1.805754 22 C 2.541940 3.035829 2.590575 1.523418 2.156581 23 H 2.963087 3.055435 2.995909 2.209465 3.107796 24 H 2.616500 3.266154 2.191130 2.133958 2.569423 25 C 3.844790 4.438632 3.957576 2.509680 2.576048 26 H 4.151310 4.622300 4.534830 2.654884 2.691409 27 H 4.743397 5.247037 4.699479 3.513381 3.681157 28 C 4.122055 4.995468 4.169112 2.938696 2.410196 29 H 4.975450 5.829730 5.166644 3.686255 3.000855 30 H 4.680487 5.590267 4.462391 3.720948 3.272497 31 C 3.008617 4.020114 3.162927 2.118538 1.281113 32 C 3.029233 3.912622 3.640401 2.128829 1.051410 33 C 2.857375 3.955368 2.573072 2.694861 2.167942 34 C 3.617187 4.528580 4.203722 3.213001 2.200469 35 H 3.230202 3.869206 4.025283 2.071566 1.414871 36 C 3.932632 5.052393 3.852519 3.685254 2.794335 37 H 3.349214 4.349137 2.728642 3.264202 2.998736 38 C 4.126302 5.172161 4.376387 3.940000 2.928154 39 H 4.153191 4.904234 4.894154 3.851273 2.973607 40 H 4.916968 6.037428 4.703227 4.618087 3.744690 21 22 23 24 25 21 H 0.000000 22 C 2.174777 0.000000 23 H 2.487138 1.121584 0.000000 24 H 3.068088 1.122331 1.805266 0.000000 25 C 2.911174 1.522532 2.209708 2.137861 0.000000 26 H 2.619666 2.143107 2.622281 3.051135 1.122134 27 H 3.873440 2.232303 2.534868 2.625772 1.122563 28 C 3.578308 2.460853 3.461493 2.600182 1.520826 29 H 4.100989 3.395392 4.327159 3.697724 2.199995 30 H 4.508708 2.988315 3.919896 2.728528 2.180875 31 C 2.953722 2.383097 3.498954 2.416741 2.334465 32 C 2.501714 3.100254 4.073115 3.495608 3.126542 33 C 3.757679 2.898236 3.928519 2.363706 3.315581 34 C 3.587617 4.329832 5.307507 4.535226 4.448485 35 H 1.933759 3.071087 3.855915 3.775797 3.026671 36 C 4.586422 4.106888 5.199964 3.737879 4.165176 37 H 4.371263 2.994111 3.904018 2.121692 3.427758 38 C 4.599887 4.795395 5.857423 4.679959 4.891703 39 H 3.974254 5.127006 6.014919 5.442230 5.281898 40 H 5.536882 4.802519 5.895429 4.323096 4.654006 26 27 28 29 30 26 H 0.000000 27 H 1.814007 0.000000 28 C 2.127207 2.213775 0.000000 29 H 2.327745 2.758172 1.124716 0.000000 30 H 3.042036 2.432431 1.124142 1.829669 0.000000 31 C 2.791941 3.314949 1.487700 2.197461 2.154434 32 C 3.054060 4.229358 2.571744 2.796121 3.491012 33 C 4.026193 4.118070 2.539292 3.403827 2.621680 34 C 4.416507 5.529867 3.654445 3.766512 4.394084 35 H 2.594401 4.118537 2.913007 3.001629 3.981800 36 C 4.694909 4.997940 2.968659 3.422226 3.059551 37 H 4.351184 3.977515 2.785181 3.774462 2.467362 38 C 5.132432 5.870642 3.794111 3.990535 4.199605 39 H 5.080169 6.384059 4.608837 4.607199 5.418565 40 H 5.266562 5.325145 3.292156 3.623100 3.066345 31 32 33 34 35 31 C 0.000000 32 C 1.484499 0.000000 33 C 1.445813 2.538538 0.000000 34 C 2.423372 1.377032 2.941724 0.000000 35 H 2.224255 1.073879 3.424493 2.172414 0.000000 36 C 1.939576 2.576764 1.453798 2.409993 3.633539 37 H 2.199082 3.509032 1.075276 4.011708 4.300221 38 C 2.587057 2.324761 2.539746 1.401679 3.341014 39 H 3.435780 2.161697 3.967730 1.074430 2.573767 40 H 2.689304 3.491215 2.185711 3.317565 4.513889 36 37 38 39 40 36 C 0.000000 37 H 2.216087 0.000000 38 C 1.453387 3.508929 0.000000 39 H 3.419218 5.042787 2.182851 0.000000 40 H 1.077168 2.542778 2.194537 4.281734 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0657566 0.4804884 0.3941308 Leave Link 202 at Tue Nov 17 14:38:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:38:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 592.986819005 ECS= 6.911149402 EG= 0.789502235 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 600.687470642 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.1273221505 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 Leave Link 301 at Tue Nov 17 14:38:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:38:06 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:38:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:38:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.518520851087260 DIIS: error= 4.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.518520851087260 IErMin= 1 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.87D-04 MaxDP=8.43D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.512574660983091 Delta-E= -0.005946190104 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.512574660983091 IErMin= 2 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.475D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.147D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.86D-04 MaxDP=6.33D-03 DE=-5.95D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.511258727425229 Delta-E= -0.001315933558 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.511258727425229 IErMin= 3 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.142D+00-0.578D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.142D+00-0.576D+00 0.143D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=5.09D-03 DE=-1.32D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.511127667916298 Delta-E= -0.000131059509 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.511127667916298 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.354D-01-0.101D+00-0.902D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.354D-01-0.101D+00-0.900D-01 0.116D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=9.99D-05 MaxDP=2.53D-03 DE=-1.31D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.511098566590363 Delta-E= -0.000029101326 Rises=F Damp=F DIIS: error= 9.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.511098566590363 IErMin= 5 ErrMin= 9.95D-05 ErrMax= 9.95D-05 EMaxC= 1.00D-01 BMatC= 9.68D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.151D+00-0.172D+00-0.103D+01 0.209D+01 Coeff: -0.418D-01 0.151D+00-0.172D+00-0.103D+01 0.209D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=3.46D-03 DE=-2.91D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.511078719285820 Delta-E= -0.000019847305 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.511078719285820 IErMin= 6 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 9.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.637D-01 0.141D+00 0.542D-01-0.618D+00 0.147D+01 Coeff: 0.160D-01-0.637D-01 0.141D+00 0.542D-01-0.618D+00 0.147D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=1.36D-03 DE=-1.98D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.511074034455078 Delta-E= -0.000004684831 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.511074034455078 IErMin= 7 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 9.97D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-02-0.205D-01 0.407D-01 0.299D-01-0.139D+00-0.503D+00 Coeff-Com: 0.159D+01 Coeff: 0.543D-02-0.205D-01 0.407D-01 0.299D-01-0.139D+00-0.503D+00 Coeff: 0.159D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=1.02D-03 DE=-4.68D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.511071822800318 Delta-E= -0.000002211655 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.511071822800318 IErMin= 8 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.212D-03 0.371D-03-0.487D-02 0.485D-01-0.148D+00 Coeff-Com: -0.358D+00 0.146D+01 Coeff: -0.127D-03 0.212D-03 0.371D-03-0.487D-02 0.485D-01-0.148D+00 Coeff: -0.358D+00 0.146D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=5.10D-04 DE=-2.21D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.511071102655706 Delta-E= -0.000000720145 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.511071102655706 IErMin= 9 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04 0.150D-03 0.287D-03-0.503D-02 0.178D-01 0.363D-01 Coeff-Com: -0.215D+00-0.207D+00 0.137D+01 Coeff: -0.384D-04 0.150D-03 0.287D-03-0.503D-02 0.178D-01 0.363D-01 Coeff: -0.215D+00-0.207D+00 0.137D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.61D-04 DE=-7.20D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.511070896730416 Delta-E= -0.000000205925 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.511070896730416 IErMin=10 ErrMin= 7.23D-06 ErrMax= 7.23D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-03 0.156D-02-0.225D-02-0.570D-02 0.150D-01-0.910D-02 Coeff-Com: 0.482D-01-0.170D+00-0.213D+00 0.134D+01 Coeff: -0.442D-03 0.156D-02-0.225D-02-0.570D-02 0.150D-01-0.910D-02 Coeff: 0.482D-01-0.170D+00-0.213D+00 0.134D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=6.92D-06 MaxDP=1.04D-04 DE=-2.06D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.511070854959485 Delta-E= -0.000000041771 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.511070854959485 IErMin=11 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-04 0.339D-03-0.596D-03-0.203D-02 0.412D-02 0.828D-03 Coeff-Com: -0.478D-04 0.386D-01-0.100D+00-0.289D+00 0.135D+01 Coeff: -0.835D-04 0.339D-03-0.596D-03-0.203D-02 0.412D-02 0.828D-03 Coeff: -0.478D-04 0.386D-01-0.100D+00-0.289D+00 0.135D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.88D-05 DE=-4.18D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.511070848004238 Delta-E= -0.000000006955 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.511070848004238 IErMin=12 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 9.91D-11 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.343D-04 0.103D-03-0.535D-03 0.326D-03-0.136D-02 Coeff-Com: 0.416D-02-0.244D-02 0.205D-01-0.811D-02-0.456D+00 0.144D+01 Coeff: -0.175D-04 0.343D-04 0.103D-03-0.535D-03 0.326D-03-0.136D-02 Coeff: 0.416D-02-0.244D-02 0.205D-01-0.811D-02-0.456D+00 0.144D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=9.48D-07 MaxDP=1.70D-05 DE=-6.96D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.511070846590201 Delta-E= -0.000000001414 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.511070846590201 IErMin=13 ErrMin= 6.63D-07 ErrMax= 6.63D-07 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 9.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-05-0.574D-06-0.639D-04 0.461D-03-0.710D-03 0.242D-04 Coeff-Com: -0.100D-02 0.959D-03 0.567D-03 0.495D-02 0.441D-01-0.570D+00 Coeff-Com: 0.152D+01 Coeff: 0.134D-05-0.574D-06-0.639D-04 0.461D-03-0.710D-03 0.242D-04 Coeff: -0.100D-02 0.959D-03 0.567D-03 0.495D-02 0.441D-01-0.570D+00 Coeff: 0.152D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=9.66D-06 DE=-1.41D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.511070846174221 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.511070846174221 IErMin=14 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.366D-04-0.648D-04-0.334D-04 0.215D-03-0.588D-03 Coeff-Com: 0.720D-03-0.215D-03 0.112D-02 0.391D-02 0.195D-02 0.615D-02 Coeff-Com: -0.538D+00 0.152D+01 Coeff: -0.105D-04 0.366D-04-0.648D-04-0.334D-04 0.215D-03-0.588D-03 Coeff: 0.720D-03-0.215D-03 0.112D-02 0.391D-02 0.195D-02 0.615D-02 Coeff: -0.538D+00 0.152D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=5.35D-06 DE=-4.16D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.511070846021426 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.511070846021426 IErMin=15 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 8.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-05-0.151D-04 0.321D-04-0.340D-05-0.823D-04 0.843D-04 Coeff-Com: -0.334D-04-0.460D-03 0.161D-03 0.902D-03 0.533D-02 0.249D-01 Coeff-Com: -0.760D-01-0.521D+00 0.157D+01 Coeff: 0.403D-05-0.151D-04 0.321D-04-0.340D-05-0.823D-04 0.843D-04 Coeff: -0.334D-04-0.460D-03 0.161D-03 0.902D-03 0.533D-02 0.249D-01 Coeff: -0.760D-01-0.521D+00 0.157D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.54D-06 DE=-1.53D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.511070845965151 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.511070845965151 IErMin=16 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-06 0.248D-05-0.420D-05 0.141D-04 0.237D-04 0.424D-04 Coeff-Com: -0.396D-03 0.285D-03 0.785D-03-0.336D-03-0.356D-02 0.116D-01 Coeff-Com: 0.245D-01-0.118D+00-0.389D+00 0.147D+01 Coeff: -0.863D-06 0.248D-05-0.420D-05 0.141D-04 0.237D-04 0.424D-04 Coeff: -0.396D-03 0.285D-03 0.785D-03-0.336D-03-0.356D-02 0.116D-01 Coeff: 0.245D-01-0.118D+00-0.389D+00 0.147D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.01D-06 DE=-5.63D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.511070845946506 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.511070845946506 IErMin=17 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-05-0.173D-04 0.329D-04 0.471D-05-0.753D-04 0.372D-04 Coeff-Com: 0.142D-03-0.112D-03-0.272D-03-0.427D-04 0.653D-03 0.371D-03 Coeff-Com: 0.133D-01 0.195D-01-0.145D+00-0.289D+00 0.140D+01 Coeff: 0.466D-05-0.173D-04 0.329D-04 0.471D-05-0.753D-04 0.372D-04 Coeff: 0.142D-03-0.112D-03-0.272D-03-0.427D-04 0.653D-03 0.371D-03 Coeff: 0.133D-01 0.195D-01-0.145D+00-0.289D+00 0.140D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=9.85D-07 DE=-1.86D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.511070845943777 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.511070845943777 IErMin=18 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 6.32D-14 BMatP= 2.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-06 0.319D-05-0.288D-05-0.275D-04 0.573D-04-0.333D-04 Coeff-Com: -0.398D-05 0.252D-04-0.603D-04 0.893D-04-0.537D-03-0.723D-04 Coeff-Com: 0.677D-02-0.399D-03 0.222D-01-0.105D+00-0.252D+00 0.133D+01 Coeff: -0.980D-06 0.319D-05-0.288D-05-0.275D-04 0.573D-04-0.333D-04 Coeff: -0.398D-05 0.252D-04-0.603D-04 0.893D-04-0.537D-03-0.723D-04 Coeff: 0.677D-02-0.399D-03 0.222D-01-0.105D+00-0.252D+00 0.133D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=3.67D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.511070845940367 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.511070845940367 IErMin=19 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 6.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-06-0.739D-06 0.130D-05 0.130D-05-0.528D-05 0.541D-05 Coeff-Com: 0.247D-05 0.887D-05-0.676D-05-0.132D-03 0.174D-03-0.433D-03 Coeff-Com: -0.492D-03 0.485D-02-0.169D-02 0.218D-01-0.376D-01-0.360D+00 Coeff-Com: 0.137D+01 Coeff: 0.224D-06-0.739D-06 0.130D-05 0.130D-05-0.528D-05 0.541D-05 Coeff: 0.247D-05 0.887D-05-0.676D-05-0.132D-03 0.174D-03-0.433D-03 Coeff: -0.492D-03 0.485D-02-0.169D-02 0.218D-01-0.376D-01-0.360D+00 Coeff: 0.137D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=1.49D-07 DE=-3.41D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=8.72D-09 MaxDP=1.49D-07 DE=-3.41D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.511070845940 A.U. after 20 cycles Convg = 0.8716D-08 -V/T = 1.0035 KE=-1.447760863909D+02 PE=-1.171167473598D+03 EE= 6.283273086843D+02 Leave Link 502 at Tue Nov 17 14:38:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:38:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:38:07 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.9806988603 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:38:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.705D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:38:08 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:38:08 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.902828865819 Leave Link 401 at Tue Nov 17 14:38:09 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:38:10 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000243 CU -0.000512 UV -0.000339 TOTAL -230.557761 ITN= 1 MaxIt= 64 E= -230.5566659664 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5580175698 DE=-1.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5582014808 DE=-1.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5582299240 DE=-2.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5582368916 DE=-6.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5582368231 DE= 6.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5582361446 DE= 6.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5582351000 DE= 1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5582343735 DE= 7.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5582338096 DE= 5.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5582334476 DE= 3.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5582332026 DE= 2.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5582330496 DE= 1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5582329518 DE= 9.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5582328919 DE= 5.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5582328550 DE= 3.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5582328329 DE= 2.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5582328198 DE= 1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5582328122 DE= 7.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5715531560 ( 9) 0.7794308 ( 1) 0.3916926 ( 22)-0.2359267 ( 20) 0.1823334 ( 64)-0.1331189 ( 14)-0.1057218 ( 2)-0.0971658 ( 23)-0.0967646 ( 6) 0.0961139 ( 38) 0.0836342 ( 5) 0.0831820 ( 152)-0.0724264 ( 78) 0.0722680 ( 7)-0.0711443 ( 4)-0.0704900 ( 21)-0.0671090 ( 131) 0.0634771 ( 53) 0.0593173 ( 13)-0.0591881 ( 11)-0.0590133 ( 68)-0.0583621 ( 47) 0.0481506 ( 96) 0.0412268 ( 106)-0.0386066 ( 19) 0.0385926 ( 45)-0.0380488 ( 26)-0.0358448 ( 109) 0.0351565 ( 48) 0.0345541 ( 52) 0.0318355 ( 101)-0.0316794 ( 108) 0.0295591 ( 69)-0.0293911 ( 81) 0.0286284 ( 28)-0.0280657 ( 128)-0.0274743 ( 30)-0.0266630 ( 17)-0.0259185 ( 77)-0.0258482 ( 73) 0.0246296 ( 166)-0.0239177 ( 43) 0.0235469 ( 105) 0.0230686 ( 37)-0.0228281 ( 154)-0.0224383 ( 168) 0.0223295 ( 41)-0.0220925 ( 56) 0.0215272 ( 36)-0.0208459 ( 46)-0.0202532 ( ( 2) EIGENVALUE -230.5582328080 ( 1) 0.7529960 ( 9)-0.3929688 ( 14)-0.2287686 ( 5) 0.2208829 ( 13)-0.1710131 ( 4)-0.1461473 ( 11)-0.1335782 ( 20)-0.1068741 ( 47) 0.0978813 ( 22) 0.0858895 ( 52) 0.0743811 ( 17)-0.0714329 ( 64) 0.0703512 ( 30)-0.0630427 ( 101)-0.0609925 ( 69)-0.0588646 ( 28)-0.0559628 ( 23) 0.0513915 ( 41)-0.0509108 ( 37)-0.0505754 ( 73) 0.0444595 ( 38)-0.0424320 ( 67) 0.0414954 ( 78)-0.0405702 ( 6)-0.0391772 ( 58)-0.0390271 ( 7) 0.0384100 ( 32) 0.0371338 ( 152) 0.0370693 ( 125) 0.0347058 ( 88) 0.0346709 ( 57)-0.0334837 ( 59)-0.0331208 ( 131)-0.0313945 ( 49) 0.0313596 ( 80)-0.0309349 ( 68) 0.0304200 ( 53)-0.0300940 ( 2) 0.0292571 ( 21) 0.0292427 ( 65)-0.0284697 ( 24)-0.0266039 ( 55)-0.0244643 ( 29)-0.0243503 ( 91)-0.0236742 ( 160) 0.0230233 ( 3)-0.0221992 ( 162) 0.0216683 ( 12)-0.0214888 ( 106) 0.0213805 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193301D+01 2 0.371475D-02 0.164676D+01 3 0.548936D-03 -0.175694D+00 0.174347D+01 4 -0.372783D-01 0.215376D+00 0.227817D+00 0.167345D+00 5 0.387317D-01 0.802065D+00 0.288663D+00 0.128013D+00 0.432676D+00 6 0.317544D-03 0.767425D-01 -0.415176D-01 0.773972D-03 0.249754D-01 6 6 0.767338D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192296D+01 2 -0.371549D-02 0.114922D+01 3 -0.548869D-03 0.175694D+00 0.181353D+01 4 0.372784D-01 -0.215376D+00 -0.227816D+00 0.144831D+00 5 -0.387318D-01 -0.802067D+00 -0.288662D+00 -0.128013D+00 0.882889D+00 6 -0.317643D-03 -0.767427D-01 0.415174D-01 -0.773431D-03 -0.249753D-01 6 6 0.865624D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192799D+01 2 -0.370397D-06 0.139799D+01 3 0.332123D-07 -0.446253D-07 0.177850D+01 4 0.740810D-07 0.161758D-07 0.567557D-06 0.156088D+00 5 -0.778862D-07 -0.102985D-05 0.366135D-06 0.201907D-06 0.657783D+00 6 -0.492512D-07 -0.990818D-07 -0.669292D-07 0.270524D-06 0.724727D-07 6 6 0.816481D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:43:26 2009, MaxMem= 104857600 cpu: 315.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:43:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:43:27 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0133203 Derivative Coupling 0.0016113045 0.0048732015 -0.0087994301 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0111690098 -0.0013752449 0.0021282593 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0196119252 -0.0257784887 0.0081524728 0.0207327457 0.0104244225 0.0113737753 -0.0228709900 0.0336713939 -0.0365256196 -0.0330649266 0.0018311609 -0.0006784137 -0.0010183686 -0.0020908497 -0.0002170877 0.0546482181 0.0246090686 0.0454931595 -0.0014748356 0.0002411431 -0.0019842443 0.0091693452 -0.0381334329 -0.0266571997 -0.0005845039 0.0003112530 -0.0001141481 0.0036329463 -0.0085836272 0.0078284764 Unscaled Gradient Difference -0.0010743440 -0.0061694762 0.0032908816 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0143833756 -0.0091362657 0.0093016157 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0893728643 0.0999350566 0.0622177201 -0.0477314980 -0.0546291482 -0.0606054634 0.0987111509 0.0249129448 -0.0471095790 0.0683212103 -0.0301775129 0.0152307648 0.0067714137 0.0098603016 -0.0172313200 -0.0100605168 -0.0791579761 0.0041242964 0.0036172810 -0.0019815936 -0.0007496984 -0.0313984470 0.0555589111 0.0231527381 0.0014540894 -0.0001480560 0.0000793454 0.0151459002 -0.0088671855 0.0082986988 Gradient of iOther State 0.0007091737 0.0061581752 -0.0074806874 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0091758598 0.0012494702 0.0013674586 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0128617843 -0.0254122702 -0.0110710626 0.0109128297 0.0067682206 0.0102362710 -0.0365445786 0.0118759826 -0.0081192404 -0.0223885611 0.0106969417 0.0024078350 -0.0014930710 -0.0024700674 0.0037165426 0.0340939806 0.0247601363 0.0224446037 0.0001551627 0.0011235387 -0.0021141054 0.0111920386 -0.0310936378 -0.0152468795 -0.0005509135 0.0002197054 0.0000627389 0.0002280144 -0.0038761956 0.0037965255 Gradient of iVec State. -0.0003651703 -0.0000113010 -0.0041898058 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0235592354 -0.0078867954 0.0106690743 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0765110800 0.0745227864 0.0511466575 -0.0368186683 -0.0478609275 -0.0503691924 0.0621665723 0.0367889275 -0.0552288194 0.0459326492 -0.0194805713 0.0176385998 0.0052783427 0.0073902342 -0.0135147774 0.0240334638 -0.0543978397 0.0265689002 0.0037724438 -0.0008580548 -0.0028638038 -0.0202064084 0.0244652733 0.0079058585 0.0009031759 0.0000716494 0.0001420843 0.0153739147 -0.0127433811 0.0120952242 The angle between DerCp and UGrDif has cos=-0.326 and it is: 1.903 rad or :109.03 degrees. The length**2 of DerCp is:0.0142 and GrDif is:0.0614 But the length of DerCp is:0.1191 and GrDif is:0.2479 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1191) and UGrDif(L=0.2479) is 109.03 degs Angle of Force (L=0.1954) and UGrDif(L=0.2479) is 17.45 degs Angle of Force (L=0.1954) and DerCp (L=0.1191) is 92.81 degs Projected Gradient of iVec State. -0.0002512531 0.0027491686 -0.0026806293 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0062884784 0.0003330647 0.0019502861 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0068592407 0.0042430510 -0.0042470653 -0.0073007091 -0.0076791125 -0.0056996887 -0.0084988666 -0.0000146537 0.0013108046 0.0053113749 0.0046048480 0.0053643497 0.0001660546 0.0002382579 0.0008452011 0.0060756586 -0.0007447257 0.0012786795 0.0014891094 0.0006653615 -0.0012893286 0.0013600831 -0.0031601704 0.0015711965 -0.0000187069 0.0000444521 0.0001313365 0.0010964927 -0.0012795417 0.0014648579 Projected Ivec Gradient: RMS= 0.00204 MAX= 0.00850 Leave Link 1003 at Tue Nov 17 14:44:48 2009, MaxMem= 104857600 cpu: 81.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.076511080 RMS 0.017835028 Leave Link 716 at Tue Nov 17 14:44:48 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:44:49 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.510713556 ECS= 2.221145266 EG= 0.228993886 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.960852708 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.2452745428 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 Leave Link 301 at Tue Nov 17 14:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:44:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.220414636620944 DIIS: error= 3.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.220414636620944 IErMin= 1 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.40D-03 MaxDP=8.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218702230806088 Delta-E= -0.001712405815 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218702230806088 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.583D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.574D+00 0.157D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=6.29D-03 DE=-1.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218266860065626 Delta-E= -0.000435370740 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218266860065626 IErMin= 3 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 7.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.259D+00-0.819D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.818D+00 0.156D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=1.79D-03 DE=-4.35D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218240907225209 Delta-E= -0.000025952840 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218240907225209 IErMin= 4 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D+00 0.563D+00-0.122D+01 0.183D+01 Coeff: -0.174D+00 0.563D+00-0.122D+01 0.183D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=8.08D-04 DE=-2.60D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218237545948938 Delta-E= -0.000003361276 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218237545948938 IErMin= 5 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-01-0.191D+00 0.440D+00-0.880D+00 0.157D+01 Coeff: 0.579D-01-0.191D+00 0.440D+00-0.880D+00 0.157D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.53D-05 MaxDP=3.59D-04 DE=-3.36D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218236543536804 Delta-E= -0.000001002412 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218236543536804 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.148D+00-0.343D+00 0.758D+00-0.208D+01 0.256D+01 Coeff: -0.452D-01 0.148D+00-0.343D+00 0.758D+00-0.208D+01 0.256D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.80D-05 MaxDP=4.67D-04 DE=-1.00D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218235570956566 Delta-E= -0.000000972580 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218235570956566 IErMin= 7 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-02 0.259D-01-0.390D-01-0.954D-01 0.108D+01-0.253D+01 Coeff-Com: 0.257D+01 Coeff: -0.853D-02 0.259D-01-0.390D-01-0.954D-01 0.108D+01-0.253D+01 Coeff: 0.257D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.82D-05 MaxDP=5.16D-04 DE=-9.73D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218234911208555 Delta-E= -0.000000659748 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218234911208555 IErMin= 8 ErrMin= 8.33D-06 ErrMax= 8.33D-06 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.790D-02-0.194D-01 0.820D-01-0.380D+00 0.875D+00 Coeff-Com: -0.149D+01 0.193D+01 Coeff: -0.249D-02 0.790D-02-0.194D-01 0.820D-01-0.380D+00 0.875D+00 Coeff: -0.149D+01 0.193D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=3.13D-04 DE=-6.60D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218234719799298 Delta-E= -0.000000191409 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218234719799298 IErMin= 9 ErrMin= 3.19D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 9.63D-10 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-03-0.276D-02 0.669D-02-0.207D-01 0.896D-01-0.175D+00 Coeff-Com: 0.243D+00-0.718D+00 0.158D+01 Coeff: 0.863D-03-0.276D-02 0.669D-02-0.207D-01 0.896D-01-0.175D+00 Coeff: 0.243D+00-0.718D+00 0.158D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=1.45D-04 DE=-1.91D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218234689406614 Delta-E= -0.000000030393 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218234689406614 IErMin=10 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 9.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.976D-04-0.472D-03 0.656D-02-0.578D-01 0.129D+00 Coeff-Com: -0.140D+00 0.185D+00-0.547D+00 0.142D+01 Coeff: -0.215D-04 0.976D-04-0.472D-03 0.656D-02-0.578D-01 0.129D+00 Coeff: -0.140D+00 0.185D+00-0.547D+00 0.142D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=3.73D-05 DE=-3.04D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218234687298065 Delta-E= -0.000000002109 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218234687298065 IErMin=11 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-06 0.202D-04-0.221D-03 0.614D-04 0.891D-02-0.247D-01 Coeff-Com: 0.353D-01-0.558D-01 0.143D+00-0.550D+00 0.144D+01 Coeff: -0.208D-06 0.202D-04-0.221D-03 0.614D-04 0.891D-02-0.247D-01 Coeff: 0.353D-01-0.558D-01 0.143D+00-0.550D+00 0.144D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=7.92D-06 DE=-2.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218234687138676 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218234687138676 IErMin=12 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-06-0.630D-05 0.555D-04 0.357D-04-0.430D-02 0.107D-01 Coeff-Com: -0.133D-01 0.212D-01-0.561D-01 0.211D+00-0.731D+00 0.156D+01 Coeff: 0.272D-06-0.630D-05 0.555D-04 0.357D-04-0.430D-02 0.107D-01 Coeff: -0.133D-01 0.212D-01-0.561D-01 0.211D+00-0.731D+00 0.156D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.26D-06 DE=-1.59D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218234687121708 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218234687121708 IErMin=13 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04-0.493D-04 0.745D-04-0.118D-03 0.263D-02-0.592D-02 Coeff-Com: 0.729D-02-0.122D-01 0.317D-01-0.117D+00 0.407D+00-0.110D+01 Coeff-Com: 0.179D+01 Coeff: 0.167D-04-0.493D-04 0.745D-04-0.118D-03 0.263D-02-0.592D-02 Coeff: 0.729D-02-0.122D-01 0.317D-01-0.117D+00 0.407D+00-0.110D+01 Coeff: 0.179D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.06D-06 DE=-1.70D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.218234687119235 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.218234687119235 IErMin=14 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 1.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-05 0.476D-05-0.137D-05-0.101D-04-0.103D-02 0.209D-02 Coeff-Com: -0.246D-02 0.437D-02-0.113D-01 0.436D-01-0.154D+00 0.457D+00 Coeff-Com: -0.957D+00 0.162D+01 Coeff: -0.193D-05 0.476D-05-0.137D-05-0.101D-04-0.103D-02 0.209D-02 Coeff: -0.246D-02 0.437D-02-0.113D-01 0.436D-01-0.154D+00 0.457D+00 Coeff: -0.957D+00 0.162D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=3.88D-07 DE=-2.47D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.218234687119121 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.45D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.218234687119121 IErMin=15 ErrMin= 6.45D-09 ErrMax= 6.45D-09 EMaxC= 1.00D-01 BMatC= 1.64D-15 BMatP= 1.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-05-0.120D-04 0.243D-04-0.239D-04 0.247D-03-0.319D-03 Coeff-Com: 0.297D-03-0.777D-03 0.206D-02-0.873D-02 0.329D-01-0.108D+00 Coeff-Com: 0.261D+00-0.758D+00 0.158D+01 Coeff: 0.382D-05-0.120D-04 0.243D-04-0.239D-04 0.247D-03-0.319D-03 Coeff: 0.297D-03-0.777D-03 0.206D-02-0.873D-02 0.329D-01-0.108D+00 Coeff: 0.261D+00-0.758D+00 0.158D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.26D-07 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.218234687119079 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.42D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.218234687119079 IErMin=16 ErrMin= 1.42D-09 ErrMax= 1.42D-09 EMaxC= 1.00D-01 BMatC= 1.12D-16 BMatP= 1.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.00D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.866D-07 0.254D-06-0.735D-05-0.401D-04 0.160D-04 0.329D-05 Coeff-Com: 0.130D-03-0.354D-03 0.177D-02-0.738D-02 0.269D-01-0.700D-01 Coeff-Com: 0.276D+00-0.804D+00 0.158D+01 Coeff: -0.866D-07 0.254D-06-0.735D-05-0.401D-04 0.160D-04 0.329D-05 Coeff: 0.130D-03-0.354D-03 0.177D-02-0.738D-02 0.269D-01-0.700D-01 Coeff: 0.276D+00-0.804D+00 0.158D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.47D-09 MaxDP=2.64D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=2.47D-09 MaxDP=2.64D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218234687119 A.U. after 17 cycles Convg = 0.2468D-08 -V/T = 1.0044 KE=-4.947133872547D+01 PE=-1.701146935565D+02 EE= 9.955899242626D+01 Leave Link 502 at Tue Nov 17 14:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:44:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.218234687119 ONIOM: gridpoint 2 method: high system: model energy: -230.558232807993 ONIOM: gridpoint 3 method: low system: real energy: 0.511070845940 ONIOM: extrapolated energy = -230.265396649172 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1195) and UGrDif(L=0.2483) is 108.06 degs Angle of Force (L=0.1971) and UGrDif(L=0.2483) is 17.21 degs Angle of Force (L=0.1971) and DerCp (L=0.1195) is 91.94 degs Conical Intersection: SCoef= 0.10728793 EDif= -0.01332035 (' Scaled Projected Gradient of iVec State. ') -0.0002611183 0.0015281093 -0.0017038645 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0056648580 -0.0004566360 0.0021233021 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0047438452 0.0145227274 0.0031241550 -0.0122753109 -0.0134016974 -0.0120487305 0.0018326277 0.0026791238 -0.0037236547 0.0124244337 0.0014350613 0.0069646970 0.0008759817 0.0012706994 -0.0009675053 0.0051371410 -0.0090159947 0.0018119612 0.0018663151 0.0004574833 -0.0013725159 -0.0020216556 0.0031824508 0.0032979590 0.0001329421 0.0000295618 0.0001394315 0.0026973468 -0.0022308892 0.0023547651 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:44:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261118 -0.001528109 0.001703865 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.005664858 0.000456636 -0.002123302 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.004743845 -0.014522727 -0.003124155 32 6 0.012275311 0.013401697 0.012048730 33 6 -0.001832628 -0.002679124 0.003723655 34 6 -0.012424434 -0.001435061 -0.006964697 35 1 -0.000875982 -0.001270699 0.000967505 36 6 -0.005137141 0.009015995 -0.001811961 37 1 -0.001866315 -0.000457483 0.001372516 38 6 0.002021656 -0.003182451 -0.003297959 39 1 -0.000132942 -0.000029562 -0.000139432 40 1 -0.002697347 0.002230889 -0.002354765 ------------------------------------------------------------------- Cartesian Forces: Max 0.014522727 RMS 0.003099552 Leave Link 716 at Tue Nov 17 14:44:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014717762 RMS 0.001831130 Search for a local minimum. Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.00420 0.00525 0.00533 0.00551 0.00779 Eigenvalues --- 0.00822 0.01010 0.01018 0.01247 0.01525 Eigenvalues --- 0.01888 0.02046 0.02159 0.02196 0.02278 Eigenvalues --- 0.02507 0.02997 0.03353 0.03577 0.03621 Eigenvalues --- 0.03680 0.03814 0.03992 0.04113 0.04539 Eigenvalues --- 0.04732 0.04936 0.04955 0.04987 0.05029 Eigenvalues --- 0.05136 0.05303 0.05621 0.05976 0.06560 Eigenvalues --- 0.06916 0.07496 0.07549 0.07588 0.07668 Eigenvalues --- 0.07970 0.08098 0.08199 0.08338 0.08468 Eigenvalues --- 0.08542 0.08583 0.08724 0.08812 0.09010 Eigenvalues --- 0.11679 0.11763 0.11969 0.12236 0.12313 Eigenvalues --- 0.12368 0.12539 0.13333 0.13658 0.15624 Eigenvalues --- 0.15988 0.16049 0.16621 0.17878 0.20103 Eigenvalues --- 0.20795 0.21805 0.21880 0.21914 0.21938 Eigenvalues --- 0.23412 0.23834 0.24148 0.29299 0.29933 Eigenvalues --- 0.30087 0.30347 0.30412 0.30570 0.30617 Eigenvalues --- 0.30677 0.30767 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33912 0.34749 0.35260 Eigenvalues --- 0.36481 0.36490 0.36523 0.36575 0.40237 Eigenvalues --- 0.43022 0.49316 0.61252 1.488521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 78.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02663574 RMS(Int)= 0.00032184 Iteration 2 RMS(Cart)= 0.00057674 RMS(Int)= 0.00013054 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12384 0.00000 0.00000 0.00001 0.00001 2.12385 R2 2.12545 0.00000 0.00000 -0.00001 -0.00001 2.12545 R3 2.87239 -0.00021 0.00000 -0.00078 -0.00074 2.87165 R4 2.80481 -0.00065 0.00000 -0.00078 -0.00070 2.80410 R5 2.12070 0.00000 0.00000 -0.00001 -0.00001 2.12069 R6 2.12129 0.00000 0.00000 0.00001 0.00001 2.12130 R7 2.88744 0.00006 0.00000 0.00016 0.00011 2.88755 R8 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R9 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 R10 2.88135 0.00006 0.00000 0.00058 0.00052 2.88187 R11 2.12521 0.00000 0.00000 0.00000 0.00000 2.12520 R12 2.11980 0.00000 0.00000 -0.00001 -0.00001 2.11979 R13 2.88489 0.00014 0.00000 0.00048 0.00042 2.88532 R14 2.11918 0.00000 0.00000 -0.00001 -0.00001 2.11917 R15 2.12035 0.00000 0.00000 0.00001 0.00001 2.12036 R16 2.89299 0.00012 0.00000 0.00068 0.00061 2.89360 R17 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 R18 2.11972 0.00000 0.00000 -0.00001 -0.00001 2.11971 R19 2.87510 0.00022 0.00000 0.00074 0.00069 2.87579 R20 2.12552 0.00000 0.00000 0.00000 0.00000 2.12552 R21 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 R22 2.87884 0.00006 0.00000 0.00047 0.00043 2.87927 R23 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 R24 2.12090 0.00000 0.00000 0.00001 0.00001 2.12091 R25 2.87717 0.00019 0.00000 0.00062 0.00059 2.87776 R26 2.12053 0.00000 0.00000 -0.00001 -0.00001 2.12051 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.87394 -0.00010 0.00000 0.00014 0.00021 2.87415 R29 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12432 0.00000 0.00000 0.00001 0.00001 2.12433 R31 2.81135 0.00006 0.00000 0.00009 0.00015 2.81149 R32 2.80530 -0.01132 0.00000 -0.01729 -0.01744 2.78785 R33 2.73219 0.00680 0.00000 -0.01249 -0.01251 2.71968 R34 2.60221 0.01472 0.00000 0.00744 0.00740 2.60961 R35 2.02934 0.00002 0.00000 0.00025 0.00025 2.02959 R36 2.74728 0.00068 0.00000 -0.00353 -0.00348 2.74380 R37 2.03198 -0.00024 0.00000 -0.00061 -0.00061 2.03136 R38 2.64879 -0.00063 0.00000 -0.00856 -0.00842 2.64037 R39 2.03038 0.00013 0.00000 0.00013 0.00013 2.03051 R40 2.74650 0.00319 0.00000 -0.00568 -0.00551 2.74099 R41 2.03555 0.00062 0.00000 0.00087 0.00087 2.03643 A1 1.89910 0.00004 0.00000 0.00143 0.00143 1.90053 A2 1.88437 0.00022 0.00000 0.00162 0.00157 1.88593 A3 1.93346 0.00009 0.00000 0.00142 0.00136 1.93482 A4 1.99090 -0.00039 0.00000 0.00249 0.00248 1.99338 A5 1.98764 -0.00027 0.00000 0.00267 0.00266 1.99030 A6 1.76357 0.00036 0.00000 -0.01016 -0.01006 1.75351 A7 1.88736 -0.00057 0.00000 -0.00194 -0.00190 1.88545 A8 1.94519 -0.00019 0.00000 0.00580 0.00582 1.95101 A9 1.87970 0.00125 0.00000 -0.00910 -0.00921 1.87049 A10 1.88434 0.00021 0.00000 0.00089 0.00087 1.88522 A11 1.91275 -0.00016 0.00000 0.00054 0.00051 1.91326 A12 1.95346 -0.00056 0.00000 0.00364 0.00371 1.95717 A13 1.86985 0.00017 0.00000 -0.00538 -0.00536 1.86448 A14 1.92611 -0.00061 0.00000 0.00361 0.00369 1.92980 A15 2.00162 0.00076 0.00000 0.00377 0.00356 2.00518 A16 1.87070 0.00011 0.00000 -0.00048 -0.00050 1.87020 A17 1.86579 -0.00041 0.00000 -0.00549 -0.00541 1.86038 A18 1.92348 -0.00004 0.00000 0.00307 0.00308 1.92656 A19 1.91461 0.00009 0.00000 0.00092 0.00088 1.91549 A20 1.90357 0.00025 0.00000 0.00135 0.00132 1.90489 A21 1.95587 -0.00056 0.00000 -0.00464 -0.00453 1.95134 A22 1.85889 -0.00009 0.00000 0.00050 0.00052 1.85941 A23 1.91141 0.00054 0.00000 -0.00094 -0.00102 1.91039 A24 1.91696 -0.00020 0.00000 0.00309 0.00310 1.92006 A25 1.88210 -0.00071 0.00000 -0.00063 -0.00051 1.88160 A26 1.92271 0.00000 0.00000 -0.00064 -0.00060 1.92211 A27 2.00813 0.00117 0.00000 0.00254 0.00227 2.01040 A28 1.85616 0.00018 0.00000 -0.00041 -0.00045 1.85571 A29 1.87035 -0.00026 0.00000 -0.00189 -0.00181 1.86853 A30 1.91721 -0.00046 0.00000 0.00074 0.00083 1.91804 A31 1.89649 -0.00028 0.00000 -0.00134 -0.00127 1.89522 A32 1.91096 -0.00030 0.00000 0.00013 0.00018 1.91113 A33 1.98073 0.00095 0.00000 0.00345 0.00325 1.98398 A34 1.84899 0.00015 0.00000 -0.00116 -0.00119 1.84780 A35 1.90179 -0.00065 0.00000 -0.00056 -0.00046 1.90133 A36 1.92006 0.00009 0.00000 -0.00084 -0.00083 1.91923 A37 1.88308 0.00032 0.00000 0.00125 0.00122 1.88430 A38 1.93312 -0.00042 0.00000 0.00009 0.00013 1.93325 A39 1.97565 0.00017 0.00000 -0.00274 -0.00277 1.97289 A40 1.86717 0.00002 0.00000 0.00065 0.00065 1.86782 A41 1.88677 -0.00004 0.00000 0.00156 0.00156 1.88832 A42 1.91402 -0.00005 0.00000 -0.00055 -0.00053 1.91349 A43 1.96199 -0.00009 0.00000 -0.00041 -0.00040 1.96159 A44 1.85943 -0.00017 0.00000 -0.00230 -0.00227 1.85715 A45 1.93666 0.00047 0.00000 0.00557 0.00551 1.94217 A46 1.86972 0.00006 0.00000 -0.00114 -0.00115 1.86857 A47 1.96342 -0.00052 0.00000 -0.00081 -0.00076 1.96266 A48 1.86552 0.00027 0.00000 -0.00137 -0.00139 1.86413 A49 1.87258 -0.00039 0.00000 -0.00167 -0.00165 1.87093 A50 1.99435 -0.00048 0.00000 0.00212 0.00212 1.99647 A51 1.88353 0.00150 0.00000 0.00017 0.00013 1.88366 A52 1.88194 0.00024 0.00000 -0.00101 -0.00102 1.88092 A53 1.85375 -0.00043 0.00000 -0.00168 -0.00167 1.85208 A54 1.97019 -0.00048 0.00000 0.00162 0.00162 1.97181 A55 1.94864 -0.00040 0.00000 0.00295 0.00293 1.95157 A56 1.92303 -0.00007 0.00000 -0.00181 -0.00184 1.92119 A57 1.77634 0.00087 0.00000 -0.00149 -0.00142 1.77492 A58 1.90063 0.00013 0.00000 -0.00055 -0.00054 1.90009 A59 1.98623 -0.00023 0.00000 0.00274 0.00271 1.98894 A60 1.92644 -0.00028 0.00000 -0.00200 -0.00202 1.92442 A61 2.09136 0.00024 0.00000 -0.00086 -0.00114 2.09022 A62 2.09264 0.00199 0.00000 -0.00306 -0.00325 2.08939 A63 2.09540 -0.00222 0.00000 0.00703 0.00686 2.10227 A64 2.01929 0.00081 0.00000 -0.00172 -0.00170 2.01759 A65 2.09301 0.00028 0.00000 0.00491 0.00486 2.09788 A66 2.17080 -0.00108 0.00000 -0.00333 -0.00337 2.16742 A67 1.46547 0.00976 0.00000 0.00171 0.00175 1.46722 A68 2.10734 -0.00109 0.00000 0.00406 0.00393 2.11127 A69 2.12347 -0.00285 0.00000 -0.00263 -0.00262 2.12085 A70 1.98216 0.00233 0.00000 -0.00322 -0.00290 1.97926 A71 2.15107 -0.00100 0.00000 -0.00045 -0.00061 2.15046 A72 2.14884 -0.00121 0.00000 0.00340 0.00324 2.15208 A73 2.12514 -0.00284 0.00000 0.00158 0.00175 2.12690 A74 2.07151 0.00210 0.00000 0.00415 0.00401 2.07552 A75 2.08624 0.00079 0.00000 -0.00611 -0.00626 2.07998 A76 2.16910 -0.00044 0.00000 -0.00374 -0.00495 2.16415 A77 2.10446 0.00006 0.00000 0.00037 -0.00069 2.10377 A78 2.00960 0.00038 0.00000 0.00384 0.00330 2.01291 D1 2.84437 -0.00014 0.00000 -0.00268 -0.00269 2.84169 D2 0.77585 0.00008 0.00000 -0.00596 -0.00598 0.76987 D3 -1.37313 0.00005 0.00000 -0.00804 -0.00806 -1.38119 D4 0.73129 -0.00009 0.00000 -0.00727 -0.00726 0.72403 D5 -1.33723 0.00012 0.00000 -0.01055 -0.01055 -1.34778 D6 2.79697 0.00009 0.00000 -0.01263 -0.01263 2.78434 D7 -1.40875 0.00021 0.00000 -0.00514 -0.00517 -1.41392 D8 2.80592 0.00042 0.00000 -0.00842 -0.00847 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0.00000 0.00077 0.00065 1.50014 D46 -0.57275 0.00016 0.00000 0.00081 0.00078 -0.57197 D47 1.43922 0.00001 0.00000 -0.00124 -0.00124 1.43798 D48 -2.69129 0.00057 0.00000 0.00021 0.00013 -2.69117 D49 1.43670 -0.00001 0.00000 -0.00032 -0.00031 1.43639 D50 -2.83452 -0.00015 0.00000 -0.00237 -0.00233 -2.83685 D51 -0.68185 0.00040 0.00000 -0.00092 -0.00096 -0.68281 D52 -0.52643 -0.00010 0.00000 -0.00430 -0.00427 -0.53070 D53 1.51179 -0.00011 0.00000 -0.00273 -0.00269 1.50909 D54 -2.61346 -0.00037 0.00000 -0.00542 -0.00534 -2.61879 D55 -2.64201 0.00010 0.00000 -0.00448 -0.00448 -2.64649 D56 -0.60379 0.00009 0.00000 -0.00291 -0.00291 -0.60669 D57 1.55415 -0.00017 0.00000 -0.00559 -0.00555 1.54860 D58 1.62125 0.00025 0.00000 -0.00229 -0.00233 1.61892 D59 -2.62372 0.00024 0.00000 -0.00072 -0.00076 -2.62447 D60 -0.46578 -0.00002 0.00000 -0.00341 -0.00340 -0.46917 D61 -1.30739 0.00051 0.00000 0.00938 0.00932 -1.29807 D62 0.73552 0.00043 0.00000 0.00637 0.00632 0.74184 D63 2.75996 0.00089 0.00000 0.00631 0.00621 2.76617 D64 2.89089 0.00003 0.00000 0.00845 0.00845 2.89934 D65 -1.34939 -0.00005 0.00000 0.00544 0.00545 -1.34393 D66 0.67505 0.00041 0.00000 0.00538 0.00534 0.68039 D67 0.86100 0.00005 0.00000 0.00709 0.00709 0.86809 D68 2.90391 -0.00003 0.00000 0.00409 0.00409 2.90800 D69 -1.35484 0.00043 0.00000 0.00402 0.00398 -1.35086 D70 0.90270 0.00002 0.00000 0.01623 0.01624 0.91894 D71 2.98796 -0.00024 0.00000 0.01510 0.01511 3.00307 D72 -1.08832 -0.00002 0.00000 0.01892 0.01892 -1.06940 D73 -1.31235 0.00017 0.00000 0.01293 0.01292 -1.29942 D74 0.77291 -0.00009 0.00000 0.01179 0.01179 0.78470 D75 2.97982 0.00013 0.00000 0.01562 0.01560 2.99542 D76 2.92337 0.00022 0.00000 0.01562 0.01560 2.93897 D77 -1.27456 -0.00004 0.00000 0.01448 0.01447 -1.26009 D78 0.93235 0.00018 0.00000 0.01830 0.01828 0.95063 D79 2.57596 -0.00001 0.00000 -0.02035 -0.02033 2.55563 D80 -1.59291 -0.00016 0.00000 -0.02031 -0.02031 -1.61322 D81 0.45091 -0.00006 0.00000 -0.02415 -0.02413 0.42678 D82 0.57246 -0.00005 0.00000 -0.01768 -0.01767 0.55479 D83 2.68677 -0.00020 0.00000 -0.01765 -0.01765 2.66912 D84 -1.55259 -0.00010 0.00000 -0.02148 -0.02147 -1.57406 D85 -1.48625 0.00019 0.00000 -0.01628 -0.01627 -1.50252 D86 0.62807 0.00003 0.00000 -0.01624 -0.01626 0.61181 D87 2.67189 0.00014 0.00000 -0.02008 -0.02007 2.65182 D88 1.43124 -0.00028 0.00000 -0.00854 -0.00847 1.42277 D89 -1.80365 -0.00019 0.00000 0.03012 0.03007 -1.77358 D90 -0.66762 -0.00023 0.00000 -0.01251 -0.01245 -0.68007 D91 2.38069 -0.00014 0.00000 0.02616 0.02609 2.40678 D92 -2.81060 -0.00003 0.00000 -0.01224 -0.01216 -2.82277 D93 0.23770 0.00007 0.00000 0.02642 0.02638 0.26408 D94 2.32302 0.00468 0.00000 0.03192 0.03196 2.35498 D95 -0.80539 0.00394 0.00000 0.04362 0.04370 -0.76169 D96 -0.72513 0.00435 0.00000 -0.00626 -0.00632 -0.73145 D97 2.42965 0.00362 0.00000 0.00544 0.00542 2.43506 D98 -1.82009 -0.00361 0.00000 -0.03745 -0.03751 -1.85760 D99 0.33466 -0.00103 0.00000 -0.03841 -0.03845 0.29621 D100 1.22800 -0.00339 0.00000 0.00088 0.00086 1.22886 D101 -2.90044 -0.00080 0.00000 -0.00008 -0.00008 -2.90052 D102 -0.12644 0.00272 0.00000 0.00537 0.00539 -0.12105 D103 3.06426 0.00013 0.00000 0.01106 0.01105 3.07530 D104 3.00131 0.00350 0.00000 -0.00684 -0.00680 2.99451 D105 -0.09118 0.00091 0.00000 -0.00116 -0.00115 -0.09233 D106 -1.23430 0.00528 0.00000 0.01010 0.00987 -1.22443 D107 1.93338 0.00308 0.00000 0.02676 0.02664 1.96002 D108 2.90917 0.00087 0.00000 0.00479 0.00468 2.91385 D109 -0.20633 -0.00132 0.00000 0.02145 0.02145 -0.18488 D110 -3.00712 -0.00201 0.00000 0.07761 0.07758 -2.92954 D111 0.14118 -0.00199 0.00000 -0.00277 -0.00277 0.13840 D112 0.08544 0.00058 0.00000 0.07181 0.07180 0.15724 D113 -3.04945 0.00061 0.00000 -0.00857 -0.00856 -3.05800 D114 -2.43740 -0.00501 0.00000 -0.08397 -0.08412 -2.52152 D115 0.69776 -0.00504 0.00000 -0.00685 -0.00679 0.69096 D116 0.67789 -0.00278 0.00000 -0.10062 -0.10078 0.57711 D117 -2.47014 -0.00281 0.00000 -0.02349 -0.02345 -2.49359 Item Value Threshold Converged? Maximum Force 0.014718 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.107670 0.001800 NO RMS Displacement 0.026575 0.001200 NO Predicted change in Energy=-7.303205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:44:53 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388067 1.585394 1.957913 2 1 0 -0.578970 0.515948 1.669853 3 1 0 -1.103060 1.875306 2.776310 4 6 0 -0.497010 2.437461 0.704387 5 1 0 -0.623873 3.506565 1.021084 6 1 0 -1.386751 2.151707 0.082448 7 6 0 0.815481 2.281732 -0.062408 8 1 0 1.120397 1.205517 0.030576 9 1 0 0.661141 2.488737 -1.153951 10 6 0 1.976048 3.111302 0.476657 11 1 0 1.953129 3.111315 1.601033 12 1 0 1.846482 4.177998 0.154665 13 6 0 3.324294 2.580347 -0.004561 14 1 0 3.449751 2.884379 -1.076662 15 1 0 3.323884 1.458359 0.007100 16 6 0 4.542534 3.108939 0.757760 17 1 0 5.429640 3.089200 0.071877 18 1 0 4.381225 4.187645 1.019665 19 6 0 4.870658 2.313037 2.012650 20 1 0 3.908772 1.896661 2.420735 21 1 0 5.529425 1.438510 1.768124 22 6 0 5.523075 3.157103 3.100490 23 1 0 6.592429 3.402214 2.867366 24 1 0 4.961114 4.128226 3.128030 25 6 0 5.359216 2.514524 4.471363 26 1 0 5.729008 1.458284 4.388997 27 1 0 5.938271 3.017276 5.291170 28 6 0 3.870679 2.418738 4.768556 29 1 0 3.623003 1.502392 5.371840 30 1 0 3.530687 3.328986 5.333852 31 6 0 3.289294 2.415784 3.399079 32 6 0 3.252127 1.162310 2.622008 33 6 0 2.706338 3.620132 2.868997 34 6 0 2.060564 0.895137 1.977172 35 1 0 4.107608 0.513253 2.602421 36 6 0 1.448094 2.933375 3.099997 37 1 0 2.914005 4.576932 3.312762 38 6 0 1.040410 1.793007 2.301737 39 1 0 1.917963 0.048547 1.331031 40 1 0 0.782461 3.307038 3.860652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123894 0.000000 3 H 1.124739 1.829419 0.000000 4 C 1.519610 2.151989 2.230736 0.000000 5 H 2.150383 3.060508 2.443653 1.122219 0.000000 6 H 2.198965 2.418279 2.722825 1.122543 1.816222 7 C 2.452572 2.839580 3.450261 1.528025 2.178512 8 H 2.476771 2.459793 3.596030 2.141894 3.052606 9 H 3.405960 3.661099 4.351512 2.190288 2.723603 10 C 3.179867 3.832453 4.036954 2.573313 2.685558 11 H 2.817268 3.626595 3.499898 2.694669 2.670862 12 H 3.868657 4.646420 4.568939 2.970458 2.702621 13 C 4.315421 4.722380 5.275584 3.889137 4.183043 14 H 5.062100 5.420646 6.049108 4.353021 4.624075 15 H 4.195282 4.345705 5.238339 4.005506 4.561589 16 C 5.298338 5.812514 6.121203 5.084362 5.188372 17 H 6.297958 6.728934 7.173818 5.995833 6.141678 18 H 5.513453 6.205452 6.205650 5.192275 5.051225 19 C 5.309110 5.748520 6.038219 5.526201 5.709429 20 H 4.332888 4.755000 5.024475 4.759121 5.009560 21 H 5.922357 6.178452 6.722878 6.200594 6.534370 22 C 6.222327 6.801277 6.756756 6.519250 6.498540 23 H 7.270163 7.822630 7.846037 7.474582 7.449474 24 H 6.037293 6.772544 6.478700 6.206758 6.001480 25 C 6.341292 6.863295 6.711395 6.963580 6.977531 26 H 6.583687 6.933421 7.032199 7.300578 7.476456 27 H 7.292698 7.864160 7.563660 7.923864 7.844411 28 C 5.170212 5.746472 5.385391 5.966115 5.952135 29 H 5.267872 5.686331 5.404768 6.295553 6.401699 30 H 5.458362 6.182827 5.488699 6.200735 5.990982 31 C 4.036024 4.643604 4.469086 4.647358 4.707179 32 C 3.724384 4.000211 4.415861 4.399922 4.804359 33 C 3.813866 4.676233 4.191005 4.042980 3.810248 34 C 2.544134 2.684282 3.407032 3.246526 3.865212 35 H 4.666474 4.778462 5.388552 5.339253 5.817857 36 C 2.548117 3.463850 2.780768 3.125430 2.990564 37 H 4.657102 5.602822 4.870665 4.797498 4.349029 38 C 1.483868 2.156977 2.196919 2.308789 2.710385 39 H 2.841241 2.562798 3.814768 3.454227 4.302892 40 H 2.820392 3.800431 2.604005 3.514999 3.175016 6 7 8 9 10 6 H 0.000000 7 C 2.210818 0.000000 8 H 2.680253 1.122434 0.000000 9 H 2.415809 1.121668 1.805734 0.000000 10 C 3.519182 1.525022 2.136152 2.185280 0.000000 11 H 3.792328 2.179332 2.606117 3.105926 1.124610 12 H 3.816395 2.169311 3.062391 2.443586 1.121742 13 C 4.731305 2.527184 2.597798 2.902046 1.526843 14 H 5.027136 2.886394 3.077409 2.817597 2.153159 15 H 4.761984 2.640996 2.218070 3.082194 2.183888 16 C 6.043902 3.904852 3.982817 4.370869 2.581835 17 H 6.880566 4.686203 4.703142 4.960019 3.477302 18 H 6.188131 4.185441 4.528177 4.631405 2.690399 19 C 6.550334 4.555360 4.384025 5.270509 3.372724 20 H 5.794411 3.985314 3.737055 4.865803 2.998368 21 H 7.154275 5.126708 4.744775 5.774226 4.134320 22 C 7.606911 5.738609 5.711097 6.495027 4.412255 23 H 8.543234 6.573598 6.543393 7.223961 5.206831 24 H 7.312837 5.547495 5.734767 6.285940 4.120016 25 C 8.056196 6.422990 6.277076 7.329170 5.268743 26 H 8.346330 6.681004 6.348151 7.580856 5.667766 27 H 9.029726 7.446127 7.359907 8.346678 6.235991 28 C 7.047800 5.717623 5.611097 6.736625 4.742327 29 H 7.314159 6.166085 5.905952 7.234048 5.409609 30 H 7.290022 6.130963 6.200270 7.143661 5.104569 31 C 5.738917 4.256713 4.185173 5.257622 3.278552 32 C 5.380285 3.794264 3.355840 4.767650 3.166935 33 C 5.164737 3.736280 4.049964 4.652633 2.552552 34 C 4.129519 2.762746 2.183915 3.781783 2.677699 35 H 6.262809 4.589873 4.002130 5.467267 3.976466 36 C 4.213425 3.290234 3.537545 4.348916 2.681847 37 H 5.900267 4.589501 5.035495 5.421022 3.327360 38 C 3.308325 2.424587 2.347278 3.545372 2.438080 39 H 4.111371 2.853814 1.914647 3.702603 3.180219 40 H 4.507227 4.054965 4.381789 5.082379 3.593659 11 12 13 14 15 11 H 0.000000 12 H 1.800324 0.000000 13 C 2.177143 2.182148 0.000000 14 H 3.075943 2.400018 1.121417 0.000000 15 H 2.674295 3.098536 1.122049 1.795527 0.000000 16 C 2.723257 2.962313 1.531225 2.147022 2.184723 17 H 3.798017 3.745845 2.167316 2.298054 2.664216 18 H 2.718846 2.678290 2.179346 2.638320 3.097138 19 C 3.052646 4.009467 2.555746 3.448080 2.673054 20 H 2.443734 3.820027 2.586716 3.663069 2.521871 21 H 3.951719 4.865399 3.051034 3.808988 2.822412 22 C 3.872335 4.820523 3.848197 4.671364 4.158273 23 H 4.817813 5.521286 4.427656 5.069510 4.758475 24 H 3.523322 4.306310 3.858528 4.637974 4.421416 25 C 4.494038 5.808642 4.917229 5.879068 5.018736 26 H 4.976194 6.356132 5.132741 6.091156 4.998564 27 H 5.432063 6.668860 5.921871 6.838105 6.098085 28 C 3.766943 5.336699 4.807005 5.878824 4.888024 29 H 4.426748 6.126484 5.491530 6.597203 5.373253 30 H 4.058325 5.511927 5.394600 6.426423 5.649451 31 C 2.345648 3.964003 3.407795 4.503064 3.524681 32 C 2.555074 4.142220 2.985783 4.084695 2.632591 33 C 1.560112 2.901407 3.117749 4.081938 3.639379 34 C 2.250437 3.760922 2.892095 3.900363 2.407152 35 H 3.520580 4.953237 3.418013 4.426135 2.871087 36 C 1.591733 3.222231 3.644590 4.631793 3.906439 37 H 2.449761 3.357428 3.893497 4.734849 4.562992 38 C 1.749850 3.308753 3.339916 4.290640 3.254474 39 H 3.074847 4.294334 3.189292 4.023097 2.391020 40 H 2.552381 3.952853 4.682827 5.627623 4.972555 16 17 18 19 20 16 C 0.000000 17 H 1.121509 0.000000 18 H 1.121705 1.789988 0.000000 19 C 1.521800 2.163676 2.177090 0.000000 20 H 2.153313 3.041763 2.726686 1.124778 0.000000 21 H 2.187493 2.368964 3.071856 1.121858 1.806189 22 C 2.540111 3.030814 2.587599 1.523643 2.157951 23 H 2.956099 3.043816 2.986691 2.209376 3.109370 24 H 2.613874 3.261773 2.187466 2.132408 2.566626 25 C 3.848526 4.437420 3.958538 2.514867 2.586623 26 H 4.161522 4.624612 4.540741 2.667282 2.716521 27 H 4.744291 5.244511 4.694669 3.519153 3.689721 28 C 4.124834 4.993864 4.176587 2.933624 2.405469 29 H 4.971546 5.819923 5.169808 3.673955 2.991009 30 H 4.691788 5.599277 4.480281 3.722641 3.268142 31 C 3.004603 4.013084 3.161236 2.105577 1.269015 32 C 2.988300 3.867510 3.604860 2.077289 1.005468 33 C 2.844337 3.939815 2.558778 2.669477 2.148753 34 C 3.542324 4.449128 4.140398 3.147750 2.148412 35 H 3.213958 3.845378 4.010130 2.041886 1.409385 36 C 3.884901 5.004648 3.808442 3.644322 2.755197 37 H 3.366770 4.364069 2.750013 3.262514 2.994850 38 C 4.047272 5.090946 4.305699 3.876184 2.872701 39 H 4.072224 4.812787 4.826670 3.782979 2.926824 40 H 4.879071 5.999879 4.668809 4.595270 3.719724 21 22 23 24 25 21 H 0.000000 22 C 2.174580 0.000000 23 H 2.488864 1.121581 0.000000 24 H 3.067066 1.122336 1.804502 0.000000 25 C 2.914495 1.522844 2.209438 2.137069 0.000000 26 H 2.628536 2.142112 2.615286 3.050949 1.122128 27 H 3.882204 2.234059 2.539867 2.620729 1.122563 28 C 3.565793 2.461309 3.462611 2.608203 1.520935 29 H 4.077413 3.392252 4.324258 3.704082 2.202205 30 H 4.503695 2.997843 3.932325 2.747827 2.179623 31 C 2.938242 2.372443 3.488046 2.408507 2.333265 32 C 2.447752 3.060285 4.029267 3.460253 3.112623 33 C 3.733794 2.863912 3.892197 2.325784 3.290549 34 C 3.517379 4.285710 5.255063 4.493387 4.441228 35 H 1.890428 3.039994 3.819768 3.751369 3.010740 36 C 4.545962 4.081118 5.170891 3.710763 4.165688 37 H 4.367610 2.977955 3.887048 2.103833 3.402197 38 C 4.534498 4.753215 5.808133 4.637664 4.886712 39 H 3.894317 5.078477 5.954666 5.397569 5.271143 40 H 5.513959 4.803514 5.895033 4.321137 4.684842 26 27 28 29 30 26 H 0.000000 27 H 1.813329 0.000000 28 C 2.126011 2.215020 0.000000 29 H 2.324474 2.768004 1.124715 0.000000 30 H 3.037251 2.428054 1.124147 1.829320 0.000000 31 C 2.801598 3.310420 1.487779 2.199417 2.153034 32 C 3.056925 4.216716 2.562984 2.795493 3.482267 33 C 4.015037 4.083595 2.531277 3.404309 2.615306 34 C 4.426230 5.524732 3.659193 3.785993 4.399111 35 H 2.591115 4.104976 2.894676 2.980423 3.965086 36 C 4.707827 4.996996 2.986278 3.455317 3.079579 37 H 4.336875 3.936091 2.773511 3.767663 2.454072 38 C 5.143117 5.867248 3.806200 4.022410 4.213601 39 H 5.085526 6.376435 4.609499 4.620494 5.420768 40 H 5.307106 5.358426 3.339230 3.689055 3.118260 31 32 33 34 35 31 C 0.000000 32 C 1.475269 0.000000 33 C 1.439193 2.529779 0.000000 34 C 2.417429 1.380948 2.939043 0.000000 35 H 2.218993 1.074014 3.418672 2.174204 0.000000 36 C 1.935811 2.572874 1.451955 2.406298 3.630095 37 H 2.195188 3.500159 1.074951 4.008463 4.294504 38 C 2.578661 2.322079 2.536826 1.397222 3.337048 39 H 3.429458 2.164967 3.967756 1.074499 2.574282 40 H 2.700295 3.497621 2.186941 3.316370 4.521614 36 37 38 39 40 36 C 0.000000 37 H 2.212565 0.000000 38 C 1.450470 3.504678 0.000000 39 H 3.416467 5.042383 2.180713 0.000000 40 H 1.077631 2.540925 2.188388 4.278564 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0810869 0.4796233 0.3950867 Leave Link 202 at Tue Nov 17 14:44:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:44:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 594.085495447 ECS= 6.967762336 EG= 0.793898012 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 601.847155796 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.2870073042 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 Leave Link 301 at Tue Nov 17 14:44:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:44:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:44:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:44:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.555556160835295 DIIS: error= 3.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.555556160835295 IErMin= 1 ErrMin= 3.80D-03 ErrMax= 3.80D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.34D-04 MaxDP=8.64D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.551484196929778 Delta-E= -0.004071963906 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.551484196929778 IErMin= 2 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.496D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.489D+00 0.149D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.08D-04 MaxDP=7.43D-03 DE=-4.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.550531290396521 Delta-E= -0.000952906533 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.550531290396521 IErMin= 3 ErrMin= 3.95D-04 ErrMax= 3.95D-04 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: 0.177D+00-0.671D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.176D+00-0.668D+00 0.149D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=3.03D-03 DE=-9.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.550437454902976 Delta-E= -0.000093835494 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.550437454902976 IErMin= 4 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 9.77D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.114D-01-0.144D-01-0.234D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.113D-01-0.144D-01-0.233D+00 0.124D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.02D-05 MaxDP=1.42D-03 DE=-9.38D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.550419615621422 Delta-E= -0.000017839282 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.550419615621422 IErMin= 5 ErrMin= 7.49D-05 ErrMax= 7.49D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.153D+00-0.222D+00-0.724D+00 0.184D+01 Coeff: -0.427D-01 0.153D+00-0.222D+00-0.724D+00 0.184D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.51D-05 MaxDP=1.38D-03 DE=-1.78D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.550409616064371 Delta-E= -0.000009999557 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.550409616064371 IErMin= 6 ErrMin= 3.97D-05 ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.116D+00 0.242D+00 0.115D+00-0.105D+01 0.178D+01 Coeff: 0.307D-01-0.116D+00 0.242D+00 0.115D+00-0.105D+01 0.178D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=7.27D-04 DE=-1.00D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.550406872715712 Delta-E= -0.000002743349 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.550406872715712 IErMin= 7 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.109D-01-0.281D-01 0.118D-02 0.155D+00-0.848D+00 Coeff-Com: 0.171D+01 Coeff: -0.267D-02 0.109D-01-0.281D-01 0.118D-02 0.155D+00-0.848D+00 Coeff: 0.171D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=4.77D-04 DE=-2.74D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.550406004600291 Delta-E= -0.000000868115 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.550406004600291 IErMin= 8 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.221D-02 0.496D-02 0.478D-02-0.163D-01 0.782D-01 Coeff-Com: -0.604D+00 0.153D+01 Coeff: 0.604D-03-0.221D-02 0.496D-02 0.478D-02-0.163D-01 0.782D-01 Coeff: -0.604D+00 0.153D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.28D-04 DE=-8.68D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.550405811867563 Delta-E= -0.000000192733 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.550405811867563 IErMin= 9 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-03 0.339D-02-0.560D-02-0.111D-01 0.384D-01-0.190D-01 Coeff-Com: 0.107D-01-0.477D+00 0.146D+01 Coeff: -0.946D-03 0.339D-02-0.560D-02-0.111D-01 0.384D-01-0.190D-01 Coeff: 0.107D-01-0.477D+00 0.146D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=8.46D-05 DE=-1.93D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.550405776053708 Delta-E= -0.000000035814 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.550405776053708 IErMin=10 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.645D-03 0.131D-02-0.878D-04-0.551D-02 0.147D-01 Coeff-Com: -0.185D-02 0.201D-01-0.488D+00 0.146D+01 Coeff: 0.176D-03-0.645D-03 0.131D-02-0.878D-04-0.551D-02 0.147D-01 Coeff: -0.185D-02 0.201D-01-0.488D+00 0.146D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.19D-05 DE=-3.58D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.550405770066391 Delta-E= -0.000000005987 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.550405770066391 IErMin=11 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 6.86D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04-0.743D-04 0.345D-03-0.133D-02 0.168D-02-0.181D-02 Coeff-Com: 0.217D-02 0.586D-02 0.533D-01-0.531D+00 0.147D+01 Coeff: 0.186D-04-0.743D-04 0.345D-03-0.133D-02 0.168D-02-0.181D-02 Coeff: 0.217D-02 0.586D-02 0.533D-01-0.531D+00 0.147D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.41D-05 DE=-5.99D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.550405769068902 Delta-E= -0.000000000997 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.550405769068902 IErMin=12 ErrMin= 5.84D-07 ErrMax= 5.84D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 6.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.876D-04 0.168D-03-0.136D-03-0.126D-03-0.375D-03 Coeff-Com: 0.202D-02-0.337D-02 0.115D-02 0.839D-01-0.612D+00 0.153D+01 Coeff: 0.252D-04-0.876D-04 0.168D-03-0.136D-03-0.126D-03-0.375D-03 Coeff: 0.202D-02-0.337D-02 0.115D-02 0.839D-01-0.612D+00 0.153D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=5.95D-06 DE=-9.97D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.550405768829478 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.550405768829478 IErMin=13 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.807D-04 0.189D-03-0.179D-03-0.101D-03 0.305D-03 Coeff-Com: -0.761D-03 0.110D-02 0.214D-02-0.179D-01 0.175D+00-0.830D+00 Coeff-Com: 0.167D+01 Coeff: 0.213D-04-0.807D-04 0.189D-03-0.179D-03-0.101D-03 0.305D-03 Coeff: -0.761D-03 0.110D-02 0.214D-02-0.179D-01 0.175D+00-0.830D+00 Coeff: 0.167D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=4.08D-06 DE=-2.39D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.550405768745577 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.550405768745577 IErMin=14 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 4.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-05-0.917D-05 0.497D-04-0.299D-03 0.530D-03-0.570D-03 Coeff-Com: 0.568D-03-0.118D-02 0.632D-03 0.325D-02 0.357D-02 0.835D-01 Coeff-Com: -0.854D+00 0.176D+01 Coeff: 0.202D-05-0.917D-05 0.497D-04-0.299D-03 0.530D-03-0.570D-03 Coeff: 0.568D-03-0.118D-02 0.632D-03 0.325D-02 0.357D-02 0.835D-01 Coeff: -0.854D+00 0.176D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.65D-06 DE=-8.39D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.550405768704650 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 9.00D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.550405768704650 IErMin=15 ErrMin= 9.00D-08 ErrMax= 9.00D-08 EMaxC= 1.00D-01 BMatC= 7.28D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-05-0.337D-04 0.828D-04-0.161D-03 0.117D-03-0.420D-04 Coeff-Com: 0.315D-03-0.585D-03-0.136D-02 0.477D-02 0.301D-02 0.905D-02 Coeff-Com: -0.194D-01-0.624D+00 0.163D+01 Coeff: 0.906D-05-0.337D-04 0.828D-04-0.161D-03 0.117D-03-0.420D-04 Coeff: 0.315D-03-0.585D-03-0.136D-02 0.477D-02 0.301D-02 0.905D-02 Coeff: -0.194D-01-0.624D+00 0.163D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.58D-06 DE=-4.09D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.550405768685778 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.550405768685778 IErMin=16 ErrMin= 4.47D-08 ErrMax= 4.47D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 7.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-05-0.777D-05 0.234D-04-0.768D-04 0.109D-03-0.754D-04 Coeff-Com: 0.245D-03-0.495D-03-0.972D-04 0.108D-02-0.468D-02 0.250D-01 Coeff-Com: -0.549D-02-0.108D+00-0.340D+00 0.143D+01 Coeff: 0.183D-05-0.777D-05 0.234D-04-0.768D-04 0.109D-03-0.754D-04 Coeff: 0.245D-03-0.495D-03-0.972D-04 0.108D-02-0.468D-02 0.250D-01 Coeff: -0.549D-02-0.108D+00-0.340D+00 0.143D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=1.41D-06 DE=-1.89D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.550405768681003 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.550405768681003 IErMin=17 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 5.19D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-06-0.115D-05 0.785D-05-0.459D-04 0.760D-04-0.860D-04 Coeff-Com: 0.117D-03-0.142D-03 0.148D-03-0.383D-03 0.156D-02-0.447D-02 Coeff-Com: 0.222D-01 0.123D-01-0.151D+00-0.182D+00 0.130D+01 Coeff: 0.310D-06-0.115D-05 0.785D-05-0.459D-04 0.760D-04-0.860D-04 Coeff: 0.117D-03-0.142D-03 0.148D-03-0.383D-03 0.156D-02-0.447D-02 Coeff: 0.222D-01 0.123D-01-0.151D+00-0.182D+00 0.130D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=5.66D-07 DE=-4.77D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.550405768683504 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.11D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.550405768681003 IErMin=18 ErrMin= 7.11D-09 ErrMax= 7.11D-09 EMaxC= 1.00D-01 BMatC= 8.60D-15 BMatP= 5.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-06-0.271D-05 0.587D-05-0.512D-05-0.225D-05 0.538D-05 Coeff-Com: 0.206D-04-0.750D-05-0.561D-04 0.137D-03-0.724D-04-0.126D-02 Coeff-Com: 0.535D-02 0.112D-02 0.216D-01-0.860D-01-0.219D+00 0.128D+01 Coeff: 0.699D-06-0.271D-05 0.587D-05-0.512D-05-0.225D-05 0.538D-05 Coeff: 0.206D-04-0.750D-05-0.561D-04 0.137D-03-0.724D-04-0.126D-02 Coeff: 0.535D-02 0.112D-02 0.216D-01-0.860D-01-0.219D+00 0.128D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=1.45D-07 DE= 2.50D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=9.16D-09 MaxDP=1.45D-07 DE= 2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.550405768684 A.U. after 19 cycles Convg = 0.9164D-08 -V/T = 1.0038 KE=-1.448269024025D+02 PE=-1.173309171970D+03 EE= 6.293994728370D+02 Leave Link 502 at Tue Nov 17 14:44:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:44:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:44:55 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.3308143301 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:44:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.675D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:44:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:44:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.909267617911 Leave Link 401 at Tue Nov 17 14:44:57 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:44:58 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000285 CU -0.000433 UV -0.000408 TOTAL -230.561843 ITN= 1 MaxIt= 64 E= -230.5607179723 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5620122653 DE=-1.29D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5621692061 DE=-1.57D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5621786672 DE=-9.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5621703201 DE= 8.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5621617312 DE= 8.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5621554135 DE= 6.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5621511129 DE= 4.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5621483708 DE= 2.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5621466555 DE= 1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5621456086 DE= 1.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5621449755 DE= 6.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5621445978 DE= 3.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5621443743 DE= 2.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5621442436 DE= 1.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5621441680 DE= 7.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5621441250 DE= 4.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5621441010 DE= 2.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5621440881 DE= 1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5621440813 DE= 6.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5739525416 ( 9) 0.6590355 ( 1) 0.5705961 ( 22)-0.2021505 ( 14)-0.1576882 ( 20) 0.1470500 ( 5) 0.1335571 ( 64)-0.1121878 ( 4)-0.0995608 ( 13)-0.0952789 ( 2)-0.0891800 ( 11)-0.0884399 ( 6) 0.0811556 ( 23)-0.0776269 ( 38) 0.0743767 ( 47) 0.0715412 ( 21)-0.0605325 ( 78) 0.0601932 ( 152)-0.0590799 ( 7)-0.0589612 ( 131) 0.0537190 ( 53) 0.0497701 ( 68)-0.0497349 ( 52) 0.0483108 ( 101)-0.0448779 ( 69)-0.0434732 ( 17)-0.0427548 ( 28)-0.0413370 ( 30)-0.0386244 ( 96) 0.0367851 ( 45)-0.0358178 ( 73) 0.0347913 ( 19) 0.0336360 ( 37)-0.0326558 ( 41)-0.0316350 ( 106)-0.0315642 ( 26)-0.0315407 ( 109) 0.0308556 ( 67) 0.0280015 ( 48) 0.0264286 ( 58)-0.0260240 ( 81) 0.0256448 ( 108) 0.0245432 ( 125) 0.0244909 ( 49) 0.0241275 ( 128)-0.0232238 ( 80)-0.0232167 ( 77)-0.0225362 ( 43) 0.0207695 ( 88) 0.0205616 ( 57)-0.0203829 ( ( 2) EIGENVALUE -230.5621440781 ( 1) 0.6372440 ( 9)-0.5761533 ( 14)-0.1932246 ( 5) 0.1870029 ( 13)-0.1448697 ( 20)-0.1433299 ( 22) 0.1425050 ( 4)-0.1207758 ( 11)-0.1126625 ( 64) 0.0979018 ( 47) 0.0817565 ( 23) 0.0705777 ( 52) 0.0677963 ( 38)-0.0653601 ( 17)-0.0637124 ( 6)-0.0604112 ( 30)-0.0559961 ( 78)-0.0550180 ( 2) 0.0541296 ( 7) 0.0534626 ( 152) 0.0521188 ( 101)-0.0501147 ( 69)-0.0499834 ( 28)-0.0476028 ( 131)-0.0466621 ( 21) 0.0455460 ( 68) 0.0445639 ( 41)-0.0444426 ( 53)-0.0441621 ( 37)-0.0412202 ( 73) 0.0373799 ( 67) 0.0338579 ( 58)-0.0316349 ( 96)-0.0314265 ( 32) 0.0306155 ( 59)-0.0299517 ( 106) 0.0287996 ( 125) 0.0287238 ( 57)-0.0285365 ( 88) 0.0278026 ( 80)-0.0257800 ( 45) 0.0257158 ( 109)-0.0253552 ( 65)-0.0251511 ( 19)-0.0248053 ( 26) 0.0247392 ( 49) 0.0243141 ( 24)-0.0225028 ( 81)-0.0213124 ( 43)-0.0212833 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192940D+01 2 -0.225185D-02 0.145500D+01 3 -0.131260D-03 -0.230282D+00 0.177158D+01 4 -0.475876D-01 0.416825D-01 0.308623D+00 0.158379D+00 5 0.167891D-01 0.100376D+01 0.929102D-01 0.150035D+00 0.605134D+00 6 0.647361D-03 0.952486D-01 -0.119055D-01 0.246897D-02 0.107837D-01 6 6 0.805125D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192858D+01 2 0.225157D-02 0.135338D+01 3 0.131332D-03 0.230282D+00 0.179738D+01 4 0.475876D-01 -0.416825D-01 -0.308622D+00 0.140956D+00 5 -0.167892D-01 -0.100376D+01 -0.929098D-01 -0.150035D+00 0.697938D+00 6 -0.647406D-03 -0.952486D-01 0.119055D-01 -0.246871D-02 -0.107837D-01 6 6 0.817633D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192899D+01 2 -0.142627D-06 0.140419D+01 3 0.363740D-07 -0.109026D-07 0.178448D+01 4 0.419046D-08 -0.392198D-07 0.309782D-06 0.149668D+00 5 -0.440005D-07 -0.515671D-06 0.215197D-06 0.681749D-07 0.651536D+00 6 -0.223189D-07 -0.278174D-07 -0.135392D-07 0.128869D-06 0.385754D-07 6 6 0.811379D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 14:50:15 2009, MaxMem= 104857600 cpu: 316.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:50:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:50:16 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0118085 Derivative Coupling 0.0008674767 0.0027680275 -0.0066793342 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0133061540 -0.0032763929 0.0039556403 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0395239943 0.0007392275 0.0213216341 0.0074154129 -0.0038951661 -0.0044283465 0.0054659336 0.0366960818 -0.0434631048 -0.0132551926 -0.0050643558 0.0019525446 0.0008395457 0.0004767349 -0.0041112367 0.0445618191 0.0024866195 0.0425312628 -0.0004405862 -0.0003289732 -0.0017066868 0.0013922492 -0.0212827482 -0.0183942334 -0.0002094810 0.0002175732 -0.0000070018 0.0061929709 -0.0095366284 0.0090288625 Unscaled Gradient Difference -0.0020090501 -0.0100160505 0.0112446941 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026699327 -0.0072192360 0.0064159779 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0608905445 0.1166843157 0.0474931490 -0.0622148316 -0.0600365150 -0.0680123596 0.1098541515 -0.0121882377 -0.0040759742 0.0933117662 -0.0300198172 0.0164557048 0.0076301985 0.0108687892 -0.0147866783 -0.0620288443 -0.0935926839 -0.0434471303 0.0046478450 -0.0020336313 0.0013334197 -0.0374981720 0.0875629927 0.0471242187 0.0019753631 -0.0002611415 -0.0000485875 0.0098920509 0.0002512156 0.0003035657 Gradient of iOther State 0.0010091210 0.0069325556 -0.0098222595 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146048569 0.0007484332 0.0022589530 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0070659365 -0.0353620030 -0.0089814239 0.0217079333 0.0141243550 0.0173641520 -0.0388779227 0.0274675008 -0.0265978710 -0.0402006912 0.0125121487 0.0014856278 -0.0018200274 -0.0032680383 0.0025357837 0.0617334075 0.0310873806 0.0468359527 -0.0006186700 0.0011245941 -0.0032288761 0.0180630309 -0.0473810899 -0.0294163779 -0.0007358207 0.0002034010 -0.0000125025 0.0014104328 -0.0081892377 0.0075788417 Gradient of iVec State. -0.0009999291 -0.0030834949 0.0014224346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0172747895 -0.0064708028 0.0086749308 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0679564811 0.0813223127 0.0385117250 -0.0405068983 -0.0459121600 -0.0506482076 0.0709762288 0.0152792631 -0.0306738452 0.0531110750 -0.0175076685 0.0179413326 0.0058101711 0.0076007509 -0.0122508946 -0.0002954368 -0.0625053033 0.0033888224 0.0040291749 -0.0009090372 -0.0018954564 -0.0194351411 0.0401819028 0.0177078407 0.0012395424 -0.0000577405 -0.0000610900 0.0113024837 -0.0079380221 0.0078824074 The angle between DerCp and UGrDif has cos=-0.159 and it is: 1.731 rad or : 99.16 degrees. The length**2 of DerCp is:0.0107 and GrDif is:0.0804 But the length of DerCp is:0.1032 and GrDif is:0.2836 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1032) and UGrDif(L=0.2836) is 99.16 degs Angle of Force (L=0.1894) and UGrDif(L=0.2836) is 23.82 degs Angle of Force (L=0.1894) and DerCp (L=0.1032) is 76.14 degs Projected Gradient of iVec State. -0.0003170623 0.0014490340 -0.0010777608 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0058893762 0.0006161582 0.0016201056 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004341483 0.0046157728 -0.0079425586 -0.0052671013 -0.0038979811 -0.0030410664 -0.0046968952 -0.0033566714 0.0034830939 0.0018032592 0.0057590534 0.0057842038 0.0002208326 0.0001601952 0.0003810307 0.0079042690 -0.0032105041 0.0009299645 0.0013143657 0.0006569008 -0.0015291298 0.0040345357 -0.0015558627 0.0002750697 0.0001018402 -0.0000449364 -0.0000242984 0.0003571841 -0.0011911588 0.0011413458 Projected Ivec Gradient: RMS= 0.00181 MAX= 0.00794 Leave Link 1003 at Tue Nov 17 14:51:36 2009, MaxMem= 104857600 cpu: 80.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.081322313 RMS 0.017286515 Leave Link 716 at Tue Nov 17 14:51:36 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:51:37 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.607421163 ECS= 2.235086421 EG= 0.228606492 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.071114075 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.3555359100 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 Leave Link 301 at Tue Nov 17 14:51:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:51:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:51:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:51:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.215269061079354 DIIS: error= 3.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215269061079354 IErMin= 1 ErrMin= 3.97D-03 ErrMax= 3.97D-03 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 4.70D-04 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.44D-03 MaxDP=8.99D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213474595014503 Delta-E= -0.001794466065 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213474595014503 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 7.88D-05 BMatP= 4.70D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.578D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=6.88D-03 DE=-1.79D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213009090245578 Delta-E= -0.000465504769 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213009090245578 IErMin= 3 ErrMin= 3.32D-04 ErrMax= 3.32D-04 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 7.88D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: 0.262D+00-0.847D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D+00-0.844D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=1.77D-03 DE=-4.66D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212981301322841 Delta-E= -0.000027788923 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212981301322841 IErMin= 4 ErrMin= 5.44D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D+00 0.519D+00-0.109D+01 0.173D+01 Coeff: -0.157D+00 0.519D+00-0.109D+01 0.173D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=4.04D-04 DE=-2.78D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212979657057474 Delta-E= -0.000001644265 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212979657057474 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-01-0.171D+00 0.375D+00-0.754D+00 0.150D+01 Coeff: 0.514D-01-0.171D+00 0.375D+00-0.754D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=1.39D-04 DE=-1.64D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212979491246642 Delta-E= -0.000000165811 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212979491246642 IErMin= 6 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-02 0.317D-01-0.749D-01 0.216D+00-0.877D+00 0.171D+01 Coeff: -0.934D-02 0.317D-01-0.749D-01 0.216D+00-0.877D+00 0.171D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.09D-04 DE=-1.66D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212979423772907 Delta-E= -0.000000067474 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212979423772907 IErMin= 7 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-02-0.321D-01 0.740D-01-0.214D+00 0.922D+00-0.226D+01 Coeff-Com: 0.250D+01 Coeff: 0.957D-02-0.321D-01 0.740D-01-0.214D+00 0.922D+00-0.226D+01 Coeff: 0.250D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=1.07D-04 DE=-6.75D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212979374314827 Delta-E= -0.000000049458 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212979374314827 IErMin= 8 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D-01 BMatC= 6.80D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-02-0.127D-01 0.245D-01 0.118D-01-0.435D+00 0.163D+01 Coeff-Com: -0.296D+01 0.273D+01 Coeff: 0.383D-02-0.127D-01 0.245D-01 0.118D-01-0.435D+00 0.163D+01 Coeff: -0.296D+01 0.273D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=1.11D-04 DE=-4.95D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212979341638928 Delta-E= -0.000000032676 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212979341638928 IErMin= 9 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 6.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.217D-02 0.474D-02-0.192D-01 0.115D+00-0.340D+00 Coeff-Com: 0.698D+00-0.130D+01 0.185D+01 Coeff: 0.678D-03-0.217D-02 0.474D-02-0.192D-01 0.115D+00-0.340D+00 Coeff: 0.698D+00-0.130D+01 0.185D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=6.42D-05 DE=-3.27D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212979333347533 Delta-E= -0.000000008291 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212979333347533 IErMin=10 ErrMin= 5.29D-07 ErrMax= 5.29D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.199D-02 0.383D-02 0.528D-03-0.581D-01 0.201D+00 Coeff-Com: -0.322D+00 0.367D+00-0.702D+00 0.151D+01 Coeff: 0.613D-03-0.199D-02 0.383D-02 0.528D-03-0.581D-01 0.201D+00 Coeff: -0.322D+00 0.367D+00-0.702D+00 0.151D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=2.25D-05 DE=-8.29D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212979332432269 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212979332432269 IErMin=11 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.512D-03-0.734D-03-0.345D-02 0.383D-01-0.118D+00 Coeff-Com: 0.184D+00-0.175D+00 0.193D+00-0.573D+00 0.145D+01 Coeff: -0.161D-03 0.512D-03-0.734D-03-0.345D-02 0.383D-01-0.118D+00 Coeff: 0.184D+00-0.175D+00 0.193D+00-0.573D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=5.79D-06 DE=-9.15D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212979332367283 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212979332367283 IErMin=12 ErrMin= 5.27D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.470D-03 0.857D-03 0.386D-03-0.140D-01 0.464D-01 Coeff-Com: -0.760D-01 0.798D-01-0.898D-01 0.211D+00-0.648D+00 0.149D+01 Coeff: 0.144D-03-0.470D-03 0.857D-03 0.386D-03-0.140D-01 0.464D-01 Coeff: -0.760D-01 0.798D-01-0.898D-01 0.211D+00-0.648D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=9.71D-07 DE=-6.50D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212979332363332 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212979332363332 IErMin=13 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-04 0.138D-03-0.240D-03-0.263D-03 0.533D-02-0.170D-01 Coeff-Com: 0.277D-01-0.295D-01 0.348D-01-0.808D-01 0.251D+00-0.745D+00 Coeff-Com: 0.155D+01 Coeff: -0.425D-04 0.138D-03-0.240D-03-0.263D-03 0.533D-02-0.170D-01 Coeff: 0.277D-01-0.295D-01 0.348D-01-0.808D-01 0.251D+00-0.745D+00 Coeff: 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=2.72D-07 DE=-3.95D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212979332362778 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.212979332362778 IErMin=14 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 4.82D-15 BMatP= 3.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.721D-04 0.127D-03 0.107D-03-0.255D-02 0.808D-02 Coeff-Com: -0.132D-01 0.140D-01-0.168D-01 0.394D-01-0.121D+00 0.371D+00 Coeff-Com: -0.102D+01 0.175D+01 Coeff: 0.222D-04-0.721D-04 0.127D-03 0.107D-03-0.255D-02 0.808D-02 Coeff: -0.132D-01 0.140D-01-0.168D-01 0.394D-01-0.121D+00 0.371D+00 Coeff: -0.102D+01 0.175D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.82D-07 DE=-5.54D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.212979332362906 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.80D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.212979332362778 IErMin=15 ErrMin= 3.80D-09 ErrMax= 3.80D-09 EMaxC= 1.00D-01 BMatC= 4.71D-16 BMatP= 4.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-05 0.230D-04-0.414D-04-0.843D-05 0.624D-03-0.193D-02 Coeff-Com: 0.339D-02-0.395D-02 0.517D-02-0.127D-01 0.412D-01-0.135D+00 Coeff-Com: 0.433D+00-0.103D+01 0.171D+01 Coeff: -0.707D-05 0.230D-04-0.414D-04-0.843D-05 0.624D-03-0.193D-02 Coeff: 0.339D-02-0.395D-02 0.517D-02-0.127D-01 0.412D-01-0.135D+00 Coeff: 0.433D+00-0.103D+01 0.171D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=8.35D-08 DE= 1.28D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.39D-09 MaxDP=8.35D-08 DE= 1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212979332363 A.U. after 16 cycles Convg = 0.6390D-08 -V/T = 1.0043 KE=-4.948068870719D+01 PE=-1.703070007643D+02 EE= 9.964513289392D+01 Leave Link 502 at Tue Nov 17 14:51:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:51:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212979332363 ONIOM: gridpoint 2 method: high system: model energy: -230.562144078104 ONIOM: gridpoint 3 method: low system: real energy: 0.550405768684 ONIOM: extrapolated energy = -230.224717641783 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1045) and UGrDif(L=0.2827) is 98.65 degs Angle of Force (L=0.1902) and UGrDif(L=0.2827) is 24.06 degs Angle of Force (L=0.1902) and DerCp (L=0.1045) is 75.33 degs Conical Intersection: SCoef= 0.08352644 EDif= -0.01180846 (' Scaled Projected Gradient of iVec State. ') -0.0003496886 0.0004525904 -0.0001043297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0043972359 0.0000255734 0.0015445883 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0061129131 0.0141416981 -0.0035317245 -0.0103601996 -0.0087856184 -0.0085779872 0.0042505293 -0.0044409835 0.0032573452 0.0094472872 0.0033227613 0.0071217075 0.0008411693 0.0010455960 -0.0008150287 0.0027351233 -0.0108510028 -0.0027184770 0.0016945742 0.0004918245 -0.0014161712 0.0008389931 0.0058115815 0.0041243859 0.0002634858 -0.0000667721 -0.0000282445 0.0011488749 -0.0011472484 0.0011439361 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:51:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349689 -0.000452590 0.000104330 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.004397236 -0.000025573 -0.001544588 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.006112913 -0.014141698 0.003531724 32 6 0.010360200 0.008785618 0.008577987 33 6 -0.004250529 0.004440983 -0.003257345 34 6 -0.009447287 -0.003322761 -0.007121707 35 1 -0.000841169 -0.001045596 0.000815029 36 6 -0.002735123 0.010851003 0.002718477 37 1 -0.001694574 -0.000491825 0.001416171 38 6 -0.000838993 -0.005811581 -0.004124386 39 1 -0.000263486 0.000066772 0.000028244 40 1 -0.001148875 0.001147248 -0.001143936 ------------------------------------------------------------------- Cartesian Forces: Max 0.014141698 RMS 0.002776552 Leave Link 716 at Tue Nov 17 14:51:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012865426 RMS 0.001586019 Search for a local minimum. Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- 0.00457 0.00524 0.00534 0.00557 0.00773 Eigenvalues --- 0.00804 0.00987 0.01024 0.01185 0.01404 Eigenvalues --- 0.01892 0.02005 0.02107 0.02170 0.02227 Eigenvalues --- 0.02509 0.03018 0.03367 0.03562 0.03618 Eigenvalues --- 0.03686 0.03788 0.03999 0.04111 0.04523 Eigenvalues --- 0.04728 0.04938 0.04959 0.04993 0.05033 Eigenvalues --- 0.05139 0.05312 0.05622 0.05976 0.06535 Eigenvalues --- 0.06933 0.07451 0.07550 0.07578 0.07681 Eigenvalues --- 0.07970 0.08107 0.08217 0.08296 0.08461 Eigenvalues --- 0.08566 0.08617 0.08756 0.08832 0.08997 Eigenvalues --- 0.11633 0.11740 0.11969 0.12243 0.12302 Eigenvalues --- 0.12381 0.12565 0.13279 0.13700 0.15662 Eigenvalues --- 0.15978 0.16031 0.16571 0.17725 0.20087 Eigenvalues --- 0.20835 0.21799 0.21891 0.21908 0.21937 Eigenvalues --- 0.23412 0.23707 0.24120 0.29282 0.29936 Eigenvalues --- 0.30087 0.30352 0.30413 0.30568 0.30616 Eigenvalues --- 0.30678 0.30767 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33747 0.34752 0.35253 Eigenvalues --- 0.36480 0.36491 0.36522 0.36573 0.39832 Eigenvalues --- 0.43084 0.47740 0.60614 1.344971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02368315 RMS(Int)= 0.00030462 Iteration 2 RMS(Cart)= 0.00048989 RMS(Int)= 0.00009552 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12385 0.00000 0.00000 0.00002 0.00002 2.12387 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87165 -0.00022 0.00000 -0.00052 -0.00049 2.87116 R4 2.80410 -0.00048 0.00000 -0.00043 -0.00037 2.80373 R5 2.12069 0.00000 0.00000 -0.00002 -0.00002 2.12067 R6 2.12130 0.00000 0.00000 0.00001 0.00001 2.12130 R7 2.88755 0.00004 0.00000 -0.00049 -0.00055 2.88700 R8 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 R9 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 R10 2.88187 0.00016 0.00000 -0.00003 -0.00006 2.88181 R11 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 R12 2.11979 0.00000 0.00000 -0.00001 -0.00001 2.11978 R13 2.88532 0.00012 0.00000 -0.00023 -0.00031 2.88501 R14 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R15 2.12036 0.00000 0.00000 0.00000 0.00000 2.12036 R16 2.89360 0.00021 0.00000 -0.00021 -0.00026 2.89334 R17 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 R18 2.11971 0.00001 0.00000 0.00001 0.00001 2.11973 R19 2.87579 0.00024 0.00000 0.00029 0.00026 2.87605 R20 2.12552 0.00000 0.00000 -0.00001 -0.00001 2.12551 R21 2.12000 0.00000 0.00000 -0.00001 -0.00001 2.12000 R22 2.87927 0.00017 0.00000 -0.00012 -0.00013 2.87914 R23 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 R24 2.12091 0.00000 0.00000 0.00002 0.00002 2.12093 R25 2.87776 0.00021 0.00000 0.00025 0.00024 2.87799 R26 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12051 R27 2.12134 0.00000 0.00000 -0.00001 -0.00001 2.12133 R28 2.87415 -0.00013 0.00000 -0.00007 -0.00001 2.87414 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12433 0.00000 0.00000 -0.00001 -0.00001 2.12432 R31 2.81149 0.00002 0.00000 0.00024 0.00027 2.81176 R32 2.78785 -0.00584 0.00000 -0.01572 -0.01579 2.77206 R33 2.71968 0.01205 0.00000 0.00055 0.00057 2.72025 R34 2.60961 0.01287 0.00000 0.01143 0.01142 2.62103 R35 2.02959 -0.00005 0.00000 0.00010 0.00010 2.02969 R36 2.74380 0.00080 0.00000 -0.00123 -0.00120 2.74260 R37 2.03136 -0.00018 0.00000 -0.00022 -0.00022 2.03114 R38 2.64037 0.00120 0.00000 -0.00613 -0.00606 2.63430 R39 2.03051 -0.00003 0.00000 -0.00018 -0.00018 2.03033 R40 2.74099 0.00775 0.00000 0.00507 0.00512 2.74611 R41 2.03643 0.00030 0.00000 0.00035 0.00035 2.03678 A1 1.90053 0.00000 0.00000 -0.00024 -0.00023 1.90030 A2 1.88593 0.00029 0.00000 0.00184 0.00183 1.88777 A3 1.93482 0.00002 0.00000 -0.00020 -0.00025 1.93458 A4 1.99338 -0.00032 0.00000 -0.00224 -0.00227 1.99111 A5 1.99030 -0.00007 0.00000 -0.00038 -0.00037 1.98993 A6 1.75351 0.00010 0.00000 0.00144 0.00150 1.75501 A7 1.88545 -0.00042 0.00000 -0.00069 -0.00066 1.88479 A8 1.95101 -0.00016 0.00000 0.00167 0.00168 1.95269 A9 1.87049 0.00095 0.00000 -0.00252 -0.00259 1.86790 A10 1.88522 0.00016 0.00000 0.00008 0.00006 1.88528 A11 1.91326 -0.00019 0.00000 0.00020 0.00019 1.91345 A12 1.95717 -0.00035 0.00000 0.00119 0.00124 1.95842 A13 1.86448 0.00016 0.00000 -0.00236 -0.00234 1.86214 A14 1.92980 -0.00046 0.00000 0.00210 0.00217 1.93197 A15 2.00518 0.00050 0.00000 0.00115 0.00100 2.00617 A16 1.87020 0.00007 0.00000 -0.00054 -0.00056 1.86964 A17 1.86038 -0.00028 0.00000 -0.00205 -0.00200 1.85838 A18 1.92656 -0.00001 0.00000 0.00126 0.00129 1.92785 A19 1.91549 0.00008 0.00000 0.00039 0.00037 1.91586 A20 1.90489 0.00016 0.00000 0.00063 0.00064 1.90553 A21 1.95134 -0.00041 0.00000 -0.00274 -0.00273 1.94861 A22 1.85941 -0.00007 0.00000 0.00083 0.00083 1.86024 A23 1.91039 0.00042 0.00000 -0.00062 -0.00065 1.90974 A24 1.92006 -0.00017 0.00000 0.00170 0.00172 1.92178 A25 1.88160 -0.00063 0.00000 0.00023 0.00029 1.88189 A26 1.92211 -0.00007 0.00000 0.00001 0.00001 1.92211 A27 2.01040 0.00114 0.00000 -0.00071 -0.00079 2.00961 A28 1.85571 0.00017 0.00000 0.00009 0.00007 1.85579 A29 1.86853 -0.00029 0.00000 -0.00052 -0.00049 1.86805 A30 1.91804 -0.00041 0.00000 0.00092 0.00094 1.91898 A31 1.89522 -0.00033 0.00000 -0.00068 -0.00065 1.89457 A32 1.91113 -0.00025 0.00000 -0.00063 -0.00055 1.91058 A33 1.98398 0.00094 0.00000 0.00267 0.00248 1.98647 A34 1.84780 0.00014 0.00000 -0.00023 -0.00026 1.84754 A35 1.90133 -0.00057 0.00000 -0.00054 -0.00045 1.90088 A36 1.91923 0.00001 0.00000 -0.00078 -0.00076 1.91846 A37 1.88430 0.00023 0.00000 0.00253 0.00248 1.88679 A38 1.93325 -0.00037 0.00000 -0.00088 -0.00089 1.93237 A39 1.97289 0.00024 0.00000 -0.00340 -0.00331 1.96958 A40 1.86782 0.00003 0.00000 0.00055 0.00056 1.86838 A41 1.88832 -0.00001 0.00000 0.00167 0.00167 1.89000 A42 1.91349 -0.00012 0.00000 -0.00015 -0.00021 1.91328 A43 1.96159 -0.00012 0.00000 -0.00239 -0.00241 1.95918 A44 1.85715 -0.00010 0.00000 -0.00059 -0.00052 1.85663 A45 1.94217 0.00041 0.00000 0.00652 0.00644 1.94861 A46 1.86857 0.00005 0.00000 -0.00099 -0.00101 1.86757 A47 1.96266 -0.00042 0.00000 -0.00310 -0.00305 1.95962 A48 1.86413 0.00021 0.00000 0.00050 0.00049 1.86462 A49 1.87093 -0.00036 0.00000 0.00058 0.00051 1.87144 A50 1.99647 -0.00031 0.00000 -0.00186 -0.00184 1.99463 A51 1.88366 0.00114 0.00000 0.00381 0.00389 1.88755 A52 1.88092 0.00019 0.00000 -0.00111 -0.00109 1.87983 A53 1.85208 -0.00028 0.00000 0.00045 0.00048 1.85256 A54 1.97181 -0.00041 0.00000 -0.00167 -0.00176 1.97005 A55 1.95157 -0.00025 0.00000 0.00117 0.00112 1.95269 A56 1.92119 -0.00002 0.00000 -0.00279 -0.00285 1.91834 A57 1.77492 0.00048 0.00000 0.00529 0.00549 1.78042 A58 1.90009 0.00007 0.00000 -0.00165 -0.00162 1.89847 A59 1.98894 -0.00006 0.00000 -0.00018 -0.00021 1.98873 A60 1.92442 -0.00022 0.00000 -0.00164 -0.00174 1.92269 A61 2.09022 0.00021 0.00000 -0.00248 -0.00285 2.08737 A62 2.08939 0.00236 0.00000 -0.00046 -0.00104 2.08835 A63 2.10227 -0.00255 0.00000 0.00549 0.00520 2.10747 A64 2.01759 0.00108 0.00000 0.00119 0.00121 2.01880 A65 2.09788 0.00001 0.00000 0.00397 0.00391 2.10179 A66 2.16742 -0.00107 0.00000 -0.00548 -0.00553 2.16189 A67 1.46722 0.00633 0.00000 0.00047 0.00054 1.46776 A68 2.11127 -0.00089 0.00000 0.00011 -0.00003 2.11124 A69 2.12085 -0.00249 0.00000 -0.00897 -0.00901 2.11184 A70 1.97926 0.00131 0.00000 -0.00245 -0.00228 1.97699 A71 2.15046 -0.00039 0.00000 0.00063 0.00053 2.15100 A72 2.15208 -0.00084 0.00000 0.00153 0.00144 2.15352 A73 2.12690 -0.00279 0.00000 -0.00622 -0.00628 2.12062 A74 2.07552 0.00162 0.00000 0.00786 0.00760 2.08312 A75 2.07998 0.00122 0.00000 -0.00297 -0.00323 2.07675 A76 2.16415 -0.00058 0.00000 -0.00635 -0.00697 2.15718 A77 2.10377 -0.00016 0.00000 0.00135 0.00077 2.10454 A78 2.01291 0.00076 0.00000 0.00127 0.00098 2.01388 D1 2.84169 -0.00010 0.00000 -0.00103 -0.00103 2.84066 D2 0.76987 0.00007 0.00000 -0.00167 -0.00168 0.76819 D3 -1.38119 -0.00004 0.00000 -0.00250 -0.00253 -1.38372 D4 0.72403 -0.00010 0.00000 -0.00058 -0.00057 0.72346 D5 -1.34778 0.00007 0.00000 -0.00122 -0.00122 -1.34901 D6 2.78434 -0.00004 0.00000 -0.00205 -0.00207 2.78227 D7 -1.41392 0.00008 0.00000 0.00007 0.00005 -1.41387 D8 2.79745 0.00025 0.00000 -0.00057 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0.00077 0.00000 -0.00077 -0.00086 1.49928 D46 -0.57197 0.00014 0.00000 -0.00071 -0.00073 -0.57270 D47 1.43798 -0.00001 0.00000 -0.00169 -0.00169 1.43629 D48 -2.69117 0.00048 0.00000 -0.00129 -0.00133 -2.69250 D49 1.43639 -0.00002 0.00000 -0.00042 -0.00043 1.43596 D50 -2.83685 -0.00017 0.00000 -0.00141 -0.00139 -2.83824 D51 -0.68281 0.00032 0.00000 -0.00101 -0.00103 -0.68384 D52 -0.53070 -0.00013 0.00000 -0.00099 -0.00100 -0.53170 D53 1.50909 -0.00016 0.00000 0.00067 0.00064 1.50974 D54 -2.61879 -0.00042 0.00000 -0.00270 -0.00273 -2.62152 D55 -2.64649 0.00008 0.00000 -0.00151 -0.00150 -2.64799 D56 -0.60669 0.00005 0.00000 0.00015 0.00014 -0.60655 D57 1.54860 -0.00021 0.00000 -0.00322 -0.00323 1.54538 D58 1.61892 0.00023 0.00000 -0.00050 -0.00052 1.61840 D59 -2.62447 0.00020 0.00000 0.00116 0.00113 -2.62335 D60 -0.46917 -0.00006 0.00000 -0.00221 -0.00224 -0.47142 D61 -1.29807 0.00043 0.00000 0.01571 0.01567 -1.28240 D62 0.74184 0.00036 0.00000 0.01287 0.01285 0.75469 D63 2.76617 0.00077 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0.42920 D82 0.55479 -0.00005 0.00000 0.00339 0.00340 0.55819 D83 2.66912 -0.00014 0.00000 0.00016 0.00013 2.66925 D84 -1.57406 -0.00015 0.00000 -0.00016 -0.00023 -1.57429 D85 -1.50252 0.00012 0.00000 0.00538 0.00540 -1.49712 D86 0.61181 0.00003 0.00000 0.00215 0.00213 0.61394 D87 2.65182 0.00002 0.00000 0.00183 0.00177 2.65358 D88 1.42277 -0.00026 0.00000 -0.00781 -0.00770 1.41506 D89 -1.77358 -0.00003 0.00000 0.04552 0.04549 -1.72809 D90 -0.68007 -0.00024 0.00000 -0.01250 -0.01246 -0.69253 D91 2.40678 -0.00001 0.00000 0.04083 0.04073 2.44751 D92 -2.82277 -0.00013 0.00000 -0.00895 -0.00886 -2.83162 D93 0.26408 0.00010 0.00000 0.04438 0.04433 0.30841 D94 2.35498 0.00372 0.00000 0.06254 0.06255 2.41753 D95 -0.76169 0.00325 0.00000 0.07630 0.07635 -0.68534 D96 -0.73145 0.00333 0.00000 0.00900 0.00897 -0.72249 D97 2.43506 0.00287 0.00000 0.02276 0.02277 2.45783 D98 -1.85760 -0.00197 0.00000 -0.05543 -0.05545 -1.91305 D99 0.29621 -0.00108 0.00000 -0.06583 -0.06588 0.23032 D100 1.22886 -0.00165 0.00000 -0.00198 -0.00189 1.22697 D101 -2.90052 -0.00076 0.00000 -0.01238 -0.01232 -2.91285 D102 -0.12105 0.00211 0.00000 -0.00166 -0.00166 -0.12270 D103 3.07530 0.00033 0.00000 0.00402 0.00399 3.07930 D104 2.99451 0.00262 0.00000 -0.01587 -0.01583 2.97867 D105 -0.09233 0.00083 0.00000 -0.01020 -0.01018 -0.10251 D106 -1.22443 0.00306 0.00000 -0.00377 -0.00401 -1.22844 D107 1.96002 0.00186 0.00000 0.03283 0.03275 1.99277 D108 2.91385 0.00062 0.00000 -0.00177 -0.00191 2.91194 D109 -0.18488 -0.00058 0.00000 0.03483 0.03485 -0.15004 D110 -2.92954 -0.00144 0.00000 0.04892 0.04885 -2.88069 D111 0.13840 -0.00107 0.00000 -0.00920 -0.00916 0.12924 D112 0.15724 0.00036 0.00000 0.04321 0.04315 0.20039 D113 -3.05800 0.00073 0.00000 -0.01492 -0.01486 -3.07286 D114 -2.52152 -0.00216 0.00000 -0.04300 -0.04317 -2.56469 D115 0.69096 -0.00249 0.00000 0.01330 0.01330 0.70426 D116 0.57711 -0.00095 0.00000 -0.07943 -0.07954 0.49757 D117 -2.49359 -0.00128 0.00000 -0.02313 -0.02307 -2.51666 Item Value Threshold Converged? Maximum Force 0.012865 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.162357 0.001800 NO RMS Displacement 0.023591 0.001200 NO Predicted change in Energy=-6.010940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:51:41 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375088 1.583370 1.941438 2 1 0 -0.556293 0.511815 1.654907 3 1 0 -1.088351 1.865755 2.763964 4 6 0 -0.502493 2.436128 0.690440 5 1 0 -0.639578 3.502916 1.010633 6 1 0 -1.392275 2.141999 0.072473 7 6 0 0.808410 2.296319 -0.081547 8 1 0 1.116369 1.219911 -0.001701 9 1 0 0.652400 2.515265 -1.170518 10 6 0 1.968756 3.120009 0.466841 11 1 0 1.942259 3.113110 1.591119 12 1 0 1.843970 4.188869 0.150200 13 6 0 3.315656 2.584389 -0.012459 14 1 0 3.445137 2.890096 -1.083604 15 1 0 3.310505 1.462394 -0.003036 16 6 0 4.533680 3.107647 0.753606 17 1 0 5.422097 3.085207 0.069506 18 1 0 4.375463 4.186900 1.015174 19 6 0 4.858072 2.311843 2.009695 20 1 0 3.895841 1.897979 2.419501 21 1 0 5.515435 1.436059 1.765908 22 6 0 5.514378 3.158256 3.093265 23 1 0 6.579384 3.410619 2.848275 24 1 0 4.946928 4.126035 3.125960 25 6 0 5.374283 2.518150 4.468063 26 1 0 5.751748 1.464753 4.384185 27 1 0 5.962373 3.028164 5.276876 28 6 0 3.892126 2.411714 4.792278 29 1 0 3.662125 1.498624 5.407377 30 1 0 3.557713 3.323249 5.358821 31 6 0 3.278941 2.396845 3.436664 32 6 0 3.245007 1.146374 2.670504 33 6 0 2.724155 3.608608 2.892614 34 6 0 2.064863 0.891994 1.987649 35 1 0 4.082930 0.474670 2.688336 36 6 0 1.452180 2.939457 3.094234 37 1 0 2.926258 4.561794 3.346331 38 6 0 1.052780 1.805703 2.277647 39 1 0 1.927542 0.041680 1.345423 40 1 0 0.755794 3.334647 3.815734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123906 0.000000 3 H 1.124737 1.829275 0.000000 4 C 1.519350 2.153154 2.228914 0.000000 5 H 2.149653 3.060835 2.440463 1.122209 0.000000 6 H 2.199947 2.420840 2.722647 1.122546 1.816258 7 C 2.449782 2.839391 3.446740 1.527736 2.178395 8 H 2.476356 2.458363 3.595387 2.139850 3.052914 9 H 3.407114 3.668484 4.351117 2.191621 2.720677 10 C 3.166907 3.819692 4.024404 2.573861 2.691790 11 H 2.798736 3.607432 3.480812 2.691902 2.674845 12 H 3.862820 4.641781 4.563675 2.978229 2.716411 13 C 4.294339 4.697623 5.255496 3.885139 4.187396 14 H 5.045050 5.400658 6.033702 4.351678 4.631012 15 H 4.168838 4.313293 5.212381 3.996000 4.560089 16 C 5.275450 5.784333 6.098447 5.081138 5.194699 17 H 6.274312 6.699028 7.150741 5.992297 6.148504 18 H 5.495823 6.183665 6.188638 5.192793 5.061471 19 C 5.284061 5.716758 6.010645 5.521914 5.713225 20 H 4.309102 4.725203 4.996184 4.756532 5.013058 21 H 5.894979 6.142672 6.692588 6.194532 6.536553 22 C 6.204255 6.776840 6.736098 6.519031 6.505945 23 H 7.247474 7.793913 7.822267 7.467186 7.449756 24 H 6.015986 6.746259 6.454804 6.203525 6.005991 25 C 6.349246 6.863742 6.715297 6.986677 7.006434 26 H 6.596909 6.938907 7.040801 7.328223 7.508929 27 H 7.305887 7.870430 7.574868 7.948609 7.874768 28 C 5.198323 5.765513 5.405301 6.011518 6.002325 29 H 5.321561 5.731481 5.448802 6.361796 6.469405 30 H 5.492960 6.208718 5.517561 6.250283 6.046178 31 C 4.031051 4.630012 4.450598 4.673599 4.739600 32 C 3.718547 3.985471 4.393658 4.430336 4.837196 33 C 3.822517 4.677968 4.193958 4.078668 3.855868 34 C 2.536434 2.669403 3.390226 3.264723 3.884002 35 H 4.654138 4.753078 5.355650 5.372617 5.855514 36 C 2.550847 3.463967 2.777806 3.138839 3.005716 37 H 4.663005 5.602803 4.870817 4.829963 4.392253 38 C 1.483670 2.156633 2.196486 2.309878 2.711076 39 H 2.834457 2.546810 3.799357 3.473824 4.322307 40 H 2.803365 3.789344 2.581615 3.486845 3.137510 6 7 8 9 10 6 H 0.000000 7 C 2.211459 0.000000 8 H 2.673770 1.122439 0.000000 9 H 2.421786 1.121665 1.805365 0.000000 10 C 3.522579 1.524991 2.134588 2.186196 0.000000 11 H 3.790576 2.179581 2.608328 3.106090 1.124612 12 H 3.830013 2.169755 3.060587 2.442353 1.121738 13 C 4.729433 2.524686 2.588200 2.904963 1.526682 14 H 5.029584 2.882537 3.063200 2.819119 2.153239 15 H 4.752232 2.638575 2.207494 3.088216 2.183750 16 C 6.042629 3.902995 3.976437 4.372357 2.580934 17 H 6.879340 4.683083 4.692940 4.961099 3.476298 18 H 6.191697 4.183415 4.523135 4.629559 2.689083 19 C 6.545878 4.557774 4.386157 5.276629 3.373674 20 H 5.790705 3.993263 3.747994 4.877416 3.003314 21 H 7.147205 5.129252 4.745834 5.782421 4.135480 22 C 7.606564 5.741821 5.716509 6.498624 4.412596 23 H 8.535914 6.567318 6.539579 7.216752 5.197459 24 H 7.310655 5.546467 5.735939 6.284686 4.117343 25 C 8.077687 6.449447 6.308253 7.354576 5.288633 26 H 8.371774 6.713484 6.386132 7.613255 5.691791 27 H 9.053284 7.470718 7.390325 8.368259 6.252507 28 C 7.090431 5.768605 5.666345 6.786861 4.786486 29 H 7.377134 6.237652 5.984704 7.304842 5.468573 30 H 7.337793 6.181493 6.254549 7.192075 5.147578 31 C 5.762204 4.300168 4.228977 5.304608 3.325568 32 C 5.407904 3.851385 3.417190 4.832072 3.221829 33 C 5.200879 3.773303 4.082636 4.690055 2.587225 34 C 4.145144 2.798639 2.228157 3.821528 2.699286 35 H 6.292901 4.659737 4.073349 5.551876 4.050012 36 C 4.225861 3.303582 3.557305 4.359781 2.683774 37 H 5.934921 4.622554 5.064899 5.455331 3.359616 38 C 3.309711 2.422028 2.354278 3.543109 2.417732 39 H 4.129519 2.893458 1.964935 3.751608 3.201517 40 H 4.477569 4.033571 4.378920 5.054185 3.568254 11 12 13 14 15 11 H 0.000000 12 H 1.800880 0.000000 13 C 2.176518 2.183272 0.000000 14 H 3.076122 2.402669 1.121416 0.000000 15 H 2.671758 3.099658 1.122047 1.795575 0.000000 16 C 2.723402 2.961027 1.531090 2.146531 2.185297 17 H 3.798073 3.745341 2.166709 2.296977 2.664133 18 H 2.721253 2.675191 2.178821 2.636679 3.097389 19 C 3.052736 4.008212 2.557819 3.449531 2.677240 20 H 2.445248 3.822052 2.592721 3.668675 2.530027 21 H 3.951030 4.864991 3.052913 3.810522 2.826936 22 C 3.875372 4.816191 3.848276 4.669037 4.161741 23 H 4.813718 5.505401 4.417961 5.055109 4.755116 24 H 3.522753 4.299703 3.858418 4.637171 4.423062 25 C 4.517696 5.822230 4.931269 5.889055 5.036321 26 H 5.003049 6.373239 5.149622 6.103178 5.020695 27 H 5.454661 6.677671 5.931198 6.841874 6.112405 28 C 3.813313 5.376069 4.842276 5.912245 4.922858 29 H 4.486461 6.179080 5.538371 6.641997 5.421948 30 H 4.104805 5.551212 5.427260 6.457951 5.680968 31 C 2.388680 4.008908 3.454414 4.550137 3.564510 32 C 2.594277 4.191851 3.044860 4.144146 2.692948 33 C 1.597113 2.938072 3.136615 4.104435 3.651689 34 C 2.259562 3.780794 2.903294 3.915376 2.416569 35 H 3.570395 5.024974 3.511968 4.524224 2.969128 36 C 1.590499 3.222091 3.640077 4.629108 3.902328 37 H 2.479457 3.394948 3.917044 4.763206 4.579540 38 C 1.723892 3.291123 3.312332 4.265828 3.227490 39 H 3.081276 4.316795 3.199386 4.039399 2.397781 40 H 2.530946 3.917903 4.665924 5.606577 4.961339 16 17 18 19 20 16 C 0.000000 17 H 1.121508 0.000000 18 H 1.121712 1.789821 0.000000 19 C 1.521938 2.163458 2.176654 0.000000 20 H 2.155305 3.043262 2.727879 1.124772 0.000000 21 H 2.186962 2.367737 3.070873 1.121854 1.806554 22 C 2.537388 3.026049 2.583350 1.523574 2.159148 23 H 2.943525 3.027667 2.969872 2.207587 3.110198 24 H 2.614565 3.263590 2.187623 2.131956 2.562830 25 C 3.853740 4.435217 3.962930 2.520439 2.601348 26 H 4.167000 4.620714 4.544719 2.674775 2.737163 27 H 4.744202 5.235633 4.692872 3.522366 3.703034 28 C 4.148106 5.009888 4.201358 2.947167 2.427758 29 H 5.000615 5.840173 5.198762 3.692676 3.023494 30 H 4.712430 5.613327 4.503540 3.732361 3.284102 31 C 3.046048 4.050273 3.204726 2.130052 1.289982 32 C 3.030143 3.906915 3.641818 2.096894 1.025425 33 C 2.846173 3.939896 2.566325 2.648537 2.126720 34 C 3.539355 4.445275 4.140167 3.133444 2.133303 35 H 3.298321 3.932752 4.082364 2.106324 1.460508 36 C 3.873302 4.993041 3.797919 3.629080 2.740697 37 H 3.379434 4.375740 2.770385 3.252811 2.982451 38 C 4.016767 5.060034 4.278335 3.848145 2.848092 39 H 4.067229 4.806551 4.825373 3.766020 2.910960 40 H 4.868324 5.989226 4.655263 4.597455 3.724698 21 22 23 24 25 21 H 0.000000 22 C 2.174360 0.000000 23 H 2.490460 1.121582 0.000000 24 H 3.067395 1.122347 1.803841 0.000000 25 C 2.914188 1.522969 2.207370 2.137561 0.000000 26 H 2.629076 2.142609 2.613502 3.051768 1.122123 27 H 3.880908 2.232885 2.534773 2.619711 1.122560 28 C 3.570147 2.464888 3.463858 2.613067 1.520932 29 H 4.086438 3.397107 4.326099 3.709296 2.203005 30 H 4.505905 2.998083 3.929499 2.749554 2.177512 31 C 2.952362 2.386388 3.502408 2.422564 2.338580 32 C 2.461108 3.062097 4.034411 3.461553 3.105931 33 C 3.712234 2.833447 3.860565 2.294101 3.270217 34 C 3.500232 4.272877 5.240710 4.478958 4.443996 35 H 1.956326 3.068329 3.857156 3.777628 3.001804 36 C 4.531523 4.068086 5.154679 3.690832 4.177057 37 H 4.355662 2.955051 3.862460 2.078836 3.380473 38 C 4.507083 4.732915 5.783141 4.611719 4.897029 39 H 3.872219 5.062943 5.936998 5.382282 5.269138 40 H 5.519113 4.816346 5.903893 4.320611 4.735255 26 27 28 29 30 26 H 0.000000 27 H 1.812598 0.000000 28 C 2.126375 2.213767 0.000000 29 H 2.326929 2.765441 1.124714 0.000000 30 H 3.036069 2.424083 1.124143 1.828255 0.000000 31 C 2.807377 3.314476 1.487920 2.199396 2.151889 32 C 3.053165 4.209321 2.553776 2.790796 3.473272 33 C 3.998402 4.062964 2.530896 3.414068 2.618859 34 C 4.434474 5.529269 3.676191 3.822798 4.416378 35 H 2.577037 4.093064 2.866203 2.935769 3.939764 36 C 4.724936 5.011351 3.019140 3.508631 3.115914 37 H 4.318819 3.911141 2.765233 3.764629 2.445986 38 C 5.160819 5.881656 3.840899 4.086342 4.251031 39 H 5.087609 6.376148 4.621413 4.650907 5.434474 40 H 5.364625 5.416394 3.412041 3.788281 3.198749 31 32 33 34 35 31 C 0.000000 32 C 1.466912 0.000000 33 C 1.439496 2.526503 0.000000 34 C 2.416238 1.386989 2.938302 0.000000 35 H 2.213854 1.074067 3.421925 2.176630 0.000000 36 C 1.936167 2.570782 1.451322 2.406660 3.627778 37 H 2.195348 3.496203 1.074834 4.006925 4.298306 38 C 2.578480 2.322694 2.534195 1.394013 3.334985 39 H 3.427298 2.170692 3.968799 1.074405 2.576159 40 H 2.718352 3.506604 2.191266 3.319956 4.529937 36 37 38 39 40 36 C 0.000000 37 H 2.206454 0.000000 38 C 1.453180 3.499720 0.000000 39 H 3.417809 5.043064 2.178537 0.000000 40 H 1.077818 2.537152 2.188969 4.280077 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0787915 0.4774086 0.3934264 Leave Link 202 at Tue Nov 17 14:51:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:51:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 593.255231107 ECS= 6.942024291 EG= 0.789936014 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 600.987191412 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.4270429206 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 Leave Link 301 at Tue Nov 17 14:51:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:51:42 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:51:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:51:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.527691583407659 DIIS: error= 3.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.527691583407659 IErMin= 1 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 8.42D-04 BMatP= 8.42D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.34D-04 MaxDP=6.88D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.524682879135526 Delta-E= -0.003008704272 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.524682879135526 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 8.42D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.504D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.495D+00 0.149D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=4.53D-04 MaxDP=5.17D-03 DE=-3.01D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.523939023002413 Delta-E= -0.000743856133 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.523939023002413 IErMin= 3 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: 0.228D+00-0.831D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D+00-0.828D+00 0.160D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=2.18D-03 DE=-7.44D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.523854628173694 Delta-E= -0.000084394829 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.523854628173694 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 8.19D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.989D-01 0.383D+00-0.928D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.988D-01 0.382D+00-0.927D+00 0.164D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=9.75D-05 MaxDP=1.44D-03 DE=-8.44D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.523835321384695 Delta-E= -0.000019306789 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.523835321384695 IErMin= 5 ErrMin= 8.45D-05 ErrMax= 8.45D-05 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.322D-01 0.892D-02-0.644D+00 0.161D+01 Coeff: -0.103D-01 0.322D-01 0.892D-02-0.644D+00 0.161D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.72D-05 MaxDP=1.34D-03 DE=-1.93D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.523825909967513 Delta-E= -0.000009411417 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.523825909967513 IErMin= 6 ErrMin= 5.38D-05 ErrMax= 5.38D-05 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-01-0.103D+00 0.236D+00-0.314D+00-0.487D+00 0.164D+01 Coeff: 0.275D-01-0.103D+00 0.236D+00-0.314D+00-0.487D+00 0.164D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.10D-03 DE=-9.41D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.523821192792184 Delta-E= -0.000004717175 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.523821192792184 IErMin= 7 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-02-0.148D-01 0.335D-01-0.671D-02-0.129D+00-0.348D+00 Coeff-Com: 0.146D+01 Coeff: 0.382D-02-0.148D-01 0.335D-01-0.671D-02-0.129D+00-0.348D+00 Coeff: 0.146D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=7.32D-04 DE=-4.72D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.523819596903195 Delta-E= -0.000001595889 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.523819596903195 IErMin= 8 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.328D-02 0.275D-02 0.637D-02 0.570D-01-0.197D+00 Coeff-Com: -0.267D+00 0.140D+01 Coeff: 0.115D-02-0.328D-02 0.275D-02 0.637D-02 0.570D-01-0.197D+00 Coeff: -0.267D+00 0.140D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=4.14D-04 DE=-1.60D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.523819199999252 Delta-E= -0.000000396904 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.523819199999252 IErMin= 9 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.607D-02 0.136D-01-0.225D-01 0.268D-01 0.271D-01 Coeff-Com: -0.121D+00-0.230D+00 0.131D+01 Coeff: 0.164D-02-0.607D-02 0.136D-01-0.225D-01 0.268D-01 0.271D-01 Coeff: -0.121D+00-0.230D+00 0.131D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.67D-04 DE=-3.97D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.523819128423725 Delta-E= -0.000000071576 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.523819128423725 IErMin=10 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-03-0.332D-02 0.749D-02-0.165D-01 0.275D-01-0.175D-01 Coeff-Com: 0.225D-01-0.408D-01-0.356D+00 0.138D+01 Coeff: 0.899D-03-0.332D-02 0.749D-02-0.165D-01 0.275D-01-0.175D-01 Coeff: 0.225D-01-0.408D-01-0.356D+00 0.138D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=6.66D-05 DE=-7.16D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.523819108758858 Delta-E= -0.000000019665 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.523819108758858 IErMin=11 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-03-0.274D-02 0.571D-02-0.871D-02 0.471D-02 0.635D-02 Coeff-Com: -0.107D-01 0.191D-01 0.188D-01-0.724D+00 0.169D+01 Coeff: 0.762D-03-0.274D-02 0.571D-02-0.871D-02 0.471D-02 0.635D-02 Coeff: -0.107D-01 0.191D-01 0.188D-01-0.724D+00 0.169D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=4.41D-05 DE=-1.97D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.523819099006914 Delta-E= -0.000000009752 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.523819099006914 IErMin=12 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.130D-02 0.299D-02-0.520D-02 0.491D-02-0.309D-02 Coeff-Com: 0.959D-03 0.209D-02 0.769D-02-0.135D-01-0.624D+00 0.163D+01 Coeff: 0.345D-03-0.130D-02 0.299D-02-0.520D-02 0.491D-02-0.309D-02 Coeff: 0.959D-03 0.209D-02 0.769D-02-0.135D-01-0.624D+00 0.163D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.10D-05 DE=-9.75D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.523819094982855 Delta-E= -0.000000004024 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.523819094982855 IErMin=13 ErrMin= 6.21D-07 ErrMax= 6.21D-07 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-04-0.270D-03 0.441D-03-0.476D-03-0.326D-03 0.184D-02 Coeff-Com: -0.318D-02 0.600D-02 0.230D-02 0.148D-01-0.679D-01-0.445D+00 Coeff-Com: 0.149D+01 Coeff: 0.812D-04-0.270D-03 0.441D-03-0.476D-03-0.326D-03 0.184D-02 Coeff: -0.318D-02 0.600D-02 0.230D-02 0.148D-01-0.679D-01-0.445D+00 Coeff: 0.149D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.84D-05 DE=-4.02D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.523819093864177 Delta-E= -0.000000001119 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.523819093864177 IErMin=14 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 5.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-05-0.242D-04 0.501D-04-0.233D-03 0.679D-03-0.104D-02 Coeff-Com: 0.118D-02-0.239D-02 0.526D-02 0.119D-01 0.767D-02-0.100D+00 Coeff-Com: -0.287D+00 0.136D+01 Coeff: 0.773D-05-0.242D-04 0.501D-04-0.233D-03 0.679D-03-0.104D-02 Coeff: 0.118D-02-0.239D-02 0.526D-02 0.119D-01 0.767D-02-0.100D+00 Coeff: -0.287D+00 0.136D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=8.36D-06 DE=-1.12D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.523819093653174 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.523819093653174 IErMin=15 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-05-0.397D-04 0.872D-04-0.392D-04-0.215D-03 0.406D-03 Coeff-Com: -0.485D-03 0.822D-03-0.217D-03-0.478D-03 0.933D-02 0.669D-02 Coeff-Com: -0.429D-01-0.321D+00 0.135D+01 Coeff: 0.979D-05-0.397D-04 0.872D-04-0.392D-04-0.215D-03 0.406D-03 Coeff: -0.485D-03 0.822D-03-0.217D-03-0.478D-03 0.933D-02 0.669D-02 Coeff: -0.429D-01-0.321D+00 0.135D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.67D-06 DE=-2.11D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.523819093620659 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.523819093620659 IErMin=16 ErrMin= 6.62D-08 ErrMax= 6.62D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.440D-04-0.891D-04 0.106D-03-0.551D-04-0.331D-04 Coeff-Com: 0.207D-03-0.368D-03 0.526D-04 0.914D-03 0.113D-02-0.701D-03 Coeff-Com: 0.106D-01 0.180D-01-0.440D+00 0.141D+01 Coeff: -0.120D-04 0.440D-04-0.891D-04 0.106D-03-0.551D-04-0.331D-04 Coeff: 0.207D-03-0.368D-03 0.526D-04 0.914D-03 0.113D-02-0.701D-03 Coeff: 0.106D-01 0.180D-01-0.440D+00 0.141D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=8.82D-07 DE=-3.25D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.523819093618954 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.523819093618954 IErMin=17 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 5.09D-14 BMatP= 3.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.463D-05 0.846D-05 0.585D-05-0.321D-04 0.136D-04 Coeff-Com: -0.333D-04 0.646D-04-0.113D-03-0.310D-03-0.199D-03-0.403D-03 Coeff-Com: -0.488D-03-0.261D-02 0.806D-01-0.582D+00 0.151D+01 Coeff: 0.121D-05-0.463D-05 0.846D-05 0.585D-05-0.321D-04 0.136D-04 Coeff: -0.333D-04 0.646D-04-0.113D-03-0.310D-03-0.199D-03-0.403D-03 Coeff: -0.488D-03-0.261D-02 0.806D-01-0.582D+00 0.151D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.07D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.523819093616908 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.41D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.523819093616908 IErMin=18 ErrMin= 6.41D-09 ErrMax= 6.41D-09 EMaxC= 1.00D-01 BMatC= 6.47D-15 BMatP= 5.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.90D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.93D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.93D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.136D-05 0.616D-05 0.675D-05-0.344D-04-0.707D-05 0.140D-03 Coeff-Com: -0.454D-03 0.631D-03 0.482D-04 0.269D-03 0.115D-03-0.425D-02 Coeff-Com: 0.533D-01-0.427D+00 0.138D+01 Coeff: -0.136D-05 0.616D-05 0.675D-05-0.344D-04-0.707D-05 0.140D-03 Coeff: -0.454D-03 0.631D-03 0.482D-04 0.269D-03 0.115D-03-0.425D-02 Coeff: 0.533D-01-0.427D+00 0.138D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=8.11D-08 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=6.24D-09 MaxDP=8.11D-08 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.523819093617 A.U. after 19 cycles Convg = 0.6238D-08 -V/T = 1.0036 KE=-1.447822978230D+02 PE=-1.171708895008D+03 EE= 6.285879690038D+02 Leave Link 502 at Tue Nov 17 14:51:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:51:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:51:43 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.3563465471 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:51:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.682D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:51:44 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:51:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.913439785103 Leave Link 401 at Tue Nov 17 14:51:45 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:51:46 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000397 CU -0.000344 UV -0.000491 TOTAL -230.566244 ITN= 1 MaxIt= 64 E= -230.5650121574 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5663989006 DE=-1.39D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5665720118 DE=-1.73D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5665789362 DE=-6.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5665637493 DE= 1.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5665517645 DE= 1.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5665427983 DE= 8.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5665370040 DE= 5.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5665333568 DE= 3.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5665311160 DE= 2.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5665297611 DE= 1.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5665289463 DE= 8.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5665284608 DE= 4.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5665281721 DE= 2.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5665280015 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5665279011 DE= 1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5665278423 DE= 5.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5665278080 DE= 3.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5665277882 DE= 1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5665277769 DE= 1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5665277705 DE= 6.38D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5759295874 ( 1) 0.7328273 ( 9) 0.4645855 ( 14)-0.2065914 ( 5) 0.1824087 ( 22)-0.1425294 ( 13)-0.1337469 ( 4)-0.1268735 ( 11)-0.1178549 ( 20) 0.0997836 ( 47) 0.0925850 ( 64)-0.0791866 ( 52) 0.0686187 ( 2)-0.0670164 ( 17)-0.0615430 ( 6) 0.0567716 ( 101)-0.0565792 ( 69)-0.0562370 ( 38) 0.0550405 ( 30)-0.0537321 ( 28)-0.0536074 ( 23)-0.0522683 ( 21)-0.0448184 ( 73) 0.0441207 ( 41)-0.0432508 ( 78) 0.0420168 ( 37)-0.0417111 ( 7)-0.0411891 ( 152)-0.0405204 ( 131) 0.0379955 ( 67) 0.0358720 ( 68)-0.0352987 ( 53) 0.0348961 ( 58)-0.0332424 ( 125) 0.0315743 ( 80)-0.0287143 ( 59)-0.0285564 ( 49) 0.0278961 ( 57)-0.0278250 ( 45)-0.0275505 ( 88) 0.0274092 ( 32) 0.0272948 ( 96) 0.0272569 ( 29)-0.0253900 ( 24)-0.0253709 ( 19) 0.0246454 ( 26)-0.0230216 ( 3)-0.0229277 ( 65)-0.0229269 ( 109) 0.0226646 ( 91)-0.0221192 ( ( 2) EIGENVALUE -230.5665277670 ( 9) 0.7437219 ( 1)-0.4498380 ( 22)-0.1983971 ( 20) 0.1734473 ( 14) 0.1360435 ( 5)-0.1305336 ( 64)-0.1247053 ( 13) 0.1014247 ( 38) 0.0883118 ( 23)-0.0863610 ( 2)-0.0846089 ( 4) 0.0832680 ( 6) 0.0816048 ( 11) 0.0800099 ( 78) 0.0685877 ( 7)-0.0675454 ( 152)-0.0653036 ( 21)-0.0642358 ( 131) 0.0607789 ( 68)-0.0576273 ( 47)-0.0572683 ( 53) 0.0568403 ( 52)-0.0510018 ( 17) 0.0466453 ( 96) 0.0430869 ( 30) 0.0405562 ( 45)-0.0388718 ( 106)-0.0356629 ( 19) 0.0352982 ( 69) 0.0350502 ( 101) 0.0347304 ( 109) 0.0342630 ( 28) 0.0337011 ( 26)-0.0335580 ( 41) 0.0320100 ( 81) 0.0293683 ( 37) 0.0281682 ( 43) 0.0268735 ( 128)-0.0268109 ( 73)-0.0264181 ( 48) 0.0258782 ( 77)-0.0243094 ( 67)-0.0234792 ( 108) 0.0230631 ( 59) 0.0222514 ( 154)-0.0216818 ( 166)-0.0216212 ( 58) 0.0215791 ( 32)-0.0210125 ( 105) 0.0208060 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192423D+01 2 -0.712836D-02 0.121493D+01 3 0.106322D-03 -0.215501D+00 0.180299D+01 4 -0.458417D-01 -0.160360D+00 0.303694D+00 0.148456D+00 5 -0.241247D-01 0.921782D+00 -0.162300D+00 0.132860D+00 0.822847D+00 6 0.548537D-03 0.877205D-01 0.284070D-01 0.280188D-02 -0.108921D-01 6 6 0.865477D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193431D+01 2 0.712840D-02 0.160221D+01 3 -0.106232D-03 0.215501D+00 0.177389D+01 4 0.458418D-01 0.160360D+00 -0.303694D+00 0.142869D+00 5 0.241247D-01 -0.921782D+00 0.162300D+00 -0.132860D+00 0.470618D+00 6 -0.548508D-03 -0.877204D-01 -0.284070D-01 -0.280188D-02 0.108921D-01 6 6 0.761106D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192927D+01 2 0.192010D-07 0.140857D+01 3 0.446850D-07 -0.159377D-07 0.178844D+01 4 0.234529D-07 -0.416545D-07 0.443658D-07 0.145662D+00 5 -0.428579D-07 -0.107239D-06 0.931819D-07 -0.164629D-07 0.646732D+00 6 0.148434D-07 0.182250D-07 -0.589020D-08 -0.160881D-08 0.177114D-07 6 6 0.813291D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 14:57:06 2009, MaxMem= 104857600 cpu: 319.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 14:57:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 14:57:06 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0094018 Derivative Coupling -0.0001010487 0.0006316939 0.0021150238 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0116987309 0.0045176269 -0.0052891627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0499619663 -0.0361950499 -0.0299597533 0.0118495374 0.0216992958 0.0242101567 -0.0375801642 -0.0260354724 0.0365510785 -0.0160801121 0.0128798221 -0.0062742377 -0.0031980431 -0.0032908093 0.0073080011 -0.0172852641 0.0254121786 -0.0234301684 -0.0009903611 0.0009555535 0.0007328846 0.0094402173 -0.0079725473 0.0017788699 -0.0004078184 -0.0000868686 -0.0000408182 -0.0073076402 0.0074845767 -0.0077018742 Unscaled Gradient Difference -0.0025346187 -0.0112302327 0.0165476061 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123765484 -0.0029457205 0.0008605712 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021034223 0.0998075206 0.0145573601 -0.0599513968 -0.0471530025 -0.0535443928 0.0821448980 -0.0547695408 0.0499567873 0.0926250724 -0.0211531155 0.0148511564 0.0057939268 0.0081851200 -0.0075356945 -0.1026445274 -0.0782395622 -0.0867178003 0.0046502922 -0.0011785063 0.0025008259 -0.0338642841 0.0981905278 0.0587598428 0.0019392802 -0.0004482866 -0.0000813908 0.0015682314 0.0109347988 -0.0101548713 Gradient of iOther State 0.0013963481 0.0064666575 -0.0114506272 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0205651779 -0.0009270340 0.0046072832 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0396091119 -0.0303674846 0.0050374215 0.0248705870 0.0119789786 0.0144093940 -0.0230268662 0.0491517390 -0.0542290945 -0.0456005681 0.0084867101 0.0002683715 -0.0009178023 -0.0024361610 -0.0009206358 0.0837530124 0.0240879452 0.0723570172 -0.0014346906 0.0006192199 -0.0035539210 0.0177550498 -0.0543709228 -0.0388583701 -0.0008078071 0.0003227356 -0.0001010783 0.0041870269 -0.0130123833 0.0124342395 Gradient of iVec State. -0.0011382706 -0.0047635753 0.0050969789 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0081886295 -0.0038727545 0.0054678544 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0417125342 0.0694400359 0.0195947816 -0.0350808098 -0.0351740239 -0.0391349989 0.0591180319 -0.0056178018 -0.0042723072 0.0470245042 -0.0126664054 0.0151195279 0.0048761245 0.0057489590 -0.0084563303 -0.0188915150 -0.0541516170 -0.0143607832 0.0032156016 -0.0005592864 -0.0010530951 -0.0161092343 0.0438196051 0.0199014727 0.0011314730 -0.0001255510 -0.0001824691 0.0057552583 -0.0020775845 0.0022793682 The angle between DerCp and UGrDif has cos=-0.255 and it is: 1.829 rad or :104.79 degrees. The length**2 of DerCp is:0.0119 and GrDif is:0.0798 But the length of DerCp is:0.1090 and GrDif is:0.2824 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1090) and UGrDif(L=0.2824) is 104.79 degs Angle of Force (L=0.1533) and UGrDif(L=0.2824) is 32.37 degs Angle of Force (L=0.1533) and DerCp (L=0.1090) is 136.13 degs Projected Gradient of iVec State. -0.0002427758 0.0000250958 0.0003574826 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0040389353 0.0006932658 0.0011149492 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0029061441 0.0036223487 -0.0087762424 -0.0030694352 -0.0005810557 -0.0001804384 -0.0009772626 -0.0044084454 0.0043624712 -0.0007390263 0.0052444865 0.0046502346 0.0002210870 0.0001060393 -0.0000072015 0.0073391244 -0.0048090937 0.0010863112 0.0006783853 0.0006195841 -0.0014550720 0.0040619578 0.0000873655 -0.0012874622 0.0000773385 -0.0000196454 -0.0001822903 -0.0004043137 -0.0005799454 0.0003172581 Projected Ivec Gradient: RMS= 0.00162 MAX= 0.00878 Leave Link 1003 at Tue Nov 17 14:58:27 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.069440036 RMS 0.013996297 Leave Link 716 at Tue Nov 17 14:58:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 14:58:28 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.608273993 ECS= 2.236374226 EG= 0.228587224 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.073235444 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.3576572784 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 Leave Link 301 at Tue Nov 17 14:58:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 14:58:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:58:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:58:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.211464020818127 DIIS: error= 3.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211464020818127 IErMin= 1 ErrMin= 3.91D-03 ErrMax= 3.91D-03 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 4.56D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-03 MaxDP=7.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209567842900555 Delta-E= -0.001896177918 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209567842900555 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 8.62D-05 BMatP= 4.56D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.641D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.630D+00 0.163D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=6.86D-03 DE=-1.90D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.209007931924248 Delta-E= -0.000559910976 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.209007931924248 IErMin= 3 ErrMin= 3.04D-04 ErrMax= 3.04D-04 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 8.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.291D+00-0.879D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.290D+00-0.876D+00 0.159D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=2.18D-03 DE=-5.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208967840466443 Delta-E= -0.000040091458 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208967840466443 IErMin= 4 ErrMin= 9.97D-05 ErrMax= 9.97D-05 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D+00 0.682D+00-0.136D+01 0.190D+01 Coeff: -0.221D+00 0.682D+00-0.136D+01 0.190D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=1.20D-03 DE=-4.01D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208957189990542 Delta-E= -0.000010650476 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208957189990542 IErMin= 5 ErrMin= 7.50D-05 ErrMax= 7.50D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 5.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D+00-0.892D+00 0.181D+01-0.305D+01 0.285D+01 Coeff: 0.288D+00-0.892D+00 0.181D+01-0.305D+01 0.285D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=1.48D-03 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208948131106951 Delta-E= -0.000009058884 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208948131106951 IErMin= 6 ErrMin= 4.85D-05 ErrMax= 4.85D-05 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-01 0.216D+00-0.454D+00 0.985D+00-0.195D+01 0.227D+01 Coeff: -0.692D-01 0.216D+00-0.454D+00 0.985D+00-0.195D+01 0.227D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=1.47D-03 DE=-9.06D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208943474573218 Delta-E= -0.000004656534 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208943474573218 IErMin= 7 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 9.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.645D-01 0.140D+00-0.298D+00 0.625D+00-0.111D+01 Coeff-Com: 0.168D+01 Coeff: 0.205D-01-0.645D-01 0.140D+00-0.298D+00 0.625D+00-0.111D+01 Coeff: 0.168D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=5.56D-04 DE=-4.66D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208942733293469 Delta-E= -0.000000741280 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208942733293469 IErMin= 8 ErrMin= 6.47D-06 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-03-0.180D-02-0.415D-04 0.327D-01-0.143D+00 0.227D+00 Coeff-Com: -0.635D+00 0.152D+01 Coeff: 0.786D-03-0.180D-02-0.415D-04 0.327D-01-0.143D+00 0.227D+00 Coeff: -0.635D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=2.59D-04 DE=-7.41D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208942614011377 Delta-E= -0.000000119282 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208942614011377 IErMin= 9 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03 0.189D-02-0.157D-02-0.164D-01 0.820D-01-0.112D+00 Coeff-Com: 0.194D+00-0.677D+00 0.153D+01 Coeff: -0.698D-03 0.189D-02-0.157D-02-0.164D-01 0.820D-01-0.112D+00 Coeff: 0.194D+00-0.677D+00 0.153D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=6.11D-05 DE=-1.19D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208942605907808 Delta-E= -0.000000008104 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208942605907808 IErMin=10 ErrMin= 8.68D-07 ErrMax= 8.68D-07 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.721D-03 0.662D-03 0.463D-02-0.270D-01 0.397D-01 Coeff-Com: -0.591D-01 0.209D+00-0.696D+00 0.153D+01 Coeff: 0.266D-03-0.721D-03 0.662D-03 0.463D-02-0.270D-01 0.397D-01 Coeff: -0.591D-01 0.209D+00-0.696D+00 0.153D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=1.32D-05 DE=-8.10D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208942605234654 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208942605234654 IErMin=11 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.714D-03 0.167D-02-0.473D-02 0.131D-01-0.167D-01 Coeff-Com: 0.231D-01-0.784D-01 0.254D+00-0.738D+00 0.155D+01 Coeff: 0.223D-03-0.714D-03 0.167D-02-0.473D-02 0.131D-01-0.167D-01 Coeff: 0.231D-01-0.784D-01 0.254D+00-0.738D+00 0.155D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=3.32D-06 DE=-6.73D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208942605176929 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208942605176929 IErMin=12 ErrMin= 6.26D-08 ErrMax= 6.26D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 5.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-04 0.255D-03-0.549D-03 0.129D-02-0.278D-02 0.323D-02 Coeff-Com: -0.444D-02 0.133D-01-0.449D-01 0.153D+00-0.536D+00 0.142D+01 Coeff: -0.813D-04 0.255D-03-0.549D-03 0.129D-02-0.278D-02 0.323D-02 Coeff: -0.444D-02 0.133D-01-0.449D-01 0.153D+00-0.536D+00 0.142D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=9.47D-07 DE=-5.77D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208942605172950 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208942605172950 IErMin=13 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 3.42D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.984D-04 0.185D-03-0.272D-03 0.469D-04 0.180D-03 Coeff-Com: -0.385D-03 0.271D-02-0.830D-02 0.161D-01 0.412D-01-0.467D+00 Coeff-Com: 0.142D+01 Coeff: 0.325D-04-0.984D-04 0.185D-03-0.272D-03 0.469D-04 0.180D-03 Coeff: -0.385D-03 0.271D-02-0.830D-02 0.161D-01 0.412D-01-0.467D+00 Coeff: 0.142D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=2.16D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208942605172624 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.20D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208942605172624 IErMin=14 ErrMin= 6.20D-09 ErrMax= 6.20D-09 EMaxC= 1.00D-01 BMatC= 3.68D-15 BMatP= 3.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.331D-04-0.580D-04 0.697D-04 0.983D-04-0.224D-03 Coeff-Com: 0.351D-03-0.189D-02 0.603D-02-0.147D-01 0.273D-02 0.175D+00 Coeff-Com: -0.835D+00 0.167D+01 Coeff: -0.111D-04 0.331D-04-0.580D-04 0.697D-04 0.983D-04-0.224D-03 Coeff: 0.351D-03-0.189D-02 0.603D-02-0.147D-01 0.273D-02 0.175D+00 Coeff: -0.835D+00 0.167D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.05D-07 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208942605172652 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.71D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.208942605172624 IErMin=15 ErrMin= 2.71D-09 ErrMax= 2.71D-09 EMaxC= 1.00D-01 BMatC= 3.06D-16 BMatP= 3.68D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.137D-04 0.226D-04-0.227D-04-0.667D-04 0.127D-03 Coeff-Com: -0.193D-03 0.102D-02-0.319D-02 0.771D-02-0.213D-02-0.864D-01 Coeff-Com: 0.454D+00-0.110D+01 0.173D+01 Coeff: 0.464D-05-0.137D-04 0.226D-04-0.227D-04-0.667D-04 0.127D-03 Coeff: -0.193D-03 0.102D-02-0.319D-02 0.771D-02-0.213D-02-0.864D-01 Coeff: 0.454D+00-0.110D+01 0.173D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=4.63D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.27D-09 MaxDP=4.63D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208942605173 A.U. after 16 cycles Convg = 0.4266D-08 -V/T = 1.0042 KE=-4.947789948719D+01 PE=-1.703178297830D+02 EE= 9.964701459699D+01 Leave Link 502 at Tue Nov 17 14:58:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:58:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.208942605173 ONIOM: gridpoint 2 method: high system: model energy: -230.566527767024 ONIOM: gridpoint 3 method: low system: real energy: 0.523819093617 ONIOM: extrapolated energy = -230.251651278580 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1101) and UGrDif(L=0.2817) is 104.09 degs Angle of Force (L=0.1533) and UGrDif(L=0.2817) is 33.00 degs Angle of Force (L=0.1533) and DerCp (L=0.1101) is 136.10 degs Conical Intersection: SCoef= 0.06675934 EDif= -0.00940182 (' Scaled Projected Gradient of iVec State. ') -0.0002984997 -0.0005228022 0.0010641802 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0022937912 0.0003717973 0.0008342806 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037335623 0.0102907961 -0.0075989158 -0.0070269947 -0.0036471935 -0.0036637971 0.0043650686 -0.0081625843 0.0078348821 0.0053837923 0.0038808300 0.0056180421 0.0005958387 0.0006400691 -0.0004827679 0.0004219440 -0.0099364879 -0.0047907740 0.0009850962 0.0005445056 -0.0012853696 0.0017229559 0.0064127946 0.0030477294 0.0002052636 -0.0000498981 -0.0001878772 -0.0003271114 0.0001781732 -0.0003896129 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 14:58:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298500 0.000522802 -0.001064180 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.002293791 -0.000371797 -0.000834281 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.003733562 -0.010290796 0.007598916 32 6 0.007026995 0.003647193 0.003663797 33 6 -0.004365069 0.008162584 -0.007834882 34 6 -0.005383792 -0.003880830 -0.005618042 35 1 -0.000595839 -0.000640069 0.000482768 36 6 -0.000421944 0.009936488 0.004790774 37 1 -0.000985096 -0.000544506 0.001285370 38 6 -0.001722956 -0.006412795 -0.003047729 39 1 -0.000205264 0.000049898 0.000187877 40 1 0.000327111 -0.000178173 0.000389613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010290796 RMS 0.002351392 Leave Link 716 at Tue Nov 17 14:58:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012219333 RMS 0.001206450 Search for a local minimum. Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- 0.00489 0.00524 0.00537 0.00562 0.00738 Eigenvalues --- 0.00814 0.00973 0.01022 0.01226 0.01343 Eigenvalues --- 0.01890 0.01929 0.02104 0.02137 0.02238 Eigenvalues --- 0.02539 0.02955 0.03364 0.03550 0.03620 Eigenvalues --- 0.03692 0.03787 0.03995 0.04106 0.04520 Eigenvalues --- 0.04725 0.04938 0.04963 0.04995 0.05033 Eigenvalues --- 0.05130 0.05305 0.05616 0.05984 0.06529 Eigenvalues --- 0.06933 0.07431 0.07579 0.07609 0.07659 Eigenvalues --- 0.07991 0.08145 0.08256 0.08269 0.08433 Eigenvalues --- 0.08551 0.08636 0.08765 0.08825 0.09005 Eigenvalues --- 0.11634 0.11756 0.11984 0.12247 0.12291 Eigenvalues --- 0.12392 0.12569 0.13399 0.13758 0.15677 Eigenvalues --- 0.15958 0.16024 0.16533 0.17516 0.20034 Eigenvalues --- 0.20838 0.21802 0.21887 0.21906 0.21934 Eigenvalues --- 0.23266 0.23673 0.24091 0.29284 0.29937 Eigenvalues --- 0.30080 0.30355 0.30414 0.30567 0.30616 Eigenvalues --- 0.30679 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33778 0.34748 0.35259 Eigenvalues --- 0.36481 0.36491 0.36522 0.36580 0.39454 Eigenvalues --- 0.43155 0.47692 0.64264 1.153711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02606526 RMS(Int)= 0.00023694 Iteration 2 RMS(Cart)= 0.00044969 RMS(Int)= 0.00008159 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12387 0.00000 0.00000 0.00002 0.00002 2.12390 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12544 R3 2.87116 -0.00016 0.00000 -0.00011 -0.00007 2.87109 R4 2.80373 -0.00027 0.00000 -0.00031 -0.00025 2.80348 R5 2.12067 0.00000 0.00000 -0.00002 -0.00002 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12131 R7 2.88700 0.00000 0.00000 -0.00081 -0.00086 2.88614 R8 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 R9 2.11964 0.00000 0.00000 -0.00001 -0.00001 2.11963 R10 2.88181 0.00016 0.00000 -0.00049 -0.00052 2.88130 R11 2.12521 0.00000 0.00000 0.00001 0.00001 2.12522 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11977 R13 2.88501 0.00005 0.00000 -0.00074 -0.00081 2.88420 R14 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R15 2.12036 0.00000 0.00000 -0.00001 -0.00001 2.12035 R16 2.89334 0.00020 0.00000 -0.00081 -0.00086 2.89248 R17 2.11934 0.00000 0.00000 0.00000 0.00000 2.11934 R18 2.11973 0.00000 0.00000 0.00002 0.00002 2.11975 R19 2.87605 0.00017 0.00000 -0.00015 -0.00019 2.87585 R20 2.12551 0.00000 0.00000 -0.00001 -0.00001 2.12550 R21 2.12000 0.00000 0.00000 -0.00001 -0.00001 2.11999 R22 2.87914 0.00019 0.00000 -0.00050 -0.00051 2.87862 R23 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 R24 2.12093 0.00000 0.00000 0.00002 0.00002 2.12095 R25 2.87799 0.00016 0.00000 -0.00010 -0.00013 2.87786 R26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12050 R27 2.12133 0.00000 0.00000 -0.00001 -0.00001 2.12132 R28 2.87414 -0.00009 0.00000 -0.00020 -0.00015 2.87400 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12432 0.00000 0.00000 -0.00002 -0.00002 2.12431 R31 2.81176 -0.00006 0.00000 -0.00012 -0.00008 2.81169 R32 2.77206 -0.00059 0.00000 -0.00966 -0.00961 2.76245 R33 2.72025 0.01222 0.00000 0.00970 0.00978 2.73003 R34 2.62103 0.00817 0.00000 0.01005 0.01010 2.63113 R35 2.02969 -0.00005 0.00000 0.00004 0.00004 2.02973 R36 2.74260 0.00009 0.00000 -0.00034 -0.00035 2.74225 R37 2.03114 -0.00013 0.00000 0.00006 0.00006 2.03121 R38 2.63430 0.00193 0.00000 -0.00171 -0.00171 2.63259 R39 2.03033 -0.00012 0.00000 -0.00028 -0.00028 2.03005 R40 2.74611 0.00880 0.00000 0.01167 0.01160 2.75771 R41 2.03678 -0.00002 0.00000 -0.00018 -0.00018 2.03660 A1 1.90030 -0.00003 0.00000 -0.00140 -0.00140 1.89890 A2 1.88777 0.00024 0.00000 0.00123 0.00122 1.88899 A3 1.93458 -0.00002 0.00000 -0.00132 -0.00136 1.93321 A4 1.99111 -0.00016 0.00000 -0.00494 -0.00498 1.98613 A5 1.98993 0.00009 0.00000 -0.00258 -0.00260 1.98733 A6 1.75501 -0.00012 0.00000 0.00974 0.00981 1.76482 A7 1.88479 -0.00019 0.00000 0.00066 0.00066 1.88545 A8 1.95269 -0.00007 0.00000 -0.00231 -0.00230 1.95039 A9 1.86790 0.00040 0.00000 0.00364 0.00361 1.87150 A10 1.88528 0.00007 0.00000 -0.00053 -0.00053 1.88475 A11 1.91345 -0.00014 0.00000 -0.00012 -0.00011 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0.00000 0.01796 0.01797 0.57616 D83 2.66925 -0.00006 0.00000 0.01350 0.01347 2.68272 D84 -1.57429 -0.00015 0.00000 0.01604 0.01593 -1.55836 D85 -1.49712 0.00004 0.00000 0.01957 0.01958 -1.47754 D86 0.61394 0.00002 0.00000 0.01512 0.01509 0.62903 D87 2.65358 -0.00007 0.00000 0.01766 0.01755 2.67114 D88 1.41506 -0.00030 0.00000 -0.01164 -0.01152 1.40354 D89 -1.72809 0.00023 0.00000 0.04473 0.04477 -1.68332 D90 -0.69253 -0.00031 0.00000 -0.01487 -0.01485 -0.70737 D91 2.44751 0.00022 0.00000 0.04151 0.04144 2.48895 D92 -2.83162 -0.00029 0.00000 -0.01021 -0.01013 -2.84175 D93 0.30841 0.00024 0.00000 0.04617 0.04616 0.35457 D94 2.41753 0.00189 0.00000 0.05887 0.05880 2.47633 D95 -0.68534 0.00188 0.00000 0.07697 0.07698 -0.60836 D96 -0.72249 0.00135 0.00000 0.00187 0.00185 -0.72064 D97 2.45783 0.00134 0.00000 0.01997 0.02003 2.47785 D98 -1.91305 -0.00005 0.00000 -0.04993 -0.04994 -1.96299 D99 0.23032 -0.00091 0.00000 -0.06682 -0.06682 0.16350 D100 1.22697 0.00049 0.00000 0.00710 0.00716 1.23413 D101 -2.91285 -0.00037 0.00000 -0.00979 -0.00972 -2.92257 D102 -0.12270 0.00105 0.00000 -0.00278 -0.00275 -0.12545 D103 3.07930 0.00049 0.00000 0.00557 0.00560 3.08490 D104 2.97867 0.00108 0.00000 -0.02140 -0.02136 2.95731 D105 -0.10251 0.00051 0.00000 -0.01304 -0.01301 -0.11552 D106 -1.22844 0.00071 0.00000 -0.00190 -0.00203 -1.23047 D107 1.99277 0.00023 0.00000 0.00686 0.00679 1.99956 D108 2.91194 0.00065 0.00000 0.01200 0.01189 2.92383 D109 -0.15004 0.00017 0.00000 0.02076 0.02072 -0.12932 D110 -2.88069 -0.00050 0.00000 0.00566 0.00567 -2.87503 D111 0.12924 0.00003 0.00000 -0.00050 -0.00047 0.12877 D112 0.20039 0.00008 0.00000 -0.00271 -0.00269 0.19770 D113 -3.07286 0.00061 0.00000 -0.00887 -0.00883 -3.08169 D114 -2.56469 0.00041 0.00000 -0.00201 -0.00203 -2.56672 D115 0.70426 -0.00008 0.00000 0.00461 0.00458 0.70884 D116 0.49757 0.00086 0.00000 -0.01048 -0.01053 0.48704 D117 -2.51666 0.00038 0.00000 -0.00386 -0.00392 -2.52058 Item Value Threshold Converged? Maximum Force 0.012219 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.175970 0.001800 NO RMS Displacement 0.025976 0.001200 NO Predicted change in Energy=-3.727662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 14:58:33 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376132 1.584187 1.926663 2 1 0 -0.556891 0.513110 1.638023 3 1 0 -1.097890 1.866673 2.741709 4 6 0 -0.496838 2.440046 0.677164 5 1 0 -0.632796 3.506611 0.998549 6 1 0 -1.386439 2.148571 0.057676 7 6 0 0.813215 2.300065 -0.095330 8 1 0 1.123109 1.224266 -0.014713 9 1 0 0.656438 2.517487 -1.184491 10 6 0 1.970843 3.128153 0.451414 11 1 0 1.945788 3.120325 1.575724 12 1 0 1.841490 4.196537 0.135002 13 6 0 3.318848 2.598022 -0.029513 14 1 0 3.449584 2.909472 -1.098851 15 1 0 3.316808 1.475992 -0.025180 16 6 0 4.532061 3.121529 0.743081 17 1 0 5.423116 3.105077 0.062253 18 1 0 4.368505 4.198925 1.009034 19 6 0 4.854772 2.321497 1.996791 20 1 0 3.894110 1.899844 2.402292 21 1 0 5.518196 1.451035 1.750405 22 6 0 5.503901 3.167564 3.084564 23 1 0 6.563820 3.435415 2.834003 24 1 0 4.924740 4.127939 3.128586 25 6 0 5.387259 2.515511 4.455857 26 1 0 5.766351 1.463783 4.359347 27 1 0 5.989380 3.022601 5.256134 28 6 0 3.912993 2.405860 4.812947 29 1 0 3.702140 1.500078 5.445465 30 1 0 3.589279 3.322413 5.377589 31 6 0 3.259398 2.370723 3.476772 32 6 0 3.224235 1.116033 2.727470 33 6 0 2.729193 3.588119 2.907651 34 6 0 2.050254 0.869048 2.020810 35 1 0 4.043371 0.423384 2.781455 36 6 0 1.445166 2.940686 3.102325 37 1 0 2.933051 4.538406 3.366712 38 6 0 1.047445 1.799448 2.284396 39 1 0 1.910982 0.011104 1.389493 40 1 0 0.738625 3.353776 3.803499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123918 0.000000 3 H 1.124736 1.828369 0.000000 4 C 1.519314 2.154052 2.225391 0.000000 5 H 2.150113 3.061982 2.438096 1.122200 0.000000 6 H 2.198264 2.420822 2.714178 1.122547 1.815900 7 C 2.452649 2.841639 3.448034 1.527279 2.177906 8 H 2.479155 2.461642 3.597691 2.140337 3.052704 9 H 3.408303 3.668280 4.349283 2.191301 2.721425 10 C 3.173088 3.825694 4.031613 2.571751 2.687289 11 H 2.806099 3.614534 3.492154 2.690096 2.670477 12 H 3.866817 4.645314 4.567619 2.974387 2.709945 13 C 4.302018 4.706261 5.265179 3.883788 4.183053 14 H 5.054327 5.411550 6.042917 4.353026 4.628335 15 H 4.178421 4.324226 5.224735 3.995820 4.557499 16 C 5.277750 5.788109 6.104549 5.075292 5.185489 17 H 6.278567 6.705358 7.157978 5.988843 6.141006 18 H 5.494586 6.183881 6.190560 5.184145 5.049002 19 C 5.283077 5.717086 6.016307 5.513184 5.702138 20 H 4.308228 4.724251 5.003635 4.748506 5.004505 21 H 5.898466 6.148091 6.702838 6.189558 6.528812 22 C 6.198597 6.772874 6.737471 6.506438 6.490413 23 H 7.239699 7.789400 7.821206 7.449537 7.427330 24 H 6.001211 6.733279 6.444771 6.184818 5.984088 25 C 6.362457 6.876243 6.739172 6.993341 7.012582 26 H 6.607764 6.949300 7.063772 7.330696 7.511137 27 H 7.326264 7.889356 7.608409 7.960990 7.887617 28 C 5.234728 5.800217 5.448825 6.045865 6.035353 29 H 5.387146 5.797419 5.521320 6.422745 6.526324 30 H 5.536678 6.250381 5.571049 6.290383 6.085707 31 C 4.029709 4.625558 4.447509 4.685288 4.751947 32 C 3.717943 3.980870 4.386847 4.450073 4.855998 33 C 3.823758 4.676108 4.199699 4.086615 3.867076 34 C 2.531330 2.659027 3.380201 3.280411 3.898783 35 H 4.648670 4.741086 5.340152 5.395226 5.878059 36 C 2.557225 3.470669 2.784005 3.146971 3.010659 37 H 4.663887 5.600988 4.876194 4.837450 4.403187 38 C 1.483537 2.155541 2.194565 2.319132 2.718643 39 H 2.827371 2.530647 3.784829 3.493533 4.340761 40 H 2.810096 3.799609 2.590687 3.483567 3.126003 6 7 8 9 10 6 H 0.000000 7 C 2.210167 0.000000 8 H 2.675334 1.122442 0.000000 9 H 2.419177 1.121661 1.805154 0.000000 10 C 3.519368 1.524717 2.135582 2.185580 0.000000 11 H 3.788471 2.178984 2.607936 3.105580 1.124617 12 H 3.823567 2.169564 3.061516 2.442257 1.121736 13 C 4.727508 2.524144 2.590114 2.903255 1.526252 14 H 5.030272 2.885979 3.070466 2.821817 2.153559 15 H 4.751816 2.636663 2.208119 3.083226 2.183666 16 C 6.036975 3.899686 3.974269 4.370453 2.577780 17 H 6.876406 4.682314 4.693978 4.961941 3.474214 18 H 6.182913 4.179160 4.519872 4.627983 2.684451 19 C 6.537796 4.551001 4.378969 5.271145 3.369856 20 H 5.783017 3.986252 3.738551 4.871244 3.002270 21 H 7.143240 5.124884 4.741715 5.778203 4.133258 22 C 7.594550 5.732959 5.707299 6.491944 4.406533 23 H 8.518836 6.552821 6.527303 7.203336 5.183298 24 H 7.292418 5.535287 5.723989 6.278105 4.110029 25 C 8.084653 6.456129 6.311599 7.361671 5.299320 26 H 8.374706 6.713946 6.383531 7.612860 5.696310 27 H 9.065903 7.480168 7.395703 8.377175 6.264593 28 C 7.124800 5.806118 5.699642 6.825458 4.828730 29 H 7.439251 6.299705 6.044917 7.366664 5.530693 30 H 7.378153 6.221300 6.289764 7.232590 5.188861 31 C 5.772639 4.329979 4.250713 5.340815 3.374443 32 C 5.426992 3.896556 3.456300 4.884781 3.286343 33 C 5.208942 3.787868 4.087483 4.710434 2.611468 34 C 4.159559 2.838331 2.264759 3.864457 2.751884 35 H 6.314909 4.715054 4.121638 5.620081 4.127983 36 C 4.232649 3.321860 3.572918 4.379267 2.709024 37 H 5.942980 4.635688 5.068870 5.475447 3.378405 38 C 3.317222 2.443068 2.371173 3.563937 2.444984 39 H 4.149154 2.940941 2.016011 3.805421 3.255698 40 H 4.472091 4.039398 4.388779 5.058278 3.578511 11 12 13 14 15 11 H 0.000000 12 H 1.801330 0.000000 13 C 2.175977 2.182865 0.000000 14 H 3.075583 2.401020 1.121417 0.000000 15 H 2.673278 3.098965 1.122040 1.795902 0.000000 16 C 2.717002 2.960503 1.530636 2.146960 2.185145 17 H 3.792444 3.744946 2.166442 2.298097 2.664225 18 H 2.711839 2.673900 2.177900 2.636338 3.096777 19 C 3.045916 4.007730 2.557623 3.450111 2.677420 20 H 2.443102 3.824742 2.594621 3.670825 2.530919 21 H 3.947042 4.864718 3.053002 3.811097 2.828328 22 C 3.865100 4.813726 3.846597 4.667739 4.161166 23 H 4.796745 5.492204 4.408037 5.044048 4.749458 24 H 3.507253 4.297986 3.859162 4.640256 4.423179 25 C 4.528210 5.836790 4.940008 5.896149 5.044508 26 H 5.008931 6.381032 5.151588 6.103225 5.022399 27 H 5.468601 6.693961 5.937177 6.844647 6.117754 28 C 3.854863 5.420408 4.882556 5.951280 4.962617 29 H 4.548062 6.239706 5.597122 6.699123 5.484252 30 H 4.146815 5.594960 5.462108 6.491095 5.716067 31 C 2.429291 4.063432 3.514147 4.611154 3.614900 32 C 2.641615 4.257038 3.131485 4.231777 2.777628 33 C 1.614491 2.974184 3.155141 4.126933 3.661675 34 C 2.297229 3.830410 2.966902 3.981676 2.481656 35 H 3.623138 5.107708 3.627055 4.646503 3.084328 36 C 1.616602 3.246419 3.665584 4.654948 3.928060 37 H 2.488630 3.428166 3.930429 4.781368 4.585910 38 C 1.747557 3.316088 3.339337 4.295205 3.254039 39 H 3.114988 4.369946 3.269222 4.118214 2.474579 40 H 2.544548 3.922298 4.681954 5.619585 4.983159 16 17 18 19 20 16 C 0.000000 17 H 1.121506 0.000000 18 H 1.121723 1.790279 0.000000 19 C 1.521835 2.163203 2.176431 0.000000 20 H 2.156961 3.044048 2.729834 1.124764 0.000000 21 H 2.185799 2.365323 3.069580 1.121848 1.806667 22 C 2.535574 3.024036 2.580824 1.523302 2.159638 23 H 2.932323 3.015448 2.955142 2.205126 3.109936 24 H 2.618720 3.270631 2.192474 2.132859 2.560100 25 C 3.857892 4.433129 3.968921 2.523528 2.612598 26 H 4.165210 4.612665 4.545280 2.673635 2.743264 27 H 4.743544 5.225310 4.695619 3.521676 3.714183 28 C 4.178425 5.033733 4.229933 2.970657 2.463263 29 H 5.042845 5.875096 5.235431 3.727821 3.075315 30 H 4.733694 5.626988 4.523245 3.746078 3.311950 31 C 3.107482 4.108514 3.265298 2.176691 1.333826 32 C 3.109698 3.986822 3.710336 2.155386 1.081125 33 C 2.855416 3.948017 2.581700 2.636680 2.112508 34 C 3.586869 4.495773 4.181634 3.158403 2.146596 35 H 3.416690 4.060694 4.183527 2.208371 1.531658 36 C 3.889428 5.009305 3.809323 3.637446 2.751494 37 H 3.383462 4.378847 2.781083 3.237959 2.969133 38 C 4.033126 5.078296 4.291093 3.853698 2.850874 39 H 4.118574 4.865113 4.870525 3.791125 2.919914 40 H 4.879575 6.000269 4.658256 4.612208 3.746249 21 22 23 24 25 21 H 0.000000 22 C 2.174088 0.000000 23 H 2.491039 1.121584 0.000000 24 H 3.068777 1.122357 1.803594 0.000000 25 C 2.910279 1.522900 2.204752 2.139041 0.000000 26 H 2.620748 2.144020 2.617243 3.053000 1.122121 27 H 3.870655 2.229893 2.523315 2.623298 1.122557 28 C 3.587134 2.469513 3.464547 2.612711 1.520854 29 H 4.117515 3.405982 4.330644 3.710570 2.202284 30 H 4.514337 2.991275 3.915418 2.736849 2.175640 31 C 2.988032 2.413831 3.530711 2.445896 2.346777 32 C 2.515778 3.087584 4.067396 3.481981 3.102343 33 C 3.699309 2.811969 3.838373 2.271705 3.257721 34 C 3.526819 4.282807 5.255454 4.484441 4.447010 35 H 2.072255 3.123387 3.927817 3.823746 2.997774 36 C 4.542722 4.065110 5.149501 3.676641 4.189620 37 H 4.339042 2.927130 3.831821 2.047441 3.361767 38 C 4.515989 4.729907 5.780039 4.600864 4.905300 39 H 3.900725 5.074010 5.954949 5.390317 5.268695 40 H 5.538946 4.822801 5.905886 4.310267 4.768444 26 27 28 29 30 26 H 0.000000 27 H 1.812148 0.000000 28 C 2.127956 2.210920 0.000000 29 H 2.332795 2.754158 1.124713 0.000000 30 H 3.038250 2.421802 1.124135 1.827087 0.000000 31 C 2.808254 3.323233 1.487880 2.197680 2.151195 32 C 3.040774 4.204185 2.547009 2.786285 3.467636 33 C 3.980522 4.057586 2.535602 3.427396 2.628867 34 C 4.430784 5.533699 3.691560 3.854243 4.433459 35 H 2.557505 4.082513 2.841508 2.893554 3.917968 36 C 4.736452 5.029461 3.049990 3.558032 3.149565 37 H 4.297234 3.899837 2.756744 3.760871 2.439858 38 C 5.165865 5.894917 3.869454 4.138766 4.283478 39 H 5.078798 6.375999 4.632812 4.677200 5.448519 40 H 5.399914 5.458045 3.463257 3.861952 3.256528 31 32 33 34 35 31 C 0.000000 32 C 1.461826 0.000000 33 C 1.444669 2.527596 0.000000 34 C 2.415964 1.392337 2.939522 0.000000 35 H 2.211381 1.074086 3.429072 2.179384 0.000000 36 C 1.938171 2.575841 1.451134 2.414019 3.631863 37 H 2.194873 3.493717 1.074868 4.006866 4.302179 38 C 2.576985 2.324174 2.532996 1.393107 3.334095 39 H 3.426771 2.176163 3.971059 1.074256 2.579655 40 H 2.725333 3.513344 2.195409 3.327495 4.533554 36 37 38 39 40 36 C 0.000000 37 H 2.199184 0.000000 38 C 1.459320 3.496971 0.000000 39 H 3.425380 5.044847 2.178238 0.000000 40 H 1.077724 2.531726 2.195217 4.286642 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0638209 0.4758825 0.3908894 Leave Link 202 at Tue Nov 17 14:58:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 14:58:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 591.498109221 ECS= 6.873703844 EG= 0.781590285 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 599.153403351 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.5932548594 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 Leave Link 301 at Tue Nov 17 14:58:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 14:58:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:58:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 14:58:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.470834000908781 DIIS: error= 3.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.470834000908781 IErMin= 1 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 8.68D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.26D-04 MaxDP=6.02D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.467899879255356 Delta-E= -0.002934121653 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.467899879255356 IErMin= 2 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.68D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: -0.451D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.445D+00 0.144D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=4.86D-03 DE=-2.93D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.467214772311650 Delta-E= -0.000685106944 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.467214772311650 IErMin= 3 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 9.39D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.173D+00-0.708D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.172D+00-0.706D+00 0.153D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=4.37D-03 DE=-6.85D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.467107847402531 Delta-E= -0.000106924909 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.467107847402531 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 9.39D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.236D-01-0.562D-01-0.187D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.235D-01-0.561D-01-0.187D+00 0.122D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.29D-03 DE=-1.07D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.467075394373069 Delta-E= -0.000032453029 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.467075394373069 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.22D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.458D-01 0.167D+00-0.177D+00-0.112D+01 0.218D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.458D-01 0.167D+00-0.176D+00-0.112D+01 0.218D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=3.39D-03 DE=-3.25D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.467045158991937 Delta-E= -0.000030235381 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.467045158991937 IErMin= 6 ErrMin= 6.94D-05 ErrMax= 6.94D-05 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01-0.812D-01 0.206D+00-0.245D+00-0.368D+00 0.147D+01 Coeff: 0.198D-01-0.812D-01 0.206D+00-0.245D+00-0.368D+00 0.147D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=9.43D-05 MaxDP=1.80D-03 DE=-3.02D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.467034186613432 Delta-E= -0.000010972379 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.467034186613432 IErMin= 7 ErrMin= 4.64D-05 ErrMax= 4.64D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 4.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.532D-01 0.110D+00 0.578D-03-0.301D+00-0.367D+00 Coeff-Com: 0.160D+01 Coeff: 0.132D-01-0.532D-01 0.110D+00 0.578D-03-0.301D+00-0.367D+00 Coeff: 0.160D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.88D-05 MaxDP=1.64D-03 DE=-1.10D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.467028675031997 Delta-E= -0.000005511581 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.467028675031997 IErMin= 8 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.965D-02 0.269D-01-0.595D-01 0.110D+00-0.340D+00 Coeff-Com: 0.101D+00 0.117D+01 Coeff: 0.234D-02-0.965D-02 0.269D-01-0.595D-01 0.110D+00-0.340D+00 Coeff: 0.101D+00 0.117D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=6.09D-04 DE=-5.51D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.467027558818813 Delta-E= -0.000001116213 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.467027558818813 IErMin= 9 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-03-0.370D-02 0.742D-02-0.115D-01 0.198D-01 0.482D-01 Coeff-Com: -0.230D+00-0.149D+00 0.132D+01 Coeff: 0.940D-03-0.370D-02 0.742D-02-0.115D-01 0.198D-01 0.482D-01 Coeff: -0.230D+00-0.149D+00 0.132D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=3.30D-04 DE=-1.12D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.467027280661000 Delta-E= -0.000000278158 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.467027280661000 IErMin=10 ErrMin= 4.97D-06 ErrMax= 4.97D-06 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-06 0.115D-04 0.149D-02-0.172D-01 0.348D-01-0.261D-01 Coeff-Com: 0.346D-01-0.131D+00-0.109D+00 0.121D+01 Coeff: 0.674D-06 0.115D-04 0.149D-02-0.172D-01 0.348D-01-0.261D-01 Coeff: 0.346D-01-0.131D+00-0.109D+00 0.121D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=8.93D-05 DE=-2.78D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.467027226056302 Delta-E= -0.000000054605 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.467027226056302 IErMin=11 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-03-0.201D-02 0.412D-02-0.433D-02-0.152D-02 0.905D-02 Coeff-Com: 0.323D-02 0.445D-01-0.150D+00-0.393D+00 0.149D+01 Coeff: 0.532D-03-0.201D-02 0.412D-02-0.433D-02-0.152D-02 0.905D-02 Coeff: 0.323D-02 0.445D-01-0.150D+00-0.393D+00 0.149D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=5.50D-05 DE=-5.46D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.467027203955695 Delta-E= -0.000000022101 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.467027203955695 IErMin=12 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-05-0.378D-04 0.178D-03-0.140D-02 0.295D-02-0.625D-02 Coeff-Com: 0.528D-02-0.223D-01 0.530D-01 0.138D+00-0.109D+01 0.192D+01 Coeff: 0.870D-05-0.378D-04 0.178D-03-0.140D-02 0.295D-02-0.625D-02 Coeff: 0.528D-02-0.223D-01 0.530D-01 0.138D+00-0.109D+01 0.192D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=4.64D-05 DE=-2.21D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.467027194540151 Delta-E= -0.000000009416 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.467027194540151 IErMin=13 ErrMin= 8.47D-07 ErrMax= 8.47D-07 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.438D-03 0.986D-03-0.892D-03-0.473D-03 0.825D-03 Coeff-Com: -0.140D-03 0.389D-02-0.622D-02-0.279D-01 0.197D+00-0.747D+00 Coeff-Com: 0.158D+01 Coeff: 0.113D-03-0.438D-03 0.986D-03-0.892D-03-0.473D-03 0.825D-03 Coeff: -0.140D-03 0.389D-02-0.622D-02-0.279D-01 0.197D+00-0.747D+00 Coeff: 0.158D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.30D-05 DE=-9.42D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.467027192701039 Delta-E= -0.000000001839 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.467027192701039 IErMin=14 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.110D-03 0.305D-03-0.447D-03 0.116D-03 0.138D-03 Coeff-Com: -0.257D-03-0.773D-03 0.562D-02-0.856D-04-0.249D-02 0.297D-01 Coeff-Com: -0.450D+00 0.142D+01 Coeff: 0.227D-04-0.110D-03 0.305D-03-0.447D-03 0.116D-03 0.138D-03 Coeff: -0.257D-03-0.773D-03 0.562D-02-0.856D-04-0.249D-02 0.297D-01 Coeff: -0.450D+00 0.142D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=8.08D-06 DE=-1.84D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.467027192446153 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.467027192446153 IErMin=15 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.104D-04 0.400D-04-0.236D-03 0.287D-03-0.206D-04 Coeff-Com: 0.108D-03 0.105D-03 0.203D-03-0.153D-02 0.115D-01-0.784D-02 Coeff-Com: 0.174D-01-0.402D+00 0.138D+01 Coeff: 0.369D-05-0.104D-04 0.400D-04-0.236D-03 0.287D-03-0.206D-04 Coeff: 0.108D-03 0.105D-03 0.203D-03-0.153D-02 0.115D-01-0.784D-02 Coeff: 0.174D-01-0.402D+00 0.138D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.12D-06 DE=-2.55D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.467027192403975 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.467027192403975 IErMin=16 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 5.13D-13 BMatP= 3.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-05-0.172D-04 0.363D-04-0.751D-05-0.651D-04 0.744D-04 Coeff-Com: 0.605D-04-0.129D-03-0.374D-04-0.439D-03-0.793D-03 0.763D-02 Coeff-Com: -0.479D-02 0.192D-01-0.424D+00 0.140D+01 Coeff: 0.407D-05-0.172D-04 0.363D-04-0.751D-05-0.651D-04 0.744D-04 Coeff: 0.605D-04-0.129D-03-0.374D-04-0.439D-03-0.793D-03 0.763D-02 Coeff: -0.479D-02 0.192D-01-0.424D+00 0.140D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=1.20D-06 DE=-4.22D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.467027192399769 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.467027192399769 IErMin=17 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 7.95D-14 BMatP= 5.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-05-0.857D-05 0.162D-04-0.863D-05 0.655D-05-0.413D-04 Coeff-Com: 0.600D-04-0.171D-04-0.997D-04 0.670D-04 0.109D-03-0.821D-03 Coeff-Com: 0.419D-02-0.450D-02 0.522D-01-0.501D+00 0.145D+01 Coeff: 0.224D-05-0.857D-05 0.162D-04-0.863D-05 0.655D-05-0.413D-04 Coeff: 0.600D-04-0.171D-04-0.997D-04 0.670D-04 0.109D-03-0.821D-03 Coeff: 0.419D-02-0.450D-02 0.522D-01-0.501D+00 0.145D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=4.06D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.467027192400110 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.467027192399769 IErMin=18 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 7.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.11D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.13D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.13D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.767D-05 0.707D-05 0.146D-04-0.285D-04 0.238D-05-0.212D-06 Coeff-Com: 0.309D-04-0.357D-03 0.505D-03-0.140D-02 0.405D-02-0.127D-01 Coeff-Com: 0.121D+00-0.657D+00 0.155D+01 Coeff: -0.767D-05 0.707D-05 0.146D-04-0.285D-04 0.238D-05-0.212D-06 Coeff: 0.309D-04-0.357D-03 0.505D-03-0.140D-02 0.405D-02-0.127D-01 Coeff: 0.121D+00-0.657D+00 0.155D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=1.25D-07 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=8.80D-09 MaxDP=1.25D-07 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.467027192400 A.U. after 19 cycles Convg = 0.8797D-08 -V/T = 1.0032 KE=-1.446863398162D+02 PE=-1.168312697343D+03 EE= 6.268728094925D+02 Leave Link 502 at Tue Nov 17 14:58:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 14:58:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 14:58:35 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.1684453644 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 14:58:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.707D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 14:58:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 14:58:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.913934212849 Leave Link 401 at Tue Nov 17 14:58:36 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 14:58:38 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000273 CU -0.000243 UV -0.000313 TOTAL -230.568835 ITN= 1 MaxIt= 64 E= -230.5680048721 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5689189868 DE=-9.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5689910243 DE=-7.20D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5690042022 DE=-1.32D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5689814303 DE= 2.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5689707933 DE= 1.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5689635585 DE= 7.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5689592519 DE= 4.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5689567756 DE= 2.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5689553187 DE= 1.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5689545058 DE= 8.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5689540456 DE= 4.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5689537970 DE= 2.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5689536634 DE= 1.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5689535955 DE= 6.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5689535624 DE= 3.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5689535481 DE= 1.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5689535433 DE= 4.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5767124690 ( 1) 0.8260109 ( 9) 0.2504109 ( 14)-0.2360232 ( 5) 0.2109603 ( 13)-0.1569101 ( 4)-0.1430782 ( 11)-0.1360878 ( 47) 0.1049082 ( 52) 0.0820418 ( 22)-0.0764416 ( 17)-0.0731789 ( 101)-0.0634527 ( 30)-0.0634480 ( 69)-0.0634207 ( 28)-0.0607131 ( 20) 0.0533652 ( 41)-0.0507731 ( 73) 0.0496425 ( 37)-0.0471605 ( 64)-0.0430013 ( 67) 0.0408162 ( 58)-0.0374163 ( 2)-0.0370777 ( 125) 0.0358711 ( 59)-0.0342354 ( 80)-0.0322270 ( 57)-0.0321941 ( 32) 0.0320316 ( 88) 0.0312088 ( 38) 0.0306219 ( 6) 0.0305098 ( 49) 0.0305068 ( 24)-0.0285768 ( 29)-0.0285564 ( 23)-0.0275993 ( 65)-0.0274743 ( 91)-0.0250711 ( 21)-0.0247817 ( 55)-0.0244545 ( 3)-0.0243748 ( 12)-0.0227708 ( 78) 0.0227703 ( 7)-0.0221572 ( 162) 0.0220152 ( 152)-0.0216210 ( 63)-0.0215425 ( 112)-0.0214781 ( 160) 0.0213166 ( 123) 0.0211679 ( 131) 0.0205736 ( ( 2) EIGENVALUE -230.5689535429 ( 9) 0.8407050 ( 1)-0.2426895 ( 22)-0.2306311 ( 20) 0.1905027 ( 64)-0.1409465 ( 2)-0.1036260 ( 38) 0.1024655 ( 23)-0.0950168 ( 6) 0.0938214 ( 78) 0.0766542 ( 7)-0.0758187 ( 21)-0.0758034 ( 14) 0.0732678 ( 152)-0.0729634 ( 5)-0.0697871 ( 131) 0.0691458 ( 68)-0.0652638 ( 53) 0.0641780 ( 13) 0.0546129 ( 96) 0.0502071 ( 45)-0.0470743 ( 4) 0.0446101 ( 11) 0.0433408 ( 19) 0.0417033 ( 109) 0.0399273 ( 106)-0.0397644 ( 26)-0.0390093 ( 81) 0.0343023 ( 47)-0.0308133 ( 128)-0.0303660 ( 43) 0.0302644 ( 52)-0.0285258 ( 77)-0.0283962 ( 48) 0.0282791 ( 108) 0.0264184 ( 17) 0.0253589 ( 154)-0.0248508 ( 166)-0.0243624 ( 56) 0.0237580 ( 105) 0.0233327 ( 30) 0.0223902 ( 46)-0.0222206 ( 168) 0.0206777 ( 36)-0.0198368 ( 66)-0.0198301 ( 75)-0.0194302 ( 69) 0.0187702 ( 101) 0.0186459 ( 100) 0.0185602 ( 28) 0.0181739 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192022D+01 2 -0.553765D-02 0.104733D+01 3 0.607532D-03 -0.132454D+00 0.182313D+01 4 -0.288330D-01 -0.295584D+00 0.191580D+00 0.142331D+00 5 -0.570297D-01 0.563606D+00 -0.340110D+00 0.806814D-01 0.975490D+00 6 0.131840D-03 0.544175D-01 0.583133D-01 0.168894D-02 -0.267533D-01 6 6 0.914982D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193770D+01 2 0.553818D-02 0.177250D+01 3 -0.607263D-03 0.132454D+00 0.175526D+01 4 0.288331D-01 0.295584D+00 -0.191581D+00 0.146959D+00 5 0.570294D-01 -0.563605D+00 0.340110D+00 -0.806817D-01 0.315294D+00 6 -0.131646D-03 -0.544173D-01 -0.583134D-01 -0.168942D-02 0.267534D-01 6 6 0.722870D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192896D+01 2 0.264760D-06 0.140992D+01 3 0.134757D-06 -0.298344D-07 0.178920D+01 4 0.578481D-07 -0.408512D-07 -0.312526D-06 0.144645D+00 5 -0.150859D-06 0.410155D-06 0.148477D-06 -0.194607D-06 0.645392D+00 6 0.971195D-07 0.131458D-06 -0.177573D-07 -0.239869D-06 0.432132D-07 6 6 0.818926D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:03:50 2009, MaxMem= 104857600 cpu: 312.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:03:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:03:51 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0077589 Derivative Coupling 0.0006570217 0.0035197852 -0.0026633965 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0067330897 0.0045157067 -0.0049594680 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0416776060 -0.0601682878 -0.0277054271 0.0263304768 0.0323988528 0.0356768201 -0.0541352172 -0.0059306720 0.0166615323 -0.0384720282 0.0170137043 -0.0098563774 -0.0045312492 -0.0046762823 0.0079853950 0.0141115104 0.0421333825 0.0023044240 -0.0022111889 0.0011705955 -0.0001086520 0.0170341539 -0.0333903490 -0.0134212281 -0.0008666111 0.0000823785 -0.0000811178 -0.0063275637 0.0033311855 -0.0038325046 Unscaled Gradient Difference -0.0025447156 -0.0086073291 0.0160960140 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0221958019 0.0012785841 -0.0051198590 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0542477386 0.0459910723 -0.0191956770 -0.0376164189 -0.0170380949 -0.0199398472 0.0266186032 -0.0739773603 0.0838736926 0.0608193768 -0.0053293481 0.0074858690 0.0014829364 0.0033327849 0.0011973492 -0.1048396420 -0.0370622983 -0.0993541548 0.0032037525 0.0001638993 0.0021575092 -0.0188917051 0.0749495517 0.0498221153 0.0012077097 -0.0004793249 -0.0001323882 -0.0058834374 0.0167778634 -0.0168906230 Gradient of iOther State 0.0017181257 0.0045203013 -0.0111839470 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0235934589 -0.0028422356 0.0071060365 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0695808043 -0.0074873565 0.0232192197 0.0175433345 -0.0002798714 0.0005349432 0.0048590559 0.0609188705 -0.0746831025 -0.0332948909 -0.0005743547 0.0007975057 0.0011583922 -0.0005074783 -0.0050552353 0.0852296238 0.0074826937 0.0822809364 -0.0013737942 -0.0004673496 -0.0026835023 0.0102853692 -0.0452784357 -0.0363242384 -0.0004837912 0.0002540069 -0.0000192044 0.0075328382 -0.0157387906 0.0160105883 Gradient of iVec State. -0.0008265899 -0.0040870278 0.0049120670 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013976570 -0.0015636515 0.0019861775 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0153330657 0.0385037158 0.0040235427 -0.0200730844 -0.0173179662 -0.0194049040 0.0314776591 -0.0130584898 0.0091905901 0.0275244859 -0.0059037027 0.0082833747 0.0026413286 0.0028253066 -0.0038578861 -0.0196100182 -0.0295796046 -0.0170732184 0.0018299583 -0.0003034503 -0.0005259930 -0.0086063359 0.0296711160 0.0134978768 0.0007239185 -0.0002253180 -0.0001515926 0.0016494008 0.0010390727 -0.0008800346 The angle between DerCp and UGrDif has cos=-0.339 and it is: 1.916 rad or :109.81 degrees. The length**2 of DerCp is:0.0181 and GrDif is:0.0567 But the length of DerCp is:0.1346 and GrDif is:0.2381 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1346) and UGrDif(L=0.2381) is 109.81 degs Angle of Force (L=0.0877) and UGrDif(L=0.2381) is 45.44 degs Angle of Force (L=0.0877) and DerCp (L=0.1346) is 153.49 degs Projected Gradient of iVec State. -0.0000866620 -0.0009562769 0.0009541970 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018187799 0.0004100550 0.0004345672 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041545439 0.0017556521 -0.0062038079 -0.0010917536 0.0011886853 0.0011694649 0.0008616968 -0.0036635616 0.0033488044 -0.0011806768 0.0032148963 0.0022715192 0.0002022372 0.0000093099 -0.0001913089 0.0046027339 -0.0030412099 0.0005151589 0.0002285121 0.0002359678 -0.0009362994 0.0027708093 0.0010827997 -0.0012588201 0.0001042214 -0.0001059727 -0.0001689052 -0.0004377946 -0.0001303451 0.0000654298 Projected Ivec Gradient: RMS= 0.00113 MAX= 0.00620 Leave Link 1003 at Tue Nov 17 15:05:12 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.038503716 RMS 0.008008509 Leave Link 716 at Tue Nov 17 15:05:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:05:13 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.551272253 ECS= 2.228731373 EG= 0.228889034 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.008892660 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.2933144948 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 Leave Link 301 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.209578603723145 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.209578603723145 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.24D-03 MaxDP=6.23D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208323418007467 Delta-E= -0.001255185716 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208323418007467 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 5.73D-05 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.641D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.633D+00 0.163D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=5.20D-03 DE=-1.26D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207940943299036 Delta-E= -0.000382474708 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207940943299036 IErMin= 3 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 5.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.288D+00-0.872D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.287D+00-0.870D+00 0.158D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=1.72D-03 DE=-3.82D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207906318360244 Delta-E= -0.000034624939 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207906318360244 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 3.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.275D+00 0.852D+00-0.170D+01 0.212D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.275D+00 0.851D+00-0.169D+01 0.212D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=1.58D-03 DE=-3.46D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207891387439190 Delta-E= -0.000014930921 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207891387439190 IErMin= 5 ErrMin= 8.69D-05 ErrMax= 8.69D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 5.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D+00-0.115D+01 0.234D+01-0.377D+01 0.322D+01 Coeff: 0.371D+00-0.115D+01 0.234D+01-0.377D+01 0.322D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=2.35D-03 DE=-1.49D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207877401134098 Delta-E= -0.000013986305 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207877401134098 IErMin= 6 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.196D+00-0.407D+00 0.818D+00-0.144D+01 0.190D+01 Coeff: -0.629D-01 0.196D+00-0.407D+00 0.818D+00-0.144D+01 0.190D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=1.60D-03 DE=-1.40D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207873235797578 Delta-E= -0.000004165337 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207873235797578 IErMin= 7 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 9.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.938D-01-0.180D+00 0.204D+00 0.411D-01-0.643D+00 Coeff-Com: 0.151D+01 Coeff: -0.307D-01 0.938D-01-0.180D+00 0.204D+00 0.411D-01-0.643D+00 Coeff: 0.151D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=9.04D-05 MaxDP=4.92D-04 DE=-4.17D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207872794069004 Delta-E= -0.000000441729 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207872794069004 IErMin= 8 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.360D-01 0.694D-01-0.906D-01 0.368D-01 0.753D-01 Coeff-Com: -0.475D+00 0.141D+01 Coeff: 0.119D-01-0.360D-01 0.694D-01-0.906D-01 0.368D-01 0.753D-01 Coeff: -0.475D+00 0.141D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=1.44D-04 DE=-4.42D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207872752461185 Delta-E= -0.000000041608 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207872752461185 IErMin= 9 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.198D-01-0.390D-01 0.568D-01-0.345D-01-0.843D-02 Coeff-Com: 0.115D+00-0.587D+00 0.148D+01 Coeff: -0.646D-02 0.198D-01-0.390D-01 0.568D-01-0.345D-01-0.843D-02 Coeff: 0.115D+00-0.587D+00 0.148D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=3.05D-05 DE=-4.16D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207872749513129 Delta-E= -0.000000002948 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207872749513129 IErMin=10 ErrMin= 7.19D-07 ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.814D-02 0.160D-01-0.238D-01 0.169D-01-0.164D-02 Coeff-Com: -0.386D-01 0.225D+00-0.765D+00 0.158D+01 Coeff: 0.266D-02-0.814D-02 0.160D-01-0.238D-01 0.169D-01-0.164D-02 Coeff: -0.386D-01 0.225D+00-0.765D+00 0.158D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=7.39D-06 DE=-2.95D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207872749209471 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207872749209471 IErMin=11 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.418D-02-0.828D-02 0.124D-01-0.960D-02 0.281D-02 Coeff-Com: 0.151D-01-0.103D+00 0.366D+00-0.985D+00 0.171D+01 Coeff: -0.136D-02 0.418D-02-0.828D-02 0.124D-01-0.960D-02 0.281D-02 Coeff: 0.151D-01-0.103D+00 0.366D+00-0.985D+00 0.171D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=2.93D-06 DE=-3.04D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207872749175081 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207872749175081 IErMin=12 ErrMin= 4.54D-08 ErrMax= 4.54D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 2.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.170D-02 0.338D-02-0.504D-02 0.393D-02-0.124D-02 Coeff-Com: -0.664D-02 0.441D-01-0.155D+00 0.433D+00-0.925D+00 0.161D+01 Coeff: 0.556D-03-0.170D-02 0.338D-02-0.504D-02 0.393D-02-0.124D-02 Coeff: -0.664D-02 0.441D-01-0.155D+00 0.433D+00-0.925D+00 0.161D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=6.92D-07 DE=-3.44D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207872749173333 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207872749173333 IErMin=13 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.530D-03-0.105D-02 0.158D-02-0.127D-02 0.449D-03 Coeff-Com: 0.222D-02-0.144D-01 0.499D-01-0.139D+00 0.313D+00-0.735D+00 Coeff-Com: 0.152D+01 Coeff: -0.173D-03 0.530D-03-0.105D-02 0.158D-02-0.127D-02 0.449D-03 Coeff: 0.222D-02-0.144D-01 0.499D-01-0.139D+00 0.313D+00-0.735D+00 Coeff: 0.152D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.38D-07 DE=-1.75D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207872749173220 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.65D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207872749173220 IErMin=14 ErrMin= 2.65D-09 ErrMax= 2.65D-09 EMaxC= 1.00D-01 BMatC= 8.26D-16 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-04-0.103D-03 0.204D-03-0.309D-03 0.258D-03-0.866D-04 Coeff-Com: -0.592D-03 0.345D-02-0.114D-01 0.305D-01-0.690D-01 0.194D+00 Coeff-Com: -0.632D+00 0.148D+01 Coeff: 0.337D-04-0.103D-03 0.204D-03-0.309D-03 0.258D-03-0.866D-04 Coeff: -0.592D-03 0.345D-02-0.114D-01 0.305D-01-0.690D-01 0.194D+00 Coeff: -0.632D+00 0.148D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=3.49D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.45D-09 MaxDP=3.49D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207872749173 A.U. after 15 cycles Convg = 0.5450D-08 -V/T = 1.0042 KE=-4.946819267996D+01 PE=-1.702139840924D+02 EE= 9.959673502676D+01 Leave Link 502 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.207872749173 ONIOM: gridpoint 2 method: high system: model energy: -230.568953542948 ONIOM: gridpoint 3 method: low system: real energy: 0.467027192400 ONIOM: extrapolated energy = -230.309799099721 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1345) and UGrDif(L=0.2392) is 108.85 degs Angle of Force (L=0.0874) and UGrDif(L=0.2392) is 46.17 degs Angle of Force (L=0.0874) and DerCp (L=0.1345) is 153.28 degs Conical Intersection: SCoef= 0.06486328 EDif= -0.00775893 (' Scaled Projected Gradient of iVec State. ') -0.0001836140 -0.0010998119 0.0014568208 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002497999 0.0003624020 0.0000651058 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006132799 0.0048453601 -0.0074836262 -0.0035373110 0.0001091930 -0.0000969613 0.0025433392 -0.0085525672 0.0089055286 0.0027790239 0.0028867201 0.0027518380 0.0002938347 0.0002227558 -0.0001013092 -0.0022948722 -0.0054284357 -0.0060367960 0.0004368410 0.0002483943 -0.0007941022 0.0014778156 0.0055622690 0.0025655033 0.0001827090 -0.0001374838 -0.0001777516 -0.0008346863 0.0009812044 -0.0010542499 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183614 0.001099812 -0.001456821 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000249800 -0.000362402 -0.000065106 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000613280 -0.004845360 0.007483626 32 6 0.003537311 -0.000109193 0.000096961 33 6 -0.002543339 0.008552567 -0.008905529 34 6 -0.002779024 -0.002886720 -0.002751838 35 1 -0.000293835 -0.000222756 0.000101309 36 6 0.002294872 0.005428436 0.006036796 37 1 -0.000436841 -0.000248394 0.000794102 38 6 -0.001477816 -0.005562269 -0.002565503 39 1 -0.000182709 0.000137484 0.000177752 40 1 0.000834686 -0.000981204 0.001054250 ------------------------------------------------------------------- Cartesian Forces: Max 0.008905529 RMS 0.001810327 Leave Link 716 at Tue Nov 17 15:05:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008461334 RMS 0.000874312 Search for a local minimum. Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 Eigenvalues --- 0.00444 0.00524 0.00531 0.00543 0.00749 Eigenvalues --- 0.00832 0.00986 0.01017 0.01218 0.01394 Eigenvalues --- 0.01823 0.01891 0.02091 0.02140 0.02267 Eigenvalues --- 0.02586 0.02834 0.03347 0.03549 0.03627 Eigenvalues --- 0.03695 0.03832 0.03985 0.04101 0.04522 Eigenvalues --- 0.04724 0.04938 0.04963 0.04995 0.05027 Eigenvalues --- 0.05115 0.05288 0.05605 0.05988 0.06520 Eigenvalues --- 0.06912 0.07449 0.07587 0.07634 0.07645 Eigenvalues --- 0.08019 0.08191 0.08268 0.08279 0.08416 Eigenvalues --- 0.08504 0.08636 0.08751 0.08798 0.09026 Eigenvalues --- 0.11691 0.11789 0.12006 0.12249 0.12286 Eigenvalues --- 0.12392 0.12552 0.13504 0.13750 0.15794 Eigenvalues --- 0.15919 0.16022 0.16570 0.17612 0.20097 Eigenvalues --- 0.20820 0.21810 0.21871 0.21910 0.21932 Eigenvalues --- 0.23255 0.23716 0.24029 0.29300 0.29936 Eigenvalues --- 0.30075 0.30355 0.30413 0.30568 0.30617 Eigenvalues --- 0.30678 0.30767 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.34382 0.34736 0.35283 Eigenvalues --- 0.36481 0.36491 0.36522 0.36594 0.39703 Eigenvalues --- 0.43136 0.47263 0.78774 0.912451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 78.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03153232 RMS(Int)= 0.00025203 Iteration 2 RMS(Cart)= 0.00054896 RMS(Int)= 0.00007540 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 0.00000 0.00000 0.00002 0.00002 2.12392 R2 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 R3 2.87109 -0.00006 0.00000 0.00029 0.00036 2.87144 R4 2.80348 -0.00008 0.00000 -0.00008 0.00001 2.80349 R5 2.12065 0.00000 0.00000 -0.00001 -0.00001 2.12064 R6 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 R7 2.88614 -0.00002 0.00000 -0.00096 -0.00102 2.88512 R8 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 R9 2.11963 0.00000 0.00000 -0.00001 -0.00001 2.11962 R10 2.88130 0.00013 0.00000 -0.00086 -0.00092 2.88038 R11 2.12522 0.00000 0.00000 0.00001 0.00001 2.12523 R12 2.11977 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88420 0.00000 0.00000 -0.00107 -0.00115 2.88305 R14 2.11917 0.00000 0.00000 0.00001 0.00001 2.11918 R15 2.12035 0.00000 0.00000 -0.00002 -0.00002 2.12033 R16 2.89248 0.00014 0.00000 -0.00124 -0.00132 2.89116 R17 2.11934 0.00000 0.00000 -0.00001 -0.00001 2.11933 R18 2.11975 0.00000 0.00000 0.00002 0.00002 2.11977 R19 2.87585 0.00007 0.00000 -0.00054 -0.00062 2.87524 R20 2.12550 0.00000 0.00000 -0.00001 -0.00001 2.12548 R21 2.11999 0.00000 0.00000 -0.00001 -0.00001 2.11998 R22 2.87862 0.00015 0.00000 -0.00078 -0.00083 2.87779 R23 2.11949 0.00000 0.00000 0.00001 0.00001 2.11949 R24 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 R25 2.87786 0.00007 0.00000 -0.00042 -0.00046 2.87740 R26 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 R27 2.12132 0.00000 0.00000 -0.00001 -0.00001 2.12132 R28 2.87400 -0.00004 0.00000 -0.00016 -0.00009 2.87391 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12431 0.00000 0.00000 -0.00002 -0.00002 2.12429 R31 2.81169 -0.00010 0.00000 -0.00017 -0.00009 2.81160 R32 2.76245 0.00263 0.00000 -0.00379 -0.00374 2.75871 R33 2.73003 0.00846 0.00000 0.01459 0.01464 2.74466 R34 2.63113 0.00358 0.00000 0.01078 0.01087 2.64200 R35 2.02973 -0.00007 0.00000 -0.00013 -0.00013 2.02960 R36 2.74225 -0.00025 0.00000 0.00107 0.00107 2.74331 R37 2.03121 0.00004 0.00000 0.00044 0.00044 2.03165 R38 2.63259 0.00057 0.00000 -0.00121 -0.00118 2.63141 R39 2.03005 -0.00019 0.00000 -0.00041 -0.00041 2.02964 R40 2.75771 0.00721 0.00000 0.01440 0.01436 2.77207 R41 2.03660 -0.00024 0.00000 -0.00059 -0.00059 2.03601 A1 1.89890 -0.00003 0.00000 -0.00215 -0.00216 1.89674 A2 1.88899 0.00011 0.00000 0.00026 0.00020 1.88919 A3 1.93321 -0.00006 0.00000 -0.00199 -0.00203 1.93118 A4 1.98613 0.00001 0.00000 -0.00609 -0.00611 1.98002 A5 1.98733 0.00018 0.00000 -0.00400 -0.00404 1.98329 A6 1.76482 -0.00021 0.00000 0.01491 0.01502 1.77984 A7 1.88545 0.00007 0.00000 0.00176 0.00176 1.88721 A8 1.95039 -0.00001 0.00000 -0.00518 -0.00515 1.94525 A9 1.87150 -0.00010 0.00000 0.00788 0.00780 1.87930 A10 1.88475 -0.00002 0.00000 -0.00092 -0.00094 1.88381 A11 1.91334 -0.00008 0.00000 -0.00016 -0.00014 1.91320 A12 1.95718 0.00014 0.00000 -0.00316 -0.00316 1.95402 A13 1.86329 0.00003 0.00000 0.00368 0.00364 1.86693 A14 1.93209 0.00007 0.00000 -0.00160 -0.00158 1.93051 A15 2.00436 -0.00017 0.00000 -0.00354 -0.00353 2.00082 A16 1.86933 -0.00002 0.00000 -0.00006 -0.00006 1.86927 A17 1.85998 0.00008 0.00000 0.00423 0.00422 1.86420 A18 1.92735 0.00002 0.00000 -0.00199 -0.00201 1.92533 A19 1.91537 0.00001 0.00000 -0.00093 -0.00091 1.91446 A20 1.90559 -0.00007 0.00000 -0.00052 -0.00044 1.90515 A21 1.94866 0.00009 0.00000 0.00218 0.00202 1.95068 A22 1.86091 0.00001 0.00000 0.00044 0.00041 1.86132 A23 1.90951 -0.00004 0.00000 0.00019 0.00020 1.90971 A24 1.92174 -0.00001 0.00000 -0.00145 -0.00136 1.92038 A25 1.88280 -0.00005 0.00000 0.00126 0.00133 1.88414 A26 1.92252 -0.00009 0.00000 0.00070 0.00064 1.92316 A27 2.00667 0.00022 0.00000 -0.00424 -0.00426 2.00241 A28 1.85628 0.00003 0.00000 0.00073 0.00073 1.85701 A29 1.86912 -0.00010 0.00000 0.00201 0.00205 1.87117 A30 1.91932 -0.00003 0.00000 -0.00003 -0.00005 1.91927 A31 1.89475 -0.00013 0.00000 0.00078 0.00085 1.89560 A32 1.90986 0.00000 0.00000 -0.00085 -0.00069 1.90917 A33 1.98679 0.00019 0.00000 -0.00114 -0.00150 1.98529 A34 1.84821 0.00003 0.00000 0.00124 0.00119 1.84940 A35 1.90066 -0.00003 0.00000 -0.00001 0.00016 1.90083 A36 1.91827 -0.00008 0.00000 0.00016 0.00020 1.91848 A37 1.88911 -0.00004 0.00000 0.00199 0.00188 1.89099 A38 1.93090 -0.00003 0.00000 -0.00162 -0.00160 1.92930 A39 1.96780 0.00013 0.00000 -0.00074 -0.00059 1.96721 A40 1.86857 0.00002 0.00000 -0.00010 -0.00008 1.86849 A41 1.89097 0.00003 0.00000 0.00038 0.00038 1.89135 A42 1.91324 -0.00011 0.00000 0.00019 0.00010 1.91334 A43 1.95608 -0.00007 0.00000 -0.00323 -0.00325 1.95282 A44 1.85810 0.00007 0.00000 0.00273 0.00286 1.86096 A45 1.95255 0.00001 0.00000 0.00165 0.00147 1.95402 A46 1.86718 0.00000 0.00000 0.00014 0.00012 1.86731 A47 1.95605 0.00001 0.00000 -0.00358 -0.00345 1.95260 A48 1.86662 -0.00001 0.00000 0.00290 0.00287 1.86949 A49 1.87338 -0.00006 0.00000 0.00269 0.00263 1.87601 A50 1.99044 0.00010 0.00000 -0.00548 -0.00540 1.98504 A51 1.89287 -0.00007 0.00000 0.00607 0.00599 1.89887 A52 1.87915 -0.00001 0.00000 -0.00036 -0.00036 1.87879 A53 1.85470 0.00009 0.00000 0.00292 0.00300 1.85770 A54 1.96615 -0.00004 0.00000 -0.00501 -0.00506 1.96109 A55 1.95179 0.00009 0.00000 -0.00264 -0.00265 1.94914 A56 1.91590 0.00004 0.00000 -0.00159 -0.00172 1.91418 A57 1.78920 -0.00025 0.00000 0.01046 0.01069 1.79989 A58 1.89670 -0.00003 0.00000 -0.00174 -0.00171 1.89499 A59 1.98632 0.00015 0.00000 -0.00395 -0.00397 1.98235 A60 1.92179 -0.00001 0.00000 -0.00006 -0.00018 1.92161 A61 2.08421 -0.00006 0.00000 -0.00245 -0.00263 2.08158 A62 2.08874 0.00081 0.00000 0.00144 0.00096 2.08970 A63 2.10891 -0.00078 0.00000 -0.00111 -0.00131 2.10760 A64 2.01827 0.00053 0.00000 0.00101 0.00103 2.01930 A65 2.10527 -0.00004 0.00000 0.00195 0.00189 2.10716 A66 2.15814 -0.00050 0.00000 -0.00374 -0.00379 2.15434 A67 1.46654 -0.00215 0.00000 -0.00596 -0.00594 1.46059 A68 2.10268 -0.00008 0.00000 -0.00908 -0.00928 2.09340 A69 2.10014 -0.00046 0.00000 -0.01239 -0.01256 2.08759 A70 1.97409 -0.00123 0.00000 -0.00331 -0.00328 1.97081 A71 2.15226 0.00077 0.00000 0.00305 0.00302 2.15529 A72 2.15466 0.00043 0.00000 0.00017 0.00015 2.15481 A73 2.11166 -0.00063 0.00000 -0.01044 -0.01049 2.10117 A74 2.09020 0.00009 0.00000 0.00699 0.00691 2.09711 A75 2.07800 0.00048 0.00000 0.00179 0.00171 2.07971 A76 2.15102 -0.00042 0.00000 -0.00193 -0.00188 2.14914 A77 2.10616 -0.00043 0.00000 0.00339 0.00323 2.10939 A78 2.01768 0.00091 0.00000 0.00138 0.00125 2.01892 D1 2.84215 0.00002 0.00000 0.00412 0.00411 2.84625 D2 0.77127 0.00000 0.00000 0.00720 0.00717 0.77844 D3 -1.38010 -0.00009 0.00000 0.00906 0.00908 -1.37101 D4 0.72911 -0.00002 0.00000 0.01064 0.01064 0.73975 D5 -1.34177 -0.00004 0.00000 0.01371 0.01371 -1.32806 D6 2.79005 -0.00013 0.00000 0.01558 0.01562 2.80567 D7 -1.40892 -0.00011 0.00000 0.00893 0.00897 -1.39995 D8 2.80339 -0.00012 0.00000 0.01201 0.01204 2.81542 D9 0.65202 -0.00022 0.00000 0.01387 0.01395 0.66597 D10 0.21720 0.00017 0.00000 0.00594 0.00596 0.22316 D11 -2.77987 -0.00031 0.00000 -0.01870 -0.01868 -2.79855 D12 2.36391 0.00021 0.00000 -0.00140 -0.00140 2.36251 D13 -0.63316 -0.00027 0.00000 -0.02604 -0.02604 -0.65919 D14 -1.78208 0.00017 0.00000 -0.00113 -0.00113 -1.78320 D15 1.50404 -0.00031 0.00000 -0.02577 -0.02576 1.47828 D16 0.68834 -0.00002 0.00000 -0.02169 -0.02170 0.66664 D17 2.71713 0.00000 0.00000 -0.02050 -0.02052 2.69661 D18 -1.36901 -0.00005 0.00000 -0.02740 -0.02739 -1.39640 D19 2.73106 -0.00004 0.00000 -0.01529 -0.01529 2.71577 D20 -1.52333 -0.00002 0.00000 -0.01410 -0.01411 -1.53745 D21 0.67371 -0.00007 0.00000 -0.02100 -0.02098 0.65273 D22 -1.45884 -0.00002 0.00000 -0.01860 -0.01860 -1.47744 D23 0.56995 0.00000 0.00000 -0.01741 -0.01742 0.55253 D24 2.76699 -0.00005 0.00000 -0.02432 -0.02428 2.74271 D25 0.67648 -0.00001 0.00000 0.01553 0.01549 0.69197 D26 -1.35733 0.00000 0.00000 0.01583 0.01577 -1.34156 D27 2.79679 0.00000 0.00000 0.01658 0.01646 2.81325 D28 -1.38274 -0.00001 0.00000 0.01012 0.01014 -1.37260 D29 2.86664 0.00001 0.00000 0.01042 0.01041 2.87705 D30 0.73757 0.00000 0.00000 0.01117 0.01111 0.74868 D31 2.87597 -0.00004 0.00000 0.00885 0.00888 2.88485 D32 0.84217 -0.00002 0.00000 0.00915 0.00915 0.85132 D33 -1.28690 -0.00003 0.00000 0.00990 0.00984 -1.27705 D34 1.32431 -0.00006 0.00000 0.01082 0.01085 1.33516 D35 -0.69494 -0.00003 0.00000 0.00886 0.00889 -0.68605 D36 -2.87495 -0.00008 0.00000 0.01160 0.01171 -2.86324 D37 -2.83517 -0.00002 0.00000 0.01121 0.01117 -2.82400 D38 1.42877 0.00002 0.00000 0.00925 0.00921 1.43798 D39 -0.75124 -0.00004 0.00000 0.01199 0.01203 -0.73921 D40 -0.79542 -0.00003 0.00000 0.01101 0.01100 -0.78442 D41 -2.81467 0.00000 0.00000 0.00905 0.00904 -2.80564 D42 1.28850 -0.00005 0.00000 0.01179 0.01186 1.30036 D43 -2.66533 0.00000 0.00000 -0.00220 -0.00233 -2.66766 D44 -0.65584 -0.00003 0.00000 -0.00075 -0.00082 -0.65666 D45 1.49799 0.00001 0.00000 -0.00200 -0.00215 1.49585 D46 -0.57382 0.00001 0.00000 -0.00180 -0.00183 -0.57566 D47 1.43567 -0.00002 0.00000 -0.00035 -0.00033 1.43535 D48 -2.69368 0.00001 0.00000 -0.00160 -0.00166 -2.69534 D49 1.43617 -0.00002 0.00000 0.00015 0.00012 1.43629 D50 -2.83752 -0.00006 0.00000 0.00160 0.00163 -2.83589 D51 -0.68369 -0.00002 0.00000 0.00035 0.00030 -0.68339 D52 -0.52974 -0.00006 0.00000 0.00402 0.00400 -0.52574 D53 1.51247 -0.00009 0.00000 0.00417 0.00412 1.51659 D54 -2.62123 -0.00016 0.00000 0.00267 0.00262 -2.61861 D55 -2.64631 -0.00001 0.00000 0.00379 0.00380 -2.64251 D56 -0.60410 -0.00003 0.00000 0.00393 0.00392 -0.60018 D57 1.54539 -0.00010 0.00000 0.00243 0.00242 1.54781 D58 1.61951 0.00002 0.00000 0.00221 0.00217 1.62168 D59 -2.62146 0.00000 0.00000 0.00236 0.00229 -2.61917 D60 -0.47198 -0.00007 0.00000 0.00086 0.00079 -0.47118 D61 -1.26841 0.00001 0.00000 0.01114 0.01104 -1.25737 D62 0.76744 0.00001 0.00000 0.01123 0.01117 0.77861 D63 2.80074 0.00004 0.00000 0.01722 0.01712 2.81786 D64 2.92436 -0.00004 0.00000 0.00885 0.00880 2.93316 D65 -1.32297 -0.00004 0.00000 0.00895 0.00892 -1.31405 D66 0.71033 0.00000 0.00000 0.01494 0.01487 0.72520 D67 0.89087 -0.00002 0.00000 0.00865 0.00862 0.89950 D68 2.92673 -0.00002 0.00000 0.00875 0.00875 2.93547 D69 -1.32315 0.00001 0.00000 0.01474 0.01469 -1.30846 D70 0.90232 -0.00009 0.00000 -0.02538 -0.02546 0.87686 D71 2.98225 -0.00009 0.00000 -0.02731 -0.02739 2.95486 D72 -1.09478 -0.00013 0.00000 -0.03315 -0.03332 -1.12810 D73 -1.31172 -0.00002 0.00000 -0.01948 -0.01949 -1.33122 D74 0.76821 -0.00001 0.00000 -0.02142 -0.02142 0.74678 D75 2.97436 -0.00006 0.00000 -0.02726 -0.02735 2.94701 D76 2.93046 -0.00001 0.00000 -0.01947 -0.01949 2.91097 D77 -1.27279 -0.00001 0.00000 -0.02140 -0.02142 -1.29422 D78 0.93336 -0.00006 0.00000 -0.02724 -0.02735 0.90601 D79 2.58548 -0.00008 0.00000 0.03359 0.03361 2.61909 D80 -1.59114 -0.00003 0.00000 0.02859 0.02856 -1.56258 D81 0.45097 -0.00015 0.00000 0.03324 0.03315 0.48412 D82 0.57616 -0.00002 0.00000 0.02609 0.02611 0.60226 D83 2.68272 0.00002 0.00000 0.02109 0.02107 2.70379 D84 -1.55836 -0.00009 0.00000 0.02574 0.02565 -1.53270 D85 -1.47754 -0.00004 0.00000 0.02745 0.02745 -1.45008 D86 0.62903 0.00000 0.00000 0.02244 0.02241 0.65144 D87 2.67114 -0.00011 0.00000 0.02709 0.02700 2.69813 D88 1.40354 -0.00023 0.00000 -0.01182 -0.01170 1.39184 D89 -1.68332 0.00033 0.00000 0.03223 0.03232 -1.65100 D90 -0.70737 -0.00025 0.00000 -0.01333 -0.01332 -0.72070 D91 2.48895 0.00030 0.00000 0.03071 0.03070 2.51965 D92 -2.84175 -0.00031 0.00000 -0.00821 -0.00814 -2.84990 D93 0.35457 0.00024 0.00000 0.03584 0.03588 0.39045 D94 2.47633 0.00008 0.00000 0.04851 0.04845 2.52478 D95 -0.60836 0.00036 0.00000 0.06318 0.06318 -0.54518 D96 -0.72064 -0.00043 0.00000 0.00403 0.00404 -0.71661 D97 2.47785 -0.00015 0.00000 0.01870 0.01877 2.49662 D98 -1.96299 0.00119 0.00000 -0.03723 -0.03723 -2.00022 D99 0.16350 -0.00072 0.00000 -0.05786 -0.05781 0.10569 D100 1.23413 0.00173 0.00000 0.00749 0.00750 1.24163 D101 -2.92257 -0.00018 0.00000 -0.01314 -0.01308 -2.93565 D102 -0.12545 -0.00008 0.00000 -0.00205 -0.00201 -0.12746 D103 3.08490 0.00034 0.00000 -0.00050 -0.00046 3.08444 D104 2.95731 -0.00035 0.00000 -0.01701 -0.01697 2.94034 D105 -0.11552 0.00007 0.00000 -0.01545 -0.01542 -0.13094 D106 -1.23047 -0.00152 0.00000 -0.01382 -0.01385 -1.24432 D107 1.99956 -0.00076 0.00000 0.00807 0.00809 2.00765 D108 2.92383 0.00002 0.00000 0.00365 0.00354 2.92738 D109 -0.12932 0.00078 0.00000 0.02554 0.02549 -0.10383 D110 -2.87503 0.00030 0.00000 -0.03076 -0.03071 -2.90574 D111 0.12877 0.00067 0.00000 -0.00710 -0.00708 0.12169 D112 0.19770 -0.00010 0.00000 -0.03218 -0.03213 0.16557 D113 -3.08169 0.00026 0.00000 -0.00852 -0.00850 -3.09019 D114 -2.56672 0.00242 0.00000 0.04206 0.04207 -2.52465 D115 0.70884 0.00207 0.00000 0.01950 0.01946 0.72830 D116 0.48704 0.00164 0.00000 0.02059 0.02061 0.50765 D117 -2.52058 0.00129 0.00000 -0.00197 -0.00200 -2.52259 Item Value Threshold Converged? Maximum Force 0.008461 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.165274 0.001800 NO RMS Displacement 0.031463 0.001200 NO Predicted change in Energy=-2.836808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:05:18 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389039 1.586727 1.912688 2 1 0 -0.577047 0.518988 1.616376 3 1 0 -1.126289 1.873788 2.712119 4 6 0 -0.482684 2.449965 0.665717 5 1 0 -0.607536 3.517438 0.988568 6 1 0 -1.372004 2.171906 0.039695 7 6 0 0.827218 2.296930 -0.103486 8 1 0 1.136783 1.221858 -0.012565 9 1 0 0.670805 2.503973 -1.194714 10 6 0 1.981376 3.134976 0.433987 11 1 0 1.961500 3.130398 1.558424 12 1 0 1.842109 4.201194 0.114491 13 6 0 3.331397 2.616057 -0.051563 14 1 0 3.460713 2.934918 -1.118891 15 1 0 3.337124 1.494042 -0.053243 16 6 0 4.537709 3.143472 0.727767 17 1 0 5.431741 3.137292 0.050686 18 1 0 4.364370 4.217762 1.000057 19 6 0 4.859961 2.337448 1.977355 20 1 0 3.901874 1.902789 2.375123 21 1 0 5.533318 1.475748 1.727163 22 6 0 5.495547 3.181650 3.073923 23 1 0 6.550478 3.467970 2.822725 24 1 0 4.902440 4.132764 3.131430 25 6 0 5.399189 2.510380 4.437224 26 1 0 5.774260 1.459020 4.322671 27 1 0 6.018136 3.007951 5.230605 28 6 0 3.933457 2.404171 4.828637 29 1 0 3.741556 1.508423 5.481161 30 1 0 3.623373 3.328202 5.388703 31 6 0 3.236561 2.344194 3.515480 32 6 0 3.194530 1.079834 2.786938 33 6 0 2.717253 3.562563 2.919323 34 6 0 2.020128 0.832031 2.069985 35 1 0 3.998285 0.372182 2.868915 36 6 0 1.429443 2.926644 3.130468 37 1 0 2.921587 4.513495 3.377387 38 6 0 1.026683 1.776967 2.313231 39 1 0 1.875422 -0.033306 1.450461 40 1 0 0.719751 3.356510 3.817759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123928 0.000000 3 H 1.124737 1.826966 0.000000 4 C 1.519502 2.154374 2.221254 0.000000 5 H 2.151600 3.063621 2.437482 1.122195 0.000000 6 H 2.194711 2.418681 2.700204 1.122547 1.815277 7 C 2.459395 2.844462 3.452951 1.526740 2.177325 8 H 2.483518 2.466716 3.601446 2.142659 3.051984 9 H 3.408893 3.660536 4.346266 2.189670 2.725434 10 C 3.194135 3.845383 4.054388 2.567982 2.675127 11 H 2.834335 3.642395 3.527680 2.689601 2.659790 12 H 3.879042 4.654741 4.579943 2.962316 2.689292 13 C 4.331217 4.738740 5.297157 3.884493 4.172476 14 H 5.082192 5.442601 6.069862 4.355501 4.618589 15 H 4.213996 4.365672 5.264361 4.002702 4.554102 16 C 5.300975 5.817067 6.134381 5.068446 5.165405 17 H 6.304981 6.738875 7.189397 5.985909 6.123480 18 H 5.509096 6.203095 6.210694 5.170186 5.021000 19 C 5.302807 5.744403 6.048971 5.502446 5.680106 20 H 4.327317 4.748825 5.039527 4.737702 4.986422 21 H 5.926301 6.185809 6.743808 6.186118 6.513379 22 C 6.206497 6.789007 6.759447 6.486453 6.458257 23 H 7.247354 7.807265 7.841327 7.426600 7.389435 24 H 5.997281 6.736434 6.451695 6.157200 5.943931 25 C 6.382006 6.902045 6.779610 6.987442 6.999153 26 H 6.618956 6.967553 7.098133 7.314686 7.488701 27 H 7.353934 7.921745 7.659760 7.963054 7.883780 28 C 5.277778 5.849546 5.510171 6.069127 6.050298 29 H 5.459116 5.879275 5.612219 6.474504 6.567658 30 H 5.587026 6.306002 5.642580 6.319620 6.107175 31 C 4.035798 4.634822 4.461068 4.686696 4.747511 32 C 3.723334 3.988679 4.393796 4.460800 4.861250 33 C 3.816581 4.670486 4.203298 4.068933 3.845006 34 C 2.529505 2.655010 3.376024 3.294503 3.909667 35 H 4.651677 4.745953 5.342346 5.408359 5.885739 36 C 2.566173 3.480702 2.795584 3.155701 3.014308 37 H 4.655272 5.594434 4.878108 4.816677 4.376448 38 C 1.483541 2.154082 2.191752 2.333542 2.730320 39 H 2.822400 2.519357 3.773468 3.513278 4.357317 40 H 2.826807 3.818285 2.613191 3.493285 3.129202 6 7 8 9 10 6 H 0.000000 7 C 2.207422 0.000000 8 H 2.683158 1.122443 0.000000 9 H 2.409793 1.121655 1.805112 0.000000 10 C 3.511144 1.524231 2.138403 2.183674 0.000000 11 H 3.786489 2.177891 2.605895 3.104525 1.124622 12 H 3.801859 2.168810 3.064322 2.442648 1.121737 13 C 4.725207 2.524965 2.600316 2.897949 1.525644 14 H 5.027889 2.893678 3.091792 2.824014 2.154040 15 H 4.758574 2.635675 2.217485 3.071185 2.183600 16 C 6.028440 3.895556 3.975800 4.365529 2.573172 17 H 6.871902 4.683120 4.703143 4.961717 3.471591 18 H 6.165535 4.173590 4.518646 4.625638 2.677970 19 C 6.528348 4.538122 4.366506 5.257260 3.362184 20 H 5.774118 3.968924 3.716241 4.852316 2.995764 21 H 7.142525 5.115955 4.735043 5.765297 4.128151 22 C 7.575579 5.715939 5.689114 6.477550 4.395548 23 H 8.496515 6.533739 6.510912 7.186075 5.166589 24 H 7.264464 5.517463 5.704231 6.266995 4.099316 25 C 8.080958 6.447211 6.295158 7.353665 5.300705 26 H 8.361889 6.690753 6.352693 7.588064 5.684774 27 H 9.069658 7.476879 7.382992 8.374526 6.270496 28 C 7.150932 5.829756 5.714586 6.850958 4.863913 29 H 7.496550 6.348495 6.086705 7.415385 5.587295 30 H 7.409636 6.248691 6.308209 7.262120 5.223284 31 C 5.774914 4.347882 4.256266 5.366056 3.420003 32 C 5.439963 3.929381 3.477313 4.924522 3.351377 33 C 5.191167 3.783046 4.070965 4.715280 2.627021 34 C 4.174195 2.879746 2.295490 3.908238 2.825163 35 H 6.331153 4.753471 4.148863 5.668310 4.198788 36 C 4.239176 3.349279 3.587562 4.411506 2.760261 37 H 5.920993 4.627745 5.050958 5.477984 3.383477 38 C 3.328460 2.480054 2.393657 3.600120 2.507426 39 H 4.171211 2.990566 2.064333 3.858217 3.329032 40 H 4.478001 4.063301 4.404774 5.084693 3.618106 11 12 13 14 15 11 H 0.000000 12 H 1.801611 0.000000 13 C 2.175597 2.181332 0.000000 14 H 3.074714 2.396782 1.121420 0.000000 15 H 2.677213 3.097075 1.122031 1.796386 0.000000 16 C 2.706846 2.959923 1.529938 2.147920 2.184491 17 H 3.783635 3.744518 2.166469 2.300829 2.664300 18 H 2.695908 2.673257 2.176786 2.636707 3.095695 19 C 3.034031 4.006400 2.555511 3.449869 2.674639 20 H 2.437021 3.825670 2.592875 3.669883 2.526455 21 H 3.940079 4.863516 3.051660 3.811153 2.827269 22 C 3.845628 4.810959 3.843450 4.667024 4.157641 23 H 4.771910 5.480957 4.398837 5.036578 4.742702 24 H 3.482558 4.297933 3.860054 4.645281 4.422127 25 C 4.526546 5.847879 4.943292 5.899858 5.044735 26 H 4.997169 6.378880 5.142007 6.094371 5.008940 27 H 5.473226 6.711010 5.939146 6.845571 6.115456 28 C 3.887199 5.461337 4.921761 5.989847 5.001670 29 H 4.602962 6.297623 5.657395 6.758286 5.549180 30 H 4.179950 5.634920 5.494442 6.521495 5.749857 31 C 2.464541 4.118212 3.578644 4.677241 3.669966 32 C 2.689688 4.325957 3.230449 4.332169 2.873766 33 C 1.615542 3.006794 3.177925 4.153774 3.674121 34 C 2.355339 3.899603 3.066454 4.082443 2.584730 35 H 3.670644 5.186258 3.742847 4.770659 3.199173 36 C 1.672101 3.300134 3.720109 4.709902 3.978393 37 H 2.478579 3.450985 3.940294 4.795735 4.589008 38 C 1.809804 3.372870 3.407055 4.364036 3.319394 39 H 3.166715 4.440373 3.375658 4.233801 2.594319 40 H 2.587984 3.960729 4.726586 5.662254 5.030316 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121735 1.791089 0.000000 19 C 1.521509 2.163038 2.176305 0.000000 20 H 2.158092 3.044256 2.731997 1.124757 0.000000 21 H 2.184338 2.362546 3.068186 1.121843 1.806606 22 C 2.534435 3.024235 2.579537 1.522862 2.159537 23 H 2.923249 3.007510 2.943361 2.202403 3.108897 24 H 2.624752 3.280564 2.199885 2.134678 2.558500 25 C 3.860444 4.431229 3.974937 2.524209 2.619805 26 H 4.158097 4.602583 4.542930 2.666100 2.737828 27 H 4.741897 5.214609 4.700651 3.517753 3.722060 28 C 4.210561 5.060745 4.258266 2.998779 2.504419 29 H 5.089400 5.916079 5.273396 3.770248 3.135075 30 H 4.753363 5.639243 4.538789 3.761388 3.345300 31 C 3.178549 4.177633 3.333101 2.236359 1.392083 32 C 3.209816 4.089661 3.795796 2.238455 1.160682 33 C 2.879690 3.972200 2.612635 2.641857 2.110529 34 C 3.671855 4.585946 4.254808 3.215511 2.186458 35 H 3.543380 4.200362 4.291286 2.323712 1.611174 36 C 3.934629 5.054485 3.849602 3.666780 2.780601 37 H 3.392536 4.388821 2.796566 3.233043 2.963323 38 C 4.087583 5.135575 4.338440 3.888569 2.878608 39 H 4.207372 4.965830 4.946646 3.847800 2.951266 40 H 4.916324 6.036700 4.686625 4.644019 3.784232 21 22 23 24 25 21 H 0.000000 22 C 2.173772 0.000000 23 H 2.490746 1.121588 0.000000 24 H 3.070782 1.122364 1.803685 0.000000 25 C 2.903942 1.522655 2.202056 2.141025 0.000000 26 H 2.606721 2.145811 2.624544 3.054183 1.122122 27 H 3.854452 2.225882 2.508564 2.629928 1.122554 28 C 3.611186 2.474596 3.464701 2.609114 1.520808 29 H 4.159805 3.416279 4.335567 3.708915 2.200333 30 H 4.526185 2.980725 3.895090 2.716361 2.174320 31 C 3.037658 2.449352 3.567188 2.474193 2.356733 32 C 2.598038 3.129644 4.119085 3.515113 3.103293 33 C 3.702197 2.808543 3.835608 2.268294 3.256362 34 C 3.588092 4.313599 5.295173 4.508794 4.454069 35 H 2.208570 3.190130 4.012446 3.876646 2.999003 36 C 4.573418 4.074485 5.158754 3.676471 4.199973 37 H 4.332699 2.913962 3.817018 2.032051 3.357713 38 C 4.554554 4.745791 5.799257 4.608766 4.916101 39 H 3.966613 5.106552 5.999849 5.417069 5.273331 40 H 5.574790 4.836538 5.916071 4.309119 4.795499 26 27 28 29 30 26 H 0.000000 27 H 1.811907 0.000000 28 C 2.130228 2.207265 0.000000 29 H 2.340176 2.737550 1.124712 0.000000 30 H 3.042463 2.421250 1.124126 1.825955 0.000000 31 C 2.806244 3.334575 1.487832 2.194866 2.151014 32 C 3.026097 4.202606 2.543309 2.782402 3.465292 33 C 3.967312 4.067610 2.542932 3.439724 2.640798 34 C 4.422806 5.541500 3.707103 3.880327 4.451421 35 H 2.539431 4.074882 2.823773 2.860207 3.902300 36 C 4.738428 5.047108 3.070316 3.589286 3.173988 37 H 4.284988 3.910205 2.753045 3.758812 2.437789 38 C 5.165116 5.911091 3.894867 4.180721 4.313659 39 H 5.067303 6.379719 4.646383 4.701694 5.464871 40 H 5.422496 5.494590 3.500961 3.913264 3.301467 31 32 33 34 35 31 C 0.000000 32 C 1.459845 0.000000 33 C 1.452414 2.531653 0.000000 34 C 2.419876 1.398087 2.943325 0.000000 35 H 2.210679 1.074017 3.438330 2.182396 0.000000 36 C 1.937306 2.577645 1.451699 2.420937 3.632167 37 H 2.196394 3.494733 1.075103 4.009377 4.309095 38 C 2.578896 2.325930 2.532534 1.392482 3.333560 39 H 3.430671 2.182955 3.974482 1.074038 2.585145 40 H 2.729558 3.517154 2.199923 3.334470 4.533795 36 37 38 39 40 36 C 0.000000 37 H 2.192159 0.000000 38 C 1.466918 3.494521 0.000000 39 H 3.432583 5.047861 2.177571 0.000000 40 H 1.077412 2.525990 2.202900 4.293078 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0399858 0.4749574 0.3875759 Leave Link 202 at Tue Nov 17 15:05:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:05:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 589.106011711 ECS= 6.789435389 EG= 0.772132392 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 596.667579492 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.1074310007 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 Leave Link 301 at Tue Nov 17 15:05:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:05:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:05:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:05:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.407221624244926 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.407221624244926 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.18D-04 MaxDP=7.03D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.403363452967824 Delta-E= -0.003858171277 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.403363452967824 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.442D+00 0.144D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.436D+00 0.144D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.79D-04 MaxDP=5.94D-03 DE=-3.86D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.402490628913256 Delta-E= -0.000872824055 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.402490628913256 IErMin= 3 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.157D+00-0.658D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.157D+00-0.657D+00 0.150D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=5.18D-03 DE=-8.73D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.402347869314326 Delta-E= -0.000142759599 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.402347869314326 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.310D-01-0.844D-01-0.144D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.310D-01-0.842D-01-0.144D+00 0.120D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.82D-03 DE=-1.43D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.402296629776402 Delta-E= -0.000051239538 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.402296629776402 IErMin= 5 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.43D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.357D-01 0.136D+00-0.143D+00-0.120D+01 0.225D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.356D-01 0.135D+00-0.143D+00-0.120D+01 0.224D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=4.31D-03 DE=-5.12D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.402241692214375 Delta-E= -0.000054937562 Rises=F Damp=F DIIS: error= 9.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.402241692214375 IErMin= 6 ErrMin= 9.99D-05 ErrMax= 9.99D-05 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.469D-01 0.153D+00-0.369D+00-0.625D-01 0.132D+01 Coeff: 0.104D-01-0.469D-01 0.153D+00-0.369D+00-0.625D-01 0.132D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.16D-03 DE=-5.49D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.402220360653587 Delta-E= -0.000021331561 Rises=F Damp=F DIIS: error= 6.86D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.402220360653587 IErMin= 7 ErrMin= 6.86D-05 ErrMax= 6.86D-05 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 9.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01-0.619D-01 0.139D+00 0.454D-02-0.456D+00-0.266D+00 Coeff-Com: 0.162D+01 Coeff: 0.150D-01-0.619D-01 0.139D+00 0.454D-02-0.456D+00-0.266D+00 Coeff: 0.162D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.48D-03 DE=-2.13D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.402205105212943 Delta-E= -0.000015255441 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.402205105212943 IErMin= 8 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-02-0.196D-01 0.480D-01-0.101D+00 0.170D+00-0.507D+00 Coeff-Com: 0.265D+00 0.114D+01 Coeff: 0.510D-02-0.196D-01 0.480D-01-0.101D+00 0.170D+00-0.507D+00 Coeff: 0.265D+00 0.114D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=6.47D-05 MaxDP=9.44D-04 DE=-1.53D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.402201199347360 Delta-E= -0.000003905866 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.402201199347360 IErMin= 9 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.828D-02 0.209D-01-0.827D-02-0.110D-01 0.684D-01 Coeff-Com: -0.358D+00-0.697D-01 0.136D+01 Coeff: 0.184D-02-0.828D-02 0.209D-01-0.827D-02-0.110D-01 0.684D-01 Coeff: -0.358D+00-0.697D-01 0.136D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=6.02D-05 MaxDP=8.77D-04 DE=-3.91D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.402199713300206 Delta-E= -0.000001486047 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.402199713300206 IErMin=10 ErrMin= 8.92D-06 ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 5.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.215D-02 0.496D-02-0.172D-01 0.417D-01-0.469D-01 Coeff-Com: 0.170D-01-0.222D+00 0.218D+00 0.101D+01 Coeff: 0.544D-03-0.215D-02 0.496D-02-0.172D-01 0.417D-01-0.469D-01 Coeff: 0.170D-01-0.222D+00 0.218D+00 0.101D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.99D-04 DE=-1.49D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.402199547149621 Delta-E= -0.000000166151 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.402199547149621 IErMin=11 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-04 0.491D-03-0.868D-03-0.387D-02 0.492D-02 0.973D-02 Coeff-Com: 0.395D-02 0.417D-01-0.165D+00-0.195D+00 0.130D+01 Coeff: -0.764D-04 0.491D-03-0.868D-03-0.387D-02 0.492D-02 0.973D-02 Coeff: 0.395D-02 0.417D-01-0.165D+00-0.195D+00 0.130D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=6.86D-05 DE=-1.66D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.402199522778119 Delta-E= -0.000000024372 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.402199522778119 IErMin=12 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-04-0.303D-03 0.258D-03 0.658D-03 0.120D-02-0.437D-02 Coeff-Com: 0.375D-02-0.137D-01 0.356D-01 0.500D-01-0.557D+00 0.148D+01 Coeff: 0.913D-04-0.303D-03 0.258D-03 0.658D-03 0.120D-02-0.437D-02 Coeff: 0.375D-02-0.137D-01 0.356D-01 0.500D-01-0.557D+00 0.148D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.86D-05 DE=-2.44D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.402199517832059 Delta-E= -0.000000004946 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.402199517832059 IErMin=13 ErrMin= 8.35D-07 ErrMax= 8.35D-07 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-04-0.177D-03 0.428D-03-0.313D-03-0.868D-03 0.146D-02 Coeff-Com: -0.910D-03 0.371D-02-0.124D-01-0.101D-01 0.157D+00-0.773D+00 Coeff-Com: 0.164D+01 Coeff: 0.431D-04-0.177D-03 0.428D-03-0.313D-03-0.868D-03 0.146D-02 Coeff: -0.910D-03 0.371D-02-0.124D-01-0.101D-01 0.157D+00-0.773D+00 Coeff: 0.164D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.18D-07 MaxDP=1.07D-05 DE=-4.95D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.402199516457017 Delta-E= -0.000000001375 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.402199516457017 IErMin=14 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.462D-04 0.891D-04-0.523D-04 0.343D-04-0.257D-03 Coeff-Com: 0.129D-03-0.147D-02 0.454D-02 0.271D-02-0.414D-01 0.252D+00 Coeff-Com: -0.951D+00 0.174D+01 Coeff: 0.123D-04-0.462D-04 0.891D-04-0.523D-04 0.343D-04-0.257D-03 Coeff: 0.129D-03-0.147D-02 0.454D-02 0.271D-02-0.414D-01 0.252D+00 Coeff: -0.951D+00 0.174D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=7.57D-06 DE=-1.38D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.402199516100154 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.402199516100154 IErMin=15 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 4.85D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04-0.645D-04 0.128D-03-0.274D-04-0.209D-03 0.119D-03 Coeff-Com: 0.901D-04-0.465D-04 0.577D-03-0.115D-02 0.405D-02-0.109D-01 Coeff-Com: 0.940D-01-0.602D+00 0.152D+01 Coeff: 0.173D-04-0.645D-04 0.128D-03-0.274D-04-0.209D-03 0.119D-03 Coeff: 0.901D-04-0.465D-04 0.577D-03-0.115D-02 0.405D-02-0.109D-01 Coeff: 0.940D-01-0.602D+00 0.152D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=4.09D-06 DE=-3.57D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.402199516028759 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.402199516028759 IErMin=16 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 4.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-05-0.771D-05 0.132D-04 0.275D-04-0.672D-04-0.356D-05 Coeff-Com: 0.512D-04 0.233D-03-0.510D-05-0.570D-03 0.459D-03 0.313D-02 Coeff-Com: 0.453D-02 0.241D-02-0.419D+00 0.141D+01 Coeff: 0.226D-05-0.771D-05 0.132D-04 0.275D-04-0.672D-04-0.356D-05 Coeff: 0.512D-04 0.233D-03-0.510D-05-0.570D-03 0.459D-03 0.313D-02 Coeff: 0.453D-02 0.241D-02-0.419D+00 0.141D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=9.90D-08 MaxDP=1.84D-06 DE=-7.14D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.402199516017276 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.402199516017276 IErMin=17 ErrMin= 4.64D-08 ErrMax= 4.64D-08 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.495D-05 0.152D-04-0.444D-04 0.358D-04 0.353D-04 Coeff-Com: -0.127D-04-0.229D-05-0.532D-04-0.396D-03 0.205D-02-0.699D-02 Coeff-Com: 0.194D-01-0.105D-01-0.186D-01-0.324D+00 0.134D+01 Coeff: 0.122D-05-0.495D-05 0.152D-04-0.444D-04 0.358D-04 0.353D-04 Coeff: -0.127D-04-0.229D-05-0.532D-04-0.396D-03 0.205D-02-0.699D-02 Coeff: 0.194D-01-0.105D-01-0.186D-01-0.324D+00 0.134D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=6.38D-07 DE=-1.15D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.402199516011251 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.402199516011251 IErMin=18 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 2.92D-14 BMatP= 1.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-06-0.209D-05 0.462D-05-0.123D-04 0.183D-04-0.128D-04 Coeff-Com: -0.160D-04 0.166D-04 0.186D-05 0.377D-04-0.319D-03 0.499D-03 Coeff-Com: -0.186D-02 0.641D-02 0.670D-02-0.138D-01-0.364D+00 0.137D+01 Coeff: 0.549D-06-0.209D-05 0.462D-05-0.123D-04 0.183D-04-0.128D-04 Coeff: -0.160D-04 0.166D-04 0.186D-05 0.377D-04-0.319D-03 0.499D-03 Coeff: -0.186D-02 0.641D-02 0.670D-02-0.138D-01-0.364D+00 0.137D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.92D-07 DE=-6.03D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.402199516013070 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.17D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.402199516011251 IErMin=19 ErrMin= 6.17D-09 ErrMax= 6.17D-09 EMaxC= 1.00D-01 BMatC= 3.98D-15 BMatP= 2.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.38D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.38D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.38D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.38D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.150D-05 0.382D-06 0.981D-05-0.825D-05-0.914D-05 0.463D-05 Coeff-Com: 0.843D-04-0.603D-03 0.120D-02-0.355D-03-0.133D-02 0.868D-02 Coeff-Com: 0.325D-01-0.483D+00 0.144D+01 Coeff: -0.150D-05 0.382D-06 0.981D-05-0.825D-05-0.914D-05 0.463D-05 Coeff: 0.843D-04-0.603D-03 0.120D-02-0.355D-03-0.133D-02 0.868D-02 Coeff: 0.325D-01-0.483D+00 0.144D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=6.97D-08 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=4.89D-09 MaxDP=6.97D-08 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.402199516013 A.U. after 20 cycles Convg = 0.4891D-08 -V/T = 1.0028 KE=-1.445614336009D+02 PE=-1.163671811988D+03 EE= 6.245280141044D+02 Leave Link 502 at Tue Nov 17 15:05:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:05:19 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:05:19 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8789701248 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:05:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.736D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:05:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:05:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.911518113839 Leave Link 401 at Tue Nov 17 15:05:21 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:05:22 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000200 CU -0.000216 UV -0.000224 TOTAL -230.569711 ITN= 1 MaxIt= 64 E= -230.5690709408 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5698111957 DE=-7.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5698405345 DE=-2.93D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5698313648 DE= 9.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5698151524 DE= 1.62D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5698039205 DE= 1.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5697976615 DE= 6.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5697938089 DE= 3.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5697917767 DE= 2.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5697906154 DE= 1.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5697900328 DE= 5.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5697897329 DE= 3.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5697896007 DE= 1.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5697895487 DE= 5.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5697895393 DE= 9.43D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5756281298 ( 1) 0.8547839 ( 14)-0.2461437 ( 5) 0.2211762 ( 13)-0.1649975 ( 4)-0.1493920 ( 11)-0.1423104 ( 47) 0.1089464 ( 9)-0.0967383 ( 52) 0.0868492 ( 17)-0.0762474 ( 30)-0.0678931 ( 69)-0.0659132 ( 101)-0.0657357 ( 28)-0.0631439 ( 41)-0.0539065 ( 73) 0.0517491 ( 37)-0.0490929 ( 67) 0.0425298 ( 58)-0.0386622 ( 125) 0.0374073 ( 59)-0.0361580 ( 57)-0.0338327 ( 32) 0.0337952 ( 80)-0.0334663 ( 88) 0.0325889 ( 49) 0.0325385 ( 24)-0.0299970 ( 29)-0.0296598 ( 65)-0.0293665 ( 22) 0.0287280 ( 91)-0.0264041 ( 55)-0.0257443 ( 3)-0.0244565 ( 12)-0.0237463 ( 162) 0.0230709 ( 63)-0.0228690 ( 112)-0.0225735 ( 123) 0.0225622 ( 160) 0.0224829 ( 20)-0.0218354 ( 115) 0.0213168 ( 40)-0.0213044 ( 158) 0.0211714 ( 71) 0.0207587 ( 60)-0.0206051 ( 25)-0.0203158 ( 146) 0.0200316 ( 144)-0.0192935 ( 137) 0.0189936 ( 35) 0.0187452 ( ( 2) EIGENVALUE -230.5697895476 ( 9) 0.8718267 ( 22)-0.2410793 ( 20) 0.1966918 ( 64)-0.1466803 ( 2)-0.1086107 ( 38) 0.1072470 ( 6) 0.0976187 ( 23)-0.0975993 ( 1) 0.0939193 ( 78) 0.0796708 ( 21)-0.0792803 ( 7)-0.0775479 ( 152)-0.0756811 ( 131) 0.0722455 ( 68)-0.0677674 ( 53) 0.0667039 ( 96) 0.0526933 ( 45)-0.0494930 ( 19) 0.0437738 ( 109) 0.0418073 ( 106)-0.0411934 ( 26)-0.0406240 ( 81) 0.0359640 ( 128)-0.0316015 ( 43) 0.0314964 ( 77)-0.0299694 ( 48) 0.0296579 ( 14)-0.0282350 ( 108) 0.0277966 ( 5) 0.0266776 ( 154)-0.0260449 ( 166)-0.0253203 ( 56) 0.0250728 ( 105) 0.0241785 ( 46)-0.0229202 ( 13)-0.0216806 ( 168) 0.0216302 ( 36)-0.0212466 ( 66)-0.0207995 ( 75)-0.0203243 ( 33)-0.0192264 ( 100) 0.0191888 ( 169) 0.0180904 ( 4)-0.0173608 ( 156) 0.0172657 ( 116)-0.0171425 ( 134)-0.0170296 ( 138)-0.0166483 ( 86)-0.0164392 ( 11)-0.0163612 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191864D+01 2 0.250929D-02 0.988157D+00 3 0.139651D-02 0.528912D-01 0.183037D+01 4 0.106039D-01 -0.344318D+00 -0.773927D-01 0.139979D+00 5 -0.690319D-01 -0.225509D+00 -0.402939D+00 -0.324189D-01 0.102914D+01 6 0.186908D-03 -0.216684D-01 0.688130D-01 -0.945996D-03 -0.324556D-01 6 6 0.937175D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193829D+01 2 -0.250768D-02 0.183008D+01 3 -0.139594D-02 -0.528912D-01 0.174693D+01 4 -0.106038D-01 0.344318D+00 0.773893D-01 0.149747D+00 5 0.690311D-01 0.225515D+00 0.402939D+00 0.324175D-01 0.263446D+00 6 -0.186130D-03 0.216692D-01 -0.688128D-01 0.944136D-03 0.324556D-01 6 6 0.715001D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192846D+01 2 0.805256D-06 0.140912D+01 3 0.285468D-06 0.666272D-08 0.178865D+01 4 0.340817D-07 0.240435D-06 -0.167433D-05 0.144863D+00 5 -0.402934D-06 0.290886D-05 0.274043D-07 -0.696862D-06 0.646292D+00 6 0.388750D-06 0.406609D-06 0.779568D-07 -0.929836D-06 0.235380D-07 6 6 0.826088D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:10:27 2009, MaxMem= 104857600 cpu: 304.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:10:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:10:28 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0058386 Derivative Coupling 0.0016880761 0.0055172431 -0.0076783072 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034230436 0.0027647491 -0.0015021066 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0059667082 -0.0585760806 -0.0103505802 0.0314263082 0.0288296116 0.0314259036 -0.0456957476 0.0236350598 -0.0209023565 -0.0480358002 0.0136813955 -0.0097516501 -0.0036503820 -0.0041257989 0.0048768511 0.0491760534 0.0410901934 0.0368039607 -0.0029041255 0.0007073328 -0.0006533593 0.0183677952 -0.0497854308 -0.0260421687 -0.0009690220 0.0003096290 -0.0001323497 -0.0019468202 -0.0040479041 0.0039061627 Unscaled Gradient Difference -0.0010144958 -0.0005214866 0.0070526784 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0243688143 0.0067092880 -0.0113562956 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0982582532 -0.0621659456 -0.0520583158 0.0146577333 0.0383474260 0.0399411574 -0.0626666151 -0.0559690679 0.0823401041 -0.0161614986 0.0215366659 -0.0097694701 -0.0059330219 -0.0043338961 0.0124250393 -0.0494268643 0.0388736588 -0.0657932896 -0.0010903997 0.0019527624 0.0008108958 0.0124474080 0.0000111587 0.0136876354 -0.0004818655 -0.0001161952 -0.0003470962 -0.0129574480 0.0156756316 -0.0169330430 Gradient of iOther State 0.0013071402 0.0003367201 -0.0074168420 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0229447646 -0.0054884990 0.0098694919 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0912046424 0.0433489463 0.0433184092 -0.0054037225 -0.0259583808 -0.0272076054 0.0487246821 0.0548157760 -0.0788753077 0.0022092416 -0.0162826266 0.0061280801 0.0046721485 0.0029426312 -0.0105210207 0.0582217763 -0.0269332806 0.0694501486 -0.0000544639 -0.0017074844 -0.0012115690 -0.0065800016 -0.0101310407 -0.0197140059 0.0000986637 0.0000725468 0.0001710023 0.0109539427 -0.0150153085 0.0160092186 Gradient of iVec State. 0.0002926443 -0.0001847665 -0.0003641636 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014240497 0.0012207890 -0.0014868037 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0070536108 -0.0188169993 -0.0087399066 0.0092540109 0.0123890452 0.0127335520 -0.0139419331 -0.0011532919 0.0034647963 -0.0139522571 0.0052540393 -0.0036413900 -0.0012608734 -0.0013912649 0.0019040186 0.0087949121 0.0119403782 0.0036568590 -0.0011448636 0.0002452780 -0.0004006732 0.0058674064 -0.0101198820 -0.0060263705 -0.0003832019 -0.0000436484 -0.0001760939 -0.0020035054 0.0006603232 -0.0009238244 The angle between DerCp and UGrDif has cos= 0.165 and it is: 1.405 rad or : 80.48 degrees. The length**2 of DerCp is:0.0212 and GrDif is:0.0445 But the length of DerCp is:0.1457 and GrDif is:0.2110 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1457) and UGrDif(L=0.2110) is 80.48 degs Angle of Force (L=0.0418) and UGrDif(L=0.2110) is 55.81 degs Angle of Force (L=0.0418) and DerCp (L=0.1457) is 26.66 degs Projected Gradient of iVec State. -0.0000209429 -0.0014455975 0.0008563526 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001761967 0.0000004551 -0.0001727520 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026533457 0.0002851532 -0.0018967305 0.0005839804 0.0023330631 0.0019289758 0.0021562184 -0.0020177336 0.0014564713 -0.0012270268 0.0002000034 -0.0005102478 0.0001033788 -0.0000495857 -0.0002984117 0.0013375321 -0.0010597301 0.0005073418 -0.0003659606 -0.0000868790 -0.0003146127 0.0004724028 0.0016537128 -0.0010228763 -0.0001133395 -0.0001070672 -0.0001154876 -0.0004490935 0.0002942055 -0.0004180228 Projected Ivec Gradient: RMS= 0.00060 MAX= 0.00265 Leave Link 1003 at Tue Nov 17 15:11:49 2009, MaxMem= 104857600 cpu: 81.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.018816999 RMS 0.003820262 Leave Link 716 at Tue Nov 17 15:11:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:11:50 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.467132131 ECS= 2.216219726 EG= 0.229626939 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.912978796 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1974006303 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 Leave Link 301 at Tue Nov 17 15:11:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:11:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:11:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:11:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.210843123366217 DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.210843123366217 IErMin= 1 ErrMin= 2.55D-03 ErrMax= 2.55D-03 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.07D-03 MaxDP=5.26D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209910310940131 Delta-E= -0.000932812426 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209910310940131 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.666D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.659D+00 0.166D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.32D-04 MaxDP=4.66D-03 DE=-9.33D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.209606982595943 Delta-E= -0.000303328344 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.209606982595943 IErMin= 3 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 4.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.310D+00-0.903D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.309D+00-0.901D+00 0.159D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.85D-04 MaxDP=2.20D-03 DE=-3.03D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.209567782319169 Delta-E= -0.000039200277 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.209567782319169 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 2.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.403D+00 0.120D+01-0.234D+01 0.255D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.402D+00 0.119D+01-0.234D+01 0.255D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=2.62D-03 DE=-3.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.209539795024824 Delta-E= -0.000027987294 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.209539795024824 IErMin= 5 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 8.99D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.385D+00-0.116D+01 0.241D+01-0.365D+01 0.302D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.384D+00-0.115D+01 0.240D+01-0.365D+01 0.301D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.76D-04 MaxDP=3.46D-03 DE=-2.80D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.209517871386680 Delta-E= -0.000021923638 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.209517871386680 IErMin= 6 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.543D-01-0.130D+00 0.502D+00-0.122D+01 0.181D+01 Coeff: -0.176D-01 0.543D-01-0.130D+00 0.502D+00-0.122D+01 0.181D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=1.94D-03 DE=-2.19D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.209513201946436 Delta-E= -0.000004669440 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.209513201946436 IErMin= 7 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.562D-01-0.985D-01 0.798D-01 0.737D-01-0.459D+00 Coeff-Com: 0.137D+01 Coeff: -0.196D-01 0.562D-01-0.985D-01 0.798D-01 0.737D-01-0.459D+00 Coeff: 0.137D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=4.22D-04 DE=-4.67D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.209512905953190 Delta-E= -0.000000295993 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.209512905953190 IErMin= 8 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-02-0.145D-01 0.264D-01-0.300D-01 0.914D-02 0.509D-01 Coeff-Com: -0.434D+00 0.139D+01 Coeff: 0.490D-02-0.145D-01 0.264D-01-0.300D-01 0.914D-02 0.509D-01 Coeff: -0.434D+00 0.139D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.10D-04 DE=-2.96D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.209512879619609 Delta-E= -0.000000026334 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.209512879619609 IErMin= 9 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-02 0.139D-01-0.279D-01 0.368D-01-0.204D-01-0.153D-01 Coeff-Com: 0.142D+00-0.648D+00 0.152D+01 Coeff: -0.465D-02 0.139D-01-0.279D-01 0.368D-01-0.204D-01-0.153D-01 Coeff: 0.142D+00-0.648D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=2.81D-05 DE=-2.63D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.209512876929097 Delta-E= -0.000000002691 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.209512876929097 IErMin=10 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.650D-02 0.131D-01-0.182D-01 0.146D-01-0.524D-02 Coeff-Com: -0.331D-01 0.201D+00-0.735D+00 0.157D+01 Coeff: 0.218D-02-0.650D-02 0.131D-01-0.182D-01 0.146D-01-0.524D-02 Coeff: -0.331D-01 0.201D+00-0.735D+00 0.157D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.01D-05 DE=-2.69D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.209512876612962 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.209512876612962 IErMin=11 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-03 0.268D-02-0.542D-02 0.787D-02-0.685D-02 0.353D-02 Coeff-Com: 0.887D-02-0.665D-01 0.286D+00-0.886D+00 0.166D+01 Coeff: -0.897D-03 0.268D-02-0.542D-02 0.787D-02-0.685D-02 0.353D-02 Coeff: 0.887D-02-0.665D-01 0.286D+00-0.886D+00 0.166D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.36D-07 MaxDP=3.14D-06 DE=-3.16D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.209512876582267 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.209512876582267 IErMin=12 ErrMin= 4.86D-08 ErrMax= 4.86D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.960D-03 0.194D-02-0.288D-02 0.251D-02-0.133D-02 Coeff-Com: -0.297D-02 0.229D-01-0.996D-01 0.335D+00-0.817D+00 0.156D+01 Coeff: 0.321D-03-0.960D-03 0.194D-02-0.288D-02 0.251D-02-0.133D-02 Coeff: -0.297D-02 0.229D-01-0.996D-01 0.335D+00-0.817D+00 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=7.83D-07 DE=-3.07D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.209512876580675 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.209512876580675 IErMin=13 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 9.00D-15 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-04 0.231D-03-0.466D-03 0.709D-03-0.625D-03 0.367D-03 Coeff-Com: 0.735D-03-0.586D-02 0.267D-01-0.963D-01 0.264D+00-0.696D+00 Coeff-Com: 0.151D+01 Coeff: -0.773D-04 0.231D-03-0.466D-03 0.709D-03-0.625D-03 0.367D-03 Coeff: 0.735D-03-0.586D-02 0.267D-01-0.963D-01 0.264D+00-0.696D+00 Coeff: 0.151D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=9.50D-08 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.209512876580604 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.35D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.209512876580604 IErMin=14 ErrMin= 3.35D-09 ErrMax= 3.35D-09 EMaxC= 1.00D-01 BMatC= 5.87D-16 BMatP= 9.00D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.506D-04 0.102D-03-0.159D-03 0.128D-03-0.454D-04 Coeff-Com: -0.300D-03 0.173D-02-0.712D-02 0.248D-01-0.693D-01 0.210D+00 Coeff-Com: -0.633D+00 0.147D+01 Coeff: 0.169D-04-0.506D-04 0.102D-03-0.159D-03 0.128D-03-0.454D-04 Coeff: -0.300D-03 0.173D-02-0.712D-02 0.248D-01-0.693D-01 0.210D+00 Coeff: -0.633D+00 0.147D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=3.40D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.48D-09 MaxDP=3.40D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.209512876581 A.U. after 15 cycles Convg = 0.4479D-08 -V/T = 1.0042 KE=-4.945454129193D+01 PE=-1.700559518434D+02 EE= 9.952260538163D+01 Leave Link 502 at Tue Nov 17 15:11:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:11:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.209512876581 ONIOM: gridpoint 2 method: high system: model energy: -230.569789547646 ONIOM: gridpoint 3 method: low system: real energy: 0.402199516013 ONIOM: extrapolated energy = -230.377102908213 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1451) and UGrDif(L=0.2137) is 80.91 degs Angle of Force (L=0.0419) and UGrDif(L=0.2137) is 55.97 degs Angle of Force (L=0.0419) and DerCp (L=0.1451) is 26.77 degs Conical Intersection: SCoef= 0.05464365 EDif= -0.00583858 (' Scaled Projected Gradient of iVec State. ') -0.0000573076 -0.0010729789 0.0009086597 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011010956 0.0002644897 -0.0005755022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031608534 -0.0029475298 -0.0049637613 0.0013445142 0.0043999535 0.0040797453 -0.0012235023 -0.0051294225 0.0060142478 -0.0020462324 0.0013644384 -0.0010333331 -0.0002175767 -0.0002819243 0.0003777409 -0.0014513546 0.0010183691 -0.0031635819 -0.0004217186 0.0000194730 -0.0002690802 0.0011084208 0.0013170371 0.0001139978 -0.0001384343 -0.0001139040 -0.0001343817 -0.0011587574 0.0011619988 -0.0013547512 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:11:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057308 0.001072979 -0.000908660 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.001101096 -0.000264490 0.000575502 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.003160853 0.002947530 0.004963761 32 6 -0.001344514 -0.004399953 -0.004079745 33 6 0.001223502 0.005129422 -0.006014248 34 6 0.002046232 -0.001364438 0.001033333 35 1 0.000217577 0.000281924 -0.000377741 36 6 0.001451355 -0.001018369 0.003163582 37 1 0.000421719 -0.000019473 0.000269080 38 6 -0.001108421 -0.001317037 -0.000113998 39 1 0.000138434 0.000113904 0.000134382 40 1 0.001158757 -0.001161999 0.001354751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014248 RMS 0.001214652 Leave Link 716 at Tue Nov 17 15:11:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005211702 RMS 0.000702195 Search for a local minimum. Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 Eigenvalues --- 0.00409 0.00524 0.00530 0.00544 0.00757 Eigenvalues --- 0.00828 0.01019 0.01030 0.01275 0.01487 Eigenvalues --- 0.01753 0.01901 0.02086 0.02173 0.02265 Eigenvalues --- 0.02509 0.02826 0.03339 0.03564 0.03635 Eigenvalues --- 0.03696 0.03914 0.03977 0.04106 0.04525 Eigenvalues --- 0.04729 0.04937 0.04960 0.04992 0.05019 Eigenvalues --- 0.05098 0.05265 0.05589 0.05989 0.06510 Eigenvalues --- 0.06862 0.07474 0.07582 0.07640 0.07689 Eigenvalues --- 0.08049 0.08239 0.08285 0.08299 0.08405 Eigenvalues --- 0.08459 0.08619 0.08721 0.08759 0.09044 Eigenvalues --- 0.11782 0.11838 0.12023 0.12248 0.12282 Eigenvalues --- 0.12382 0.12521 0.13428 0.13641 0.15798 Eigenvalues --- 0.15931 0.16012 0.16615 0.17783 0.20305 Eigenvalues --- 0.20909 0.21821 0.21878 0.21913 0.21931 Eigenvalues --- 0.23334 0.23812 0.24027 0.29322 0.29934 Eigenvalues --- 0.30079 0.30355 0.30413 0.30569 0.30620 Eigenvalues --- 0.30677 0.30767 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.34287 0.34714 0.35280 Eigenvalues --- 0.36481 0.36491 0.36524 0.36576 0.40383 Eigenvalues --- 0.43151 0.50136 0.72549 1.031271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01106774 RMS(Int)= 0.00004522 Iteration 2 RMS(Cart)= 0.00008540 RMS(Int)= 0.00001971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12392 0.00000 0.00000 0.00000 0.00000 2.12392 R2 2.12544 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87144 0.00005 0.00000 0.00029 0.00029 2.87174 R4 2.80349 0.00002 0.00000 -0.00006 -0.00004 2.80344 R5 2.12064 0.00000 0.00000 0.00000 0.00000 2.12064 R6 2.12131 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88512 -0.00001 0.00000 -0.00026 -0.00026 2.88486 R8 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.88038 0.00007 0.00000 -0.00039 -0.00040 2.87998 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88305 -0.00004 0.00000 -0.00039 -0.00039 2.88265 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 -0.00001 -0.00001 2.12033 R16 2.89116 0.00005 0.00000 -0.00048 -0.00049 2.89067 R17 2.11933 0.00000 0.00000 0.00000 0.00000 2.11933 R18 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 R19 2.87524 -0.00004 0.00000 -0.00031 -0.00032 2.87491 R20 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R21 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 R22 2.87779 0.00008 0.00000 -0.00031 -0.00032 2.87747 R23 2.11949 0.00000 0.00000 0.00000 0.00000 2.11950 R24 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 R25 2.87740 -0.00003 0.00000 -0.00025 -0.00026 2.87714 R26 2.12050 0.00000 0.00000 0.00000 0.00000 2.12051 R27 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 R28 2.87391 -0.00001 0.00000 -0.00002 -0.00001 2.87390 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12429 0.00000 0.00000 0.00000 0.00000 2.12428 R31 2.81160 -0.00004 0.00000 -0.00003 -0.00002 2.81158 R32 2.75871 0.00521 0.00000 0.00495 0.00493 2.76364 R33 2.74466 0.00155 0.00000 0.00577 0.00578 2.75044 R34 2.64200 -0.00274 0.00000 0.00028 0.00027 2.64227 R35 2.02960 -0.00005 0.00000 -0.00013 -0.00013 2.02947 R36 2.74331 0.00063 0.00000 0.00560 0.00560 2.74892 R37 2.03165 0.00018 0.00000 0.00053 0.00053 2.03218 R38 2.63141 0.00061 0.00000 0.00224 0.00226 2.63367 R39 2.02964 -0.00019 0.00000 -0.00027 -0.00027 2.02937 R40 2.77207 0.00199 0.00000 0.00392 0.00394 2.77602 R41 2.03601 -0.00036 0.00000 -0.00049 -0.00049 2.03553 A1 1.89674 -0.00003 0.00000 -0.00083 -0.00083 1.89591 A2 1.88919 -0.00002 0.00000 -0.00055 -0.00057 1.88862 A3 1.93118 -0.00007 0.00000 -0.00074 -0.00075 1.93043 A4 1.98002 0.00014 0.00000 -0.00177 -0.00176 1.97826 A5 1.98329 0.00019 0.00000 -0.00157 -0.00157 1.98171 A6 1.77984 -0.00023 0.00000 0.00574 0.00576 1.78560 A7 1.88721 0.00024 0.00000 0.00095 0.00096 1.88818 A8 1.94525 0.00004 0.00000 -0.00269 -0.00268 1.94256 A9 1.87930 -0.00045 0.00000 0.00407 0.00403 1.88334 A10 1.88381 -0.00007 0.00000 -0.00039 -0.00040 1.88341 A11 1.91320 0.00000 0.00000 -0.00012 -0.00012 1.91308 A12 1.95402 0.00026 0.00000 -0.00174 -0.00172 1.95230 A13 1.86693 -0.00004 0.00000 0.00230 0.00229 1.86922 A14 1.93051 0.00024 0.00000 -0.00133 -0.00132 1.92920 A15 2.00082 -0.00034 0.00000 -0.00195 -0.00197 1.99885 A16 1.86927 -0.00005 0.00000 0.00019 0.00019 1.86946 A17 1.86420 0.00019 0.00000 0.00241 0.00242 1.86662 A18 1.92533 0.00001 0.00000 -0.00119 -0.00120 1.92414 A19 1.91446 -0.00002 0.00000 -0.00060 -0.00060 1.91386 A20 1.90515 -0.00014 0.00000 -0.00035 -0.00035 1.90480 A21 1.95068 0.00026 0.00000 0.00185 0.00185 1.95253 A22 1.86132 0.00004 0.00000 -0.00011 -0.00011 1.86121 A23 1.90971 -0.00021 0.00000 0.00023 0.00021 1.90992 A24 1.92038 0.00006 0.00000 -0.00112 -0.00111 1.91927 A25 1.88414 0.00021 0.00000 0.00049 0.00051 1.88465 A26 1.92316 -0.00005 0.00000 0.00028 0.00027 1.92343 A27 2.00241 -0.00027 0.00000 -0.00160 -0.00164 2.00077 A28 1.85701 -0.00004 0.00000 0.00030 0.00030 1.85730 A29 1.87117 0.00002 0.00000 0.00110 0.00111 1.87227 A30 1.91927 0.00015 0.00000 -0.00038 -0.00037 1.91890 A31 1.89560 0.00001 0.00000 0.00053 0.00054 1.89614 A32 1.90917 0.00009 0.00000 -0.00015 -0.00014 1.90904 A33 1.98529 -0.00015 0.00000 -0.00132 -0.00137 1.98392 A34 1.84940 -0.00002 0.00000 0.00062 0.00061 1.85001 A35 1.90083 0.00018 0.00000 0.00013 0.00016 1.90098 A36 1.91848 -0.00009 0.00000 0.00034 0.00033 1.91881 A37 1.89099 -0.00013 0.00000 0.00011 0.00010 1.89110 A38 1.92930 0.00013 0.00000 -0.00045 -0.00044 1.92886 A39 1.96721 0.00000 0.00000 0.00073 0.00073 1.96793 A40 1.86849 0.00000 0.00000 -0.00023 -0.00023 1.86826 A41 1.89135 0.00004 0.00000 -0.00032 -0.00032 1.89103 A42 1.91334 -0.00004 0.00000 0.00011 0.00011 1.91345 A43 1.95282 -0.00001 0.00000 -0.00073 -0.00074 1.95209 A44 1.86096 0.00009 0.00000 0.00145 0.00146 1.86242 A45 1.95402 -0.00015 0.00000 -0.00133 -0.00135 1.95267 A46 1.86731 -0.00002 0.00000 0.00041 0.00041 1.86771 A47 1.95260 0.00017 0.00000 -0.00067 -0.00065 1.95194 A48 1.86949 -0.00009 0.00000 0.00118 0.00117 1.87066 A49 1.87601 0.00009 0.00000 0.00096 0.00096 1.87698 A50 1.98504 0.00023 0.00000 -0.00184 -0.00183 1.98321 A51 1.89887 -0.00056 0.00000 0.00162 0.00158 1.90045 A52 1.87879 -0.00009 0.00000 0.00016 0.00015 1.87895 A53 1.85770 0.00020 0.00000 0.00110 0.00111 1.85881 A54 1.96109 0.00014 0.00000 -0.00170 -0.00170 1.95939 A55 1.94914 0.00017 0.00000 -0.00163 -0.00162 1.94752 A56 1.91418 0.00006 0.00000 0.00023 0.00022 1.91441 A57 1.79989 -0.00043 0.00000 0.00304 0.00304 1.80293 A58 1.89499 -0.00006 0.00000 -0.00026 -0.00026 1.89472 A59 1.98235 0.00017 0.00000 -0.00172 -0.00172 1.98063 A60 1.92161 0.00008 0.00000 0.00049 0.00049 1.92210 A61 2.08158 -0.00020 0.00000 -0.00003 -0.00005 2.08153 A62 2.08970 -0.00017 0.00000 0.00181 0.00180 2.09150 A63 2.10760 0.00032 0.00000 -0.00277 -0.00280 2.10480 A64 2.01930 0.00001 0.00000 -0.00054 -0.00055 2.01875 A65 2.10716 0.00001 0.00000 0.00019 0.00019 2.10735 A66 2.15434 -0.00005 0.00000 0.00024 0.00024 2.15459 A67 1.46059 -0.00438 0.00000 -0.00470 -0.00470 1.45589 A68 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0.60226 0.00000 0.00000 0.00980 0.00981 0.61207 D83 2.70379 0.00008 0.00000 0.00858 0.00858 2.71237 D84 -1.53270 -0.00003 0.00000 0.01084 0.01084 -1.52186 D85 -1.45008 -0.00009 0.00000 0.00987 0.00987 -1.44022 D86 0.65144 -0.00001 0.00000 0.00864 0.00864 0.66008 D87 2.69813 -0.00012 0.00000 0.01090 0.01090 2.70903 D88 1.39184 -0.00019 0.00000 -0.00827 -0.00827 1.38357 D89 -1.65100 0.00037 0.00000 0.00327 0.00329 -1.64770 D90 -0.72070 -0.00022 0.00000 -0.00735 -0.00736 -0.72805 D91 2.51965 0.00035 0.00000 0.00419 0.00420 2.52385 D92 -2.84990 -0.00032 0.00000 -0.00617 -0.00617 -2.85607 D93 0.39045 0.00025 0.00000 0.00538 0.00539 0.39584 D94 2.52478 -0.00137 0.00000 0.00276 0.00275 2.52753 D95 -0.54518 -0.00096 0.00000 0.00442 0.00441 -0.54076 D96 -0.71661 -0.00197 0.00000 -0.00864 -0.00863 -0.72524 D97 2.49662 -0.00157 0.00000 -0.00698 -0.00697 2.48965 D98 -2.00022 0.00146 0.00000 -0.00412 -0.00414 -2.00436 D99 0.10569 -0.00035 0.00000 -0.01055 -0.01053 0.09516 D100 1.24163 0.00207 0.00000 0.00744 0.00741 1.24904 D101 -2.93565 0.00026 0.00000 0.00101 0.00102 -2.93462 D102 -0.12746 -0.00090 0.00000 0.00226 0.00226 -0.12520 D103 3.08444 0.00014 0.00000 -0.00068 -0.00069 3.08375 D104 2.94034 -0.00131 0.00000 0.00054 0.00054 2.94089 D105 -0.13094 -0.00028 0.00000 -0.00240 -0.00240 -0.13335 D106 -1.24432 -0.00243 0.00000 -0.00251 -0.00253 -1.24685 D107 2.00765 -0.00148 0.00000 -0.01139 -0.01139 1.99626 D108 2.92738 -0.00010 0.00000 0.00755 0.00753 2.93491 D109 -0.10383 0.00085 0.00000 -0.00133 -0.00133 -0.10517 D110 -2.90574 0.00090 0.00000 -0.02798 -0.02800 -2.93374 D111 0.12169 0.00099 0.00000 0.00169 0.00169 0.12338 D112 0.16557 -0.00014 0.00000 -0.02504 -0.02505 0.14052 D113 -3.09019 -0.00005 0.00000 0.00463 0.00464 -3.08555 D114 -2.52465 0.00259 0.00000 0.02848 0.02847 -2.49618 D115 0.72830 0.00247 0.00000 -0.00062 -0.00061 0.72768 D116 0.50765 0.00161 0.00000 0.03711 0.03710 0.54475 D117 -2.52259 0.00148 0.00000 0.00801 0.00802 -2.51457 Item Value Threshold Converged? Maximum Force 0.005212 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.039176 0.001800 NO RMS Displacement 0.011065 0.001200 NO Predicted change in Energy=-1.232461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:11:55 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398404 1.588695 1.912161 2 1 0 -0.592297 0.522925 1.612573 3 1 0 -1.142433 1.880455 2.703572 4 6 0 -0.475067 2.453959 0.665245 5 1 0 -0.592048 3.522603 0.987178 6 1 0 -1.364180 2.183814 0.035476 7 6 0 0.835080 2.290157 -0.101042 8 1 0 1.143696 1.215611 -0.001141 9 1 0 0.679105 2.488501 -1.193946 10 6 0 1.987770 3.134588 0.428934 11 1 0 1.971206 3.134195 1.553435 12 1 0 1.842736 4.198980 0.105926 13 6 0 3.339067 2.621740 -0.058852 14 1 0 3.466764 2.943073 -1.125634 15 1 0 3.349490 1.499765 -0.062234 16 6 0 4.542325 3.152385 0.722493 17 1 0 5.437375 3.151202 0.046732 18 1 0 4.363917 4.225185 0.997378 19 6 0 4.865177 2.343902 1.970129 20 1 0 3.908232 1.903242 2.364024 21 1 0 5.542978 1.486164 1.718329 22 6 0 5.493927 3.186528 3.071603 23 1 0 6.548165 3.478195 2.823664 24 1 0 4.896705 4.134808 3.133171 25 6 0 5.399150 2.506319 4.430425 26 1 0 5.769152 1.453998 4.308429 27 1 0 6.023659 2.996980 5.223751 28 6 0 3.935127 2.405914 4.829665 29 1 0 3.745857 1.513296 5.487226 30 1 0 3.630461 3.332728 5.388098 31 6 0 3.227625 2.339961 3.522490 32 6 0 3.185596 1.071663 2.795561 33 6 0 2.708164 3.557831 2.918050 34 6 0 2.007424 0.818922 2.086276 35 1 0 3.991431 0.366232 2.875309 36 6 0 1.419981 2.920436 3.142464 37 1 0 2.915434 4.508477 3.376050 38 6 0 1.013427 1.764252 2.332568 39 1 0 1.861220 -0.047416 1.468750 40 1 0 0.718484 3.349049 3.838490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123928 0.000000 3 H 1.124738 1.826421 0.000000 4 C 1.519657 2.154081 2.220149 0.000000 5 H 2.152461 3.064177 2.438357 1.122196 0.000000 6 H 2.192906 2.416938 2.694427 1.122545 1.815015 7 C 2.463030 2.845521 3.456049 1.526601 2.177117 8 H 2.485556 2.469323 3.603314 2.144288 3.051523 9 H 3.408604 3.654655 4.344925 2.188584 2.728094 10 C 3.206801 3.857270 4.067555 2.566060 2.667893 11 H 2.851719 3.659751 3.548158 2.689954 2.653634 12 H 3.885714 4.659694 4.586345 2.954682 2.676241 13 C 4.349800 4.759654 5.316421 3.885883 4.166461 14 H 5.099222 5.461765 6.085777 4.357123 4.612352 15 H 4.237081 4.392822 5.288855 4.008360 4.552896 16 C 5.317070 5.837006 6.152963 5.066093 5.154503 17 H 6.322781 6.761408 7.208846 5.985455 6.113617 18 H 5.519747 6.216852 6.223242 5.163654 5.005528 19 C 5.317798 5.764358 6.069934 5.498458 5.668936 20 H 4.341686 4.767045 5.062117 4.733123 4.977003 21 H 5.945427 6.211330 6.769113 6.185667 6.505398 22 C 6.214253 6.801888 6.773666 6.477354 6.441806 23 H 7.256436 7.822184 7.855730 7.418465 7.372740 24 H 6.000978 6.744410 6.460484 6.145881 5.925073 25 C 6.387121 6.911699 6.794559 6.977518 6.984500 26 H 6.618080 6.971555 7.108266 7.298150 7.468246 27 H 7.361575 7.932996 7.677943 7.956651 7.873526 28 C 5.287643 5.864546 5.529738 6.065849 6.042104 29 H 5.473725 5.900284 5.637279 6.477079 6.565452 30 H 5.599601 6.323074 5.665359 6.319251 6.101944 31 C 4.038025 4.641251 4.469808 4.678330 4.734590 32 C 3.727301 3.996630 4.403912 4.455272 4.852623 33 C 3.813145 4.669900 4.205555 4.052978 3.823730 34 C 2.531971 2.659053 3.380755 3.294759 3.908345 35 H 4.657544 4.757060 5.355270 5.403017 5.876733 36 C 2.567820 3.483947 2.800027 3.153636 3.009339 37 H 4.652915 5.594520 4.881088 4.802604 4.356729 38 C 1.483519 2.153517 2.190634 2.339076 2.734853 39 H 2.824779 2.523039 3.776692 3.515784 4.358379 40 H 2.838490 3.828816 2.628273 3.506456 3.142863 6 7 8 9 10 6 H 0.000000 7 C 2.206057 0.000000 8 H 2.688530 1.122441 0.000000 9 H 2.404023 1.121654 1.805236 0.000000 10 C 3.506329 1.524019 2.140070 2.182607 0.000000 11 H 3.785791 2.177263 2.604313 3.103957 1.124623 12 H 3.788161 2.168366 3.066041 2.443244 1.121739 13 C 4.724533 2.526199 2.607717 2.895098 1.525435 14 H 5.026198 2.898595 3.105682 2.825305 2.154248 15 H 4.764048 2.635998 2.224861 3.064202 2.183615 16 C 6.024692 3.894267 3.978118 4.363250 2.571429 17 H 6.870015 4.684480 4.710041 4.961813 3.470753 18 H 6.156585 4.171757 4.519336 4.625561 2.675557 19 C 6.524829 4.531481 4.359859 5.249332 3.358562 20 H 5.770545 3.958601 3.702635 4.840346 2.991482 21 H 7.143356 5.110854 4.731116 5.757021 4.125451 22 C 7.566844 5.707365 5.678977 6.470291 4.390847 23 H 8.488499 6.527226 6.504391 7.180986 5.162364 24 H 7.252639 5.509961 5.694796 6.262781 4.095759 25 C 8.072312 6.435189 6.278025 7.342527 5.295675 26 H 8.347166 6.669908 6.326458 7.566697 5.672188 27 H 9.064193 7.468224 7.367959 8.367177 6.268781 28 C 7.149561 5.825424 5.704875 6.847802 4.867197 29 H 7.502243 6.348612 6.081286 7.415798 5.595157 30 H 7.410600 6.247541 6.301593 7.262680 5.227906 31 C 5.767869 4.342434 4.245338 5.363002 3.426188 32 C 5.436488 3.924279 3.465779 4.919969 3.360264 33 C 5.175050 3.772315 4.056505 4.708404 2.625605 34 C 4.175694 2.885010 2.293621 3.913028 2.847715 35 H 6.328571 4.745809 4.135819 5.659891 4.202761 36 C 4.236453 3.355546 3.586783 4.420398 2.780556 37 H 5.905809 4.619414 5.038595 5.474152 3.381364 38 C 3.332518 2.496166 2.400870 3.615607 2.539880 39 H 4.175628 2.996908 2.066557 3.862411 3.349982 40 H 4.489785 4.081024 4.413063 5.105635 3.644469 11 12 13 14 15 11 H 0.000000 12 H 1.801542 0.000000 13 C 2.175574 2.180331 0.000000 14 H 3.074188 2.394057 1.121421 0.000000 15 H 2.679816 3.095859 1.122028 1.796583 0.000000 16 C 2.702119 2.960287 1.529677 2.148538 2.183987 17 H 3.779520 3.744699 2.166650 2.302404 2.664278 18 H 2.687847 2.674271 2.176459 2.637400 3.095117 19 C 3.028740 4.006460 2.554010 3.449393 2.672147 20 H 2.434004 3.825663 2.590467 3.667950 2.522244 21 H 3.937100 4.863230 3.050431 3.810692 2.825239 22 C 3.836293 4.811600 3.842155 4.667490 4.155082 23 H 4.762392 5.481487 4.397808 5.037692 4.740686 24 H 3.472080 4.300588 3.860650 4.647836 4.421304 25 C 4.519083 5.849314 4.940736 5.898700 5.039666 26 H 4.983719 6.372809 5.132453 6.086655 4.995953 27 H 5.469226 6.716923 5.937485 6.845094 6.110193 28 C 3.888582 5.468720 4.929449 5.997791 5.009466 29 H 4.609926 6.308182 5.670371 6.771416 5.563614 30 H 4.182964 5.643376 5.500879 6.527429 5.757153 31 C 2.467099 4.128774 3.594138 4.693185 3.683887 32 C 2.696602 4.337917 3.251764 4.353964 2.894326 33 C 1.607716 3.011326 3.183748 4.159902 3.678183 34 C 2.376073 3.920931 3.102418 4.118016 2.623125 35 H 3.672912 5.193874 3.757951 4.787790 3.213431 36 C 1.695451 3.321740 3.744400 4.733550 4.001424 37 H 2.470252 3.455457 3.941800 4.797876 4.589395 38 C 1.844217 3.401998 3.444239 4.400869 3.355924 39 H 3.184638 4.459765 3.412036 4.272192 2.636784 40 H 2.614756 3.989782 4.752442 5.688619 5.055461 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121737 1.791502 0.000000 19 C 1.521339 2.163007 2.176404 0.000000 20 H 2.158021 3.043932 2.732543 1.124757 0.000000 21 H 2.183869 2.361724 3.067930 1.121843 1.806452 22 C 2.534764 3.025605 2.580337 1.522692 2.159148 23 H 2.923091 3.008675 2.943511 2.201724 3.108213 24 H 2.627186 3.284190 2.203098 2.135651 2.559014 25 C 3.860092 4.431038 3.976433 2.522809 2.618501 26 H 4.153138 4.599199 4.540619 2.660215 2.728654 27 H 4.741289 5.212393 4.703771 3.514918 3.721469 28 C 4.218384 5.068397 4.263804 3.007621 2.516503 29 H 5.101338 5.928148 5.281579 3.783220 3.151637 30 H 4.757298 5.641637 4.540138 3.766273 3.356428 31 C 3.198194 4.197856 3.349838 2.256416 1.412796 32 C 3.235387 4.117165 3.816622 2.262945 1.183195 33 C 2.889464 3.982261 2.622186 2.650450 2.117728 34 C 3.705492 4.622102 4.282684 3.241266 2.205893 35 H 3.563811 4.224649 4.307771 2.343920 1.621954 36 C 3.957157 5.077033 3.869176 3.684581 2.798579 37 H 3.395161 4.391666 2.799363 3.234733 2.965989 38 C 4.119754 5.169138 4.366315 3.911948 2.898311 39 H 4.240748 5.004215 4.974012 3.872149 2.965947 40 H 4.936585 6.056773 4.704116 4.657913 3.799856 21 22 23 24 25 21 H 0.000000 22 C 2.173705 0.000000 23 H 2.490050 1.121589 0.000000 24 H 3.071605 1.122363 1.803956 0.000000 25 C 2.901184 1.522519 2.201468 2.141798 0.000000 26 H 2.600155 2.146427 2.628452 3.054364 1.122124 27 H 3.847285 2.224474 2.503416 2.633478 1.122553 28 C 3.620985 2.475883 3.464360 2.606108 1.520801 29 H 4.175520 3.419165 4.336856 3.706529 2.199159 30 H 4.531525 2.976580 3.887220 2.707657 2.174477 31 C 3.056931 2.460914 3.579095 2.481708 2.359564 32 C 2.624784 3.142809 4.135100 3.524873 3.103359 33 C 3.710432 2.814591 3.841986 2.273520 3.261037 34 C 3.616730 4.328063 5.313548 4.520955 4.454901 35 H 2.236101 3.201578 4.027887 3.884351 2.996671 36 C 4.591775 4.083242 5.168269 3.682716 4.202871 37 H 4.334328 2.913565 3.816195 2.030776 3.359939 38 C 4.579460 4.758563 5.814817 4.619562 4.917950 39 H 3.996185 5.120946 6.019399 5.429131 5.273521 40 H 5.589380 4.839358 5.918761 4.309574 4.792621 26 27 28 29 30 26 H 0.000000 27 H 1.812010 0.000000 28 C 2.131074 2.206043 0.000000 29 H 2.342393 2.731139 1.124712 0.000000 30 H 3.044554 2.422217 1.124123 1.825780 0.000000 31 C 2.803924 3.338229 1.487823 2.193657 2.151361 32 C 3.018230 4.202089 2.545506 2.784599 3.468654 33 C 3.965969 4.077170 2.546885 3.443486 2.646212 34 C 4.414961 5.542366 3.709551 3.882108 4.455950 35 H 2.529301 4.070131 2.825417 2.863246 3.904422 36 C 4.735526 5.052868 3.072026 3.589938 3.177905 37 H 4.282859 3.919144 2.752007 3.757363 2.437619 38 C 5.159187 5.914472 3.896608 4.181031 4.318014 39 H 5.058651 6.379206 4.649265 4.704873 5.469631 40 H 5.414916 5.494342 3.495530 3.905548 3.298661 31 32 33 34 35 31 C 0.000000 32 C 1.462454 0.000000 33 C 1.455470 2.534556 0.000000 34 C 2.421809 1.398232 2.946949 0.000000 35 H 2.213109 1.073947 3.440190 2.182609 0.000000 36 C 1.936220 2.579864 1.454665 2.424248 3.634238 37 H 2.195762 3.495947 1.075385 4.012582 4.308910 38 C 2.578765 2.326448 2.536109 1.393678 3.334297 39 H 3.432852 2.183285 3.976882 1.073897 2.585983 40 H 2.722849 3.515797 2.202187 3.336639 4.531788 36 37 38 39 40 36 C 0.000000 37 H 2.193814 0.000000 38 C 1.469006 3.498179 0.000000 39 H 3.435717 5.050279 2.178778 0.000000 40 H 1.077154 2.526800 2.205986 4.296218 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0307994 0.4752657 0.3866966 Leave Link 202 at Tue Nov 17 15:11:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:11:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 588.361402495 ECS= 6.762324098 EG= 0.769739701 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 595.893466294 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.3333178027 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 Leave Link 301 at Tue Nov 17 15:11:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:11:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:11:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:11:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.385868369838590 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.385868369838590 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.76D-04 MaxDP=2.80D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.385284434974096 Delta-E= -0.000583934864 Rises=F Damp=F DIIS: error= 6.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.385284434974096 IErMin= 2 ErrMin= 6.19D-04 ErrMax= 6.19D-04 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03 Coeff-Com: -0.473D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.471D+00 0.147D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=1.75D-03 DE=-5.84D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.385159898838310 Delta-E= -0.000124536136 Rises=F Damp=F DIIS: error= 8.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.385159898838310 IErMin= 3 ErrMin= 8.98D-05 ErrMax= 8.98D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00-0.608D+00 0.145D+01 Coeff: 0.154D+00-0.608D+00 0.145D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=1.23D-03 DE=-1.25D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.385149819967069 Delta-E= -0.000010078871 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.385149819967069 IErMin= 4 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-02-0.712D-02-0.210D+00 0.121D+01 Coeff: 0.823D-02-0.712D-02-0.210D+00 0.121D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=5.74D-04 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.385147959226060 Delta-E= -0.000001860741 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.385147959226060 IErMin= 5 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.894D-01-0.949D-01-0.931D+00 0.196D+01 Coeff: -0.250D-01 0.894D-01-0.949D-01-0.931D+00 0.196D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=7.21D-04 DE=-1.86D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.385146624510639 Delta-E= -0.000001334715 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.385146624510639 IErMin= 6 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01-0.715D-01 0.167D+00-0.268D-01-0.590D+00 0.150D+01 Coeff: 0.182D-01-0.715D-01 0.167D+00-0.268D-01-0.590D+00 0.150D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=3.41D-04 DE=-1.33D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.385146123356890 Delta-E= -0.000000501154 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.385146123356890 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-02-0.293D-01 0.645D-01 0.208D-01-0.221D+00-0.455D+00 Coeff-Com: 0.161D+01 Coeff: 0.758D-02-0.293D-01 0.645D-01 0.208D-01-0.221D+00-0.455D+00 Coeff: 0.161D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.03D-04 DE=-5.01D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.385145767551194 Delta-E= -0.000000355806 Rises=F Damp=F DIIS: error= 7.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.385145767551194 IErMin= 8 ErrMin= 7.96D-06 ErrMax= 7.96D-06 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.767D-03-0.334D-02 0.103D-01-0.335D-01 0.108D+00-0.398D+00 Coeff-Com: -0.148D+00 0.146D+01 Coeff: 0.767D-03-0.334D-02 0.103D-01-0.335D-01 0.108D+00-0.398D+00 Coeff: -0.148D+00 0.146D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.21D-04 DE=-3.56D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.385145572372380 Delta-E= -0.000000195179 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.385145572372380 IErMin= 9 ErrMin= 5.58D-06 ErrMax= 5.58D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.181D-02 0.108D-01-0.517D-01 0.895D-01-0.110D-01 Coeff-Com: -0.415D+00 0.221D-01 0.136D+01 Coeff: 0.267D-03-0.181D-02 0.108D-01-0.517D-01 0.895D-01-0.110D-01 Coeff: -0.415D+00 0.221D-01 0.136D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.79D-04 DE=-1.95D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.385145481861287 Delta-E= -0.000000090511 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.385145481861287 IErMin=10 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.142D-02 0.620D-02-0.284D-01 0.400D-01-0.171D-01 Coeff-Com: 0.846D-01-0.445D+00 0.126D+00 0.123D+01 Coeff: 0.283D-03-0.142D-02 0.620D-02-0.284D-01 0.400D-01-0.171D-01 Coeff: 0.846D-01-0.445D+00 0.126D+00 0.123D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=1.03D-04 DE=-9.05D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.385145456072223 Delta-E= -0.000000025789 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.385145456072223 IErMin=11 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.101D-02-0.403D-03-0.134D-01 0.265D-01-0.118D-01 Coeff-Com: 0.163D-01 0.234D-01-0.269D+00 0.210D-01 0.121D+01 Coeff: -0.292D-03 0.101D-02-0.403D-03-0.134D-01 0.265D-01-0.118D-01 Coeff: 0.163D-01 0.234D-01-0.269D+00 0.210D-01 0.121D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=4.70D-05 DE=-2.58D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.385145451549192 Delta-E= -0.000000004523 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.385145451549192 IErMin=12 ErrMin= 6.77D-07 ErrMax= 6.77D-07 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-04-0.452D-03 0.161D-02-0.433D-02 0.288D-02-0.174D-02 Coeff-Com: 0.240D-01-0.152D-01 0.309D-01-0.142D+00-0.114D+00 0.122D+01 Coeff: 0.946D-04-0.452D-03 0.161D-02-0.433D-02 0.288D-02-0.174D-02 Coeff: 0.240D-01-0.152D-01 0.309D-01-0.142D+00-0.114D+00 0.122D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=1.06D-05 DE=-4.52D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.385145451048629 Delta-E= -0.000000000501 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.385145451048629 IErMin=13 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 8.46D-12 BMatP= 6.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-05 0.378D-04-0.184D-03 0.952D-03-0.120D-02 0.177D-02 Coeff-Com: -0.446D-02 0.711D-02-0.487D-02 0.347D-01-0.151D-01-0.370D+00 Coeff-Com: 0.135D+01 Coeff: -0.600D-05 0.378D-04-0.184D-03 0.952D-03-0.120D-02 0.177D-02 Coeff: -0.446D-02 0.711D-02-0.487D-02 0.347D-01-0.151D-01-0.370D+00 Coeff: 0.135D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=2.77D-06 DE=-5.01D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.385145450965524 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.385145450965524 IErMin=14 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 8.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05-0.344D-07 0.529D-04-0.621D-03 0.726D-03-0.681D-03 Coeff-Com: 0.190D-02-0.462D-02 0.251D-02-0.206D-01 0.489D-02 0.192D+00 Coeff-Com: -0.959D+00 0.178D+01 Coeff: -0.207D-05-0.344D-07 0.529D-04-0.621D-03 0.726D-03-0.681D-03 Coeff: 0.190D-02-0.462D-02 0.251D-02-0.206D-01 0.489D-02 0.192D+00 Coeff: -0.959D+00 0.178D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.44D-06 DE=-8.31D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.385145450933578 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.385145450933578 IErMin=15 ErrMin= 8.63D-08 ErrMax= 8.63D-08 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-05-0.332D-04 0.741D-04-0.451D-04-0.257D-05 0.137D-03 Coeff-Com: -0.100D-03 0.410D-04-0.534D-03 0.754D-03 0.127D-02-0.394D-02 Coeff-Com: 0.754D-01-0.588D+00 0.152D+01 Coeff: 0.847D-05-0.332D-04 0.741D-04-0.451D-04-0.257D-05 0.137D-03 Coeff: -0.100D-03 0.410D-04-0.534D-03 0.754D-03 0.127D-02-0.394D-02 Coeff: 0.754D-01-0.588D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=1.46D-06 DE=-3.19D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.385145450921527 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.385145450921527 IErMin=16 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-06-0.216D-05 0.324D-05 0.304D-04-0.950D-04-0.452D-04 Coeff-Com: 0.192D-03-0.183D-03-0.191D-04 0.127D-02-0.595D-03-0.365D-02 Coeff-Com: 0.270D-01-0.336D-01-0.461D+00 0.147D+01 Coeff: 0.873D-06-0.216D-05 0.324D-05 0.304D-04-0.950D-04-0.452D-04 Coeff: 0.192D-03-0.183D-03-0.191D-04 0.127D-02-0.595D-03-0.365D-02 Coeff: 0.270D-01-0.336D-01-0.461D+00 0.147D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=7.90D-07 DE=-1.21D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.385145450922551 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.385145450921527 IErMin=17 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-06-0.431D-06 0.374D-05-0.242D-04 0.628D-04-0.350D-04 Coeff-Com: -0.636D-04 0.130D-03 0.106D-04-0.133D-03 0.406D-03 0.309D-03 Coeff-Com: -0.285D-02 0.243D-01-0.572D-01-0.308D+00 0.134D+01 Coeff: -0.102D-06-0.431D-06 0.374D-05-0.242D-04 0.628D-04-0.350D-04 Coeff: -0.636D-04 0.130D-03 0.106D-04-0.133D-03 0.406D-03 0.309D-03 Coeff: -0.285D-02 0.243D-01-0.572D-01-0.308D+00 0.134D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.84D-07 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.385145450921073 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.73D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.385145450921073 IErMin=18 ErrMin= 4.73D-09 ErrMax= 4.73D-09 EMaxC= 1.00D-01 BMatC= 3.77D-15 BMatP= 2.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.82D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.82D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.82D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.364D-05-0.784D-05-0.132D-04 0.354D-04-0.179D-04 0.429D-04 Coeff-Com: -0.184D-05-0.213D-04-0.207D-03 0.100D-02 0.199D-02 0.103D-01 Coeff-Com: -0.209D-01-0.322D+00 0.133D+01 Coeff: -0.364D-05-0.784D-05-0.132D-04 0.354D-04-0.179D-04 0.429D-04 Coeff: -0.184D-05-0.213D-04-0.207D-03 0.100D-02 0.199D-02 0.103D-01 Coeff: -0.209D-01-0.322D+00 0.133D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=8.30D-08 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=4.95D-09 MaxDP=8.30D-08 DE=-1.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.385145450921 A.U. after 19 cycles Convg = 0.4948D-08 -V/T = 1.0027 KE=-1.445242562494D+02 PE=-1.162220892007D+03 EE= 6.237969759046D+02 Leave Link 502 at Tue Nov 17 15:11:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:11:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:11:57 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7040917381 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:11:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.747D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:11:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:11:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.908707691128 Leave Link 401 at Tue Nov 17 15:11:58 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:11:59 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000022 CU -0.000035 UV -0.000035 TOTAL -230.569815 ITN= 1 MaxIt= 64 E= -230.5697235107 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5698515842 DE=-1.28D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5698785194 DE=-2.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5698882987 DE=-9.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5698939913 DE=-5.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5698967844 DE=-2.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5698985422 DE=-1.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5698994414 DE=-8.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5698999956 DE=-5.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5699002962 DE=-3.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5699004812 DE=-1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5699005881 DE=-1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5699006551 DE=-6.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5699006961 DE=-4.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5699007225 DE=-2.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5699007395 DE=-1.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5699007507 DE=-1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5699007582 DE=-7.48D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5732630737 ( 1) 0.8327668 ( 14)-0.2412538 ( 5) 0.2178623 ( 9)-0.2123828 ( 13)-0.1619717 ( 4)-0.1473726 ( 11)-0.1387582 ( 47) 0.1062785 ( 52) 0.0842658 ( 17)-0.0736540 ( 30)-0.0672507 ( 69)-0.0647050 ( 101)-0.0643257 ( 22) 0.0620674 ( 28)-0.0617208 ( 41)-0.0531528 ( 73) 0.0506147 ( 37)-0.0485501 ( 20)-0.0469738 ( 67) 0.0416939 ( 58)-0.0378549 ( 125) 0.0366901 ( 64) 0.0354569 ( 59)-0.0351808 ( 57)-0.0333948 ( 32) 0.0333344 ( 49) 0.0332213 ( 80)-0.0328858 ( 88) 0.0322098 ( 24)-0.0296599 ( 65)-0.0289498 ( 29)-0.0289120 ( 2) 0.0283313 ( 91)-0.0262112 ( 38)-0.0260384 ( 55)-0.0252868 ( 6)-0.0245908 ( 3)-0.0237611 ( 23) 0.0236356 ( 12)-0.0234575 ( 63)-0.0227201 ( 162) 0.0226530 ( 112)-0.0224514 ( 160) 0.0221319 ( 123) 0.0219390 ( 115) 0.0209126 ( 158) 0.0207470 ( 40)-0.0206786 ( 71) 0.0206298 ( 60)-0.0199944 ( ( 2) EIGENVALUE -230.5699007633 ( 9) 0.8508401 ( 22)-0.2357896 ( 1) 0.2065292 ( 20) 0.1936796 ( 64)-0.1437654 ( 2)-0.1037341 ( 38) 0.1037303 ( 23)-0.0960101 ( 6) 0.0954177 ( 78) 0.0783044 ( 21)-0.0764634 ( 7)-0.0750555 ( 152)-0.0744695 ( 131) 0.0707166 ( 68)-0.0660199 ( 53) 0.0653096 ( 14)-0.0614505 ( 5) 0.0573581 ( 96) 0.0509589 ( 45)-0.0471468 ( 13)-0.0436654 ( 19) 0.0423569 ( 109) 0.0404615 ( 106)-0.0404331 ( 26)-0.0393525 ( 4)-0.0372412 ( 11)-0.0356092 ( 81) 0.0347673 ( 128)-0.0308743 ( 43) 0.0305873 ( 48) 0.0300620 ( 77)-0.0292641 ( 108) 0.0276157 ( 47) 0.0268393 ( 154)-0.0254231 ( 166)-0.0248258 ( 56) 0.0240539 ( 105) 0.0237448 ( 46)-0.0224428 ( 52) 0.0216368 ( 168) 0.0212934 ( 66)-0.0203374 ( 36)-0.0202585 ( 17)-0.0197361 ( 75)-0.0195343 ( 100) 0.0185756 ( 169) 0.0177588 ( 33)-0.0174120 ( 30)-0.0172528 ( 116)-0.0168474 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191942D+01 2 0.398460D-02 0.102661D+01 3 0.162635D-02 0.112856D+00 0.182617D+01 4 0.228649D-01 -0.315166D+00 -0.157298D+00 0.140958D+00 5 -0.608882D-01 -0.481330D+00 -0.365543D+00 -0.695688D-01 0.994072D+00 6 0.396851D-03 -0.470329D-01 0.615612D-01 -0.144280D-02 -0.291446D-01 6 6 0.927625D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193695D+01 2 -0.398434D-02 0.178837D+01 3 -0.162638D-02 -0.112856D+00 0.174819D+01 4 -0.228649D-01 0.315166D+00 0.157297D+00 0.150419D+00 5 0.608882D-01 0.481331D+00 0.365543D+00 0.695687D-01 0.303030D+00 6 -0.396766D-03 0.470329D-01 -0.615612D-01 0.144253D-02 0.291445D-01 6 6 0.730474D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192819D+01 2 0.128624D-06 0.140749D+01 3 -0.139845D-07 0.278235D-07 0.178718D+01 4 -0.263857D-07 0.271780D-07 -0.284494D-06 0.145688D+00 5 0.126497D-07 0.482536D-06 -0.832548D-07 -0.755765D-07 0.648551D+00 6 0.420397D-07 0.174740D-07 0.229390D-07 -0.137071D-06 -0.277222D-07 6 6 0.829050D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:17:12 2009, MaxMem= 104857600 cpu: 312.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:17:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:17:12 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0033623 Derivative Coupling 0.0019123697 0.0053649627 -0.0083609004 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0064029583 0.0018309542 0.0000312095 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0078601497 -0.0477936323 -0.0026071981 0.0282326770 0.0225324643 0.0246262354 -0.0355420406 0.0298793951 -0.0310361560 -0.0439950009 0.0100843075 -0.0076875791 -0.0026758785 -0.0033876020 0.0030129133 0.0540954115 0.0342305055 0.0434492249 -0.0027064732 0.0004447644 -0.0007284017 0.0158195012 -0.0475134035 -0.0266320107 -0.0008472148 0.0003257973 -0.0001099459 -0.0000302434 -0.0059985132 0.0060426088 Unscaled Gradient Difference -0.0001579574 0.0024066710 0.0028872892 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0216313214 0.0078192309 -0.0118739578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0979685966 -0.0912857612 -0.0550875308 0.0309704629 0.0519992133 0.0547388478 -0.0838134002 -0.0404508055 0.0685269794 -0.0409879548 0.0279812250 -0.0147228950 -0.0075853695 -0.0063984591 0.0147433254 -0.0224409342 0.0589097105 -0.0445997798 -0.0026396431 0.0022593848 0.0003862385 0.0216872316 -0.0262124876 -0.0005569160 -0.0009665784 0.0000668214 -0.0004103683 -0.0136657749 0.0129052565 -0.0140312326 Gradient of iOther State 0.0010434069 -0.0007511931 -0.0059199842 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0211993801 -0.0061487807 0.0101205417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0902454443 0.0580250598 0.0474739275 -0.0133955344 -0.0336925661 -0.0355126912 0.0596192220 0.0488200505 -0.0741012192 0.0152916129 -0.0209815093 0.0080000407 0.0054262545 0.0039879328 -0.0117538696 0.0427570294 -0.0359866321 0.0589590747 0.0009229777 -0.0019969032 -0.0005529316 -0.0123142012 0.0024901271 -0.0117475190 0.0003819219 0.0000125922 0.0002835059 0.0117121348 -0.0137781778 0.0147511243 Gradient of iVec State. 0.0008854496 0.0016554779 -0.0030326950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004319413 0.0016704502 -0.0017534161 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0077231523 -0.0332607014 -0.0076136032 0.0175749285 0.0183066472 0.0192261566 -0.0241941782 0.0083692450 -0.0055742398 -0.0256963419 0.0069997157 -0.0067228543 -0.0021591150 -0.0024105263 0.0029894558 0.0203160952 0.0229230784 0.0143592948 -0.0017166654 0.0002624816 -0.0001666931 0.0093730304 -0.0237223605 -0.0123044350 -0.0005846566 0.0000794135 -0.0001268623 -0.0019536401 -0.0008729213 0.0007198917 The angle between DerCp and UGrDif has cos= 0.293 and it is: 1.273 rad or : 72.94 degrees. The length**2 of DerCp is:0.0189 and GrDif is:0.0523 But the length of DerCp is:0.1376 and GrDif is:0.2288 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1376) and UGrDif(L=0.2288) is 72.94 degs Angle of Force (L=0.0753) and UGrDif(L=0.2288) is 51.92 degs Angle of Force (L=0.0753) and DerCp (L=0.1376) is 21.37 degs Projected Gradient of iVec State. 0.0000458201 -0.0010526451 0.0003663615 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006320199 -0.0001196742 -0.0002981908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008678323 -0.0004929292 0.0003740996 0.0010585800 0.0017492136 0.0013890558 0.0021446866 -0.0000494808 -0.0001098725 -0.0008588848 -0.0009931945 -0.0014472725 -0.0000183268 -0.0000968451 -0.0001884562 -0.0012107013 0.0002549556 0.0003574020 -0.0001741007 -0.0002169080 0.0001127656 -0.0004177440 0.0008675465 -0.0002705000 -0.0000844250 -0.0000752264 -0.0000266890 -0.0002490917 0.0002251877 -0.0002587034 Projected Ivec Gradient: RMS= 0.00041 MAX= 0.00214 Leave Link 1003 at Tue Nov 17 15:18:34 2009, MaxMem= 104857600 cpu: 81.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.033260701 RMS 0.006874837 Leave Link 716 at Tue Nov 17 15:18:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:18:35 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.418535707 ECS= 2.208613166 EG= 0.230098038 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.857246911 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1416687460 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 Leave Link 301 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.212116673228763 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212116673228763 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.02D-04 MaxDP=2.55D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211980666307156 Delta-E= -0.000136006922 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211980666307156 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.601D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.11D-04 MaxDP=1.99D-03 DE=-1.36D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211943779818455 Delta-E= -0.000036886489 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211943779818455 IErMin= 3 ErrMin= 6.39D-05 ErrMax= 6.39D-05 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00-0.865D+00 0.159D+01 Coeff: 0.279D+00-0.865D+00 0.159D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.32D-05 MaxDP=5.36D-04 DE=-3.69D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211941370574408 Delta-E= -0.000002409244 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211941370574408 IErMin= 4 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.664D+00-0.137D+01 0.192D+01 Coeff: -0.209D+00 0.664D+00-0.137D+01 0.192D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=2.40D-04 DE=-2.41D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211941022934568 Delta-E= -0.000000347640 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211941022934568 IErMin= 5 ErrMin= 9.41D-06 ErrMax= 9.41D-06 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00-0.434D+00 0.916D+00-0.148D+01 0.186D+01 Coeff: 0.136D+00-0.434D+00 0.916D+00-0.148D+01 0.186D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=1.35D-04 DE=-3.48D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211940914842842 Delta-E= -0.000000108092 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211940914842842 IErMin= 6 ErrMin= 7.23D-06 ErrMax= 7.23D-06 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-01 0.311D+00-0.664D+00 0.116D+01-0.212D+01 0.241D+01 Coeff: -0.972D-01 0.311D+00-0.664D+00 0.116D+01-0.212D+01 0.241D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=1.49D-04 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211940834115552 Delta-E= -0.000000080727 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211940834115552 IErMin= 7 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-01-0.117D+00 0.251D+00-0.481D+00 0.122D+01-0.251D+01 Coeff-Com: 0.260D+01 Coeff: 0.362D-01-0.117D+00 0.251D+00-0.481D+00 0.122D+01-0.251D+01 Coeff: 0.260D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=1.70D-04 DE=-8.07D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211940781804529 Delta-E= -0.000000052311 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211940781804529 IErMin= 8 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-02 0.290D-01-0.570D-01 0.102D+00-0.235D+00 0.798D+00 Coeff-Com: -0.165D+01 0.203D+01 Coeff: -0.918D-02 0.290D-01-0.570D-01 0.102D+00-0.235D+00 0.798D+00 Coeff: -0.165D+01 0.203D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.01D-04 DE=-5.23D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211940769470417 Delta-E= -0.000000012334 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211940769470417 IErMin= 9 ErrMin= 5.89D-07 ErrMax= 5.89D-07 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.909D-02 0.190D-01-0.363D-01 0.778D-01-0.207D+00 Coeff-Com: 0.376D+00-0.654D+00 0.143D+01 Coeff: 0.284D-02-0.909D-02 0.190D-01-0.363D-01 0.778D-01-0.207D+00 Coeff: 0.376D+00-0.654D+00 0.143D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.56D-05 DE=-1.23D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211940768614696 Delta-E= -0.000000000856 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211940768614696 IErMin=10 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.357D-02 0.720D-02-0.111D-01 0.171D-01-0.328D-02 Coeff-Com: -0.263D-01 0.582D-01-0.409D+00 0.137D+01 Coeff: 0.114D-02-0.357D-02 0.720D-02-0.111D-01 0.171D-01-0.328D-02 Coeff: -0.263D-01 0.582D-01-0.409D+00 0.137D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=6.86D-06 DE=-8.56D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211940768547478 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 7.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211940768547478 IErMin=11 ErrMin= 7.13D-08 ErrMax= 7.13D-08 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-03 0.155D-02-0.314D-02 0.517D-02-0.101D-01 0.114D-01 Coeff-Com: -0.157D-02-0.117D-01 0.121D+00-0.596D+00 0.148D+01 Coeff: -0.496D-03 0.155D-02-0.314D-02 0.517D-02-0.101D-01 0.114D-01 Coeff: -0.157D-02-0.117D-01 0.121D+00-0.596D+00 0.148D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=8.39D-07 DE=-6.72D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211940768543542 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211940768543542 IErMin=12 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 4.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.854D-03 0.173D-02-0.280D-02 0.508D-02-0.540D-02 Coeff-Com: 0.648D-03 0.532D-02-0.508D-01 0.244D+00-0.756D+00 0.156D+01 Coeff: 0.273D-03-0.854D-03 0.173D-02-0.280D-02 0.508D-02-0.540D-02 Coeff: 0.648D-03 0.532D-02-0.508D-01 0.244D+00-0.756D+00 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=2.47D-07 DE=-3.94D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211940768543329 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.23D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211940768543329 IErMin=13 ErrMin= 5.23D-09 ErrMax= 5.23D-09 EMaxC= 1.00D-01 BMatC= 2.01D-15 BMatP= 2.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-04 0.271D-03-0.537D-03 0.895D-03-0.189D-02 0.217D-02 Coeff-Com: 0.240D-04-0.311D-02 0.264D-01-0.126D+00 0.399D+00-0.969D+00 Coeff-Com: 0.167D+01 Coeff: -0.873D-04 0.271D-03-0.537D-03 0.895D-03-0.189D-02 0.217D-02 Coeff: 0.240D-04-0.311D-02 0.264D-01-0.126D+00 0.399D+00-0.969D+00 Coeff: 0.167D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=9.02D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211940768543045 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.02D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211940768543045 IErMin=14 ErrMin= 2.02D-09 ErrMax= 2.02D-09 EMaxC= 1.00D-01 BMatC= 2.10D-16 BMatP= 2.01D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.150D-03 0.296D-03-0.485D-03 0.958D-03-0.108D-02 Coeff-Com: -0.648D-04 0.174D-02-0.138D-01 0.654D-01-0.209D+00 0.531D+00 Coeff-Com: -0.117D+01 0.180D+01 Coeff: 0.483D-04-0.150D-03 0.296D-03-0.485D-03 0.958D-03-0.108D-02 Coeff: -0.648D-04 0.174D-02-0.138D-01 0.654D-01-0.209D+00 0.531D+00 Coeff: -0.117D+01 0.180D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=3.97D-08 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.79D-09 MaxDP=3.97D-08 DE=-2.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211940768543 A.U. after 15 cycles Convg = 0.3786D-08 -V/T = 1.0043 KE=-4.944757116890D+01 PE=-1.699619638706D+02 EE= 9.947980706199D+01 Leave Link 502 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211940768543 ONIOM: gridpoint 2 method: high system: model energy: -230.569900763284 ONIOM: gridpoint 3 method: low system: real energy: 0.385145450921 ONIOM: extrapolated energy = -230.396696080906 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1373) and UGrDif(L=0.2306) is 73.77 degs Angle of Force (L=0.0751) and UGrDif(L=0.2306) is 52.38 degs Angle of Force (L=0.0751) and DerCp (L=0.1373) is 21.70 degs Conical Intersection: SCoef= 0.02916255 EDif= -0.00336231 (' Scaled Projected Gradient of iVec State. ') 0.0000285334 -0.0007152648 0.0003315122 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009153465 0.0000759964 -0.0004647614 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023255590 -0.0030614485 -0.0013957685 0.0019283389 0.0032333228 0.0029504897 -0.0002481737 -0.0012493351 0.0019040477 -0.0020036276 -0.0001926306 -0.0018662276 -0.0002354053 -0.0002788752 0.0002355620 -0.0019122348 0.0019279719 -0.0009755681 -0.0002479440 -0.0001519119 0.0001246461 0.0002059719 -0.0001188256 -0.0001347010 -0.0001116024 -0.0000736032 -0.0000384662 -0.0006447620 0.0006046036 -0.0006707648 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028533 0.000715265 -0.000331512 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000915347 -0.000075996 0.000464761 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.002325559 0.003061449 0.001395768 32 6 -0.001928339 -0.003233323 -0.002950490 33 6 0.000248174 0.001249335 -0.001904048 34 6 0.002003628 0.000192631 0.001866228 35 1 0.000235405 0.000278875 -0.000235562 36 6 0.001912235 -0.001927972 0.000975568 37 1 0.000247944 0.000151912 -0.000124646 38 6 -0.000205972 0.000118826 0.000134701 39 1 0.000111602 0.000073603 0.000038466 40 1 0.000644762 -0.000604604 0.000670765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233323 RMS 0.000730358 Leave Link 716 at Tue Nov 17 15:18:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003048268 RMS 0.000453919 Search for a local minimum. Step number 23 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 Eigenvalues --- 0.00418 0.00524 0.00531 0.00545 0.00758 Eigenvalues --- 0.00810 0.01015 0.01032 0.01257 0.01518 Eigenvalues --- 0.01772 0.01887 0.02041 0.02156 0.02279 Eigenvalues --- 0.02418 0.02818 0.03336 0.03577 0.03636 Eigenvalues --- 0.03694 0.03964 0.04023 0.04109 0.04529 Eigenvalues --- 0.04731 0.04936 0.04958 0.04990 0.05015 Eigenvalues --- 0.05093 0.05257 0.05585 0.05999 0.06500 Eigenvalues --- 0.06844 0.07438 0.07577 0.07653 0.07703 Eigenvalues --- 0.08055 0.08247 0.08302 0.08304 0.08405 Eigenvalues --- 0.08453 0.08605 0.08703 0.08744 0.09049 Eigenvalues --- 0.11806 0.11858 0.12021 0.12246 0.12282 Eigenvalues --- 0.12373 0.12506 0.13222 0.13658 0.15714 Eigenvalues --- 0.15937 0.16011 0.16508 0.17640 0.20410 Eigenvalues --- 0.21547 0.21828 0.21893 0.21910 0.21946 Eigenvalues --- 0.23393 0.23575 0.24128 0.29325 0.29932 Eigenvalues --- 0.30076 0.30355 0.30412 0.30570 0.30620 Eigenvalues --- 0.30677 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33957 0.34707 0.35279 Eigenvalues --- 0.36481 0.36490 0.36523 0.36553 0.39867 Eigenvalues --- 0.43173 0.48646 0.60942 0.998201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 74.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858507 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00006925 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12392 0.00000 0.00000 -0.00001 -0.00001 2.12391 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87174 0.00005 0.00000 0.00027 0.00028 2.87201 R4 2.80344 0.00006 0.00000 0.00008 0.00009 2.80353 R5 2.12064 0.00000 0.00000 0.00001 0.00001 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88486 -0.00002 0.00000 -0.00003 -0.00003 2.88482 R8 2.12111 0.00000 0.00000 0.00000 0.00000 2.12110 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.87998 0.00001 0.00000 -0.00024 -0.00024 2.87974 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88265 -0.00004 0.00000 -0.00015 -0.00016 2.88249 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 R16 2.89067 -0.00001 0.00000 -0.00023 -0.00023 2.89044 R17 2.11933 0.00000 0.00000 0.00000 0.00000 2.11933 R18 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 R19 2.87491 -0.00005 0.00000 -0.00024 -0.00025 2.87467 R20 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 R21 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 R22 2.87747 0.00001 0.00000 -0.00016 -0.00016 2.87731 R23 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 R24 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 R25 2.87714 -0.00004 0.00000 -0.00019 -0.00019 2.87695 R26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 R27 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 R28 2.87390 0.00002 0.00000 0.00009 0.00010 2.87400 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12428 0.00000 0.00000 0.00000 0.00000 2.12428 R31 2.81158 0.00000 0.00000 0.00014 0.00014 2.81172 R32 2.76364 0.00291 0.00000 0.00707 0.00705 2.77069 R33 2.75044 -0.00091 0.00000 0.00235 0.00236 2.75280 R34 2.64227 -0.00305 0.00000 -0.00337 -0.00338 2.63890 R35 2.02947 -0.00002 0.00000 -0.00014 -0.00014 2.02933 R36 2.74892 -0.00077 0.00000 -0.00269 -0.00269 2.74622 R37 2.03218 0.00013 0.00000 0.00039 0.00039 2.03258 R38 2.63367 -0.00019 0.00000 0.00235 0.00237 2.63604 R39 2.02937 -0.00010 0.00000 -0.00016 -0.00016 2.02921 R40 2.77602 -0.00041 0.00000 -0.00097 -0.00096 2.77506 R41 2.03553 -0.00023 0.00000 -0.00044 -0.00044 2.03508 A1 1.89591 -0.00001 0.00000 -0.00037 -0.00037 1.89554 A2 1.88862 -0.00005 0.00000 -0.00088 -0.00088 1.88774 A3 1.93043 -0.00007 0.00000 -0.00039 -0.00040 1.93003 A4 1.97826 0.00007 0.00000 -0.00016 -0.00016 1.97810 A5 1.98171 0.00010 0.00000 -0.00059 -0.00059 1.98113 A6 1.78560 -0.00005 0.00000 0.00247 0.00246 1.78806 A7 1.88818 0.00016 0.00000 0.00064 0.00065 1.88883 A8 1.94256 0.00001 0.00000 -0.00167 -0.00167 1.94090 A9 1.88334 -0.00029 0.00000 0.00249 0.00246 1.88580 A10 1.88341 -0.00005 0.00000 -0.00021 -0.00021 1.88320 A11 1.91308 -0.00001 0.00000 -0.00012 -0.00012 1.91296 A12 1.95230 0.00017 0.00000 -0.00109 -0.00107 1.95123 A13 1.86922 -0.00002 0.00000 0.00164 0.00164 1.87086 A14 1.92920 0.00019 0.00000 -0.00113 -0.00111 1.92808 A15 1.99885 -0.00030 0.00000 -0.00123 -0.00126 1.99759 A16 1.86946 -0.00004 0.00000 0.00025 0.00025 1.86971 A17 1.86662 0.00016 0.00000 0.00167 0.00168 1.86830 A18 1.92414 0.00002 0.00000 -0.00091 -0.00091 1.92323 A19 1.91386 -0.00004 0.00000 -0.00032 -0.00033 1.91354 A20 1.90480 -0.00011 0.00000 -0.00037 -0.00038 1.90442 A21 1.95253 0.00025 0.00000 0.00157 0.00158 1.95411 A22 1.86121 0.00004 0.00000 -0.00027 -0.00027 1.86094 A23 1.90992 -0.00017 0.00000 0.00025 0.00024 1.91016 A24 1.91927 0.00002 0.00000 -0.00094 -0.00094 1.91833 A25 1.88465 0.00019 0.00000 0.00020 0.00022 1.88486 A26 1.92343 0.00001 0.00000 0.00018 0.00018 1.92361 A27 2.00077 -0.00035 0.00000 -0.00075 -0.00077 2.00000 A28 1.85730 -0.00005 0.00000 0.00014 0.00014 1.85744 A29 1.87227 0.00006 0.00000 0.00061 0.00062 1.87289 A30 1.91890 0.00015 0.00000 -0.00030 -0.00029 1.91861 A31 1.89614 0.00005 0.00000 0.00048 0.00049 1.89663 A32 1.90904 0.00005 0.00000 -0.00002 -0.00002 1.90902 A33 1.98392 -0.00016 0.00000 -0.00116 -0.00118 1.98275 A34 1.85001 -0.00002 0.00000 0.00031 0.00031 1.85032 A35 1.90098 0.00014 0.00000 0.00024 0.00025 1.90123 A36 1.91881 -0.00005 0.00000 0.00026 0.00025 1.91906 A37 1.89110 -0.00007 0.00000 -0.00045 -0.00046 1.89064 A38 1.92886 0.00010 0.00000 0.00002 0.00003 1.92889 A39 1.96793 -0.00006 0.00000 0.00090 0.00090 1.96883 A40 1.86826 -0.00001 0.00000 -0.00020 -0.00020 1.86806 A41 1.89103 0.00001 0.00000 -0.00053 -0.00053 1.89050 A42 1.91345 0.00002 0.00000 0.00018 0.00018 1.91362 A43 1.95209 0.00002 0.00000 0.00019 0.00018 1.95227 A44 1.86242 0.00004 0.00000 0.00079 0.00080 1.86322 A45 1.95267 -0.00010 0.00000 -0.00204 -0.00204 1.95063 A46 1.86771 -0.00001 0.00000 0.00041 0.00041 1.86812 A47 1.95194 0.00012 0.00000 0.00033 0.00033 1.95227 A48 1.87066 -0.00006 0.00000 0.00048 0.00047 1.87113 A49 1.87698 0.00008 0.00000 0.00022 0.00022 1.87719 A50 1.98321 0.00012 0.00000 -0.00048 -0.00048 1.98273 A51 1.90045 -0.00035 0.00000 0.00026 0.00025 1.90070 A52 1.87895 -0.00006 0.00000 0.00025 0.00025 1.87920 A53 1.85881 0.00010 0.00000 0.00024 0.00025 1.85906 A54 1.95939 0.00011 0.00000 -0.00042 -0.00042 1.95897 A55 1.94752 0.00008 0.00000 -0.00130 -0.00130 1.94622 A56 1.91441 0.00005 0.00000 0.00089 0.00089 1.91529 A57 1.80293 -0.00023 0.00000 0.00057 0.00057 1.80351 A58 1.89472 -0.00003 0.00000 0.00019 0.00020 1.89492 A59 1.98063 0.00008 0.00000 -0.00092 -0.00092 1.97971 A60 1.92210 0.00006 0.00000 0.00064 0.00064 1.92274 A61 2.08153 -0.00014 0.00000 0.00116 0.00114 2.08267 A62 2.09150 -0.00037 0.00000 0.00207 0.00206 2.09356 A63 2.10480 0.00049 0.00000 -0.00243 -0.00243 2.10237 A64 2.01875 -0.00034 0.00000 -0.00105 -0.00105 2.01770 A65 2.10735 0.00007 0.00000 -0.00087 -0.00087 2.10649 A66 2.15459 0.00025 0.00000 0.00224 0.00224 2.15683 A67 1.45589 -0.00273 0.00000 -0.00265 -0.00266 1.45323 A68 2.08752 0.00026 0.00000 0.00025 0.00024 2.08776 A69 2.08556 0.00053 0.00000 0.00108 0.00108 2.08664 A70 1.97003 -0.00073 0.00000 0.00106 0.00108 1.97112 A71 2.15584 0.00026 0.00000 -0.00033 -0.00035 2.15549 A72 2.15522 0.00043 0.00000 -0.00026 -0.00028 2.15494 A73 2.10005 0.00077 0.00000 0.00158 0.00159 2.10164 A74 2.09676 -0.00061 0.00000 -0.00277 -0.00278 2.09398 A75 2.08196 -0.00022 0.00000 0.00156 0.00155 2.08351 A76 2.15125 0.00035 0.00000 0.00492 0.00481 2.15607 A77 2.10919 -0.00038 0.00000 -0.00163 -0.00171 2.10748 A78 2.01961 0.00003 0.00000 -0.00158 -0.00163 2.01799 D1 2.84840 0.00002 0.00000 0.00072 0.00072 2.84912 D2 0.78204 -0.00003 0.00000 0.00155 0.00155 0.78359 D3 -1.36628 -0.00006 0.00000 0.00230 0.00229 -1.36398 D4 0.74447 0.00002 0.00000 0.00190 0.00190 0.74637 D5 -1.32189 -0.00003 0.00000 0.00273 0.00273 -1.31916 D6 2.81298 -0.00006 0.00000 0.00348 0.00348 2.81645 D7 -1.39613 -0.00010 0.00000 0.00110 0.00109 -1.39504 D8 2.82069 -0.00016 0.00000 0.00193 0.00192 2.82261 D9 0.67237 -0.00019 0.00000 0.00268 0.00266 0.67504 D10 0.24009 0.00000 0.00000 0.01608 0.01609 0.25619 D11 -2.81284 0.00002 0.00000 -0.00803 -0.00804 -2.82088 D12 2.37665 0.00001 0.00000 0.01487 0.01488 2.39153 D13 -0.67628 0.00003 0.00000 -0.00924 -0.00925 -0.68553 D14 -1.76827 0.00011 0.00000 0.01597 0.01599 -1.75228 D15 1.46198 0.00014 0.00000 -0.00813 -0.00814 1.45384 D16 0.65299 -0.00010 0.00000 -0.01036 -0.01037 0.64262 D17 2.68380 -0.00006 0.00000 -0.00972 -0.00972 2.67407 D18 -1.41346 -0.00011 0.00000 -0.01283 -0.01284 -1.42630 D19 2.70550 -0.00008 0.00000 -0.00824 -0.00825 2.69726 D20 -1.54688 -0.00004 0.00000 -0.00760 -0.00760 -1.55448 D21 0.63905 -0.00008 0.00000 -0.01071 -0.01072 0.62833 D22 -1.48938 -0.00003 0.00000 -0.00927 -0.00927 -1.49865 D23 0.54143 0.00001 0.00000 -0.00863 -0.00863 0.53280 D24 2.72735 -0.00004 0.00000 -0.01174 -0.01174 2.71561 D25 0.70208 -0.00011 0.00000 0.00728 0.00727 0.70935 D26 -1.33078 -0.00007 0.00000 0.00800 0.00800 -1.32279 D27 2.82446 -0.00019 0.00000 0.00842 0.00840 2.83286 D28 -1.36584 -0.00002 0.00000 0.00482 0.00482 -1.36101 D29 2.88448 0.00002 0.00000 0.00554 0.00555 2.89003 D30 0.75654 -0.00010 0.00000 0.00596 0.00595 0.76249 D31 2.89066 -0.00006 0.00000 0.00406 0.00405 2.89472 D32 0.85780 -0.00003 0.00000 0.00478 0.00478 0.86258 D33 -1.27015 -0.00014 0.00000 0.00520 0.00519 -1.26496 D34 1.34116 0.00001 0.00000 0.00278 0.00278 1.34394 D35 -0.68084 -0.00005 0.00000 0.00240 0.00240 -0.67845 D36 -2.85651 0.00000 0.00000 0.00322 0.00323 -2.85328 D37 -2.81738 0.00001 0.00000 0.00358 0.00358 -2.81380 D38 1.44380 -0.00005 0.00000 0.00320 0.00320 1.44700 D39 -0.73187 0.00000 0.00000 0.00403 0.00403 -0.72784 D40 -0.77846 -0.00003 0.00000 0.00285 0.00285 -0.77561 D41 -2.80046 -0.00009 0.00000 0.00247 0.00246 -2.79800 D42 1.30706 -0.00004 0.00000 0.00330 0.00330 1.31036 D43 -2.66869 -0.00011 0.00000 -0.00053 -0.00054 -2.66924 D44 -0.65674 -0.00009 0.00000 0.00009 0.00009 -0.65666 D45 1.49512 -0.00023 0.00000 -0.00041 -0.00043 1.49469 D46 -0.57628 -0.00004 0.00000 -0.00031 -0.00031 -0.57659 D47 1.43567 -0.00002 0.00000 0.00031 0.00031 1.43599 D48 -2.69565 -0.00015 0.00000 -0.00019 -0.00020 -2.69585 D49 1.43644 0.00001 0.00000 0.00004 0.00004 1.43648 D50 -2.83480 0.00003 0.00000 0.00066 0.00067 -2.83413 D51 -0.68293 -0.00010 0.00000 0.00016 0.00015 -0.68278 D52 -0.52394 0.00003 0.00000 0.00175 0.00175 -0.52219 D53 1.51793 0.00004 0.00000 0.00125 0.00125 1.51919 D54 -2.61692 0.00010 0.00000 0.00215 0.00215 -2.61477 D55 -2.64061 -0.00003 0.00000 0.00174 0.00173 -2.63887 D56 -0.59873 -0.00002 0.00000 0.00124 0.00124 -0.59750 D57 1.54960 0.00004 0.00000 0.00214 0.00214 1.55173 D58 1.62258 -0.00006 0.00000 0.00108 0.00108 1.62366 D59 -2.61874 -0.00005 0.00000 0.00059 0.00058 -2.61815 D60 -0.47041 0.00001 0.00000 0.00148 0.00148 -0.46892 D61 -1.25732 -0.00012 0.00000 -0.00291 -0.00291 -1.26024 D62 0.77962 -0.00010 0.00000 -0.00183 -0.00184 0.77778 D63 2.82044 -0.00020 0.00000 -0.00188 -0.00189 2.81855 D64 2.93284 0.00000 0.00000 -0.00255 -0.00255 2.93029 D65 -1.31340 0.00001 0.00000 -0.00148 -0.00148 -1.31487 D66 0.72741 -0.00009 0.00000 -0.00152 -0.00153 0.72589 D67 0.89957 -0.00001 0.00000 -0.00211 -0.00211 0.89746 D68 2.93652 0.00001 0.00000 -0.00103 -0.00103 2.93549 D69 -1.30585 -0.00010 0.00000 -0.00108 -0.00108 -1.30694 D70 0.86522 -0.00001 0.00000 -0.00488 -0.00488 0.86034 D71 2.94296 0.00005 0.00000 -0.00471 -0.00471 2.93825 D72 -1.14235 0.00001 0.00000 -0.00541 -0.00542 -1.14776 D73 -1.34028 -0.00004 0.00000 -0.00377 -0.00377 -1.34406 D74 0.73745 0.00002 0.00000 -0.00360 -0.00360 0.73385 D75 2.93534 -0.00002 0.00000 -0.00430 -0.00431 2.93103 D76 2.90106 -0.00005 0.00000 -0.00474 -0.00475 2.89632 D77 -1.30438 0.00001 0.00000 -0.00457 -0.00457 -1.30896 D78 0.89350 -0.00004 0.00000 -0.00528 -0.00528 0.88822 D79 2.63137 -0.00002 0.00000 0.00408 0.00408 2.63545 D80 -1.55152 0.00002 0.00000 0.00408 0.00407 -1.54744 D81 0.49743 -0.00002 0.00000 0.00552 0.00552 0.50295 D82 0.61207 0.00001 0.00000 0.00357 0.00357 0.61564 D83 2.71237 0.00005 0.00000 0.00357 0.00357 2.71593 D84 -1.52186 0.00001 0.00000 0.00501 0.00501 -1.51686 D85 -1.44022 -0.00005 0.00000 0.00334 0.00334 -1.43688 D86 0.66008 -0.00001 0.00000 0.00334 0.00334 0.66342 D87 2.70903 -0.00004 0.00000 0.00478 0.00478 2.71381 D88 1.38357 -0.00007 0.00000 -0.00332 -0.00331 1.38026 D89 -1.64770 0.00012 0.00000 -0.01139 -0.01140 -1.65910 D90 -0.72805 -0.00006 0.00000 -0.00161 -0.00161 -0.72966 D91 2.52385 0.00013 0.00000 -0.00969 -0.00969 2.51416 D92 -2.85607 -0.00012 0.00000 -0.00170 -0.00169 -2.85776 D93 0.39584 0.00007 0.00000 -0.00977 -0.00977 0.38606 D94 2.52753 -0.00098 0.00000 -0.01269 -0.01268 2.51485 D95 -0.54076 -0.00075 0.00000 -0.01759 -0.01758 -0.55834 D96 -0.72524 -0.00122 0.00000 -0.00426 -0.00426 -0.72950 D97 2.48965 -0.00100 0.00000 -0.00916 -0.00916 2.48050 D98 -2.00436 0.00086 0.00000 0.01052 0.01051 -1.99385 D99 0.09516 -0.00008 0.00000 0.01026 0.01025 0.10541 D100 1.24904 0.00110 0.00000 0.00210 0.00210 1.25114 D101 -2.93462 0.00015 0.00000 0.00184 0.00184 -2.93278 D102 -0.12520 -0.00057 0.00000 0.00428 0.00428 -0.12091 D103 3.08375 0.00004 0.00000 -0.00341 -0.00342 3.08034 D104 2.94089 -0.00082 0.00000 0.00918 0.00919 2.95008 D105 -0.13335 -0.00020 0.00000 0.00149 0.00149 -0.13186 D106 -1.24685 -0.00153 0.00000 -0.00457 -0.00460 -1.25145 D107 1.99626 -0.00077 0.00000 -0.00883 -0.00885 1.98741 D108 2.93491 -0.00033 0.00000 -0.00352 -0.00353 2.93138 D109 -0.10517 0.00043 0.00000 -0.00778 -0.00778 -0.11295 D110 -2.93374 0.00059 0.00000 -0.02577 -0.02581 -2.95955 D111 0.12338 0.00055 0.00000 -0.00283 -0.00283 0.12055 D112 0.14052 -0.00003 0.00000 -0.01809 -0.01811 0.12241 D113 -3.08555 -0.00007 0.00000 0.00486 0.00487 -3.08068 D114 -2.49618 0.00157 0.00000 0.02744 0.02739 -2.46879 D115 0.72768 0.00158 0.00000 0.00474 0.00476 0.73245 D116 0.54475 0.00080 0.00000 0.03141 0.03137 0.57612 D117 -2.51457 0.00080 0.00000 0.00872 0.00874 -2.50583 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.040519 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-7.881817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:18:40 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406389 1.591638 1.915259 2 1 0 -0.607160 0.527913 1.612958 3 1 0 -1.153134 1.888062 2.702368 4 6 0 -0.469720 2.458397 0.668455 5 1 0 -0.579251 3.527997 0.989846 6 1 0 -1.358987 2.195433 0.035875 7 6 0 0.840559 2.284690 -0.095385 8 1 0 1.147057 1.210228 0.011665 9 1 0 0.685154 2.476403 -1.189553 10 6 0 1.993389 3.132405 0.428644 11 1 0 1.979291 3.135855 1.553173 12 1 0 1.845469 4.195469 0.102582 13 6 0 3.345052 2.622221 -0.060657 14 1 0 3.471015 2.943485 -1.127667 15 1 0 3.358068 1.500272 -0.063512 16 6 0 4.547321 3.155560 0.720138 17 1 0 5.442487 3.156257 0.044530 18 1 0 4.366447 4.227869 0.995328 19 6 0 4.870910 2.346993 1.967369 20 1 0 3.914500 1.903380 2.359245 21 1 0 5.551153 1.491170 1.715633 22 6 0 5.495270 3.189446 3.071355 23 1 0 6.550089 3.482248 2.827254 24 1 0 4.896874 4.136979 3.132947 25 6 0 5.396409 2.505342 4.427815 26 1 0 5.763293 1.452222 4.303304 27 1 0 6.021302 2.992057 5.223267 28 6 0 3.931599 2.408735 4.825298 29 1 0 3.740784 1.516711 5.483220 30 1 0 3.627525 3.336333 5.382751 31 6 0 3.224945 2.341357 3.517649 32 6 0 3.183513 1.070072 2.788392 33 6 0 2.694450 3.556430 2.914159 34 6 0 2.000527 0.811597 2.092838 35 1 0 3.997215 0.372564 2.856050 36 6 0 1.414190 2.911224 3.151959 37 1 0 2.900782 4.509383 3.368260 38 6 0 1.003843 1.754033 2.346346 39 1 0 1.853933 -0.053410 1.473689 40 1 0 0.721703 3.334299 3.859931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123924 0.000000 3 H 1.124738 1.826173 0.000000 4 C 1.519804 2.153542 2.220167 0.000000 5 H 2.153081 3.064237 2.439561 1.122200 0.000000 6 H 2.191825 2.415172 2.692033 1.122544 1.814876 7 C 2.465338 2.846153 3.458258 1.526583 2.177016 8 H 2.486431 2.471228 3.604195 2.145523 3.051071 9 H 3.407952 3.649761 4.344250 2.187751 2.730266 10 C 3.216042 3.866372 4.076619 2.564898 2.662690 11 H 2.864818 3.673508 3.562263 2.690599 2.649009 12 H 3.890578 4.663431 4.590712 2.949191 2.666838 13 C 4.363445 4.775677 5.329819 3.887277 4.162228 14 H 5.110885 5.475173 6.096379 4.357838 4.607621 15 H 4.253824 4.413510 5.305791 4.013196 4.552331 16 C 5.330423 5.854087 6.166926 5.065511 5.147154 17 H 6.336956 6.779851 7.223201 5.985856 6.106811 18 H 5.529553 6.229600 6.233335 5.160076 4.994976 19 C 5.331338 5.783072 6.086046 5.497446 5.661677 20 H 4.354812 4.784795 5.079260 4.731616 4.970758 21 H 5.961732 6.234038 6.788124 6.187327 6.500561 22 C 6.222470 6.815448 6.784617 6.472207 6.430172 23 H 7.266274 7.837655 7.867444 7.415281 7.362449 24 H 6.007173 6.755007 6.468819 6.139355 5.911995 25 C 6.389074 6.919284 6.801082 6.967529 6.969503 26 H 6.617187 6.976746 7.112658 7.285256 7.450886 27 H 7.363376 7.939953 7.684157 7.947608 7.859796 28 C 5.287165 5.870005 5.534658 6.054206 6.025878 29 H 5.471290 5.904344 5.641053 6.465066 6.549686 30 H 5.598207 6.327015 5.668919 6.307358 6.085336 31 C 4.039347 4.647738 4.476353 4.667136 4.719091 32 C 3.731191 4.005594 4.413957 4.446086 4.840925 33 C 3.804394 4.665369 4.199072 4.032472 3.797487 34 C 2.536384 2.666607 3.387607 3.292861 3.905211 35 H 4.665079 4.771759 5.370889 5.393494 5.863746 36 C 2.566173 3.483468 2.800026 3.149914 3.004821 37 H 4.643472 5.589172 4.873291 4.780771 4.327887 38 C 1.483564 2.153267 2.190266 2.341544 2.737375 39 H 2.830234 2.532649 3.784365 3.515244 4.356715 40 H 2.844505 3.832828 2.635634 3.517415 3.157117 6 7 8 9 10 6 H 0.000000 7 C 2.205266 0.000000 8 H 2.692856 1.122439 0.000000 9 H 2.399819 1.121655 1.805402 0.000000 10 C 3.502943 1.523891 2.141241 2.181829 0.000000 11 H 3.785589 2.176910 2.603248 3.103581 1.124623 12 H 3.777980 2.167975 3.067199 2.443591 1.121741 13 C 4.724346 2.527374 2.613453 2.893221 1.525351 14 H 5.024175 2.901537 3.114970 2.825423 2.154338 15 H 4.769039 2.637078 2.231221 3.060273 2.183672 16 C 6.022834 3.894044 3.980960 4.361709 2.570617 17 H 6.869010 4.685824 4.715806 4.961590 3.470502 18 H 6.150768 4.171030 4.520865 4.625285 2.674430 19 C 6.524206 4.527976 4.357075 5.244374 3.356289 20 H 5.770009 3.952179 3.694636 4.832287 2.988041 21 H 7.146160 5.108734 4.730592 5.752281 4.124037 22 C 7.561947 5.702031 5.673267 6.465368 4.387522 23 H 8.485351 6.524929 6.502490 7.179410 5.161321 24 H 7.245499 5.505161 5.689412 6.259402 4.093000 25 C 8.063533 6.423690 6.263920 7.331548 5.288395 26 H 8.336077 6.653929 6.307643 7.550359 5.661111 27 H 9.056065 7.458454 7.354861 8.358507 6.263561 28 C 7.139634 5.812318 5.688687 6.835380 4.859107 29 H 7.492790 6.334188 6.062943 7.401608 5.586824 30 H 7.399732 6.235632 6.286622 7.252049 5.220648 31 C 5.758167 4.329264 4.229539 5.350377 3.418251 32 C 5.429281 3.909079 3.446304 4.903428 3.352316 33 C 5.154336 3.756539 4.040243 4.695123 2.617072 34 C 4.175216 2.881639 2.284425 3.908436 2.855826 35 H 6.321799 4.725640 4.112859 5.635849 4.186208 36 C 4.232357 3.356611 3.581368 4.423719 2.792998 37 H 5.882583 4.603326 5.022619 5.460373 3.370574 38 C 3.334077 2.504058 2.401451 3.622977 2.560604 39 H 4.177015 2.992596 2.057661 3.854718 3.355738 40 H 4.499966 4.093939 4.416080 5.121974 3.664926 11 12 13 14 15 11 H 0.000000 12 H 1.801361 0.000000 13 C 2.175677 2.179565 0.000000 14 H 3.073947 2.392358 1.121422 0.000000 15 H 2.681386 3.095098 1.122028 1.796676 0.000000 16 C 2.699836 2.960201 1.529556 2.148905 2.183668 17 H 3.777585 3.744578 2.166908 2.303479 2.664350 18 H 2.683692 2.674580 2.176340 2.637905 3.094794 19 C 3.025777 4.005944 2.552819 3.448877 2.670225 20 H 2.431827 3.824537 2.587842 3.665658 2.518305 21 H 3.935681 4.862845 3.049814 3.810584 2.824015 22 C 3.830125 4.811106 3.841182 4.667964 4.153110 23 H 4.757675 5.483244 4.399084 5.041067 4.740649 24 H 3.465578 4.300884 3.860278 4.648691 4.420124 25 C 4.509747 5.845797 4.936406 5.895972 5.033589 26 H 4.971571 6.365596 5.124543 6.080612 4.985629 27 H 5.461513 6.716189 5.934555 6.844025 6.104774 28 C 3.879048 5.463369 4.925664 5.994655 5.005468 29 H 4.601061 6.302319 5.666862 6.768477 5.559944 30 H 4.174032 5.638619 5.497312 6.524137 5.753739 31 C 2.458058 4.123514 3.591321 4.690636 3.681014 32 C 2.691352 4.332671 3.248436 4.350614 2.889446 33 C 1.593932 3.005678 3.185209 4.161142 3.678953 34 C 2.386182 3.928836 3.118276 4.132666 2.639514 35 H 3.661323 5.179401 3.740782 4.770379 3.194382 36 C 1.710530 3.336762 3.759341 4.748343 4.013564 37 H 2.455660 3.446284 3.939063 4.794847 4.587037 38 C 1.868169 3.421026 3.468237 4.423855 3.378489 39 H 3.192717 4.464636 3.425879 4.285251 2.653175 40 H 2.634775 4.015238 4.770747 5.708554 5.070255 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121735 1.791710 0.000000 19 C 1.521209 2.163081 2.176474 0.000000 20 H 2.157566 3.043411 2.732723 1.124758 0.000000 21 H 2.183778 2.361548 3.067880 1.121844 1.806319 22 C 2.535345 3.027467 2.581173 1.522608 2.158680 23 H 2.925362 3.012740 2.946217 2.201783 3.107763 24 H 2.628121 3.286005 2.204321 2.136188 2.559812 25 C 3.858835 4.431591 3.976165 2.520916 2.614841 26 H 4.149582 4.598240 4.538513 2.655853 2.720468 27 H 4.741047 5.213569 4.705449 3.512888 3.718394 28 C 4.217725 5.069252 4.262278 3.008966 2.517359 29 H 5.101302 5.929861 5.280437 3.785203 3.152604 30 H 4.755909 5.641198 4.537657 3.766914 3.358169 31 C 3.199637 4.200489 3.350233 2.261106 1.417466 32 C 3.238350 4.121154 3.819174 2.269783 1.188659 33 C 2.899578 3.993321 2.632170 2.663856 2.128151 34 C 3.723524 4.641129 4.298025 3.257650 2.219517 35 H 3.551029 4.212173 4.296742 2.334837 1.611538 36 C 3.973658 5.093459 3.885928 3.697367 2.809928 37 H 3.399481 4.397543 2.803254 3.243429 2.972706 38 C 4.143075 5.192894 4.387736 3.930577 2.914515 39 H 4.256720 5.022168 4.987073 3.886876 2.976436 40 H 4.952333 6.072461 4.721079 4.666100 3.807038 21 22 23 24 25 21 H 0.000000 22 C 2.173763 0.000000 23 H 2.489571 1.121589 0.000000 24 H 3.071997 1.122360 1.804229 0.000000 25 C 2.899727 1.522418 2.201617 2.142069 0.000000 26 H 2.596644 2.146505 2.630357 3.054233 1.122127 27 H 3.844112 2.224050 2.502156 2.635265 1.122554 28 C 3.624210 2.476065 3.464261 2.604350 1.520854 29 H 4.180048 3.419555 4.337014 3.704879 2.198264 30 H 4.533512 2.975333 3.885002 2.704423 2.175179 31 C 3.062895 2.464307 3.582577 2.483465 2.360201 32 C 2.633221 3.148974 4.141732 3.529907 3.105579 33 C 3.723240 2.829131 3.857332 2.288139 3.270555 34 C 3.634701 4.338766 5.326374 4.530874 4.455660 35 H 2.228576 3.197709 4.023447 3.880319 2.996152 36 C 4.603699 4.091347 5.177737 3.692144 4.201264 37 H 4.343414 2.926048 3.829508 2.044123 3.371497 38 C 4.598361 4.770636 5.829138 4.631724 4.918498 39 H 4.014187 5.131080 6.032155 5.438013 5.274771 40 H 5.596314 4.840432 5.921013 4.313334 4.781479 26 27 28 29 30 26 H 0.000000 27 H 1.812179 0.000000 28 C 2.131314 2.205789 0.000000 29 H 2.342414 2.728549 1.124712 0.000000 30 H 3.045749 2.423661 1.124123 1.825909 0.000000 31 C 2.801967 3.339484 1.487899 2.193080 2.151895 32 C 3.016001 4.204247 2.549635 2.787856 3.473296 33 C 3.971802 4.088820 2.549548 3.443159 2.648211 34 C 4.410779 5.542619 3.707591 3.875613 4.454767 35 H 2.525715 4.069691 2.833414 2.876952 3.912137 36 C 4.729585 5.051964 3.064296 3.576659 3.171121 37 H 4.291213 3.934587 2.756495 3.759620 2.441798 38 C 5.154914 5.914751 3.891734 4.169791 4.313600 39 H 5.055368 6.379747 4.648886 4.701259 5.469621 40 H 5.399669 5.482843 3.477360 3.879890 3.280669 31 32 33 34 35 31 C 0.000000 32 C 1.466185 0.000000 33 C 1.456719 2.537120 0.000000 34 C 2.422696 1.396446 2.947915 0.000000 35 H 2.215911 1.073875 3.440578 2.182202 0.000000 36 C 1.933213 2.579249 1.453239 2.423626 3.633783 37 H 2.197210 3.499291 1.075593 4.013824 4.310196 38 C 2.578798 2.326837 2.535587 1.394931 3.335946 39 H 3.434000 2.181384 3.976476 1.073812 2.585737 40 H 2.714648 3.512183 2.198990 3.334972 4.528646 36 37 38 39 40 36 C 0.000000 37 H 2.193366 0.000000 38 C 1.468499 3.497805 0.000000 39 H 3.434970 5.050185 2.179686 0.000000 40 H 1.076920 2.524074 2.206306 4.295657 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0265046 0.4758978 0.3866004 Leave Link 202 at Tue Nov 17 15:18:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:18:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 588.154210379 ECS= 6.755897433 EG= 0.769309965 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 595.679417778 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.1192692862 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 Leave Link 301 at Tue Nov 17 15:18:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:18:40 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:18:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:18:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.381052165976712 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.381052165976712 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-04 MaxDP=2.88D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.380641117529990 Delta-E= -0.000411048447 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.380641117529990 IErMin= 2 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: -0.520D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.517D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.21D-03 DE=-4.11D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.380541157058474 Delta-E= -0.000099960472 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.380541157058474 IErMin= 3 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 9.20D-07 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.221D+00-0.779D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.221D+00-0.778D+00 0.156D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=7.03D-04 DE=-1.00D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.380532369955404 Delta-E= -0.000008787103 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.380532369955404 IErMin= 4 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 9.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-01 0.358D+00-0.892D+00 0.163D+01 Coeff: -0.964D-01 0.358D+00-0.892D+00 0.163D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=4.31D-04 DE=-8.79D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.380530840151550 Delta-E= -0.000001529804 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.380530840151550 IErMin= 5 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.592D-01-0.810D-01-0.370D+00 0.141D+01 Coeff: -0.175D-01 0.592D-01-0.810D-01-0.370D+00 0.141D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.83D-04 DE=-1.53D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.380530323167704 Delta-E= -0.000000516984 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.380530323167704 IErMin= 6 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.529D-01 0.123D+00-0.755D-01-0.683D+00 0.167D+01 Coeff: 0.143D-01-0.529D-01 0.123D+00-0.755D-01-0.683D+00 0.167D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.03D-04 DE=-5.17D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.380530071788485 Delta-E= -0.000000251379 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.380530071788485 IErMin= 7 ErrMin= 7.25D-06 ErrMax= 7.25D-06 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.185D-01-0.452D-01 0.122D+00-0.150D+00-0.540D+00 Coeff-Com: 0.160D+01 Coeff: -0.504D-02 0.185D-01-0.452D-01 0.122D+00-0.150D+00-0.540D+00 Coeff: 0.160D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.96D-06 MaxDP=1.58D-04 DE=-2.51D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.380529950732012 Delta-E= -0.000000121056 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.380529950732012 IErMin= 8 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 4.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.209D-01-0.508D-01 0.928D-01-0.343D-01-0.947D-01 Coeff-Com: -0.448D+00 0.152D+01 Coeff: -0.572D-02 0.209D-01-0.508D-01 0.928D-01-0.343D-01-0.947D-01 Coeff: -0.448D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.12D-04 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.380529893913490 Delta-E= -0.000000056819 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.380529893913490 IErMin= 9 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.162D-01-0.363D-01 0.509D-01-0.142D-01 0.409D-01 Coeff-Com: -0.194D+00-0.379D+00 0.152D+01 Coeff: -0.450D-02 0.162D-01-0.363D-01 0.509D-01-0.142D-01 0.409D-01 Coeff: -0.194D+00-0.379D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=9.18D-05 DE=-5.68D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.380529864468258 Delta-E= -0.000000029445 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.380529864468258 IErMin=10 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.803D-02-0.183D-01 0.271D-01-0.159D-01 0.237D-01 Coeff-Com: 0.126D-01-0.257D+00-0.242D+00 0.146D+01 Coeff: -0.222D-02 0.803D-02-0.183D-01 0.271D-01-0.159D-01 0.237D-01 Coeff: 0.126D-01-0.257D+00-0.242D+00 0.146D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=7.06D-05 DE=-2.94D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.380529849773893 Delta-E= -0.000000014694 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.380529849773893 IErMin=11 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 6.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.465D-02-0.986D-02 0.124D-01-0.937D-02 0.124D-01 Coeff-Com: 0.487D-02 0.165D-01-0.276D+00-0.161D+00 0.141D+01 Coeff: -0.128D-02 0.465D-02-0.986D-02 0.124D-01-0.937D-02 0.124D-01 Coeff: 0.487D-02 0.165D-01-0.276D+00-0.161D+00 0.141D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=4.90D-05 DE=-1.47D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.380529843695172 Delta-E= -0.000000006079 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.380529843695172 IErMin=12 ErrMin= 7.55D-07 ErrMax= 7.55D-07 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 2.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-03 0.154D-02-0.360D-02 0.620D-02-0.620D-02 0.114D-02 Coeff-Com: 0.135D-01-0.120D-02 0.552D-02-0.259D+00-0.367D-01 0.128D+01 Coeff: -0.430D-03 0.154D-02-0.360D-02 0.620D-02-0.620D-02 0.114D-02 Coeff: 0.135D-01-0.120D-02 0.552D-02-0.259D+00-0.367D-01 0.128D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.69D-05 DE=-6.08D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.380529841889256 Delta-E= -0.000000001806 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.380529841889256 IErMin=13 ErrMin= 3.87D-07 ErrMax= 3.87D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-04 0.209D-03-0.237D-03 0.161D-03-0.128D-02 0.148D-02 Coeff-Com: 0.197D-02 0.508D-02-0.302D-02 0.223D-01-0.216D+00-0.564D-01 Coeff-Com: 0.125D+01 Coeff: -0.730D-04 0.209D-03-0.237D-03 0.161D-03-0.128D-02 0.148D-02 Coeff: 0.197D-02 0.508D-02-0.302D-02 0.223D-01-0.216D+00-0.564D-01 Coeff: 0.125D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.37D-05 DE=-1.81D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.380529841516477 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.380529841516477 IErMin=14 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.351D-04-0.370D-04 0.197D-03-0.114D-02 0.352D-03 Coeff-Com: 0.372D-02-0.433D-03 0.943D-02-0.133D-01 0.126D-01-0.112D+00 Coeff-Com: -0.107D+00 0.121D+01 Coeff: -0.110D-04 0.351D-04-0.370D-04 0.197D-03-0.114D-02 0.352D-03 Coeff: 0.372D-02-0.433D-03 0.943D-02-0.133D-01 0.126D-01-0.112D+00 Coeff: -0.107D+00 0.121D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=4.35D-06 DE=-3.73D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.380529841460543 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.380529841460543 IErMin=15 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.503D-04 0.605D-04-0.828D-04 0.447D-03-0.116D-02 Coeff-Com: 0.776D-04 0.158D-02-0.129D-03 0.469D-02-0.102D-02 0.143D-01 Coeff-Com: -0.488D-01-0.284D+00 0.131D+01 Coeff: 0.172D-04-0.503D-04 0.605D-04-0.828D-04 0.447D-03-0.116D-02 Coeff: 0.776D-04 0.158D-02-0.129D-03 0.469D-02-0.102D-02 0.143D-01 Coeff: -0.488D-01-0.284D+00 0.131D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=1.11D-06 DE=-5.59D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.380529841451448 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.380529841451448 IErMin=16 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 7.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.641D-04 0.163D-03-0.213D-03-0.268D-04 0.331D-03 Coeff-Com: 0.546D-04-0.189D-03 0.546D-03-0.184D-02 0.335D-03-0.448D-02 Coeff-Com: 0.114D-01 0.779D-01-0.701D+00 0.162D+01 Coeff: 0.166D-04-0.641D-04 0.163D-03-0.213D-03-0.268D-04 0.331D-03 Coeff: 0.546D-04-0.189D-03 0.546D-03-0.184D-02 0.335D-03-0.448D-02 Coeff: 0.114D-01 0.779D-01-0.701D+00 0.162D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=7.45D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.380529841450425 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.380529841450425 IErMin=17 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-05 0.118D-04-0.306D-04 0.379D-04 0.334D-04-0.121D-03 Coeff-Com: 0.390D-04-0.677D-04-0.132D-04 0.952D-04-0.902D-03 0.153D-02 Coeff-Com: -0.432D-02-0.256D-01 0.236D+00-0.884D+00 0.168D+01 Coeff: -0.294D-05 0.118D-04-0.306D-04 0.379D-04 0.334D-04-0.121D-03 Coeff: 0.390D-04-0.677D-04-0.132D-04 0.952D-04-0.902D-03 0.153D-02 Coeff: -0.432D-02-0.256D-01 0.236D+00-0.884D+00 0.168D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.23D-07 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.380529841448833 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.83D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.380529841448833 IErMin=18 ErrMin= 4.83D-09 ErrMax= 4.83D-09 EMaxC= 1.00D-01 BMatC= 2.45D-15 BMatP= 2.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.69D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.70D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.70D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.145D-04 0.458D-04-0.404D-04 0.361D-04-0.732D-04 0.136D-04 Coeff-Com: -0.331D-04 0.538D-04 0.880D-04 0.629D-03 0.260D-02-0.261D-01 Coeff-Com: 0.135D+00-0.490D+00 0.138D+01 Coeff: -0.145D-04 0.458D-04-0.404D-04 0.361D-04-0.732D-04 0.136D-04 Coeff: -0.331D-04 0.538D-04 0.880D-04 0.629D-03 0.260D-02-0.261D-01 Coeff: 0.135D+00-0.490D+00 0.138D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=8.29D-08 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=5.47D-09 MaxDP=8.29D-08 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.380529841449 A.U. after 19 cycles Convg = 0.5470D-08 -V/T = 1.0026 KE=-1.445183455909D+02 PE=-1.161810095137D+03 EE= 6.235897012834D+02 Leave Link 502 at Tue Nov 17 15:18:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:18:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:18:41 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6914911928 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:18:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.744D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:18:42 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:18:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.906921964656 Leave Link 401 at Tue Nov 17 15:18:43 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:18:44 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000044 CU -0.000047 UV -0.000056 TOTAL -230.569708 ITN= 1 MaxIt= 64 E= -230.5695616376 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5696591366 DE=-9.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5696803657 DE=-2.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5696784342 DE= 1.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5696750504 DE= 3.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5696712999 DE= 3.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5696687438 DE= 2.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5696669906 DE= 1.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5696658618 DE= 1.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5696651443 DE= 7.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5696646937 DE= 4.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5696644119 DE= 2.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5696642360 DE= 1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5696641263 DE= 1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5696640578 DE= 6.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5696640150 DE= 4.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5696639882 DE= 2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5696639713 DE= 1.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5696639607 DE= 1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5696639540 DE= 6.70D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5711002225 ( 1) 0.6289140 ( 9)-0.5965278 ( 14)-0.1820257 ( 22) 0.1673021 ( 5) 0.1654403 ( 20)-0.1362233 ( 13)-0.1220328 ( 4)-0.1119974 ( 11)-0.1042800 ( 64) 0.1012257 ( 47) 0.0800424 ( 2) 0.0726909 ( 38)-0.0718808 ( 23) 0.0676074 ( 6)-0.0674935 ( 52) 0.0625115 ( 78)-0.0550774 ( 17)-0.0545796 ( 21) 0.0532581 ( 152) 0.0525809 ( 7) 0.0520700 ( 30)-0.0510959 ( 131)-0.0496140 ( 69)-0.0491988 ( 101)-0.0487364 ( 28)-0.0467620 ( 68) 0.0459815 ( 53)-0.0457310 ( 41)-0.0401664 ( 73) 0.0383982 ( 37)-0.0368776 ( 96)-0.0353171 ( 45) 0.0323919 ( 67) 0.0314289 ( 19)-0.0299522 ( 58)-0.0286856 ( 106) 0.0282868 ( 109)-0.0280526 ( 125) 0.0276360 ( 26) 0.0275326 ( 59)-0.0261155 ( 49) 0.0259082 ( 57)-0.0254145 ( 32) 0.0252518 ( 80)-0.0248812 ( 88) 0.0245343 ( 81)-0.0241374 ( 24)-0.0228015 ( 48)-0.0219381 ( 65)-0.0219042 ( ( 2) EIGENVALUE -230.5696639498 ( 9) 0.6429485 ( 1) 0.5819773 ( 22)-0.1784167 ( 14)-0.1703054 ( 5) 0.1556721 ( 20) 0.1473829 ( 13)-0.1161700 ( 64)-0.1086993 ( 4)-0.1051578 ( 11)-0.0976820 ( 38) 0.0771683 ( 2)-0.0758405 ( 47) 0.0743799 ( 23)-0.0732255 ( 6) 0.0721339 ( 78) 0.0594855 ( 52) 0.0592356 ( 152)-0.0567062 ( 21)-0.0566982 ( 7)-0.0557662 ( 131) 0.0535047 ( 17)-0.0521684 ( 68)-0.0497120 ( 53) 0.0494654 ( 30)-0.0482408 ( 69)-0.0457584 ( 101)-0.0450688 ( 28)-0.0434404 ( 96) 0.0380264 ( 41)-0.0379036 ( 73) 0.0353614 ( 37)-0.0347754 ( 45)-0.0346504 ( 19) 0.0315899 ( 106)-0.0306561 ( 109) 0.0301427 ( 26)-0.0293186 ( 67) 0.0293088 ( 58)-0.0267876 ( 81) 0.0259047 ( 125) 0.0258073 ( 59)-0.0249565 ( 49) 0.0240405 ( 32) 0.0239621 ( 57)-0.0239139 ( 48) 0.0235516 ( 128)-0.0233276 ( 88) 0.0230446 ( 43) 0.0230197 ( 80)-0.0230096 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192740D+01 2 0.602654D-02 0.137317D+01 3 0.487515D-04 0.234923D+00 0.178932D+01 4 0.471011D-01 -0.265875D-01 -0.319108D+00 0.146244D+00 5 -0.462252D-02 -0.101856D+01 -0.295900D-01 -0.149736D+00 0.680087D+00 6 0.172692D-03 -0.997538D-01 0.454718D-02 -0.234844D-02 -0.207576D-02 6 6 0.837731D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192901D+01 2 -0.602650D-02 0.143913D+01 3 -0.487877D-04 -0.234923D+00 0.178435D+01 4 -0.471011D-01 0.265875D-01 0.319108D+00 0.145759D+00 5 0.462255D-02 0.101856D+01 0.295899D-01 0.149736D+00 0.619718D+00 6 -0.172684D-03 0.997538D-01 -0.454716D-02 0.234839D-02 0.207574D-02 6 6 0.820381D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192820D+01 2 0.214752D-07 0.140615D+01 3 -0.180965D-07 0.233319D-07 0.178684D+01 4 -0.239768D-07 0.220973D-07 -0.730123D-07 0.146001D+00 5 0.190666D-07 0.154163D-06 -0.501131D-07 -0.224715D-08 0.649902D+00 6 0.369214D-08 -0.671132D-08 0.885684D-08 -0.238363D-07 -0.120288D-07 6 6 0.829056D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:24:03 2009, MaxMem= 104857600 cpu: 319.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:24:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:24:04 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0014363 Derivative Coupling 0.0011732205 0.0018809969 -0.0058222552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0125716292 -0.0024279232 0.0050416946 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0455776477 0.0127595749 0.0221714062 0.0020041643 -0.0096571109 -0.0098541467 0.0156204686 0.0330434294 -0.0457024953 -0.0062153674 -0.0066613636 0.0024322448 0.0017149414 0.0009230566 -0.0047440920 0.0391003221 -0.0065132720 0.0419862308 -0.0003077227 -0.0006950393 -0.0006335115 -0.0008668041 -0.0140731165 -0.0140505608 -0.0000401468 0.0001524828 0.0000886258 0.0059662010 -0.0087317152 0.0090868593 Unscaled Gradient Difference 0.0032955065 0.0104258922 -0.0125759263 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007654320 0.0072487235 -0.0063265092 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0393795497 -0.1279141087 -0.0338835778 0.0640304300 0.0648987051 0.0697572755 -0.1050323140 0.0277285066 -0.0147971773 -0.0959787217 0.0312987522 -0.0198722681 -0.0083096366 -0.0092555584 0.0130537607 0.0788182525 0.0895382593 0.0485044160 -0.0059730080 0.0019180539 -0.0009704315 0.0382183712 -0.0931947769 -0.0453083275 -0.0019062298 0.0006047566 -0.0004380094 -0.0073076319 -0.0032972053 0.0028567748 Gradient of iOther State -0.0006814292 -0.0040932725 0.0013899032 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0109056845 -0.0060501264 0.0075960235 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0595818210 0.0774013073 0.0385798868 -0.0309289999 -0.0420240671 -0.0448209088 0.0679683981 0.0145736987 -0.0328529521 0.0444612690 -0.0232667002 0.0115152383 0.0058060666 0.0055832865 -0.0110372288 -0.0074025406 -0.0511908768 0.0112709432 0.0026527600 -0.0016953267 0.0001606678 -0.0214193273 0.0367262526 0.0115022169 0.0009142003 -0.0001775557 0.0003661794 0.0091171085 -0.0057866196 0.0063300304 Gradient of iVec State. 0.0026140773 0.0063326197 -0.0111860230 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0101402525 0.0011985971 0.0012695143 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0202022713 -0.0505128014 0.0046963091 0.0331014301 0.0228746379 0.0249363668 -0.0370639159 0.0423022053 -0.0476501295 -0.0515174527 0.0080320520 -0.0083570297 -0.0025035699 -0.0036722719 0.0020165319 0.0714157119 0.0383473825 0.0597753593 -0.0033202480 0.0002227272 -0.0008097636 0.0167990439 -0.0564685243 -0.0338061107 -0.0009920295 0.0004272009 -0.0000718300 0.0018094766 -0.0090838249 0.0091868052 The angle between DerCp and UGrDif has cos= 0.045 and it is: 1.526 rad or : 87.43 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0844 But the length of DerCp is:0.1031 and GrDif is:0.2906 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1031) and UGrDif(L=0.2906) is 87.43 degs Angle of Force (L=0.1694) and UGrDif(L=0.2906) is 32.00 degs Angle of Force (L=0.1694) and DerCp (L=0.1031) is 55.45 degs Projected Gradient of iVec State. 0.0000084733 -0.0003153728 -0.0000706469 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004470532 -0.0001681650 -0.0000844453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005955580 -0.0001783073 0.0016544954 0.0005930747 0.0001108884 0.0000101307 -0.0002154498 0.0001863351 -0.0007155783 0.0000093878 -0.0011999172 -0.0009293497 -0.0000058179 -0.0000300180 -0.0001207914 -0.0005230545 0.0010065696 -0.0001146495 -0.0001825049 -0.0000930925 0.0002085053 -0.0008067280 0.0005681543 0.0002049996 -0.0000412421 0.0000037849 0.0000613719 0.0001212504 0.0001091406 -0.0001040419 Projected Ivec Gradient: RMS= 0.00028 MAX= 0.00165 Leave Link 1003 at Tue Nov 17 15:25:25 2009, MaxMem= 104857600 cpu: 81.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.071415712 RMS 0.015461531 Leave Link 716 at Tue Nov 17 15:25:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:25:26 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.416926988 ECS= 2.207547329 EG= 0.230315508 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.854789825 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1392116597 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 Leave Link 301 at Tue Nov 17 15:25:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214156615641826 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214156615641826 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 5.66D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.20D-04 MaxDP=3.07D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213930345320591 Delta-E= -0.000226270321 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213930345320591 IErMin= 2 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 5.66D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: -0.606D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.602D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.06D-04 MaxDP=2.45D-03 DE=-2.26D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213866948654029 Delta-E= -0.000063396667 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213866948654029 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.280D+00-0.874D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.280D+00-0.873D+00 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=6.40D-04 DE=-6.34D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213863038996465 Delta-E= -0.000003909658 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213863038996465 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 4.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+00 0.500D+00-0.104D+01 0.169D+01 Coeff: -0.155D+00 0.500D+00-0.104D+01 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=1.73D-04 DE=-3.91D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213862783011578 Delta-E= -0.000000255985 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213862783011578 IErMin= 5 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-01-0.167D+00 0.365D+00-0.805D+00 0.156D+01 Coeff: 0.517D-01-0.167D+00 0.365D+00-0.805D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=6.54D-05 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213862752869233 Delta-E= -0.000000030142 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213862752869233 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-02 0.197D-01-0.520D-01 0.205D+00-0.866D+00 0.170D+01 Coeff: -0.593D-02 0.197D-01-0.520D-01 0.205D+00-0.866D+00 0.170D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=3.51D-05 DE=-3.01D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213862745988863 Delta-E= -0.000000006880 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213862745988863 IErMin= 7 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.122D-02 0.812D-02-0.754D-01 0.476D+00-0.125D+01 Coeff-Com: 0.184D+01 Coeff: 0.317D-03-0.122D-02 0.812D-02-0.754D-01 0.476D+00-0.125D+01 Coeff: 0.184D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.18D-05 DE=-6.88D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213862743470259 Delta-E= -0.000000002519 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213862743470259 IErMin= 8 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-02-0.118D-01 0.179D-01 0.365D-01-0.498D+00 0.151D+01 Coeff-Com: -0.301D+01 0.295D+01 Coeff: 0.378D-02-0.118D-01 0.179D-01 0.365D-01-0.498D+00 0.151D+01 Coeff: -0.301D+01 0.295D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=2.99D-05 DE=-2.52D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213862741099646 Delta-E= -0.000000002371 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213862741099646 IErMin= 9 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.839D-03 0.264D-03-0.193D-01 0.159D+00-0.468D+00 Coeff-Com: 0.117D+01-0.217D+01 0.232D+01 Coeff: -0.296D-03 0.839D-03 0.264D-03-0.193D-01 0.159D+00-0.468D+00 Coeff: 0.117D+01-0.217D+01 0.232D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=2.81D-05 DE=-2.37D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213862739868688 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213862739868688 IErMin=10 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.107D-02-0.261D-02 0.108D-01-0.550D-01 0.144D+00 Coeff-Com: -0.233D+00 0.447D+00-0.106D+01 0.175D+01 Coeff: -0.331D-03 0.107D-02-0.261D-02 0.108D-01-0.550D-01 0.144D+00 Coeff: -0.233D+00 0.447D+00-0.106D+01 0.175D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.36D-05 DE=-1.23D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213862739647851 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213862739647851 IErMin=11 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 7.93D-13 BMatP= 5.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.681D-03 0.160D-02-0.492D-02 0.208D-01-0.532D-01 Coeff-Com: 0.948D-01-0.169D+00 0.293D+00-0.611D+00 0.143D+01 Coeff: 0.211D-03-0.681D-03 0.160D-02-0.492D-02 0.208D-01-0.532D-01 Coeff: 0.948D-01-0.169D+00 0.293D+00-0.611D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.66D-07 MaxDP=3.27D-06 DE=-2.21D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213862739634720 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213862739634720 IErMin=12 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 7.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-05 0.275D-04-0.137D-03 0.994D-03-0.695D-02 0.193D-01 Coeff-Com: -0.381D-01 0.613D-01-0.887D-01 0.160D+00-0.494D+00 0.139D+01 Coeff: -0.716D-05 0.275D-04-0.137D-03 0.994D-03-0.695D-02 0.193D-01 Coeff: -0.381D-01 0.613D-01-0.887D-01 0.160D+00-0.494D+00 0.139D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.41D-08 MaxDP=5.11D-07 DE=-1.31D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213862739634095 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.44D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213862739634095 IErMin=13 ErrMin= 6.44D-09 ErrMax= 6.44D-09 EMaxC= 1.00D-01 BMatC= 4.13D-15 BMatP= 6.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-05-0.691D-05 0.248D-04-0.177D-03 0.167D-02-0.512D-02 Coeff-Com: 0.122D-01-0.232D-01 0.356D-01-0.663D-01 0.195D+00-0.632D+00 Coeff-Com: 0.148D+01 Coeff: 0.215D-05-0.691D-05 0.248D-04-0.177D-03 0.167D-02-0.512D-02 Coeff: 0.122D-01-0.232D-01 0.356D-01-0.663D-01 0.195D+00-0.632D+00 Coeff: 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=8.97D-08 DE=-6.25D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213862739634038 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.12D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.213862739634038 IErMin=14 ErrMin= 2.12D-09 ErrMax= 2.12D-09 EMaxC= 1.00D-01 BMatC= 2.95D-16 BMatP= 4.13D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-05 0.105D-04-0.279D-04 0.117D-03-0.818D-03 0.231D-02 Coeff-Com: -0.529D-02 0.102D-01-0.157D-01 0.295D-01-0.902D-01 0.294D+00 Coeff-Com: -0.822D+00 0.160D+01 Coeff: -0.319D-05 0.105D-04-0.279D-04 0.117D-03-0.818D-03 0.231D-02 Coeff: -0.529D-02 0.102D-01-0.157D-01 0.295D-01-0.902D-01 0.294D+00 Coeff: -0.822D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=2.86D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.58D-09 MaxDP=2.86D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213862739634 A.U. after 15 cycles Convg = 0.3582D-08 -V/T = 1.0043 KE=-4.944723305598D+01 PE=-1.699568372509D+02 EE= 9.947872138681D+01 Leave Link 502 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213862739634 ONIOM: gridpoint 2 method: high system: model energy: -230.569663949773 ONIOM: gridpoint 3 method: low system: real energy: 0.380529841449 ONIOM: extrapolated energy = -230.402996847958 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1045) and UGrDif(L=0.2894) is 87.63 degs Angle of Force (L=0.1694) and UGrDif(L=0.2894) is 32.49 degs Angle of Force (L=0.1694) and DerCp (L=0.1045) is 55.15 degs Conical Intersection: SCoef= 0.00992536 EDif= -0.00143627 (' Scaled Projected Gradient of iVec State. ') 0.0000295092 -0.0001547231 -0.0001406231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003263689 -0.0000713596 -0.0001044839 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010887620 -0.0014421383 0.0012924797 0.0012145050 0.0007373817 0.0006836771 -0.0012293714 0.0004647067 -0.0008722081 -0.0009230324 -0.0008983546 -0.0011213357 -0.0000858964 -0.0001194963 0.0000044155 0.0002524381 0.0018728784 0.0003677438 -0.0002405091 -0.0000746946 0.0001989135 -0.0004251477 -0.0003985502 -0.0002920023 -0.0000597369 0.0000096926 0.0000571504 0.0000521110 0.0000746572 -0.0000737268 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029509 0.000154723 0.000140623 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000326369 0.000071360 0.000104484 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.001088762 0.001442138 -0.001292480 32 6 -0.001214505 -0.000737382 -0.000683677 33 6 0.001229371 -0.000464707 0.000872208 34 6 0.000923032 0.000898355 0.001121336 35 1 0.000085896 0.000119496 -0.000004416 36 6 -0.000252438 -0.001872878 -0.000367744 37 1 0.000240509 0.000074695 -0.000198913 38 6 0.000425148 0.000398550 0.000292002 39 1 0.000059737 -0.000009693 -0.000057150 40 1 -0.000052111 -0.000074657 0.000073727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872878 RMS 0.000379366 Leave Link 716 at Tue Nov 17 15:25:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001824802 RMS 0.000212956 Search for a local minimum. Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 Eigenvalues --- 0.00443 0.00524 0.00532 0.00545 0.00752 Eigenvalues --- 0.00798 0.01002 0.01029 0.01247 0.01431 Eigenvalues --- 0.01753 0.01886 0.02070 0.02165 0.02284 Eigenvalues --- 0.02493 0.02850 0.03344 0.03584 0.03636 Eigenvalues --- 0.03692 0.03962 0.04005 0.04118 0.04534 Eigenvalues --- 0.04734 0.04935 0.04957 0.04989 0.05013 Eigenvalues --- 0.05093 0.05256 0.05585 0.06002 0.06501 Eigenvalues --- 0.06842 0.07398 0.07574 0.07663 0.07705 Eigenvalues --- 0.08054 0.08243 0.08302 0.08317 0.08403 Eigenvalues --- 0.08455 0.08593 0.08691 0.08737 0.09052 Eigenvalues --- 0.11815 0.11869 0.12020 0.12244 0.12285 Eigenvalues --- 0.12366 0.12498 0.13344 0.13737 0.15670 Eigenvalues --- 0.15944 0.16029 0.16507 0.17507 0.20362 Eigenvalues --- 0.21820 0.21872 0.21891 0.21920 0.22149 Eigenvalues --- 0.23296 0.23723 0.24054 0.29328 0.29931 Eigenvalues --- 0.30067 0.30355 0.30412 0.30570 0.30620 Eigenvalues --- 0.30677 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33802 0.34704 0.35279 Eigenvalues --- 0.36480 0.36489 0.36519 0.36596 0.39683 Eigenvalues --- 0.43137 0.48538 0.60585 0.948591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 75.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435297 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12391 0.00000 0.00000 0.00000 0.00000 2.12390 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87201 0.00003 0.00000 0.00002 0.00002 2.87203 R4 2.80353 0.00000 0.00000 -0.00007 -0.00007 2.80346 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88482 -0.00001 0.00000 0.00013 0.00013 2.88495 R8 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.87974 -0.00002 0.00000 0.00005 0.00005 2.87979 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88249 -0.00002 0.00000 0.00012 0.00012 2.88261 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 R16 2.89044 -0.00003 0.00000 0.00011 0.00011 2.89055 R17 2.11933 0.00000 0.00000 0.00000 0.00000 2.11933 R18 2.11977 0.00000 0.00000 0.00000 0.00000 2.11977 R19 2.87467 -0.00004 0.00000 0.00002 0.00002 2.87469 R20 2.12548 0.00000 0.00000 0.00000 0.00000 2.12549 R21 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 R22 2.87731 -0.00002 0.00000 0.00006 0.00006 2.87737 R23 2.11950 0.00000 0.00000 0.00000 0.00000 2.11949 R24 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 R25 2.87695 -0.00003 0.00000 0.00002 0.00002 2.87697 R26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 R27 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 R28 2.87400 0.00002 0.00000 0.00008 0.00008 2.87408 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12428 0.00000 0.00000 0.00000 0.00000 2.12429 R31 2.81172 -0.00002 0.00000 -0.00004 -0.00003 2.81169 R32 2.77069 0.00011 0.00000 0.00104 0.00104 2.77173 R33 2.75280 -0.00182 0.00000 -0.00186 -0.00186 2.75094 R34 2.63890 -0.00158 0.00000 -0.00224 -0.00224 2.63666 R35 2.02933 -0.00001 0.00000 -0.00005 -0.00005 2.02928 R36 2.74622 0.00054 0.00000 0.00236 0.00236 2.74858 R37 2.03258 0.00003 0.00000 -0.00002 -0.00002 2.03255 R38 2.63604 -0.00057 0.00000 -0.00026 -0.00026 2.63577 R39 2.02921 0.00003 0.00000 0.00011 0.00011 2.02932 R40 2.77506 -0.00120 0.00000 -0.00223 -0.00223 2.77283 R41 2.03508 0.00005 0.00000 0.00021 0.00021 2.03529 A1 1.89554 0.00001 0.00000 0.00022 0.00022 1.89576 A2 1.88774 -0.00005 0.00000 -0.00029 -0.00029 1.88745 A3 1.93003 -0.00002 0.00000 0.00023 0.00023 1.93026 A4 1.97810 0.00003 0.00000 0.00090 0.00090 1.97900 A5 1.98113 -0.00001 0.00000 0.00042 0.00043 1.98155 A6 1.78806 0.00004 0.00000 -0.00158 -0.00158 1.78649 A7 1.88883 0.00005 0.00000 -0.00010 -0.00010 1.88873 A8 1.94090 0.00001 0.00000 0.00039 0.00040 1.94129 A9 1.88580 -0.00010 0.00000 -0.00065 -0.00065 1.88515 A10 1.88320 -0.00002 0.00000 0.00009 0.00009 1.88329 A11 1.91296 0.00002 0.00000 0.00007 0.00007 1.91303 A12 1.95123 0.00004 0.00000 0.00019 0.00019 1.95142 A13 1.87086 -0.00002 0.00000 -0.00023 -0.00023 1.87062 A14 1.92808 0.00006 0.00000 -0.00001 -0.00001 1.92807 A15 1.99759 -0.00006 0.00000 0.00036 0.00036 1.99795 A16 1.86971 -0.00001 0.00000 0.00006 0.00006 1.86977 A17 1.86830 0.00004 0.00000 -0.00030 -0.00030 1.86800 A18 1.92323 -0.00001 0.00000 0.00008 0.00008 1.92331 A19 1.91354 0.00000 0.00000 0.00012 0.00012 1.91366 A20 1.90442 -0.00003 0.00000 0.00000 0.00000 1.90442 A21 1.95411 0.00005 0.00000 -0.00009 -0.00009 1.95402 A22 1.86094 0.00001 0.00000 -0.00011 -0.00012 1.86082 A23 1.91016 -0.00005 0.00000 0.00005 0.00005 1.91021 A24 1.91833 0.00002 0.00000 0.00004 0.00004 1.91837 A25 1.88486 0.00009 0.00000 -0.00014 -0.00014 1.88473 A26 1.92361 0.00001 0.00000 -0.00007 -0.00007 1.92354 A27 2.00000 -0.00015 0.00000 0.00047 0.00047 2.00047 A28 1.85744 -0.00002 0.00000 -0.00008 -0.00008 1.85736 A29 1.87289 0.00003 0.00000 -0.00020 -0.00020 1.87269 A30 1.91861 0.00006 0.00000 -0.00003 -0.00003 1.91858 A31 1.89663 0.00004 0.00000 -0.00001 -0.00001 1.89662 A32 1.90902 0.00003 0.00000 0.00009 0.00009 1.90912 A33 1.98275 -0.00010 0.00000 -0.00002 -0.00002 1.98272 A34 1.85032 -0.00002 0.00000 -0.00013 -0.00013 1.85019 A35 1.90123 0.00007 0.00000 0.00007 0.00007 1.90130 A36 1.91906 -0.00001 0.00000 -0.00001 -0.00001 1.91905 A37 1.89064 -0.00002 0.00000 -0.00034 -0.00034 1.89030 A38 1.92889 0.00005 0.00000 0.00026 0.00026 1.92915 A39 1.96883 -0.00005 0.00000 0.00016 0.00017 1.96900 A40 1.86806 -0.00001 0.00000 -0.00001 -0.00001 1.86805 A41 1.89050 0.00001 0.00000 -0.00013 -0.00013 1.89038 A42 1.91362 0.00002 0.00000 0.00003 0.00003 1.91365 A43 1.95227 0.00001 0.00000 0.00048 0.00047 1.95275 A44 1.86322 0.00001 0.00000 -0.00026 -0.00025 1.86297 A45 1.95063 -0.00003 0.00000 -0.00054 -0.00054 1.95009 A46 1.86812 0.00000 0.00000 0.00005 0.00005 1.86818 A47 1.95227 0.00005 0.00000 0.00054 0.00055 1.95282 A48 1.87113 -0.00003 0.00000 -0.00033 -0.00033 1.87080 A49 1.87719 0.00004 0.00000 -0.00036 -0.00036 1.87683 A50 1.98273 0.00003 0.00000 0.00065 0.00066 1.98339 A51 1.90070 -0.00013 0.00000 -0.00065 -0.00065 1.90005 A52 1.87920 -0.00002 0.00000 0.00007 0.00007 1.87926 A53 1.85906 0.00003 0.00000 -0.00042 -0.00041 1.85865 A54 1.95897 0.00004 0.00000 0.00061 0.00061 1.95958 A55 1.94622 0.00002 0.00000 0.00005 0.00005 1.94627 A56 1.91529 0.00000 0.00000 0.00041 0.00041 1.91570 A57 1.80351 -0.00003 0.00000 -0.00121 -0.00120 1.80230 A58 1.89492 0.00000 0.00000 0.00025 0.00025 1.89517 A59 1.97971 0.00000 0.00000 0.00032 0.00032 1.98003 A60 1.92274 0.00002 0.00000 0.00014 0.00013 1.92287 A61 2.08267 -0.00010 0.00000 0.00028 0.00028 2.08295 A62 2.09356 -0.00041 0.00000 -0.00038 -0.00040 2.09316 A63 2.10237 0.00051 0.00000 0.00085 0.00084 2.10321 A64 2.01770 -0.00011 0.00000 0.00003 0.00003 2.01773 A65 2.10649 -0.00004 0.00000 -0.00082 -0.00082 2.10566 A66 2.15683 0.00015 0.00000 0.00102 0.00102 2.15784 A67 1.45323 -0.00077 0.00000 -0.00055 -0.00055 1.45268 A68 2.08776 0.00019 0.00000 0.00164 0.00163 2.08940 A69 2.08664 0.00042 0.00000 0.00290 0.00290 2.08954 A70 1.97112 -0.00002 0.00000 0.00066 0.00066 1.97177 A71 2.15549 -0.00003 0.00000 -0.00043 -0.00043 2.15506 A72 2.15494 0.00004 0.00000 -0.00016 -0.00016 2.15477 A73 2.10164 0.00030 0.00000 0.00136 0.00136 2.10300 A74 2.09398 -0.00009 0.00000 -0.00097 -0.00097 2.09301 A75 2.08351 -0.00022 0.00000 -0.00022 -0.00022 2.08329 A76 2.15607 0.00031 0.00000 0.00195 0.00195 2.15801 A77 2.10748 -0.00015 0.00000 -0.00119 -0.00119 2.10628 A78 2.01799 -0.00017 0.00000 -0.00071 -0.00071 2.01727 D1 2.84912 0.00001 0.00000 -0.00017 -0.00017 2.84895 D2 0.78359 -0.00001 0.00000 -0.00045 -0.00045 0.78314 D3 -1.36398 0.00000 0.00000 -0.00050 -0.00050 -1.36449 D4 0.74637 0.00001 0.00000 -0.00082 -0.00082 0.74555 D5 -1.31916 0.00000 0.00000 -0.00110 -0.00110 -1.32026 D6 2.81645 0.00001 0.00000 -0.00115 -0.00115 2.81530 D7 -1.39504 -0.00002 0.00000 -0.00079 -0.00079 -1.39583 D8 2.82261 -0.00004 0.00000 -0.00107 -0.00107 2.82154 D9 0.67504 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-0.00007 -0.00007 1.49462 D46 -0.57659 -0.00002 0.00000 -0.00002 -0.00002 -0.57661 D47 1.43599 0.00000 0.00000 -0.00013 -0.00013 1.43586 D48 -2.69585 -0.00007 0.00000 -0.00009 -0.00009 -2.69594 D49 1.43648 0.00000 0.00000 -0.00023 -0.00023 1.43624 D50 -2.83413 0.00002 0.00000 -0.00035 -0.00035 -2.83448 D51 -0.68278 -0.00004 0.00000 -0.00030 -0.00030 -0.68309 D52 -0.52219 0.00002 0.00000 -0.00019 -0.00019 -0.52238 D53 1.51919 0.00002 0.00000 -0.00026 -0.00026 1.51893 D54 -2.61477 0.00005 0.00000 0.00010 0.00009 -2.61468 D55 -2.63887 -0.00001 0.00000 -0.00022 -0.00022 -2.63909 D56 -0.59750 -0.00001 0.00000 -0.00028 -0.00028 -0.59778 D57 1.55173 0.00002 0.00000 0.00007 0.00007 1.55180 D58 1.62366 -0.00003 0.00000 -0.00009 -0.00009 1.62356 D59 -2.61815 -0.00002 0.00000 -0.00016 -0.00016 -2.61831 D60 -0.46892 0.00001 0.00000 0.00020 0.00019 -0.46873 D61 -1.26024 -0.00005 0.00000 -0.00202 -0.00202 -1.26226 D62 0.77778 -0.00005 0.00000 -0.00186 -0.00186 0.77593 D63 2.81855 -0.00010 0.00000 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D82 0.61564 0.00001 0.00000 -0.00306 -0.00306 0.61258 D83 2.71593 0.00001 0.00000 -0.00244 -0.00244 2.71349 D84 -1.51686 0.00002 0.00000 -0.00273 -0.00273 -1.51959 D85 -1.43688 -0.00001 0.00000 -0.00322 -0.00322 -1.44010 D86 0.66342 -0.00001 0.00000 -0.00260 -0.00260 0.66082 D87 2.71381 0.00000 0.00000 -0.00289 -0.00289 2.71092 D88 1.38026 0.00002 0.00000 0.00088 0.00088 1.38114 D89 -1.65910 0.00001 0.00000 -0.00753 -0.00753 -1.66663 D90 -0.72966 0.00002 0.00000 0.00143 0.00143 -0.72824 D91 2.51416 0.00000 0.00000 -0.00698 -0.00698 2.50718 D92 -2.85776 0.00001 0.00000 0.00077 0.00077 -2.85699 D93 0.38606 0.00000 0.00000 -0.00764 -0.00764 0.37843 D94 2.51485 -0.00031 0.00000 -0.00773 -0.00774 2.50711 D95 -0.55834 -0.00032 0.00000 -0.01141 -0.01141 -0.56975 D96 -0.72950 -0.00035 0.00000 0.00065 0.00065 -0.72885 D97 2.48050 -0.00036 0.00000 -0.00303 -0.00302 2.47747 D98 -1.99385 0.00002 0.00000 0.00678 0.00679 -1.98706 D99 0.10541 0.00009 0.00000 0.01016 0.01016 0.11558 D100 1.25114 0.00004 0.00000 -0.00169 -0.00169 1.24945 D101 -2.93278 0.00011 0.00000 0.00169 0.00169 -2.93109 D102 -0.12091 -0.00036 0.00000 -0.00107 -0.00107 -0.12199 D103 3.08034 -0.00016 0.00000 -0.00222 -0.00222 3.07812 D104 2.95008 -0.00036 0.00000 0.00264 0.00264 2.95271 D105 -0.13186 -0.00016 0.00000 0.00148 0.00149 -0.13037 D106 -1.25145 -0.00020 0.00000 0.00041 0.00041 -1.25104 D107 1.98741 -0.00007 0.00000 -0.00165 -0.00165 1.98576 D108 2.93138 -0.00006 0.00000 -0.00174 -0.00174 2.92964 D109 -0.11295 0.00008 0.00000 -0.00380 -0.00380 -0.11675 D110 -2.95955 0.00015 0.00000 -0.00020 -0.00020 -2.95975 D111 0.12055 0.00004 0.00000 0.00048 0.00048 0.12103 D112 0.12241 -0.00005 0.00000 0.00094 0.00094 0.12335 D113 -3.08068 -0.00017 0.00000 0.00162 0.00162 -3.07906 D114 -2.46879 0.00016 0.00000 0.00041 0.00041 -2.46838 D115 0.73245 0.00025 0.00000 -0.00036 -0.00037 0.73208 D116 0.57612 0.00003 0.00000 0.00242 0.00242 0.57853 D117 -2.50583 0.00012 0.00000 0.00164 0.00164 -2.50419 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.026453 0.001800 NO RMS Displacement 0.004356 0.001200 NO Predicted change in Energy=-1.198932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:25:31 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406271 1.591381 1.917260 2 1 0 -0.607341 0.527788 1.614703 3 1 0 -1.151542 1.887390 2.705922 4 6 0 -0.470693 2.458295 0.670608 5 1 0 -0.580123 3.527809 0.992321 6 1 0 -1.360136 2.195399 0.038246 7 6 0 0.839586 2.284597 -0.093368 8 1 0 1.145486 1.209912 0.013147 9 1 0 0.684231 2.476998 -1.187423 10 6 0 1.993180 3.131050 0.431093 11 1 0 1.978857 3.134490 1.555619 12 1 0 1.846445 4.194315 0.105150 13 6 0 3.344430 2.619425 -0.058036 14 1 0 3.470187 2.939537 -1.125416 15 1 0 3.356547 1.497463 -0.059877 16 6 0 4.547751 3.152491 0.721437 17 1 0 5.442475 3.151608 0.045244 18 1 0 4.368213 4.225302 0.995532 19 6 0 4.871299 2.344997 1.969387 20 1 0 3.914463 1.903103 2.362171 21 1 0 5.550325 1.487979 1.718429 22 6 0 5.497073 3.187903 3.072267 23 1 0 6.552782 3.477958 2.828737 24 1 0 4.900681 4.136833 3.131725 25 6 0 5.394509 2.506240 4.429693 26 1 0 5.761192 1.452774 4.307545 27 1 0 6.017296 2.993661 5.226365 28 6 0 3.928284 2.410286 4.822254 29 1 0 3.734413 1.517147 5.477766 30 1 0 3.622724 3.337184 5.380061 31 6 0 3.227412 2.345855 3.511371 32 6 0 3.186920 1.075329 2.779632 33 6 0 2.692976 3.560569 2.913026 34 6 0 2.003908 0.815852 2.086884 35 1 0 4.004093 0.381435 2.842052 36 6 0 1.414156 2.909898 3.151320 37 1 0 2.899088 4.513698 3.366827 38 6 0 1.004924 1.754443 2.344804 39 1 0 1.858829 -0.047527 1.465008 40 1 0 0.722848 3.328449 3.863290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123922 0.000000 3 H 1.124739 1.826316 0.000000 4 C 1.519813 2.153334 2.220809 0.000000 5 H 2.153019 3.064021 2.440066 1.122201 0.000000 6 H 2.192120 2.415128 2.693487 1.122544 1.814937 7 C 2.464819 2.845607 3.458090 1.526649 2.177124 8 H 2.485783 2.470359 3.603658 2.145401 3.051091 9 H 3.407722 3.649588 4.344633 2.187802 2.730216 10 C 3.215064 3.865309 4.075636 2.565275 2.663509 11 H 2.863705 3.672439 3.560598 2.690870 2.649601 12 H 3.890211 4.662965 4.590626 2.950023 2.668246 13 C 4.361929 4.773834 5.328142 3.887421 4.162994 14 H 5.109044 5.472752 6.094797 4.357502 4.608241 15 H 4.251669 4.410997 5.303259 4.013050 4.552669 16 C 5.330046 5.853371 6.166084 5.066484 5.148721 17 H 6.336133 6.778488 7.222085 5.986427 6.108205 18 H 5.530173 6.229857 6.233695 5.161675 4.997252 19 C 5.331360 5.783039 6.084940 5.498776 5.663188 20 H 4.354752 4.785072 5.077679 4.732781 4.971666 21 H 5.960811 6.232943 6.785993 6.188061 6.501579 22 C 6.223536 6.816493 6.784514 6.474143 6.432264 23 H 7.267626 7.838670 7.867757 7.417980 7.365680 24 H 6.009824 6.757578 6.470758 6.142169 5.914995 25 C 6.387358 6.918139 6.797437 6.966607 6.968167 26 H 6.615911 6.976045 7.109148 7.285243 7.450420 27 H 7.360623 7.937912 7.679109 7.945787 7.857377 28 C 5.281852 5.865499 5.527831 6.048923 6.020214 29 H 5.461499 5.895160 5.629632 6.455807 6.540428 30 H 5.592103 6.321715 5.660966 6.301385 6.078858 31 C 4.039068 4.648445 4.475955 4.664607 4.715925 32 C 3.731088 4.006654 4.414423 4.442827 4.837329 33 C 3.804547 4.666421 4.197944 4.031407 3.795175 34 C 2.537554 2.669186 3.389434 3.290456 3.902562 35 H 4.665888 4.774214 5.372802 5.390011 5.859710 36 C 2.564243 3.481679 2.797626 3.148100 3.003371 37 H 4.643983 5.590390 4.872565 4.780136 4.326102 38 C 1.483528 2.153399 2.190531 2.340040 2.736131 39 H 2.832178 2.536807 3.787625 3.512391 4.353728 40 H 2.842419 3.830045 2.632392 3.517802 3.159104 6 7 8 9 10 6 H 0.000000 7 C 2.205460 0.000000 8 H 2.692573 1.122438 0.000000 9 H 2.400208 1.121655 1.805446 0.000000 10 C 3.503498 1.523917 2.141036 2.181909 0.000000 11 H 3.785919 2.177020 2.603407 3.103648 1.124622 12 H 3.779194 2.167994 3.066997 2.443494 1.121741 13 C 4.724617 2.527370 2.612881 2.893520 1.525412 14 H 5.023930 2.900713 3.113224 2.824773 2.154286 15 H 4.769050 2.637384 2.230877 3.061393 2.183673 16 C 6.023777 3.894565 3.981293 4.361975 2.571107 17 H 6.869490 4.685884 4.715435 4.961397 3.470870 18 H 6.152307 4.171720 4.521463 4.625320 2.675212 19 C 6.525524 4.529163 4.358552 5.245418 3.356754 20 H 5.771261 3.953489 3.696710 4.833568 2.988017 21 H 7.146882 5.109626 4.731587 5.753348 4.124342 22 C 7.563839 5.703455 5.675119 6.466359 4.388200 23 H 8.487995 6.527130 6.504647 7.181320 5.163237 24 H 7.248214 5.506768 5.691563 6.260076 4.093724 25 C 8.062670 6.422969 6.264227 7.330728 5.286608 26 H 8.336169 6.654485 6.309166 7.551109 5.660513 27 H 9.054297 7.457279 7.354858 8.357344 6.261551 28 C 7.134444 5.806823 5.684398 6.829682 4.852466 29 H 7.483504 6.325072 6.054667 7.392542 5.577229 30 H 7.393751 6.229945 6.282178 7.246138 5.214421 31 C 5.755938 4.324304 4.226388 5.344496 3.409981 32 C 5.426368 3.902107 3.440786 4.895474 3.341652 33 C 5.153228 3.755205 4.040991 4.692853 2.614228 34 C 4.173350 2.875127 2.278718 3.901543 2.846384 35 H 6.318760 4.717289 4.106179 5.625792 4.173352 36 C 4.230654 3.353972 3.579143 4.420960 2.789948 37 H 5.881747 4.602542 5.023673 5.458473 3.369112 38 C 3.332890 2.500616 2.398519 3.619608 2.556166 39 H 4.174698 2.984325 2.048881 3.845556 3.345203 40 H 4.500398 4.093702 4.414796 5.122125 3.665063 11 12 13 14 15 11 H 0.000000 12 H 1.801284 0.000000 13 C 2.175767 2.179648 0.000000 14 H 3.074088 2.392759 1.121422 0.000000 15 H 2.680991 3.095263 1.122029 1.796626 0.000000 16 C 2.700999 2.960111 1.529614 2.148804 2.183697 17 H 3.778647 3.744630 2.166952 2.303332 2.664271 18 H 2.685626 2.674519 2.176460 2.637814 3.094908 19 C 3.026668 4.005633 2.552858 3.448825 2.670336 20 H 2.431750 3.823676 2.587558 3.665357 2.518358 21 H 3.936101 4.862680 3.049914 3.810702 2.824026 22 C 3.831569 4.810794 3.841333 4.668029 4.153283 23 H 4.760209 5.484588 4.400462 5.042580 4.741557 24 H 3.467832 4.300211 3.859925 4.647912 4.420062 25 C 4.507957 5.842947 4.935114 5.894913 5.032609 26 H 4.970646 6.364072 5.124462 6.080809 4.985848 27 H 5.459231 6.713003 5.933731 6.843670 6.104305 28 C 3.872421 5.455996 4.919539 5.988718 4.999533 29 H 4.591407 6.292588 5.657933 6.759810 5.550555 30 H 4.167702 5.631565 5.492315 6.519403 5.748769 31 C 2.450673 4.114148 3.581787 4.680939 3.672908 32 C 2.682866 4.321783 3.234410 4.336464 2.875723 33 C 1.591874 3.000403 3.183921 4.159177 3.678978 34 C 2.378855 3.919959 3.106534 4.120544 2.627320 35 H 3.651821 5.165668 3.722131 4.750762 3.175850 36 C 1.707510 3.334030 3.756367 4.745378 4.009942 37 H 2.455507 3.442180 3.939072 4.794203 4.587945 38 C 1.864374 3.417190 3.463397 4.418642 3.373227 39 H 3.185569 4.454503 3.411643 4.269581 2.637315 40 H 2.634488 4.016941 4.769927 5.708443 5.067556 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121733 1.791621 0.000000 19 C 1.521219 2.163143 2.176474 0.000000 20 H 2.157320 3.043309 2.732434 1.124759 0.000000 21 H 2.183976 2.361957 3.068047 1.121845 1.806316 22 C 2.535521 3.027733 2.581347 1.522639 2.158611 23 H 2.926908 3.014484 2.948137 2.202151 3.107825 24 H 2.627352 3.284901 2.203332 2.136018 2.560154 25 C 3.858212 4.431951 3.975163 2.520487 2.613228 26 H 4.149897 4.599437 4.538363 2.656117 2.719868 27 H 4.741220 5.215302 4.704930 3.513116 3.716831 28 C 4.213230 5.065783 4.258125 3.005394 2.511859 29 H 5.094952 5.924629 5.275057 3.779758 3.144569 30 H 4.753163 5.639698 4.535262 3.765113 3.354006 31 C 3.190248 4.191631 3.341136 2.253903 1.410223 32 C 3.225311 4.107960 3.807991 2.259577 1.178475 33 C 2.899962 3.993891 2.631554 2.667051 2.131353 34 C 3.714224 4.631176 4.290144 3.251772 2.215428 35 H 3.531476 4.191053 4.279898 2.317146 1.598059 36 C 3.972731 5.092492 3.886407 3.697014 2.808545 37 H 3.401332 4.399661 2.804379 3.247418 2.975823 38 C 4.140227 5.189595 4.386045 3.929191 2.913386 39 H 4.245387 5.009262 4.977397 3.879889 2.972455 40 H 4.952987 6.073189 4.724094 4.665158 3.804127 21 22 23 24 25 21 H 0.000000 22 C 2.173812 0.000000 23 H 2.489522 1.121588 0.000000 24 H 3.071787 1.122358 1.804261 0.000000 25 C 2.900360 1.522429 2.202020 2.141826 0.000000 26 H 2.597927 2.146240 2.629612 3.054048 1.122127 27 H 3.845875 2.224522 2.503979 2.634613 1.122554 28 C 3.621519 2.475529 3.464394 2.604690 1.520897 29 H 4.175046 3.418307 4.336513 3.704976 2.198336 30 H 4.532411 2.976807 3.887713 2.706958 2.175520 31 C 3.057207 2.460329 3.578510 2.480234 2.359099 32 C 2.623379 3.144108 4.135706 3.526153 3.105424 33 C 3.726545 2.833231 3.861611 2.292133 3.272640 34 C 3.628304 4.335875 5.322538 4.529007 4.454475 35 H 2.208574 3.187201 4.010542 3.871795 2.994772 36 C 4.602491 4.093134 5.179984 3.696161 4.200046 37 H 4.347557 2.931557 3.835594 2.050286 3.374418 38 C 4.596087 4.771102 5.829530 4.633784 4.917359 39 H 4.006138 5.127193 6.026773 5.435042 5.273719 40 H 5.593952 4.841353 5.922904 4.317750 4.777160 26 27 28 29 30 26 H 0.000000 27 H 1.812223 0.000000 28 C 2.131034 2.206264 0.000000 29 H 2.341238 2.730358 1.124712 0.000000 30 H 3.045380 2.423965 1.124125 1.826077 0.000000 31 C 2.802058 3.338310 1.487881 2.193289 2.151978 32 C 3.017260 4.204465 2.550301 2.788347 3.473923 33 C 3.975102 4.089502 2.548390 3.440647 2.645863 34 C 4.410690 5.541343 3.705090 3.870988 4.452269 35 H 2.526427 4.069602 2.836051 2.882631 3.914509 36 C 4.728296 5.049923 3.059816 3.568711 3.166644 37 H 4.294863 3.935939 2.757146 3.759408 2.441504 38 C 5.154167 5.912946 3.887663 4.161955 4.309377 39 H 5.055626 6.378830 4.646998 4.697685 5.467653 40 H 5.394482 5.477339 3.469505 3.867412 3.272607 31 32 33 34 35 31 C 0.000000 32 C 1.466737 0.000000 33 C 1.455736 2.537359 0.000000 34 C 2.422196 1.395259 2.948015 0.000000 35 H 2.215889 1.073851 3.439615 2.181682 0.000000 36 C 1.932790 2.578078 1.454488 2.421953 3.632704 37 H 2.197324 3.500004 1.075580 4.014183 4.309526 38 C 2.578779 2.326237 2.536629 1.394791 3.335778 39 H 3.433496 2.180107 3.976294 1.073872 2.585036 40 H 2.713334 3.510345 2.199610 3.333148 4.527073 36 37 38 39 40 36 C 0.000000 37 H 2.196278 0.000000 38 C 1.467316 3.499411 0.000000 39 H 3.433328 5.050131 2.179516 0.000000 40 H 1.077031 2.527313 2.205191 4.294116 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0287987 0.4761138 0.3870030 Leave Link 202 at Tue Nov 17 15:25:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:25:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 588.421232636 ECS= 6.764229196 EG= 0.770269072 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 595.955730903 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.3955824115 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 Leave Link 301 at Tue Nov 17 15:25:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:25:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:25:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:25:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.386858335095553 DIIS: error= 5.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.386858335095553 IErMin= 1 ErrMin= 5.30D-04 ErrMax= 5.30D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.04D-04 MaxDP=9.57D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.386778068922126 Delta-E= -0.000080266173 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.386778068922126 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.470D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.469D+00 0.147D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.49D-05 MaxDP=7.56D-04 DE=-8.03D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.386757908009031 Delta-E= -0.000020160913 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.386757908009031 IErMin= 3 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00-0.782D+00 0.158D+01 Coeff: 0.202D+00-0.782D+00 0.158D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=7.01D-04 DE=-2.02D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.386754293296917 Delta-E= -0.000003614712 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.386754293296917 IErMin= 4 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 2.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-02 0.185D-01-0.301D+00 0.128D+01 Coeff: 0.437D-02 0.185D-01-0.301D+00 0.128D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=3.99D-04 DE=-3.61D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.386752958247826 Delta-E= -0.000001335049 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.386752958247826 IErMin= 5 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 7.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.797D-01-0.466D-01-0.119D+01 0.218D+01 Coeff: -0.232D-01 0.797D-01-0.466D-01-0.119D+01 0.218D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=6.09D-04 DE=-1.34D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.386751526003877 Delta-E= -0.000001432244 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.386751526003877 IErMin= 6 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01-0.111D+00 0.283D+00-0.574D+00 0.516D-01 0.132D+01 Coeff: 0.276D-01-0.111D+00 0.283D+00-0.574D+00 0.516D-01 0.132D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=3.50D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.386750897302136 Delta-E= -0.000000628702 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.386750897302136 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-01-0.796D-01 0.165D+00-0.413D-01-0.483D+00-0.285D+00 Coeff-Com: 0.170D+01 Coeff: 0.209D-01-0.796D-01 0.165D+00-0.413D-01-0.483D+00-0.285D+00 Coeff: 0.170D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=4.72D-04 DE=-6.29D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.386750435464251 Delta-E= -0.000000461838 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.386750435464251 IErMin= 8 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.488D-01 0.102D+00-0.116D+00 0.756D-01-0.513D+00 Coeff-Com: 0.632D+00 0.856D+00 Coeff: 0.127D-01-0.488D-01 0.102D+00-0.116D+00 0.756D-01-0.513D+00 Coeff: 0.632D+00 0.856D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=1.06D-04 DE=-4.62D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.386750359261100 Delta-E= -0.000000076203 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.386750359261100 IErMin= 9 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.729D-02 0.145D-01 0.622D-02-0.333D-01 0.102D+00 Coeff-Com: -0.395D+00-0.127D+00 0.144D+01 Coeff: 0.203D-02-0.729D-02 0.145D-01 0.622D-02-0.333D-01 0.102D+00 Coeff: -0.395D+00-0.127D+00 0.144D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.70D-04 DE=-7.62D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.386750319097132 Delta-E= -0.000000040164 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.386750319097132 IErMin=10 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.546D-02 0.968D-02-0.607D-02 0.194D-01 0.140D-03 Coeff-Com: -0.132D+00-0.190D+00 0.629D+00 0.674D+00 Coeff: 0.155D-02-0.546D-02 0.968D-02-0.607D-02 0.194D-01 0.140D-03 Coeff: -0.132D+00-0.190D+00 0.629D+00 0.674D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.37D-05 DE=-4.02D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.386750315546465 Delta-E= -0.000000003551 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.386750315546465 IErMin=11 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 9.90D-11 BMatP= 7.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.203D-02 0.410D-02-0.114D-01 0.190D-01-0.186D-01 Coeff-Com: 0.800D-01 0.668D-01-0.467D+00-0.165D+00 0.149D+01 Coeff: 0.548D-03-0.203D-02 0.410D-02-0.114D-01 0.190D-01-0.186D-01 Coeff: 0.800D-01 0.668D-01-0.467D+00-0.165D+00 0.149D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.58D-05 DE=-3.55D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.386750314051028 Delta-E= -0.000000001495 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.386750314051028 IErMin=12 ErrMin= 4.83D-07 ErrMax= 4.83D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 9.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.126D-02 0.233D-02-0.151D-02-0.431D-03 0.116D-02 Coeff-Com: -0.189D-01-0.308D-01 0.154D+00 0.661D-01-0.852D+00 0.168D+01 Coeff: 0.358D-03-0.126D-02 0.233D-02-0.151D-02-0.431D-03 0.116D-02 Coeff: -0.189D-01-0.308D-01 0.154D+00 0.661D-01-0.852D+00 0.168D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=6.27D-06 DE=-1.50D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.386750313673929 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.386750313673929 IErMin=13 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-04 0.145D-03-0.198D-03-0.206D-03-0.649D-04 0.608D-03 Coeff-Com: -0.185D-02 0.164D-04 0.899D-02-0.347D-03 0.312D-01-0.574D+00 Coeff-Com: 0.154D+01 Coeff: -0.407D-04 0.145D-03-0.198D-03-0.206D-03-0.649D-04 0.608D-03 Coeff: -0.185D-02 0.164D-04 0.899D-02-0.347D-03 0.312D-01-0.574D+00 Coeff: 0.154D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.48D-06 DE=-3.77D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.386750313583775 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.386750313583775 IErMin=14 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 5.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.168D-03 0.222D-03 0.352D-03-0.965D-03 0.198D-03 Coeff-Com: 0.863D-03-0.117D-02 0.540D-03-0.366D-02 0.224D-01 0.338D-01 Coeff-Com: -0.499D+00 0.145D+01 Coeff: 0.491D-04-0.168D-03 0.222D-03 0.352D-03-0.965D-03 0.198D-03 Coeff: 0.863D-03-0.117D-02 0.540D-03-0.366D-02 0.224D-01 0.338D-01 Coeff: -0.499D+00 0.145D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.65D-06 DE=-9.02D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.386750313569110 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.386750313569110 IErMin=15 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-05 0.658D-05 0.437D-04-0.789D-04 0.683D-04-0.281D-03 Coeff-Com: 0.307D-03 0.263D-03-0.748D-03-0.899D-03 0.350D-02 0.201D-01 Coeff-Com: -0.578D-01-0.380D+00 0.142D+01 Coeff: -0.288D-05 0.658D-05 0.437D-04-0.789D-04 0.683D-04-0.281D-03 Coeff: 0.307D-03 0.263D-03-0.748D-03-0.899D-03 0.350D-02 0.201D-01 Coeff: -0.578D-01-0.380D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.01D-06 DE=-1.47D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.386750313565813 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.386750313565813 IErMin=16 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 3.93D-14 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-05 0.172D-04-0.488D-04 0.183D-04 0.757D-04 0.238D-04 Coeff-Com: -0.120D-03 0.715D-04-0.166D-03-0.411D-03 0.166D-02-0.958D-03 Coeff-Com: 0.156D-01-0.188D-01-0.370D+00 0.137D+01 Coeff: -0.310D-05 0.172D-04-0.488D-04 0.183D-04 0.757D-04 0.238D-04 Coeff: -0.120D-03 0.715D-04-0.166D-03-0.411D-03 0.166D-02-0.958D-03 Coeff: 0.156D-01-0.188D-01-0.370D+00 0.137D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=4.56D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.386750313565358 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.386750313565358 IErMin=17 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 5.51D-15 BMatP= 3.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.13D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.14D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.543D-06-0.137D-04 0.349D-04-0.287D-04 0.415D-04 0.159D-04 Coeff-Com: -0.211D-03-0.119D-04-0.307D-03 0.127D-02-0.846D-03 0.661D-02 Coeff-Com: 0.177D-01-0.403D+00 0.138D+01 Coeff: -0.543D-06-0.137D-04 0.349D-04-0.287D-04 0.415D-04 0.159D-04 Coeff: -0.211D-03-0.119D-04-0.307D-03 0.127D-02-0.846D-03 0.661D-02 Coeff: 0.177D-01-0.403D+00 0.138D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=1.67D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.94D-09 MaxDP=1.67D-07 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.386750313565 A.U. after 18 cycles Convg = 0.5938D-08 -V/T = 1.0027 KE=-1.445330582432D+02 PE=-1.162327139792D+03 EE= 6.238513659375D+02 Leave Link 502 at Tue Nov 17 15:25:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:25:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:25:33 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7238575302 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:25:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.737D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:25:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:25:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.906931752870 Leave Link 401 at Tue Nov 17 15:25:35 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:25:36 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000008 CU -0.000008 UV -0.000009 TOTAL -230.569849 ITN= 1 MaxIt= 64 E= -230.5698232788 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5698382444 DE=-1.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5698373000 DE= 9.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5698342987 DE= 3.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5698322051 DE= 2.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5698307181 DE= 1.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5698298023 DE= 9.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5698292207 DE= 5.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5698288724 DE= 3.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5698286597 DE= 2.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5698285336 DE= 1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5698284580 DE= 7.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5698284134 DE= 4.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5698283869 DE= 2.65D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5698283712 DE= 1.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5698283619 DE= 9.28D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5705624417 ( 9) 0.7588859 ( 1)-0.4300358 ( 22)-0.2123030 ( 20) 0.1735921 ( 64)-0.1285942 ( 14) 0.1247349 ( 5)-0.1134692 ( 2)-0.0909290 ( 38) 0.0908830 ( 23)-0.0864040 ( 6) 0.0856411 ( 13) 0.0835408 ( 4) 0.0766941 ( 11) 0.0712333 ( 78) 0.0701636 ( 21)-0.0672671 ( 152)-0.0669655 ( 7)-0.0660175 ( 131) 0.0630382 ( 68)-0.0584866 ( 53) 0.0582320 ( 47)-0.0546861 ( 96) 0.0447119 ( 52)-0.0426582 ( 45)-0.0407994 ( 19) 0.0376126 ( 17) 0.0373658 ( 106)-0.0360766 ( 109) 0.0355349 ( 30) 0.0348700 ( 26)-0.0348370 ( 69) 0.0337000 ( 101) 0.0333172 ( 28) 0.0319843 ( 81) 0.0305240 ( 48) 0.0280119 ( 128)-0.0275201 ( 41) 0.0274450 ( 43) 0.0269060 ( 73)-0.0261955 ( 77)-0.0259925 ( 37) 0.0253320 ( 108) 0.0252662 ( 154)-0.0225356 ( 166)-0.0221660 ( 67)-0.0214993 ( 105) 0.0212777 ( 56) 0.0212088 ( 46)-0.0200278 ( 58) 0.0196361 ( ( 2) EIGENVALUE -230.5698283564 ( 1) 0.7410157 ( 9) 0.4398367 ( 14)-0.2160604 ( 5) 0.1974435 ( 13)-0.1463508 ( 4)-0.1331321 ( 11)-0.1235391 ( 22)-0.1221506 ( 20) 0.1008342 ( 47) 0.0943584 ( 52) 0.0745480 ( 64)-0.0743521 ( 17)-0.0654774 ( 30)-0.0610120 ( 69)-0.0581961 ( 101)-0.0573963 ( 28)-0.0552192 ( 38) 0.0525826 ( 2)-0.0517183 ( 23)-0.0501828 ( 6) 0.0493093 ( 41)-0.0479417 ( 73) 0.0450428 ( 37)-0.0440338 ( 78) 0.0406684 ( 152)-0.0388201 ( 21)-0.0386363 ( 7)-0.0381659 ( 67) 0.0371796 ( 131) 0.0365414 ( 58)-0.0339867 ( 68)-0.0339423 ( 53) 0.0338011 ( 125) 0.0326964 ( 59)-0.0313617 ( 49) 0.0306845 ( 57)-0.0302900 ( 32) 0.0302577 ( 80)-0.0293702 ( 88) 0.0292062 ( 24)-0.0268414 ( 65)-0.0261692 ( 96) 0.0259054 ( 29)-0.0255189 ( 91)-0.0236321 ( 45)-0.0234885 ( 55)-0.0228328 ( 19) 0.0216212 ( 3)-0.0212149 ( 12)-0.0211724 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193315D+01 2 0.491717D-02 0.162030D+01 3 -0.112318D-02 0.204510D+00 0.176341D+01 4 0.407852D-01 0.179278D+00 -0.275645D+00 0.149299D+00 5 0.336603D-01 -0.885911D+00 0.209784D+00 -0.129965D+00 0.456430D+00 6 -0.289845D-03 -0.866851D-01 -0.343615D-01 -0.200276D-02 0.168590D-01 6 6 0.774168D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192352D+01 2 -0.491731D-02 0.119201D+01 3 0.112309D-02 -0.204510D+00 0.180993D+01 4 -0.407853D-01 -0.179278D+00 0.275645D+00 0.142398D+00 5 -0.336602D-01 0.885911D+00 -0.209784D+00 0.129965D+00 0.844079D+00 6 0.289781D-03 0.866850D-01 0.343615D-01 0.200288D-02 -0.168590D-01 6 6 0.880611D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192833D+01 2 -0.736800D-07 0.140616D+01 3 -0.404839D-07 0.412485D-07 0.178667D+01 4 -0.398217D-07 0.709362D-08 0.747493D-07 0.145848D+00 5 0.514923D-07 -0.616095D-07 -0.481959D-07 0.711091D-07 0.650255D+00 6 -0.319278D-07 -0.447240D-07 -0.703991D-08 0.622818D-07 -0.916802D-08 6 6 0.827389D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:30:44 2009, MaxMem= 104857600 cpu: 308.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:30:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:30:45 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0007341 Derivative Coupling -0.0000549949 0.0013388850 0.0013372422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106540120 0.0040935675 -0.0059078802 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0488848404 -0.0458254815 -0.0281221806 0.0161139994 0.0259430159 0.0275611221 -0.0420197846 -0.0199010987 0.0337965045 -0.0215985469 0.0142295205 -0.0075143032 -0.0037036017 -0.0033785359 0.0076142867 -0.0107230228 0.0302534010 -0.0210842658 -0.0013984091 0.0011031176 0.0002781019 0.0113886756 -0.0142444317 -0.0010493137 -0.0004989603 0.0000399630 -0.0001892532 -0.0070442072 0.0063480772 -0.0067200608 Unscaled Gradient Difference 0.0039872699 0.0108097613 -0.0169611277 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0135053795 0.0031788893 0.0003957122 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0176270293 -0.0917021735 -0.0036671327 0.0554586663 0.0429636261 0.0468539022 -0.0699600695 0.0597815189 -0.0626707490 -0.0867876783 0.0183255295 -0.0135372975 -0.0049689593 -0.0067198837 0.0055714276 0.1087430256 0.0673534208 0.0871494188 -0.0052471491 0.0008411707 -0.0016306800 0.0308544935 -0.0929304616 -0.0537464713 -0.0016256648 0.0006688360 -0.0002638571 0.0006784743 -0.0125702336 0.0125068545 Gradient of iOther State -0.0010809331 -0.0040777839 0.0036507419 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0040590138 -0.0040322440 0.0043083117 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0307957374 0.0597893120 0.0229575621 -0.0275144950 -0.0316081211 -0.0338486631 0.0510716398 -0.0012982466 -0.0082239128 0.0405493867 -0.0162176022 0.0090916652 0.0041563704 0.0044133701 -0.0072939815 -0.0231614138 -0.0412455026 -0.0086920486 0.0024878745 -0.0010685236 0.0003488627 -0.0175720177 0.0367372730 0.0159581961 0.0008071904 -0.0001978874 0.0002352638 0.0051111490 -0.0011940438 0.0015080025 Gradient of iVec State. 0.0029063369 0.0067319774 -0.0133103858 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0175643932 -0.0008533548 0.0047040239 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0484227667 -0.0319128616 0.0192904294 0.0279441713 0.0113555050 0.0130052390 -0.0188884297 0.0584832724 -0.0708946619 -0.0462382916 0.0021079273 -0.0044456323 -0.0008125888 -0.0023065136 -0.0017225538 0.0855816118 0.0261079181 0.0784573702 -0.0027592746 -0.0002273529 -0.0012818173 0.0132824758 -0.0561931886 -0.0377882753 -0.0008184744 0.0004709486 -0.0000285933 0.0057896233 -0.0137642774 0.0140148571 The angle between DerCp and UGrDif has cos= 0.293 and it is: 1.273 rad or : 72.93 degrees. The length**2 of DerCp is:0.0132 and GrDif is:0.0738 But the length of DerCp is:0.1149 and GrDif is:0.2716 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1149) and UGrDif(L=0.2716) is 72.93 degs Angle of Force (L=0.1890) and UGrDif(L=0.2716) is 25.78 degs Angle of Force (L=0.1890) and DerCp (L=0.1149) is 98.71 degs Projected Gradient of iVec State. -0.0000024484 -0.0000408955 -0.0001116417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001181276 -0.0000775338 0.0000001999 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008215688 -0.0002390763 0.0008918097 0.0001118880 -0.0001380095 -0.0000757853 -0.0000048363 0.0006018853 -0.0005412616 0.0000232775 -0.0004278066 -0.0003304649 -0.0000092868 -0.0000007887 -0.0000338712 -0.0006475232 0.0002975086 0.0000079318 -0.0000315622 -0.0000071667 0.0000989956 -0.0003891151 -0.0000126809 0.0000813203 -0.0000225285 0.0000198145 0.0000196073 0.0000324384 0.0000247495 -0.0000068398 Projected Ivec Gradient: RMS= 0.00016 MAX= 0.00089 Leave Link 1003 at Tue Nov 17 15:32:08 2009, MaxMem= 104857600 cpu: 82.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.085581612 RMS 0.017249122 Leave Link 716 at Tue Nov 17 15:32:08 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:32:09 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.426696592 ECS= 2.208799740 EG= 0.230282724 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.865779056 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1502008907 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 Leave Link 301 at Tue Nov 17 15:32:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214071112385113 DIIS: error= 3.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214071112385113 IErMin= 1 ErrMin= 3.74D-04 ErrMax= 3.74D-04 EMaxC= 1.00D-01 BMatC= 9.72D-06 BMatP= 9.72D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.20D-04 MaxDP=1.09D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214031179666705 Delta-E= -0.000039932718 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214031179666705 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 9.72D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.611D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=9.12D-04 DE=-3.99D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214019326289559 Delta-E= -0.000011853377 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214019326289559 IErMin= 3 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00-0.871D+00 0.159D+01 Coeff: 0.279D+00-0.871D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=3.50D-04 DE=-1.19D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214018098935682 Delta-E= -0.000001227354 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214018098935682 IErMin= 4 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D+00 0.879D+00-0.175D+01 0.215D+01 Coeff: -0.276D+00 0.879D+00-0.175D+01 0.215D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=3.44D-04 DE=-1.23D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214017511747045 Delta-E= -0.000000587189 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214017511747045 IErMin= 5 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D+00-0.125D+01 0.254D+01-0.398D+01 0.330D+01 Coeff: 0.391D+00-0.125D+01 0.254D+01-0.398D+01 0.330D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.63D-05 MaxDP=5.25D-04 DE=-5.87D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214016915409701 Delta-E= -0.000000596337 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214016915409701 IErMin= 6 ErrMin= 9.33D-06 ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.160D+00-0.310D+00 0.692D+00-0.150D+01 0.200D+01 Coeff: -0.517D-01 0.160D+00-0.310D+00 0.692D+00-0.150D+01 0.200D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=4.14D-04 DE=-5.96D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214016692860895 Delta-E= -0.000000222549 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214016692860895 IErMin= 7 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 8.89D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-01-0.997D-01 0.205D+00-0.284D+00 0.441D+00-0.926D+00 Coeff-Com: 0.163D+01 Coeff: 0.303D-01-0.997D-01 0.205D+00-0.284D+00 0.441D+00-0.926D+00 Coeff: 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=1.37D-04 DE=-2.23D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214016667316315 Delta-E= -0.000000025545 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214016667316315 IErMin= 8 ErrMin= 9.97D-07 ErrMax= 9.97D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 8.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.607D-01-0.120D+00 0.167D+00-0.180D+00 0.197D+00 Coeff-Com: -0.455D+00 0.135D+01 Coeff: -0.189D-01 0.607D-01-0.120D+00 0.167D+00-0.180D+00 0.197D+00 Coeff: -0.455D+00 0.135D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=3.56D-05 DE=-2.55D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214016665151391 Delta-E= -0.000000002165 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214016665151391 IErMin= 9 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-02-0.252D-01 0.487D-01-0.682D-01 0.701D-01-0.563D-01 Coeff-Com: 0.862D-01-0.546D+00 0.148D+01 Coeff: 0.797D-02-0.252D-01 0.487D-01-0.682D-01 0.701D-01-0.563D-01 Coeff: 0.862D-01-0.546D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.00D-05 DE=-2.16D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214016664910403 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214016664910403 IErMin=10 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.109D-01-0.214D-01 0.292D-01-0.249D-01 0.151D-01 Coeff-Com: -0.260D-01 0.185D+00-0.761D+00 0.160D+01 Coeff: -0.340D-02 0.109D-01-0.214D-01 0.292D-01-0.249D-01 0.151D-01 Coeff: -0.260D-01 0.185D+00-0.761D+00 0.160D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=2.99D-06 DE=-2.41D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214016664882138 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214016664882138 IErMin=11 ErrMin= 5.56D-08 ErrMax= 5.56D-08 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.484D-02 0.952D-02-0.130D-01 0.113D-01-0.688D-02 Coeff-Com: 0.918D-02-0.778D-01 0.348D+00-0.917D+00 0.164D+01 Coeff: 0.152D-02-0.484D-02 0.952D-02-0.130D-01 0.113D-01-0.688D-02 Coeff: 0.918D-02-0.778D-01 0.348D+00-0.917D+00 0.164D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=8.35D-07 DE=-2.83D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214016664879779 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214016664879779 IErMin=12 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 1.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-03 0.217D-02-0.427D-02 0.580D-02-0.491D-02 0.265D-02 Coeff-Com: -0.362D-02 0.353D-01-0.160D+00 0.435D+00-0.954D+00 0.165D+01 Coeff: -0.678D-03 0.217D-02-0.427D-02 0.580D-02-0.491D-02 0.265D-02 Coeff: -0.362D-02 0.353D-01-0.160D+00 0.435D+00-0.954D+00 0.165D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.27D-07 DE=-2.36D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214016664879708 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.66D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.214016664879708 IErMin=13 ErrMin= 2.66D-09 ErrMax= 2.66D-09 EMaxC= 1.00D-01 BMatC= 8.31D-16 BMatP= 1.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.509D-03 0.101D-02-0.138D-02 0.115D-02-0.466D-03 Coeff-Com: 0.542D-03-0.794D-02 0.388D-01-0.108D+00 0.266D+00-0.663D+00 Coeff-Com: 0.147D+01 Coeff: 0.159D-03-0.509D-03 0.101D-02-0.138D-02 0.115D-02-0.466D-03 Coeff: 0.542D-03-0.794D-02 0.388D-01-0.108D+00 0.266D+00-0.663D+00 Coeff: 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=2.78D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.74D-09 MaxDP=2.78D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214016664880 A.U. after 14 cycles Convg = 0.5740D-08 -V/T = 1.0043 KE=-4.944885201322D+01 PE=-1.699751340838D+02 EE= 9.948780187125D+01 Leave Link 502 at Tue Nov 17 15:32:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:32:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.214016664880 ONIOM: gridpoint 2 method: high system: model energy: -230.569828356445 ONIOM: gridpoint 3 method: low system: real energy: 0.386750313565 ONIOM: extrapolated energy = -230.397094707759 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1157) and UGrDif(L=0.2712) is 73.79 degs Angle of Force (L=0.1900) and UGrDif(L=0.2712) is 25.95 degs Angle of Force (L=0.1900) and DerCp (L=0.1157) is 99.73 degs Conical Intersection: SCoef= 0.00541415 EDif= -0.00073409 (' Scaled Projected Gradient of iVec State. ') 0.0000139447 0.0000127304 -0.0001478777 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000303352 -0.0000443620 0.0000027985 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007246998 -0.0007432886 0.0008801221 0.0004095570 0.0000891472 0.0001721271 -0.0003747857 0.0009323002 -0.0008909570 -0.0004434733 -0.0003317262 -0.0004022082 -0.0000353785 -0.0000364919 -0.0000055022 -0.0000530197 0.0006562860 0.0004875802 -0.0000597581 -0.0000028717 0.0000900505 -0.0002188082 -0.0005098868 -0.0002672941 -0.0000312473 0.0000234439 0.0000182199 0.0000379342 -0.0000452806 0.0000629407 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:32:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013945 -0.000012730 0.000147878 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 -0.000030335 0.000044362 -0.000002799 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000724700 0.000743289 -0.000880122 32 6 -0.000409557 -0.000089147 -0.000172127 33 6 0.000374786 -0.000932300 0.000890957 34 6 0.000443473 0.000331726 0.000402208 35 1 0.000035379 0.000036492 0.000005502 36 6 0.000053020 -0.000656286 -0.000487580 37 1 0.000059758 0.000002872 -0.000090051 38 6 0.000218808 0.000509887 0.000267294 39 1 0.000031247 -0.000023444 -0.000018220 40 1 -0.000037934 0.000045281 -0.000062941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932300 RMS 0.000212697 Leave Link 716 at Tue Nov 17 15:32:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001226783 RMS 0.000111536 Search for a local minimum. Step number 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 Eigenvalues --- 0.00416 0.00524 0.00531 0.00543 0.00745 Eigenvalues --- 0.00820 0.00983 0.01025 0.01256 0.01455 Eigenvalues --- 0.01728 0.01887 0.02062 0.02158 0.02294 Eigenvalues --- 0.02568 0.02895 0.03357 0.03584 0.03636 Eigenvalues --- 0.03692 0.03947 0.03986 0.04115 0.04534 Eigenvalues --- 0.04734 0.04935 0.04957 0.04989 0.05014 Eigenvalues --- 0.05096 0.05259 0.05587 0.05994 0.06502 Eigenvalues --- 0.06845 0.07371 0.07583 0.07654 0.07705 Eigenvalues --- 0.08051 0.08235 0.08305 0.08317 0.08408 Eigenvalues --- 0.08459 0.08593 0.08694 0.08741 0.09052 Eigenvalues --- 0.11798 0.11855 0.12018 0.12243 0.12287 Eigenvalues --- 0.12367 0.12501 0.13353 0.13650 0.15650 Eigenvalues --- 0.15887 0.16039 0.16505 0.17563 0.20411 Eigenvalues --- 0.21824 0.21835 0.21905 0.21926 0.22934 Eigenvalues --- 0.23366 0.23978 0.26019 0.29349 0.29934 Eigenvalues --- 0.30046 0.30354 0.30412 0.30569 0.30620 Eigenvalues --- 0.30676 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33403 0.34713 0.35279 Eigenvalues --- 0.36481 0.36490 0.36547 0.36603 0.40119 Eigenvalues --- 0.43371 0.48039 0.63502 0.734311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435801 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87203 0.00001 0.00000 -0.00004 -0.00003 2.87200 R4 2.80346 -0.00001 0.00000 -0.00008 -0.00008 2.80338 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88495 -0.00001 0.00000 0.00011 0.00010 2.88505 R8 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.87979 -0.00002 0.00000 0.00007 0.00007 2.87986 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88261 -0.00001 0.00000 0.00012 0.00012 2.88273 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 R16 2.89055 -0.00002 0.00000 0.00013 0.00013 2.89068 R17 2.11933 0.00000 0.00000 0.00000 0.00000 2.11933 R18 2.11977 0.00000 0.00000 0.00000 0.00000 2.11976 R19 2.87469 -0.00002 0.00000 0.00006 0.00006 2.87475 R20 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 R21 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 R22 2.87737 -0.00002 0.00000 0.00008 0.00008 2.87745 R23 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 R24 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 R25 2.87697 -0.00001 0.00000 0.00006 0.00006 2.87703 R26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 R27 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 R28 2.87408 0.00001 0.00000 0.00008 0.00008 2.87416 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 R31 2.81169 0.00001 0.00000 0.00002 0.00002 2.81171 R32 2.77173 -0.00021 0.00000 -0.00005 -0.00005 2.77168 R33 2.75094 -0.00123 0.00000 -0.00273 -0.00273 2.74822 R34 2.63666 -0.00065 0.00000 -0.00158 -0.00158 2.63508 R35 2.02928 0.00000 0.00000 -0.00001 -0.00001 2.02928 R36 2.74858 -0.00020 0.00000 -0.00066 -0.00066 2.74792 R37 2.03255 -0.00002 0.00000 -0.00018 -0.00018 2.03237 R38 2.63577 -0.00012 0.00000 0.00010 0.00010 2.63587 R39 2.02932 0.00003 0.00000 0.00011 0.00011 2.02944 R40 2.77283 -0.00077 0.00000 -0.00197 -0.00197 2.77086 R41 2.03529 0.00000 0.00000 0.00010 0.00010 2.03539 A1 1.89576 0.00001 0.00000 0.00028 0.00028 1.89603 A2 1.88745 -0.00002 0.00000 -0.00012 -0.00012 1.88734 A3 1.93026 -0.00001 0.00000 0.00026 0.00026 1.93052 A4 1.97900 0.00000 0.00000 0.00089 0.00089 1.97989 A5 1.98155 -0.00001 0.00000 0.00054 0.00054 1.98210 A6 1.78649 0.00004 0.00000 -0.00196 -0.00195 1.78453 A7 1.88873 0.00001 0.00000 -0.00022 -0.00022 1.88851 A8 1.94129 0.00000 0.00000 0.00071 0.00071 1.94200 A9 1.88515 -0.00002 0.00000 -0.00111 -0.00111 1.88405 A10 1.88329 0.00000 0.00000 0.00013 0.00013 1.88342 A11 1.91303 0.00001 0.00000 0.00005 0.00005 1.91308 A12 1.95142 0.00001 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0.61258 0.00000 0.00000 -0.00365 -0.00365 0.60893 D83 2.71349 0.00000 0.00000 -0.00311 -0.00311 2.71038 D84 -1.51959 0.00001 0.00000 -0.00360 -0.00360 -1.52319 D85 -1.44010 0.00000 0.00000 -0.00370 -0.00370 -1.44380 D86 0.66082 0.00000 0.00000 -0.00317 -0.00317 0.65765 D87 2.71092 0.00001 0.00000 -0.00365 -0.00366 2.70726 D88 1.38114 -0.00001 0.00000 -0.00044 -0.00044 1.38071 D89 -1.66663 0.00001 0.00000 -0.00383 -0.00383 -1.67046 D90 -0.72824 -0.00001 0.00000 -0.00021 -0.00021 -0.72845 D91 2.50718 0.00001 0.00000 -0.00360 -0.00360 2.50357 D92 -2.85699 -0.00001 0.00000 -0.00076 -0.00076 -2.85774 D93 0.37843 0.00001 0.00000 -0.00415 -0.00414 0.37428 D94 2.50711 -0.00006 0.00000 -0.00501 -0.00502 2.50210 D95 -0.56975 -0.00006 0.00000 -0.00615 -0.00615 -0.57590 D96 -0.72885 -0.00010 0.00000 -0.00167 -0.00167 -0.73052 D97 2.47747 -0.00010 0.00000 -0.00281 -0.00281 2.47467 D98 -1.98706 -0.00005 0.00000 0.00345 0.00345 -1.98361 D99 0.11558 0.00003 0.00000 0.00594 0.00594 0.12152 D100 1.24945 -0.00001 0.00000 0.00007 0.00007 1.24952 D101 -2.93109 0.00007 0.00000 0.00255 0.00256 -2.92854 D102 -0.12199 -0.00008 0.00000 0.00051 0.00051 -0.12147 D103 3.07812 -0.00004 0.00000 0.00048 0.00048 3.07860 D104 2.95271 -0.00008 0.00000 0.00164 0.00164 2.95435 D105 -0.13037 -0.00004 0.00000 0.00161 0.00161 -0.12876 D106 -1.25104 0.00005 0.00000 0.00178 0.00178 -1.24926 D107 1.98576 0.00003 0.00000 -0.00075 -0.00075 1.98501 D108 2.92964 0.00000 0.00000 -0.00019 -0.00019 2.92945 D109 -0.11675 -0.00002 0.00000 -0.00273 -0.00273 -0.11947 D110 -2.95975 0.00004 0.00000 0.00452 0.00452 -2.95523 D111 0.12103 -0.00002 0.00000 0.00093 0.00093 0.12196 D112 0.12335 0.00000 0.00000 0.00453 0.00453 0.12788 D113 -3.07906 -0.00006 0.00000 0.00095 0.00094 -3.07812 D114 -2.46838 -0.00011 0.00000 -0.00583 -0.00583 -2.47421 D115 0.73208 -0.00006 0.00000 -0.00243 -0.00243 0.72965 D116 0.57853 -0.00009 0.00000 -0.00334 -0.00334 0.57519 D117 -2.50419 -0.00004 0.00000 0.00006 0.00006 -2.50413 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.020658 0.001800 NO RMS Displacement 0.004360 0.001200 NO Predicted change in Energy=-4.869927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:32:14 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404126 1.591192 1.919225 2 1 0 -0.604459 0.527203 1.617575 3 1 0 -1.147141 1.886451 2.710293 4 6 0 -0.472446 2.457312 0.672251 5 1 0 -0.583118 3.526737 0.993840 6 1 0 -1.362180 2.192781 0.040982 7 6 0 0.837651 2.285149 -0.092493 8 1 0 1.143468 1.210304 0.012642 9 1 0 0.682054 2.478928 -1.186271 10 6 0 1.991903 3.130138 0.432993 11 1 0 1.976967 3.133308 1.557511 12 1 0 1.846701 4.193695 0.107315 13 6 0 3.342737 2.616616 -0.055489 14 1 0 3.468768 2.935524 -1.123197 15 1 0 3.353546 1.494638 -0.056317 16 6 0 4.547063 3.149013 0.723023 17 1 0 5.441479 3.146318 0.046427 18 1 0 4.369134 4.222380 0.995978 19 6 0 4.870197 2.342552 1.971787 20 1 0 3.912822 1.902688 2.365538 21 1 0 5.547790 1.484152 1.721678 22 6 0 5.497747 3.185909 3.073371 23 1 0 6.554131 3.473468 2.829811 24 1 0 4.903222 4.136125 3.130952 25 6 0 5.392585 2.506931 4.431978 26 1 0 5.759717 1.453348 4.312208 27 1 0 6.013399 2.995583 5.229437 28 6 0 3.925265 2.410653 4.820520 29 1 0 3.729102 1.516113 5.473433 30 1 0 3.618241 3.336511 5.379253 31 6 0 3.229216 2.349624 3.506892 32 6 0 3.191450 1.081001 2.771767 33 6 0 2.694003 3.564376 2.912845 34 6 0 2.009061 0.821228 2.079747 35 1 0 4.010991 0.389641 2.831120 36 6 0 1.416231 2.911356 3.148169 37 1 0 2.899669 4.517071 3.367536 38 6 0 1.008479 1.757339 2.340741 39 1 0 1.865339 -0.041006 1.455865 40 1 0 0.724820 3.326966 3.861840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123920 0.000000 3 H 1.124739 1.826497 0.000000 4 C 1.519795 2.153227 2.221421 0.000000 5 H 2.152838 3.063773 2.440261 1.122202 0.000000 6 H 2.192618 2.415354 2.695422 1.122544 1.815025 7 C 2.463858 2.845063 3.457451 1.526704 2.177210 8 H 2.484992 2.469349 3.602969 2.145062 3.051181 9 H 3.407635 3.650466 4.345135 2.188023 2.729734 10 C 3.212195 3.862590 4.072646 2.565727 2.665065 11 H 2.859820 3.668672 3.555786 2.690777 2.650763 12 H 3.888735 4.661784 4.589331 2.951714 2.671100 13 C 4.357749 4.769187 5.323691 3.887236 4.164342 14 H 5.105181 5.468365 6.091208 4.357234 4.609680 15 H 4.246433 4.404958 5.297531 4.011953 4.552975 16 C 5.326536 5.849127 6.161758 5.067198 5.151191 17 H 6.332211 6.773598 7.217573 5.986726 6.110489 18 H 5.528070 6.227145 6.230949 5.163445 5.000872 19 C 5.327832 5.778651 6.079619 5.499618 5.665449 20 H 4.351123 4.780924 5.071720 4.733435 4.973185 21 H 5.956156 6.227098 6.779477 6.188019 6.503071 22 C 6.221518 6.813587 6.780483 6.476066 6.435645 23 H 7.265637 7.835522 7.864000 7.420271 7.369800 24 H 6.009402 6.756417 6.468761 6.145032 5.919334 25 C 6.383915 6.914096 6.790966 6.966822 6.969206 26 H 6.613496 6.972914 7.103408 7.286775 7.452655 27 H 7.356252 7.933125 7.671348 7.945052 7.857253 28 C 5.275667 5.858723 5.518800 6.045674 6.017860 29 H 5.451753 5.884329 5.616925 6.449048 6.534876 30 H 5.585460 6.314556 5.651096 6.297823 6.076137 31 C 4.036965 4.646267 4.472315 4.663592 4.715391 32 C 3.730321 4.005968 4.413151 4.441434 4.836322 33 C 3.805147 4.667118 4.196528 4.033888 3.797830 34 C 2.538126 2.670306 3.390265 3.288722 3.901072 35 H 4.665677 4.774305 5.372277 5.388616 5.858567 36 C 2.562585 3.479956 2.795182 3.146971 3.002870 37 H 4.644722 5.591093 4.871222 4.783130 4.329550 38 C 1.483487 2.153548 2.190875 2.338153 2.734610 39 H 2.833592 2.539471 3.789949 3.510111 4.351689 40 H 2.839222 3.826536 2.627809 3.516137 3.158486 6 7 8 9 10 6 H 0.000000 7 C 2.205811 0.000000 8 H 2.691530 1.122438 0.000000 9 H 2.401442 1.121656 1.805465 0.000000 10 C 3.504595 1.523956 2.140630 2.182154 0.000000 11 H 3.786074 2.177138 2.603706 3.103764 1.124621 12 H 3.782192 2.168099 3.066613 2.443398 1.121741 13 C 4.724953 2.527191 2.611348 2.894280 1.525474 14 H 5.024444 2.899675 3.110230 2.824577 2.154236 15 H 4.768118 2.637413 2.229360 3.063086 2.183657 16 C 6.024841 3.895005 3.980916 4.362650 2.571637 17 H 6.870155 4.685738 4.714042 4.961560 3.471206 18 H 6.154612 4.172411 4.521556 4.625624 2.676037 19 C 6.526328 4.530560 4.359902 5.247139 3.357492 20 H 5.771773 3.955360 3.699302 4.835831 2.988527 21 H 7.146648 5.110599 4.732214 5.755096 4.124841 22 C 7.565731 5.705310 5.677220 6.468019 4.389265 23 H 8.490330 6.529174 6.506430 7.183266 5.164933 24 H 7.251190 5.508682 5.693859 6.261228 4.094724 25 C 8.062654 6.423975 6.266320 7.331754 5.286295 26 H 8.337359 6.657328 6.313089 7.554320 5.661833 27 H 9.053381 7.457614 7.356520 8.357719 6.260703 28 C 7.130816 5.804034 5.682862 6.826758 4.848292 29 H 7.475999 6.319133 6.049732 7.386689 5.570366 30 H 7.389848 6.227122 6.280586 7.243117 5.210859 31 C 5.754829 4.321957 4.225894 5.341399 3.404262 32 C 5.424831 3.897990 3.438564 4.890535 3.332827 33 C 5.155724 3.756930 4.044378 4.693494 2.613651 34 C 4.171688 2.869476 2.274545 3.895612 2.836047 35 H 6.317211 4.712807 4.103656 5.620176 4.163899 36 C 4.229720 3.350937 3.577640 4.417396 2.784142 37 H 5.884866 4.604910 5.027352 5.459763 3.370336 38 C 3.331445 2.495674 2.395311 3.614839 2.547784 39 H 4.172358 2.977339 2.042001 3.838114 3.334432 40 H 4.498989 4.090826 4.412691 5.119025 3.660769 11 12 13 14 15 11 H 0.000000 12 H 1.801237 0.000000 13 C 2.175790 2.179863 0.000000 14 H 3.074212 2.393377 1.121421 0.000000 15 H 2.680420 3.095523 1.122030 1.796569 0.000000 16 C 2.702223 2.960137 1.529683 2.148680 2.183760 17 H 3.779733 3.744748 2.166954 2.303050 2.664219 18 H 2.687724 2.674549 2.176592 2.637719 3.095048 19 C 3.027821 4.005560 2.553056 3.448846 2.670654 20 H 2.432051 3.823237 2.587675 3.665406 2.518864 21 H 3.936679 4.862700 3.050091 3.810790 2.824195 22 C 3.833600 4.810744 3.841605 4.668043 4.153666 23 H 4.762865 5.485491 4.401387 5.043324 4.742282 24 H 3.470493 4.299769 3.859718 4.647244 4.420139 25 C 4.507922 5.841334 4.934701 5.894466 5.032615 26 H 4.971903 6.364143 5.125599 6.081851 4.987522 27 H 5.458460 6.710661 5.933505 6.843588 6.104657 28 C 3.868504 5.451052 4.914999 5.984283 4.994946 29 H 4.584730 6.285547 5.650607 6.752631 5.542530 30 H 4.164227 5.627295 5.489132 6.516516 5.745257 31 C 2.445890 4.107197 3.574176 4.673156 3.666458 32 C 2.676070 4.312367 3.220928 4.322835 2.862766 33 C 1.592762 2.997492 3.182783 4.157565 3.678959 34 C 2.370544 3.910292 3.092142 4.106074 2.612258 35 H 3.645140 5.155006 3.706547 4.734147 3.160782 36 C 1.701142 3.328136 3.749896 4.738993 4.003625 37 H 2.458123 3.441272 3.940195 4.794981 4.589540 38 C 1.855993 3.409785 3.453843 4.409082 3.363665 39 H 3.177902 4.444280 3.395563 4.252326 2.619095 40 H 2.629697 4.013264 4.764824 5.703776 5.061579 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121731 1.791503 0.000000 19 C 1.521251 2.163195 2.176470 0.000000 20 H 2.157184 3.043301 2.732195 1.124761 0.000000 21 H 2.184154 2.362321 3.068186 1.121846 1.806335 22 C 2.535606 3.027726 2.581395 1.522681 2.158627 23 H 2.927823 3.015336 2.949241 2.202456 3.107959 24 H 2.626663 3.283860 2.202454 2.135804 2.560272 25 C 3.857917 4.432185 3.974458 2.520407 2.612467 26 H 4.150670 4.600468 4.538573 2.656972 2.720745 27 H 4.741460 5.216646 4.704339 3.513636 3.716014 28 C 4.209666 5.062812 4.255172 3.002134 2.507014 29 H 5.089383 5.919645 5.270780 3.774470 3.137229 30 H 4.751667 5.639096 4.534501 3.763798 3.350389 31 C 3.182086 4.183736 3.333364 2.247091 1.403481 32 C 3.211185 4.093365 3.795869 2.247147 1.166434 33 C 2.898565 3.992462 2.629337 2.667258 2.132200 34 C 3.701451 4.617568 4.279292 3.242250 2.208063 35 H 3.513627 4.171340 4.264493 2.300120 1.586100 36 C 3.967357 5.087105 3.882054 3.692870 2.804085 37 H 3.402784 4.401083 2.805433 3.249558 2.977496 38 C 4.132232 5.181180 4.379363 3.923196 2.908084 39 H 4.231420 4.993428 4.965576 3.869973 2.966081 40 H 4.949078 6.069339 4.721859 4.661064 3.798796 21 22 23 24 25 21 H 0.000000 22 C 2.173835 0.000000 23 H 2.489590 1.121588 0.000000 24 H 3.071560 1.122357 1.804245 0.000000 25 C 2.901016 1.522460 2.202345 2.141593 0.000000 26 H 2.599367 2.145953 2.628589 3.053890 1.122127 27 H 3.847803 2.225025 2.505787 2.633812 1.122555 28 C 3.618537 2.475126 3.464597 2.605435 1.520941 29 H 4.169450 3.417107 4.335985 3.705433 2.198528 30 H 4.531253 2.978643 3.890741 2.710243 2.175737 31 C 3.051527 2.456328 3.574426 2.476936 2.358113 32 C 2.611045 3.136974 4.127334 3.520363 3.103961 33 C 3.726971 2.833723 3.862091 2.292404 3.272355 34 C 3.618050 4.330120 5.315510 4.524350 4.452284 35 H 2.188737 3.176200 3.997193 3.862915 2.992402 36 C 4.597996 4.091423 5.178353 3.695870 4.197990 37 H 4.349712 2.934030 3.838404 2.053123 3.374660 38 C 4.589468 4.767713 5.825680 4.631639 4.914830 39 H 3.994648 5.120907 6.018640 5.429831 5.271688 40 H 5.589034 4.839670 5.921775 4.318330 4.773421 26 27 28 29 30 26 H 0.000000 27 H 1.812223 0.000000 28 C 2.130734 2.206730 0.000000 29 H 2.340038 2.732467 1.124713 0.000000 30 H 3.044801 2.423934 1.124126 1.826201 0.000000 31 C 2.802727 3.337079 1.487893 2.193606 2.151981 32 C 3.017879 4.203470 2.550264 2.788797 3.473968 33 C 3.976590 4.087604 2.546823 3.438521 2.643730 34 C 4.410316 5.539232 3.702695 3.867624 4.450039 35 H 2.526487 4.068476 2.837173 2.886211 3.915517 36 C 4.727224 5.047050 3.056585 3.564117 3.163437 37 H 4.296356 3.934070 2.756810 3.758791 2.440711 38 C 5.152995 5.909910 3.883783 4.156169 4.305484 39 H 5.055489 6.377077 4.644871 4.694580 5.465643 40 H 5.391054 5.472586 3.464325 3.860329 3.267188 31 32 33 34 35 31 C 0.000000 32 C 1.466710 0.000000 33 C 1.454293 2.536634 0.000000 34 C 2.421057 1.394424 2.947552 0.000000 35 H 2.215711 1.073848 3.438035 2.181411 0.000000 36 C 1.931616 2.577456 1.454137 2.421076 3.632127 37 H 2.196781 3.499522 1.075486 4.013831 4.307953 38 C 2.577283 2.325636 2.536470 1.394843 3.335588 39 H 3.432489 2.179236 3.975959 1.073932 2.584687 40 H 2.711676 3.509542 2.198781 3.332244 4.526498 36 37 38 39 40 36 C 0.000000 37 H 2.197050 0.000000 38 C 1.466274 3.499576 0.000000 39 H 3.432496 5.049791 2.179738 0.000000 40 H 1.077082 2.527974 2.204072 4.293335 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0317835 0.4763284 0.3874877 Leave Link 202 at Tue Nov 17 15:32:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:32:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 588.750268495 ECS= 6.775217116 EG= 0.771325364 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 596.296810975 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.7366624834 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 Leave Link 301 at Tue Nov 17 15:32:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:32:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:32:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:32:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.394281183453813 DIIS: error= 4.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.394281183453813 IErMin= 1 ErrMin= 4.53D-04 ErrMax= 4.53D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.87D-05 MaxDP=1.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.394208208020928 Delta-E= -0.000072975433 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.394208208020928 IErMin= 2 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.464D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.463D+00 0.146D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=7.62D-04 DE=-7.30D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.394190855165789 Delta-E= -0.000017352855 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.394190855165789 IErMin= 3 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D+00-0.693D+00 0.152D+01 Coeff: 0.175D+00-0.693D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=6.68D-04 DE=-1.74D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.394187976028547 Delta-E= -0.000002879137 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.394187976028547 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 6.93D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.730D-02-0.276D+00 0.127D+01 Coeff: 0.108D-01-0.730D-02-0.276D+00 0.127D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.99D-04 DE=-2.88D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.394186835847222 Delta-E= -0.000001140181 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.394186835847222 IErMin= 5 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 6.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.102D+00-0.108D+00-0.114D+01 0.217D+01 Coeff: -0.273D-01 0.102D+00-0.108D+00-0.114D+01 0.217D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=5.97D-04 DE=-1.14D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.394185609293572 Delta-E= -0.000001226554 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.394185609293572 IErMin= 6 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.585D-01 0.183D+00-0.480D+00 0.642D-01 0.128D+01 Coeff: 0.138D-01-0.585D-01 0.183D+00-0.480D+00 0.642D-01 0.128D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.24D-04 DE=-1.23D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.394185103303244 Delta-E= -0.000000505990 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.394185103303244 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01-0.655D-01 0.142D+00 0.150D-01-0.552D+00-0.243D+00 Coeff-Com: 0.169D+01 Coeff: 0.168D-01-0.655D-01 0.142D+00 0.150D-01-0.552D+00-0.243D+00 Coeff: 0.169D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.35D-04 DE=-5.06D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.394184724127626 Delta-E= -0.000000379176 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.394184724127626 IErMin= 8 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-02-0.312D-01 0.664D-01-0.626D-01 0.690D-01-0.548D+00 Coeff-Com: 0.572D+00 0.927D+00 Coeff: 0.778D-02-0.312D-01 0.664D-01-0.626D-01 0.690D-01-0.548D+00 Coeff: 0.572D+00 0.927D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=1.06D-04 DE=-3.79D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.394184658337508 Delta-E= -0.000000065790 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.394184658337508 IErMin= 9 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.438D-02 0.103D-01 0.112D-01-0.342D-01 0.117D+00 Coeff-Com: -0.386D+00-0.132D+00 0.142D+01 Coeff: 0.124D-02-0.438D-02 0.103D-01 0.112D-01-0.342D-01 0.117D+00 Coeff: -0.386D+00-0.132D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=1.36D-04 DE=-6.58D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.394184630357358 Delta-E= -0.000000027980 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.394184630357358 IErMin=10 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.189D-02 0.465D-02-0.542D-02 0.217D-01-0.485D-02 Coeff-Com: -0.102D+00-0.165D+00 0.517D+00 0.736D+00 Coeff: 0.559D-03-0.189D-02 0.465D-02-0.542D-02 0.217D-01-0.485D-02 Coeff: -0.102D+00-0.165D+00 0.517D+00 0.736D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.50D-05 DE=-2.80D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.394184628068842 Delta-E= -0.000000002289 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.394184628068842 IErMin=11 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.188D-03-0.189D-03-0.136D-02 0.457D-02-0.744D-02 Coeff-Com: 0.444D-01 0.490D-01-0.313D+00-0.165D+00 0.139D+01 Coeff: 0.523D-04-0.188D-03-0.189D-03-0.136D-02 0.457D-02-0.744D-02 Coeff: 0.444D-01 0.490D-01-0.313D+00-0.165D+00 0.139D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=1.28D-05 DE=-2.29D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.394184627528261 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.394184627528261 IErMin=12 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-04-0.338D-03 0.795D-03-0.265D-02 0.492D-02-0.186D-02 Coeff-Com: -0.735D-02-0.125D-01 0.609D-01 0.354D-01-0.513D+00 0.144D+01 Coeff: 0.980D-04-0.338D-03 0.795D-03-0.265D-02 0.492D-02-0.186D-02 Coeff: -0.735D-02-0.125D-01 0.609D-01 0.354D-01-0.513D+00 0.144D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=3.10D-06 DE=-5.41D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.394184627465165 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 7.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.394184627465165 IErMin=13 ErrMin= 7.81D-08 ErrMax= 7.81D-08 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 6.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05 0.965D-05-0.130D-04 0.293D-03-0.796D-03 0.429D-03 Coeff-Com: -0.546D-04-0.176D-03 0.181D-02 0.468D-02 0.152D-01-0.440D+00 Coeff-Com: 0.142D+01 Coeff: -0.163D-05 0.965D-05-0.130D-04 0.293D-03-0.796D-03 0.429D-03 Coeff: -0.546D-04-0.176D-03 0.181D-02 0.468D-02 0.152D-01-0.440D+00 Coeff: 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=1.06D-06 DE=-6.31D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.394184627454365 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.394184627454365 IErMin=14 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-05-0.951D-05 0.204D-04-0.144D-03 0.299D-03-0.920D-04 Coeff-Com: -0.247D-03-0.723D-04 0.535D-03-0.134D-02-0.324D-02 0.146D+00 Coeff-Com: -0.694D+00 0.155D+01 Coeff: 0.232D-05-0.951D-05 0.204D-04-0.144D-03 0.299D-03-0.920D-04 Coeff: -0.247D-03-0.723D-04 0.535D-03-0.134D-02-0.324D-02 0.146D+00 Coeff: -0.694D+00 0.155D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=3.57D-07 DE=-1.08D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.394184627455502 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.394184627454365 IErMin=15 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05-0.692D-05 0.140D-04 0.819D-04-0.188D-03 0.737D-04 Coeff-Com: 0.687D-04-0.697D-04 0.142D-03 0.216D-03 0.110D-02-0.387D-01 Coeff-Com: 0.217D+00-0.812D+00 0.163D+01 Coeff: 0.200D-05-0.692D-05 0.140D-04 0.819D-04-0.188D-03 0.737D-04 Coeff: 0.687D-04-0.697D-04 0.142D-03 0.216D-03 0.110D-02-0.387D-01 Coeff: 0.217D+00-0.812D+00 0.163D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.47D-07 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.394184627453910 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.93D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.394184627453910 IErMin=16 ErrMin= 6.93D-09 ErrMax= 6.93D-09 EMaxC= 1.00D-01 BMatC= 4.50D-15 BMatP= 1.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.13D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.226D-05-0.863D-05-0.123D-04 0.447D-04-0.419D-04 0.877D-05 Coeff-Com: 0.382D-04-0.579D-04-0.115D-03-0.566D-03 0.770D-02-0.389D-01 Coeff-Com: 0.215D+00-0.863D+00 0.168D+01 Coeff: 0.226D-05-0.863D-05-0.123D-04 0.447D-04-0.419D-04 0.877D-05 Coeff: 0.382D-04-0.579D-04-0.115D-03-0.566D-03 0.770D-02-0.389D-01 Coeff: 0.215D+00-0.863D+00 0.168D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=1.00D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=6.88D-09 MaxDP=1.00D-07 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.394184627454 A.U. after 17 cycles Convg = 0.6877D-08 -V/T = 1.0027 KE=-1.445497480531D+02 PE=-1.162966820363D+03 EE= 6.241740905603D+02 Leave Link 502 at Tue Nov 17 15:32:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:32:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:32:17 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7914736588 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:32:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:32:18 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:32:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.907335629963 Leave Link 401 at Tue Nov 17 15:32:19 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:32:20 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000004 CU -0.000006 UV -0.000005 TOTAL -230.569967 ITN= 1 MaxIt= 64 E= -230.5699515797 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5699673018 DE=-1.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5699568891 DE= 1.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5699512093 DE= 5.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5699481304 DE= 3.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5699463329 DE= 1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5699454283 DE= 9.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5699449011 DE= 5.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5699446364 DE= 2.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5699444900 DE= 1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5699444195 DE= 7.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5699443847 DE= 3.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5699443707 DE= 1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5699443661 DE= 4.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703953207 ( 9) 0.8696678 ( 22)-0.2427459 ( 20) 0.1986859 ( 64)-0.1471416 ( 1) 0.1135792 ( 38) 0.1040988 ( 2)-0.1034305 ( 23)-0.0988835 ( 6) 0.0977748 ( 78) 0.0803458 ( 21)-0.0768669 ( 152)-0.0766218 ( 7)-0.0753068 ( 131) 0.0721928 ( 68)-0.0670022 ( 53) 0.0667029 ( 96) 0.0512587 ( 45)-0.0466750 ( 19) 0.0429811 ( 106)-0.0412360 ( 109) 0.0406184 ( 26)-0.0398220 ( 81) 0.0349663 ( 14)-0.0329218 ( 48) 0.0319373 ( 128)-0.0315293 ( 43) 0.0309213 ( 5) 0.0298014 ( 77)-0.0297272 ( 108) 0.0288379 ( 154)-0.0257640 ( 166)-0.0252965 ( 105) 0.0243149 ( 56) 0.0242334 ( 46)-0.0229620 ( 168) 0.0220112 ( 13)-0.0219014 ( 66)-0.0207627 ( 4)-0.0203013 ( 36)-0.0202572 ( 75)-0.0194470 ( 11)-0.0187323 ( 100) 0.0186367 ( 169) 0.0181648 ( 116)-0.0172530 ( 156) 0.0170612 ( 134)-0.0166942 ( 86)-0.0165031 ( 33)-0.0161474 ( 138)-0.0160531 ( ( 2) EIGENVALUE -230.5699443664 ( 1) 0.8495838 ( 14)-0.2471377 ( 5) 0.2256790 ( 13)-0.1665396 ( 4)-0.1520356 ( 11)-0.1409525 ( 9)-0.1161532 ( 47) 0.1078943 ( 52) 0.0850729 ( 17)-0.0746808 ( 30)-0.0696619 ( 69)-0.0667684 ( 101)-0.0656775 ( 28)-0.0632924 ( 41)-0.0546751 ( 73) 0.0516449 ( 37)-0.0502436 ( 67) 0.0423972 ( 58)-0.0387662 ( 125) 0.0373402 ( 59)-0.0357524 ( 49) 0.0351749 ( 57)-0.0345894 ( 32) 0.0344145 ( 80)-0.0335925 ( 88) 0.0332909 ( 22) 0.0319690 ( 24)-0.0307818 ( 65)-0.0298171 ( 29)-0.0292646 ( 91)-0.0270290 ( 20)-0.0267314 ( 55)-0.0261138 ( 3)-0.0244375 ( 12)-0.0242997 ( 63)-0.0235518 ( 112)-0.0234148 ( 162) 0.0231354 ( 160) 0.0227131 ( 123) 0.0221565 ( 115) 0.0214005 ( 71) 0.0213768 ( 158) 0.0210971 ( 40)-0.0208561 ( 25)-0.0204595 ( 146) 0.0204515 ( 60)-0.0200377 ( 144)-0.0198842 ( 64) 0.0197239 ( 137) 0.0194582 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193791D+01 2 -0.147081D-02 0.182297D+01 3 -0.214605D-02 -0.616037D-01 0.174265D+01 4 -0.123005D-01 0.347386D+00 0.830238D-01 0.151336D+00 5 0.648964D-01 0.268260D+00 0.405531D+00 0.393466D-01 0.272884D+00 6 -0.623826D-03 0.262264D-01 -0.662570D-01 0.571168D-03 0.322407D-01 6 6 0.722499D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191907D+01 2 0.147051D-02 0.990018D+00 3 0.214597D-02 0.616038D-01 0.183154D+01 4 0.123004D-01 -0.347387D+00 -0.830232D-01 0.139239D+00 5 -0.648963D-01 -0.268261D+00 -0.405530D+00 -0.393463D-01 0.102715D+01 6 0.623700D-03 -0.262266D-01 0.662569D-01 -0.570859D-03 -0.322407D-01 6 6 0.929809D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192849D+01 2 -0.153402D-06 0.140650D+01 3 -0.405339D-07 0.260958D-07 0.178709D+01 4 -0.224275D-07 -0.266446D-07 0.300447D-06 0.145288D+00 5 0.605108D-07 -0.500952D-06 0.951289D-07 0.140986D-06 0.650016D+00 6 -0.632148D-07 -0.820215D-07 -0.339918D-07 0.154095D-06 0.186806D-08 6 6 0.826154D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:37:23 2009, MaxMem= 104857600 cpu: 302.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:37:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:37:24 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0004510 Derivative Coupling 0.0018674335 0.0055823217 -0.0078702349 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0038118845 0.0025664062 -0.0013275584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0042376888 -0.0559604214 -0.0091368847 0.0309472696 0.0273350562 0.0297537179 -0.0446274452 0.0237829178 -0.0215128284 -0.0475551002 0.0124526024 -0.0084356213 -0.0033465990 -0.0041514070 0.0046443065 0.0496814575 0.0404327965 0.0369688160 -0.0028698574 0.0006930751 -0.0007501588 0.0178829615 -0.0486038597 -0.0264806303 -0.0009212433 0.0003220372 -0.0001580292 -0.0014846814 -0.0044515250 0.0043051055 Unscaled Gradient Difference 0.0010870696 0.0001773082 -0.0069070839 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0241240823 -0.0072236916 0.0114495073 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0992821562 0.0645664363 0.0537397730 -0.0167693046 -0.0388783520 -0.0412855973 0.0633573836 0.0542110353 -0.0812699945 0.0195578581 -0.0228337398 0.0109799599 0.0058643101 0.0048614905 -0.0133185671 0.0486889759 -0.0411407082 0.0628443863 0.0013557912 -0.0019101056 -0.0009979094 -0.0141173517 0.0036283516 -0.0117128753 0.0005431545 0.0001007767 0.0002885517 0.0138383518 -0.0155588013 0.0161898495 Gradient of iOther State 0.0003109336 0.0013111311 -0.0012268714 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010707321 0.0011583100 -0.0012099607 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0096032170 -0.0179471411 -0.0064830063 0.0081920667 0.0091748939 0.0099723392 -0.0155092582 0.0009062488 0.0019592519 -0.0121583289 0.0047273314 -0.0027172229 -0.0012300217 -0.0013172310 0.0021567361 0.0069066067 0.0125917070 0.0028991628 -0.0007066610 0.0003131748 -0.0000913232 0.0052070420 -0.0112648007 -0.0048543924 -0.0002318386 0.0000566956 -0.0000622409 -0.0014544896 0.0002896803 -0.0003424723 Gradient of iVec State. 0.0013980031 0.0014884393 -0.0081339553 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0230533502 -0.0060653816 0.0102395466 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0896789392 0.0466192951 0.0472567668 -0.0085772378 -0.0297034581 -0.0313132582 0.0478481254 0.0551172841 -0.0793107426 0.0073995292 -0.0181064084 0.0082627370 0.0046342883 0.0035442595 -0.0111618310 0.0555955826 -0.0285490012 0.0657435491 0.0006491302 -0.0015969308 -0.0010892326 -0.0089103097 -0.0076364491 -0.0165672677 0.0003113159 0.0001574722 0.0002263108 0.0123838622 -0.0152691211 0.0158473772 The angle between DerCp and UGrDif has cos=-0.176 and it is: 1.748 rad or :100.15 degrees. The length**2 of DerCp is:0.0204 and GrDif is:0.0451 But the length of DerCp is:0.1428 and GrDif is:0.2124 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1428) and UGrDif(L=0.2124) is 100.15 degs Angle of Force (L=0.1914) and UGrDif(L=0.2124) is 9.44 degs Angle of Force (L=0.1914) and DerCp (L=0.1428) is 90.71 degs Projected Gradient of iVec State. -0.0000139198 0.0000803925 -0.0000543424 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001174812 -0.0000249095 0.0000539497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002666902 -0.0000024307 0.0000977716 -0.0001312394 -0.0002108817 -0.0001566224 -0.0001957434 0.0001806320 -0.0001086104 0.0001067757 0.0000186678 0.0000932045 0.0000124132 0.0000200473 -0.0000052880 -0.0000651014 0.0000918994 -0.0000393046 0.0000483476 -0.0000029217 -0.0000082600 0.0000232342 -0.0001119476 0.0000649792 0.0000196465 -0.0000066515 -0.0000025888 0.0000463776 -0.0000318963 0.0000651118 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00027 Leave Link 1003 at Tue Nov 17 15:38:46 2009, MaxMem= 104857600 cpu: 81.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.089678939 RMS 0.017473317 Leave Link 716 at Tue Nov 17 15:38:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:38:47 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.446659492 ECS= 2.211410314 EG= 0.230225083 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.888294889 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1727167241 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 Leave Link 301 at Tue Nov 17 15:38:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:38:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:38:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:38:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213908084076635 DIIS: error= 4.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213908084076635 IErMin= 1 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 5.62D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.69D-04 MaxDP=8.53D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213884586814828 Delta-E= -0.000023497262 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213884586814828 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 5.62D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.643D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.642D+00 0.164D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=7.55D-04 DE=-2.35D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213877469005595 Delta-E= -0.000007117809 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213877469005595 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00-0.834D+00 0.155D+01 Coeff: 0.280D+00-0.834D+00 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=2.86D-04 DE=-7.12D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213876705769621 Delta-E= -0.000000763236 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213876705769621 IErMin= 4 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D+00 0.867D+00-0.181D+01 0.223D+01 Coeff: -0.286D+00 0.867D+00-0.181D+01 0.223D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.15D-05 MaxDP=3.18D-04 DE=-7.63D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213876229708305 Delta-E= -0.000000476061 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213876229708305 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 9.31D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D+00-0.717D+00 0.162D+01-0.296D+01 0.283D+01 Coeff: 0.233D+00-0.717D+00 0.162D+01-0.296D+01 0.283D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=4.29D-04 DE=-4.76D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213875787871146 Delta-E= -0.000000441837 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213875787871146 IErMin= 6 ErrMin= 8.25D-06 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 9.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.125D+00-0.269D+00 0.756D+00-0.189D+01 0.231D+01 Coeff: -0.411D-01 0.125D+00-0.269D+00 0.756D+00-0.189D+01 0.231D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=4.25D-04 DE=-4.42D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213875590079056 Delta-E= -0.000000197792 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213875590079056 IErMin= 7 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.560D-01-0.114D+00 0.178D+00 0.125D+00-0.675D+00 Coeff-Com: 0.145D+01 Coeff: -0.197D-01 0.560D-01-0.114D+00 0.178D+00 0.125D+00-0.675D+00 Coeff: 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=7.89D-05 DE=-1.98D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213875578902872 Delta-E= -0.000000011176 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213875578902872 IErMin= 8 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 7.21D-11 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.354D-01 0.765D-01-0.121D+00 0.181D-01 0.144D+00 Coeff-Com: -0.542D+00 0.145D+01 Coeff: 0.119D-01-0.354D-01 0.765D-01-0.121D+00 0.181D-01 0.144D+00 Coeff: -0.542D+00 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=2.98D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213875577579202 Delta-E= -0.000000001324 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213875577579202 IErMin= 9 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 7.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-02 0.269D-01-0.566D-01 0.830D-01-0.192D-01-0.709D-01 Coeff-Com: 0.198D+00-0.652D+00 0.150D+01 Coeff: -0.895D-02 0.269D-01-0.566D-01 0.830D-01-0.192D-01-0.709D-01 Coeff: 0.198D+00-0.652D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.65D-07 MaxDP=6.38D-06 DE=-1.32D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213875577487897 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213875577487897 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-02-0.110D-01 0.231D-01-0.359D-01 0.196D-01 0.116D-01 Coeff-Com: -0.594D-01 0.210D+00-0.727D+00 0.157D+01 Coeff: 0.365D-02-0.110D-01 0.231D-01-0.359D-01 0.196D-01 0.116D-01 Coeff: -0.594D-01 0.210D+00-0.727D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=1.72D-06 DE=-9.13D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213875577476955 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213875577476955 IErMin=11 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 9.01D-14 BMatP= 9.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.604D-02-0.128D-01 0.202D-01-0.125D-01-0.396D-02 Coeff-Com: 0.282D-01-0.103D+00 0.367D+00-0.100D+01 0.172D+01 Coeff: -0.201D-02 0.604D-02-0.128D-01 0.202D-01-0.125D-01-0.396D-02 Coeff: 0.282D-01-0.103D+00 0.367D+00-0.100D+01 0.172D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=6.08D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213875577475733 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213875577475733 IErMin=12 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 6.00D-15 BMatP= 9.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-03-0.249D-02 0.529D-02-0.834D-02 0.505D-02 0.178D-02 Coeff-Com: -0.116D-01 0.419D-01-0.145D+00 0.413D+00-0.903D+00 0.160D+01 Coeff: 0.827D-03-0.249D-02 0.529D-02-0.834D-02 0.505D-02 0.178D-02 Coeff: -0.116D-01 0.419D-01-0.145D+00 0.413D+00-0.903D+00 0.160D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.20D-07 DE=-1.22D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213875577475790 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.213875577475733 IErMin=13 ErrMin= 2.65D-09 ErrMax= 2.65D-09 EMaxC= 1.00D-01 BMatC= 3.35D-16 BMatP= 6.00D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.111D-02-0.235D-02 0.367D-02-0.224D-02-0.688D-03 Coeff-Com: 0.483D-02-0.174D-01 0.599D-01-0.169D+00 0.384D+00-0.843D+00 Coeff-Com: 0.158D+01 Coeff: -0.367D-03 0.111D-02-0.235D-02 0.367D-02-0.224D-02-0.688D-03 Coeff: 0.483D-02-0.174D-01 0.599D-01-0.169D+00 0.384D+00-0.843D+00 Coeff: 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=2.50D-08 DE= 5.68D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.64D-09 MaxDP=2.50D-08 DE= 5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213875577476 A.U. after 14 cycles Convg = 0.3644D-08 -V/T = 1.0043 KE=-4.945142737960D+01 PE=-1.700130757383D+02 EE= 9.950566197125D+01 Leave Link 502 at Tue Nov 17 15:38:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:38:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213875577476 ONIOM: gridpoint 2 method: high system: model energy: -230.569944366426 ONIOM: gridpoint 3 method: low system: real energy: 0.394184627454 ONIOM: extrapolated energy = -230.389635316448 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1423) and UGrDif(L=0.2150) is 99.65 degs Angle of Force (L=0.1940) and UGrDif(L=0.2150) is 9.28 degs Angle of Force (L=0.1940) and DerCp (L=0.1423) is 90.36 degs Conical Intersection: SCoef= 0.00419499 EDif= -0.00045095 (' Scaled Projected Gradient of iVec State. ') -0.0000066669 0.0000590705 -0.0000607592 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001584282 -0.0000397817 0.0000736929 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002092878 0.0002481921 0.0003502378 -0.0001989005 -0.0003714617 -0.0003270844 0.0000659361 0.0004097154 -0.0004508566 0.0001847299 -0.0000759439 0.0001384954 0.0000366996 0.0000400655 -0.0000606925 0.0001430146 -0.0000770629 0.0002270471 0.0000537873 -0.0000108654 -0.0000125031 -0.0000369527 -0.0000782798 -0.0000094765 0.0000218448 -0.0000062024 -0.0000013933 0.0001042237 -0.0000974458 0.0001332925 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:38:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006667 -0.000059071 0.000060759 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000158428 0.000039782 -0.000073693 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000209288 -0.000248192 -0.000350238 32 6 0.000198900 0.000371462 0.000327084 33 6 -0.000065936 -0.000409715 0.000450857 34 6 -0.000184730 0.000075944 -0.000138495 35 1 -0.000036700 -0.000040066 0.000060692 36 6 -0.000143015 0.000077063 -0.000227047 37 1 -0.000053787 0.000010865 0.000012503 38 6 0.000036953 0.000078280 0.000009477 39 1 -0.000021845 0.000006202 0.000001393 40 1 -0.000104224 0.000097446 -0.000133292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450857 RMS 0.000096629 Leave Link 716 at Tue Nov 17 15:38:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404424 RMS 0.000061633 Search for a local minimum. Step number 26 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 Eigenvalues --- 0.00393 0.00524 0.00529 0.00543 0.00754 Eigenvalues --- 0.00814 0.01016 0.01021 0.01289 0.01455 Eigenvalues --- 0.01652 0.01871 0.02067 0.02186 0.02277 Eigenvalues --- 0.02506 0.02950 0.03341 0.03581 0.03634 Eigenvalues --- 0.03691 0.03945 0.03990 0.04111 0.04525 Eigenvalues --- 0.04735 0.04936 0.04958 0.04989 0.05015 Eigenvalues --- 0.05097 0.05260 0.05588 0.05977 0.06507 Eigenvalues --- 0.06848 0.07378 0.07572 0.07652 0.07699 Eigenvalues --- 0.08048 0.08229 0.08294 0.08314 0.08407 Eigenvalues --- 0.08459 0.08595 0.08698 0.08746 0.09050 Eigenvalues --- 0.11798 0.11842 0.12020 0.12243 0.12287 Eigenvalues --- 0.12368 0.12504 0.13380 0.13518 0.15749 Eigenvalues --- 0.15909 0.16033 0.16629 0.17619 0.20387 Eigenvalues --- 0.21823 0.21834 0.21908 0.21927 0.22782 Eigenvalues --- 0.23316 0.23952 0.26249 0.29338 0.29934 Eigenvalues --- 0.30056 0.30352 0.30411 0.30569 0.30620 Eigenvalues --- 0.30676 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.34003 0.34706 0.35292 Eigenvalues --- 0.36482 0.36488 0.36540 0.36622 0.40189 Eigenvalues --- 0.43425 0.49994 0.62743 0.784271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 73.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087028 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87200 0.00000 0.00000 -0.00002 -0.00002 2.87198 R4 2.80338 -0.00002 0.00000 -0.00002 -0.00002 2.80337 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R8 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.87986 -0.00001 0.00000 0.00000 0.00000 2.87986 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88273 0.00000 0.00000 0.00000 0.00000 2.88273 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 R16 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R17 2.11933 0.00000 0.00000 0.00000 0.00000 2.11933 R18 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 R19 2.87475 0.00000 0.00000 0.00001 0.00001 2.87476 R20 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 R21 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 R22 2.87745 -0.00001 0.00000 0.00000 0.00000 2.87745 R23 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 R24 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 R25 2.87703 0.00000 0.00000 0.00001 0.00001 2.87704 R26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 R27 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 R28 2.87416 0.00000 0.00000 0.00002 0.00002 2.87418 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 R31 2.81171 0.00001 0.00000 0.00003 0.00003 2.81174 R32 2.77168 -0.00040 0.00000 -0.00060 -0.00060 2.77108 R33 2.74822 -0.00011 0.00000 -0.00039 -0.00039 2.74783 R34 2.63508 0.00030 0.00000 0.00029 0.00029 2.63537 R35 2.02928 0.00000 0.00000 0.00001 0.00001 2.02928 R36 2.74792 -0.00002 0.00000 -0.00018 -0.00018 2.74774 R37 2.03237 0.00000 0.00000 -0.00001 -0.00001 2.03237 R38 2.63587 -0.00001 0.00000 -0.00022 -0.00022 2.63565 R39 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02942 R40 2.77086 -0.00015 0.00000 -0.00010 -0.00010 2.77076 R41 2.03539 0.00002 0.00000 0.00001 0.00001 2.03540 A1 1.89603 0.00000 0.00000 0.00002 0.00002 1.89605 A2 1.88734 0.00000 0.00000 0.00005 0.00005 1.88739 A3 1.93052 0.00000 0.00000 0.00003 0.00003 1.93055 A4 1.97989 -0.00001 0.00000 0.00001 0.00001 1.97990 A5 1.98210 -0.00002 0.00000 0.00003 0.00003 1.98213 A6 1.78453 0.00003 0.00000 -0.00014 -0.00014 1.78439 A7 1.88851 -0.00002 0.00000 -0.00005 -0.00005 1.88846 A8 1.94200 -0.00001 0.00000 0.00014 0.00014 1.94214 A9 1.88405 0.00005 0.00000 -0.00022 -0.00022 1.88382 A10 1.88342 0.00001 0.00000 0.00002 0.00002 1.88344 A11 1.91308 0.00000 0.00000 0.00003 0.00003 1.91311 A12 1.95184 -0.00002 0.00000 0.00008 0.00008 1.95192 A13 1.87012 0.00000 0.00000 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2.70993 D84 -1.52319 0.00000 0.00000 -0.00052 -0.00052 -1.52371 D85 -1.44380 0.00001 0.00000 -0.00027 -0.00027 -1.44407 D86 0.65765 0.00000 0.00000 -0.00036 -0.00036 0.65729 D87 2.70726 0.00001 0.00000 -0.00043 -0.00043 2.70683 D88 1.38071 0.00001 0.00000 -0.00014 -0.00014 1.38057 D89 -1.67046 -0.00003 0.00000 0.00107 0.00107 -1.66939 D90 -0.72845 0.00001 0.00000 -0.00031 -0.00031 -0.72876 D91 2.50357 -0.00002 0.00000 0.00090 0.00089 2.50447 D92 -2.85774 0.00002 0.00000 -0.00021 -0.00021 -2.85795 D93 0.37428 -0.00001 0.00000 0.00099 0.00099 0.37528 D94 2.50210 0.00015 0.00000 0.00193 0.00193 2.50403 D95 -0.57590 0.00012 0.00000 0.00258 0.00258 -0.57332 D96 -0.73052 0.00019 0.00000 0.00069 0.00068 -0.72984 D97 2.47467 0.00016 0.00000 0.00133 0.00133 2.47600 D98 -1.98361 -0.00016 0.00000 -0.00163 -0.00163 -1.98524 D99 0.12152 0.00000 0.00000 -0.00171 -0.00171 0.11981 D100 1.24952 -0.00019 0.00000 -0.00038 -0.00038 1.24914 D101 -2.92854 -0.00004 0.00000 -0.00046 -0.00046 -2.92900 D102 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Maximum Force 0.000404 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004737 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-1.243321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:38:53 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403365 1.590998 1.918711 2 1 0 -0.603143 0.526897 1.617090 3 1 0 -1.146149 1.885719 2.710196 4 6 0 -0.472838 2.457212 0.671877 5 1 0 -0.584052 3.526512 0.993694 6 1 0 -1.362617 2.192237 0.040856 7 6 0 0.837178 2.285901 -0.093183 8 1 0 1.143079 1.211005 0.011180 9 1 0 0.681492 2.480409 -1.186820 10 6 0 1.991531 3.130412 0.432852 11 1 0 1.976391 3.133213 1.557367 12 1 0 1.846747 4.194117 0.107473 13 6 0 3.342229 2.616431 -0.055522 14 1 0 3.468432 2.935258 -1.123233 15 1 0 3.352652 1.494449 -0.056318 16 6 0 4.546712 3.148493 0.722977 17 1 0 5.441133 3.145406 0.046389 18 1 0 4.369161 4.221969 0.995753 19 6 0 4.869610 2.342185 1.971907 20 1 0 3.912136 1.902710 2.365851 21 1 0 5.546950 1.483537 1.721963 22 6 0 5.497543 3.185714 3.073140 23 1 0 6.553830 3.473228 2.829106 24 1 0 4.903058 4.135959 3.130661 25 6 0 5.392986 2.507245 4.432056 26 1 0 5.760476 1.453755 4.312572 27 1 0 6.013893 2.996388 5.229140 28 6 0 3.925837 2.410502 4.821163 29 1 0 3.730150 1.515941 5.474191 30 1 0 3.618841 3.336280 5.380042 31 6 0 3.229121 2.349405 3.507876 32 6 0 3.191603 1.081072 2.772872 33 6 0 2.694633 3.564308 2.913988 34 6 0 2.009805 0.821782 2.079352 35 1 0 4.010439 0.388993 2.833627 36 6 0 1.416560 2.911564 3.147841 37 1 0 2.899894 4.516835 3.369204 38 6 0 1.009360 1.758126 2.339401 39 1 0 1.866321 -0.040499 1.455498 40 1 0 0.723860 3.327649 3.859988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123921 0.000000 3 H 1.124738 1.826509 0.000000 4 C 1.519785 2.153259 2.221417 0.000000 5 H 2.152794 3.063769 2.440192 1.122202 0.000000 6 H 2.192713 2.415506 2.695586 1.122544 1.815036 7 C 2.463647 2.844935 3.457263 1.526699 2.177226 8 H 2.484866 2.469057 3.602845 2.144934 3.051211 9 H 3.407681 3.650809 4.345188 2.188098 2.729574 10 C 3.211402 3.861741 4.071927 2.565823 2.665533 11 H 2.858712 3.667485 3.554646 2.690686 2.651090 12 H 3.888421 4.661481 4.589150 2.952265 2.672053 13 C 4.356442 4.767573 5.322469 3.887056 4.164707 14 H 5.104045 5.466928 6.090244 4.357128 4.610161 15 H 4.244729 4.402813 5.295838 4.011428 4.552959 16 C 5.325301 5.847496 6.160544 5.067185 5.151788 17 H 6.330871 6.771777 7.216298 5.986644 6.111094 18 H 5.527283 6.226027 6.230250 5.163740 5.001797 19 C 5.326479 5.776867 6.078058 5.499552 5.665859 20 H 4.349787 4.779252 5.070021 4.733394 4.973455 21 H 5.954537 6.224934 6.777605 6.187777 6.503331 22 C 6.220655 6.812324 6.779407 6.476282 6.436306 23 H 7.264583 7.834035 7.862824 7.420242 7.370273 24 H 6.008642 6.755330 6.467865 6.145248 5.920002 25 C 6.383893 6.913709 6.790536 6.967735 6.970381 26 H 6.613800 6.972829 7.103216 7.288059 7.454147 27 H 7.356308 7.932872 7.671040 7.945881 7.858302 28 C 5.276155 5.858815 5.518752 6.047074 6.019477 29 H 5.452800 5.884970 5.617357 6.450839 6.536788 30 H 5.586141 6.314871 5.651313 6.299319 6.077874 31 C 4.036778 4.645735 4.471497 4.664655 4.716670 32 C 3.730069 4.005377 4.412197 4.442530 4.837481 33 C 3.805539 4.667241 4.196522 4.035542 3.799833 34 C 2.537891 2.669858 3.389686 3.289246 3.901578 35 H 4.665142 4.773271 5.370831 5.389848 5.859925 36 C 2.562574 3.479804 2.794883 3.147484 3.003491 37 H 4.644994 5.591134 4.871090 4.784657 4.331474 38 C 1.483477 2.153561 2.190887 2.338006 2.734425 39 H 2.833341 2.538957 3.789400 3.510597 4.352144 40 H 2.838160 3.825669 2.626427 3.514797 3.156869 6 7 8 9 10 6 H 0.000000 7 C 2.205864 0.000000 8 H 2.691135 1.122438 0.000000 9 H 2.401794 1.121656 1.805451 0.000000 10 C 3.504874 1.523956 2.140514 2.182211 0.000000 11 H 3.786055 2.177168 2.603841 3.103785 1.124621 12 H 3.783117 2.168128 3.066493 2.443319 1.121741 13 C 4.724913 2.527044 2.610735 2.894454 1.525474 14 H 5.024562 2.899339 3.109214 2.824530 2.154233 15 H 4.767610 2.637302 2.228701 3.063535 2.183646 16 C 6.024938 3.894974 3.980607 4.362749 2.571662 17 H 6.870194 4.685577 4.713429 4.961573 3.471214 18 H 6.155072 4.172414 4.521382 4.625533 2.676093 19 C 6.526262 4.530814 4.360167 5.247571 3.357578 20 H 5.771693 3.955888 3.700083 4.836555 2.988722 21 H 7.146362 5.110822 4.732350 5.755646 4.124925 22 C 7.565945 5.705635 5.677714 6.468312 4.389339 23 H 8.490312 6.529137 6.506503 7.183154 5.164700 24 H 7.251457 5.508835 5.694204 6.261239 4.094666 25 C 8.063499 6.425120 6.267862 7.332848 5.286952 26 H 8.338547 6.658980 6.315162 7.556019 5.662893 27 H 9.054161 7.458572 7.357957 8.358545 6.261129 28 C 7.132090 5.805699 5.684934 6.828362 4.849442 29 H 7.477618 6.321217 6.052307 7.388747 5.571752 30 H 7.391256 6.228735 6.282586 7.244599 5.212026 31 C 5.755778 4.323546 4.227814 5.343009 3.405491 32 C 5.425819 3.899898 3.440971 4.892644 3.334016 33 C 5.157397 3.758663 4.046190 4.695125 2.615083 34 C 4.172150 2.870298 2.275971 3.896580 2.835678 35 H 6.318305 4.715300 4.106539 5.623157 4.165943 36 C 4.230202 3.351324 3.578454 4.417635 2.783819 37 H 5.886480 4.606516 5.029040 5.461291 3.371863 38 C 3.331371 2.495128 2.395379 3.614337 2.546127 39 H 4.172811 2.978201 2.043379 3.839354 3.334090 40 H 4.497590 4.089700 4.412398 5.117606 3.659394 11 12 13 14 15 11 H 0.000000 12 H 1.801255 0.000000 13 C 2.175773 2.179937 0.000000 14 H 3.074247 2.393580 1.121421 0.000000 15 H 2.680227 3.095606 1.122031 1.796564 0.000000 16 C 2.702404 2.960064 1.529682 2.148638 2.183790 17 H 3.779900 3.744747 2.166932 2.302982 2.664200 18 H 2.688149 2.674395 2.176584 2.637620 3.095077 19 C 3.027918 4.005430 2.553149 3.448903 2.670864 20 H 2.432055 3.823172 2.587902 3.665615 2.519246 21 H 3.936676 4.862646 3.050196 3.810889 2.824420 22 C 3.833906 4.810444 3.841612 4.667930 4.153847 23 H 4.762969 5.484851 4.401085 5.042824 4.742233 24 H 3.470754 4.299312 3.859652 4.647090 4.420200 25 C 4.508746 5.841520 4.935167 5.894772 5.033310 26 H 4.973031 6.364725 5.126400 6.082458 4.988635 27 H 5.459126 6.710524 5.933785 6.843665 6.105251 28 C 3.869756 5.451860 4.915797 5.985018 4.995749 29 H 4.586148 6.286613 5.651486 6.753441 5.543420 30 H 4.165540 5.628161 5.489996 6.517364 5.746061 31 C 2.447074 4.108121 3.575178 4.674149 3.667381 32 C 2.676840 4.313240 3.221774 4.323688 2.863762 33 C 1.594408 2.998683 3.183683 4.158560 3.679677 34 C 2.369873 3.909928 3.090923 4.104988 2.610901 35 H 3.646495 5.156786 3.708795 4.736452 3.163305 36 C 1.700630 3.327738 3.749245 4.738440 4.002911 37 H 2.459679 3.442696 3.941566 4.796521 4.590643 38 C 1.854074 3.408339 3.451757 4.407099 3.361549 39 H 3.177253 4.444044 3.394225 4.251088 2.617410 40 H 2.628441 4.011610 4.763708 5.702556 5.060496 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121731 1.791481 0.000000 19 C 1.521257 2.163198 2.176445 0.000000 20 H 2.157242 3.043358 2.732215 1.124760 0.000000 21 H 2.184154 2.362320 3.068156 1.121846 1.806354 22 C 2.535495 3.027545 2.581203 1.522680 2.158674 23 H 2.927414 3.014809 2.948656 2.202418 3.108002 24 H 2.626598 3.283817 2.202334 2.135756 2.560129 25 C 3.858062 4.432115 3.974502 2.520614 2.612964 26 H 4.150971 4.600434 4.538728 2.657379 2.721699 27 H 4.741441 5.216433 4.704121 3.513820 3.716441 28 C 4.210136 5.063070 4.255785 3.002271 2.507309 29 H 5.089798 5.919769 5.271369 3.774526 3.137593 30 H 4.752312 5.639596 4.535352 3.764045 3.350597 31 C 3.182805 4.184317 3.334208 2.247323 1.403662 32 C 3.211327 4.093357 3.796054 2.246699 1.166157 33 C 2.898901 3.992726 2.629864 2.666763 2.131590 34 C 3.699897 4.615862 4.278085 3.240626 2.206661 35 H 3.515291 4.172936 4.265930 2.301237 1.587393 36 C 3.966604 5.086341 3.881557 3.691960 2.803069 37 H 3.403952 4.402251 2.806949 3.249820 2.977415 38 C 4.130231 5.179099 4.377690 3.921442 2.906495 39 H 4.229746 4.991479 4.964293 3.868282 2.964821 40 H 4.948448 6.068725 4.721427 4.660820 3.798421 21 22 23 24 25 21 H 0.000000 22 C 2.173828 0.000000 23 H 2.489667 1.121588 0.000000 24 H 3.071542 1.122357 1.804216 0.000000 25 C 2.901084 1.522466 2.202301 2.141580 0.000000 26 H 2.599565 2.145928 2.628375 3.053899 1.122126 27 H 3.847992 2.225038 2.505808 2.633664 1.122555 28 C 3.618330 2.475237 3.464682 2.605755 1.520950 29 H 4.169056 3.417143 4.335968 3.705717 2.198580 30 H 4.531204 2.978924 3.891040 2.710796 2.175677 31 C 3.051483 2.456450 3.574549 2.477122 2.358248 32 C 2.610373 3.136405 4.126759 3.519861 3.103698 33 C 3.726425 2.832837 3.861204 2.291478 3.271546 34 C 3.616220 4.328984 5.314175 4.523266 4.452181 35 H 2.189678 3.176554 3.997670 3.863256 2.992224 36 C 4.597011 4.090863 5.177702 3.695281 4.198171 37 H 4.349852 2.933823 3.838238 2.052958 3.373961 38 C 4.587631 4.766568 5.824305 4.630450 4.914932 39 H 3.992584 5.119667 6.017127 5.428696 5.271457 40 H 5.588748 4.840178 5.922201 4.318678 4.775046 26 27 28 29 30 26 H 0.000000 27 H 1.812190 0.000000 28 C 2.130711 2.206736 0.000000 29 H 2.339968 2.732628 1.124713 0.000000 30 H 3.044667 2.423752 1.124126 1.826168 0.000000 31 C 2.803121 3.337109 1.487908 2.193648 2.151932 32 C 3.018058 4.203213 2.549898 2.788596 3.473591 33 C 3.976162 4.086556 2.546458 3.438422 2.643403 34 C 4.410691 5.539205 3.703071 3.868640 4.450422 35 H 2.526584 4.068270 2.836187 2.884641 3.914599 36 C 4.727728 5.047224 3.057375 3.565441 3.164356 37 H 4.295967 3.932952 2.756335 3.758412 2.440095 38 C 5.153557 5.910096 3.884659 4.157916 4.306444 39 H 5.055701 6.376943 4.645074 4.695345 5.465895 40 H 5.392941 5.474373 3.466652 3.863382 3.269794 31 32 33 34 35 31 C 0.000000 32 C 1.466392 0.000000 33 C 1.454087 2.536406 0.000000 34 C 2.420959 1.394578 2.947381 0.000000 35 H 2.215465 1.073851 3.438085 2.181461 0.000000 36 C 1.931586 2.577223 1.454040 2.420908 3.631845 37 H 2.196673 3.499310 1.075482 4.013651 4.308043 38 C 2.577262 2.325615 2.536255 1.394724 3.335455 39 H 3.432363 2.179397 3.975919 1.073923 2.584752 40 H 2.712430 3.509799 2.198834 3.332220 4.526667 36 37 38 39 40 36 C 0.000000 37 H 2.196856 0.000000 38 C 1.466222 3.499298 0.000000 39 H 3.432344 5.049736 2.179614 0.000000 40 H 1.077087 2.527876 2.203883 4.293159 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0319895 0.4762674 0.3874676 Leave Link 202 at Tue Nov 17 15:38:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:38:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 588.751477537 ECS= 6.775688607 EG= 0.771299867 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 596.298466011 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.7383175196 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 Leave Link 301 at Tue Nov 17 15:38:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:38:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:38:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:38:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.394187975667819 DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.394187975667819 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.42D-05 MaxDP=3.23D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.394183612955544 Delta-E= -0.000004362712 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.394183612955544 IErMin= 2 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D+00 0.154D+01 Coeff: -0.539D+00 0.154D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.53D-04 DE=-4.36D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.394182512697853 Delta-E= -0.000001100258 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.394182512697853 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D+00-0.776D+00 0.155D+01 Coeff: 0.227D+00-0.776D+00 0.155D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=7.91D-05 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.394182413650697 Delta-E= -0.000000099047 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.394182413650697 IErMin= 4 ErrMin= 4.76D-06 ErrMax= 4.76D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 9.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.408D+00-0.100D+01 0.171D+01 Coeff: -0.114D+00 0.408D+00-0.100D+01 0.171D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=5.02D-05 DE=-9.90D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.394182390875471 Delta-E= -0.000000022775 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.394182390875471 IErMin= 5 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.514D-01-0.555D-01-0.429D+00 0.145D+01 Coeff: -0.158D-01 0.514D-01-0.555D-01-0.429D+00 0.145D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=3.54D-05 DE=-2.28D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.394182381570772 Delta-E= -0.000000009305 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.394182381570772 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 4.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.509D-01 0.125D+00-0.984D-01-0.738D+00 0.175D+01 Coeff: 0.141D-01-0.509D-01 0.125D+00-0.984D-01-0.738D+00 0.175D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=3.32D-05 DE=-9.30D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.394182376157687 Delta-E= -0.000000005413 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.394182376157687 IErMin= 7 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 9.67D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.211D-01-0.509D-01 0.147D+00-0.212D+00-0.523D+00 Coeff-Com: 0.162D+01 Coeff: -0.589D-02 0.211D-01-0.509D-01 0.147D+00-0.212D+00-0.523D+00 Coeff: 0.162D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.54D-05 DE=-5.41D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.394182373581771 Delta-E= -0.000000002576 Rises=F Damp=F DIIS: error= 7.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.394182373581771 IErMin= 8 ErrMin= 7.49D-07 ErrMax= 7.49D-07 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 9.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02 0.921D-02-0.236D-01 0.524D-01-0.155D-01-0.133D+00 Coeff-Com: -0.295D+00 0.141D+01 Coeff: -0.253D-02 0.921D-02-0.236D-01 0.524D-01-0.155D-01-0.133D+00 Coeff: -0.295D+00 0.141D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=1.71D-05 DE=-2.58D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.394182372566434 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.394182372566434 IErMin= 9 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 4.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.910D-02-0.229D-01 0.344D-01 0.422D-02 0.403D-01 Coeff-Com: -0.252D+00-0.315D+00 0.150D+01 Coeff: -0.252D-02 0.910D-02-0.229D-01 0.344D-01 0.422D-02 0.403D-01 Coeff: -0.252D+00-0.315D+00 0.150D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=1.35D-05 DE=-1.02D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.394182372087585 Delta-E= -0.000000000479 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.394182372087585 IErMin=10 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 8.88D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.511D-02-0.120D-01 0.146D-01 0.130D-02 0.187D-01 Coeff-Com: 0.105D-01-0.273D+00-0.172D+00 0.141D+01 Coeff: -0.140D-02 0.511D-02-0.120D-01 0.146D-01 0.130D-02 0.187D-01 Coeff: 0.105D-01-0.273D+00-0.172D+00 0.141D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=8.65D-06 DE=-4.79D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.394182371897045 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.394182371897045 IErMin=11 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 8.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.981D-03-0.159D-02 0.221D-03-0.283D-02 0.235D-01 Coeff-Com: -0.380D-02 0.608D-02-0.240D+00-0.137D+00 0.135D+01 Coeff: -0.282D-03 0.981D-03-0.159D-02 0.221D-03-0.283D-02 0.235D-01 Coeff: -0.380D-02 0.608D-02-0.240D+00-0.137D+00 0.135D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=4.92D-06 DE=-1.91D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.394182371834859 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.394182371834859 IErMin=12 ErrMin= 6.52D-08 ErrMax= 6.52D-08 EMaxC= 1.00D-01 BMatC= 8.76D-13 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04-0.549D-05 0.373D-03-0.149D-02-0.307D-02 0.114D-01 Coeff-Com: 0.636D-02-0.171D-01 0.218D-01-0.180D+00-0.131D+00 0.129D+01 Coeff: -0.217D-04-0.549D-05 0.373D-03-0.149D-02-0.307D-02 0.114D-01 Coeff: 0.636D-02-0.171D-01 0.218D-01-0.180D+00-0.131D+00 0.129D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=2.40D-06 DE=-6.22D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.394182371820193 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.394182371820193 IErMin=13 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 8.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04 0.264D-03-0.529D-03 0.942D-03-0.219D-02 0.290D-02 Coeff-Com: 0.794D-03 0.191D-02-0.265D-02 0.206D-01-0.124D+00-0.152D+00 Coeff-Com: 0.125D+01 Coeff: -0.792D-04 0.264D-03-0.529D-03 0.942D-03-0.219D-02 0.290D-02 Coeff: 0.794D-03 0.191D-02-0.265D-02 0.206D-01-0.124D+00-0.152D+00 Coeff: 0.125D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=9.37D-07 DE=-1.47D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.394182371820193 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.394182371820193 IErMin=14 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 3.37D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-04-0.259D-03 0.565D-03-0.621D-03-0.609D-03 0.108D-04 Coeff-Com: 0.299D-02-0.652D-03 0.212D-02-0.831D-03 0.156D-01-0.584D-01 Coeff-Com: -0.296D+00 0.134D+01 Coeff: 0.778D-04-0.259D-03 0.565D-03-0.621D-03-0.609D-03 0.108D-04 Coeff: 0.299D-02-0.652D-03 0.212D-02-0.831D-03 0.156D-01-0.584D-01 Coeff: -0.296D+00 0.134D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.97D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.394182371819511 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.394182371819511 IErMin=15 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 6.04D-15 BMatP= 3.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.449D-04-0.970D-04 0.715D-04 0.209D-03-0.191D-03 Coeff-Com: -0.101D-02 0.164D-02-0.282D-03-0.109D-03-0.355D-02 0.136D-01 Coeff-Com: 0.472D-01-0.586D+00 0.153D+01 Coeff: -0.137D-04 0.449D-04-0.970D-04 0.715D-04 0.209D-03-0.191D-03 Coeff: -0.101D-02 0.164D-02-0.282D-03-0.109D-03-0.355D-02 0.136D-01 Coeff: 0.472D-01-0.586D+00 0.153D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=1.56D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.67D-09 MaxDP=1.56D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.394182371820 A.U. after 16 cycles Convg = 0.7667D-08 -V/T = 1.0027 KE=-1.445496381928D+02 PE=-1.162969709966D+03 EE= 6.241752130108D+02 Leave Link 502 at Tue Nov 17 15:38:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:38:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:38:58 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8011763250 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:38:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.730D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:38:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:38:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.907572214534 Leave Link 401 at Tue Nov 17 15:39:00 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:39:01 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV -0.000001 TOTAL -230.570199 ITN= 1 MaxIt= 64 E= -230.5701972709 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702048592 DE=-7.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702105248 DE=-5.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702133405 DE=-2.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702150569 DE=-1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702159985 DE=-9.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702165449 DE=-5.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702168485 DE=-3.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702170216 DE=-1.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702171180 DE=-9.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702171724 DE=-5.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702172025 DE=-3.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702172193 DE=-1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702172284 DE=-9.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703724919 ( 9) 0.8652993 ( 22)-0.2413428 ( 20) 0.1974963 ( 64)-0.1463369 ( 1) 0.1421962 ( 38) 0.1037552 ( 2)-0.1030658 ( 23)-0.0982388 ( 6) 0.0971967 ( 78) 0.0798914 ( 21)-0.0765773 ( 152)-0.0761504 ( 7)-0.0749346 ( 131) 0.0718285 ( 68)-0.0666908 ( 53) 0.0663535 ( 96) 0.0510910 ( 45)-0.0465784 ( 19) 0.0428004 ( 14)-0.0412748 ( 106)-0.0409924 ( 109) 0.0404570 ( 26)-0.0396450 ( 5) 0.0375501 ( 81) 0.0348482 ( 48) 0.0316326 ( 128)-0.0313757 ( 43) 0.0308140 ( 77)-0.0295881 ( 108) 0.0286188 ( 13)-0.0277250 ( 154)-0.0256419 ( 4)-0.0254247 ( 166)-0.0251487 ( 105) 0.0241667 ( 56) 0.0241562 ( 11)-0.0235225 ( 46)-0.0228403 ( 168) 0.0218640 ( 66)-0.0206407 ( 36)-0.0201791 ( 75)-0.0193784 ( 100) 0.0185601 ( 169) 0.0180584 ( 47) 0.0180443 ( 116)-0.0171506 ( 156) 0.0169832 ( 134)-0.0166229 ( 86)-0.0164143 ( 33)-0.0161962 ( ( 2) EIGENVALUE -230.5702172334 ( 1) 0.8454850 ( 14)-0.2457620 ( 5) 0.2242393 ( 13)-0.1654604 ( 4)-0.1510730 ( 9)-0.1454737 ( 11)-0.1402047 ( 47) 0.1073492 ( 52) 0.0847169 ( 17)-0.0743324 ( 30)-0.0692411 ( 69)-0.0664098 ( 101)-0.0653116 ( 28)-0.0629710 ( 41)-0.0543469 ( 73) 0.0513927 ( 37)-0.0498910 ( 67) 0.0421405 ( 22) 0.0403652 ( 58)-0.0385191 ( 125) 0.0371300 ( 59)-0.0355773 ( 49) 0.0348799 ( 57)-0.0343647 ( 32) 0.0341696 ( 80)-0.0333916 ( 20)-0.0333460 ( 88) 0.0330525 ( 24)-0.0306028 ( 65)-0.0296357 ( 29)-0.0291409 ( 91)-0.0268636 ( 55)-0.0259622 ( 64) 0.0246472 ( 3)-0.0243078 ( 12)-0.0241529 ( 63)-0.0234062 ( 112)-0.0232613 ( 162) 0.0230023 ( 160) 0.0225643 ( 123) 0.0220478 ( 115) 0.0212832 ( 71) 0.0212436 ( 158) 0.0209778 ( 40)-0.0207886 ( 25)-0.0203686 ( 146) 0.0203294 ( 60)-0.0199757 ( 144)-0.0197514 ( 137) 0.0193226 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193775D+01 2 -0.195473D-02 0.181462D+01 3 -0.210034D-02 -0.769788D-01 0.174392D+01 4 -0.153338D-01 0.339840D+00 0.104021D+00 0.150997D+00 5 0.637603D-01 0.334367D+00 0.396769D+00 0.489407D-01 0.280301D+00 6 -0.597702D-03 0.326460D-01 -0.649749D-01 0.749568D-03 0.315498D-01 6 6 0.724224D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191928D+01 2 0.195471D-02 0.998753D+00 3 0.210039D-02 0.769788D-01 0.183065D+01 4 0.153339D-01 -0.339840D+00 -0.104021D+00 0.139283D+00 5 -0.637604D-01 -0.334367D+00 -0.396769D+00 -0.489407D-01 0.101925D+01 6 0.597686D-03 -0.326459D-01 0.649749D-01 -0.749531D-03 -0.315498D-01 6 6 0.927899D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192851D+01 2 -0.887090D-08 0.140668D+01 3 0.239024D-07 -0.254072D-07 0.178728D+01 4 0.345956D-07 0.230448D-07 0.708872D-07 0.145140D+00 5 -0.337500D-07 -0.160482D-06 0.114172D-06 -0.150449D-08 0.649774D+00 6 -0.787122D-08 0.202645D-07 -0.772801D-08 0.182264D-07 0.156721D-07 6 6 0.826062D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:44:04 2009, MaxMem= 104857600 cpu: 302.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:44:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:44:05 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0001553 Derivative Coupling 0.0018925807 0.0055771469 -0.0080807817 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0046232740 0.0023210091 -0.0009346558 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008348525 -0.0537227816 -0.0073027735 0.0303073966 0.0259919963 0.0283373478 -0.0423542966 0.0256246729 -0.0242849021 -0.0467978246 0.0116817744 -0.0081068226 -0.0031493086 -0.0039721605 0.0041800755 0.0512382999 0.0389358861 0.0390922898 -0.0028209388 0.0006248526 -0.0007770688 0.0173930314 -0.0484144864 -0.0268243048 -0.0009018782 0.0003246817 -0.0001472045 -0.0010186403 -0.0049725915 0.0048488007 Unscaled Gradient Difference 0.0008232507 -0.0005827521 -0.0058049184 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0235425245 -0.0075455442 0.0116110275 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0996650488 0.0721101495 0.0548146040 -0.0209299652 -0.0425875697 -0.0453158287 0.0694090881 0.0508858591 -0.0781363187 0.0259945379 -0.0244639822 0.0120711380 0.0063254553 0.0053988252 -0.0138871534 0.0417121979 -0.0466077171 0.0577143207 0.0017398189 -0.0020075975 -0.0008730047 -0.0165029199 0.0102457382 -0.0080912495 0.0006669757 0.0000544485 0.0003163778 0.0139691338 -0.0148998579 0.0155810053 Gradient of iOther State 0.0004369105 0.0016537973 -0.0017279442 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008196725 0.0013472534 -0.0013124870 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0096095846 -0.0217678320 -0.0072082143 0.0103685254 0.0111795214 0.0121267884 -0.0184354697 0.0024792978 0.0004842852 -0.0155140660 0.0056103483 -0.0033169265 -0.0014629737 -0.0016045820 0.0024618805 0.0105100919 0.0152484066 0.0055681780 -0.0009243519 0.0003669059 -0.0001564374 0.0064678228 -0.0145740399 -0.0067774735 -0.0003040270 0.0000852594 -0.0000732694 -0.0015717193 -0.0000243361 -0.0000683799 Gradient of iVec State. 0.0012601612 0.0010710452 -0.0075328626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0227228519 -0.0061982908 0.0102985405 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0900554642 0.0503423176 0.0476063897 -0.0105614398 -0.0314080483 -0.0331890403 0.0509736184 0.0533651569 -0.0776520335 0.0104804719 -0.0188536338 0.0087542115 0.0048624816 0.0037942432 -0.0114252729 0.0522222898 -0.0313593104 0.0632824987 0.0008154670 -0.0016406916 -0.0010294420 -0.0100350972 -0.0043283017 -0.0148687230 0.0003629486 0.0001397079 0.0002431085 0.0123974145 -0.0149241940 0.0155126254 The angle between DerCp and UGrDif has cos=-0.214 and it is: 1.787 rad or :102.36 degrees. The length**2 of DerCp is:0.0200 and GrDif is:0.0468 But the length of DerCp is:0.1415 and GrDif is:0.2163 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1415) and UGrDif(L=0.2163) is 102.36 degs Angle of Force (L=0.1916) and UGrDif(L=0.2163) is 11.68 degs Angle of Force (L=0.1916) and DerCp (L=0.1415) is 90.68 degs Projected Gradient of iVec State. -0.0000170110 0.0000354328 -0.0000034814 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000804312 -0.0000076504 0.0000329678 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000763611 0.0000257099 -0.0000459082 -0.0000833772 -0.0000829517 -0.0000479447 -0.0000819953 0.0000412393 0.0000040679 0.0000347675 0.0000518670 0.0000827392 0.0000103703 0.0000130553 -0.0000060536 0.0000333036 -0.0000189979 -0.0000094658 0.0000290514 0.0000043633 -0.0000199795 0.0000505372 -0.0000412678 -0.0000101131 0.0000111167 -0.0000007104 -0.0000024698 0.0000173070 -0.0000200894 0.0000256413 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00008 Leave Link 1003 at Tue Nov 17 15:45:25 2009, MaxMem= 104857600 cpu: 80.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.090055464 RMS 0.017486774 Leave Link 716 at Tue Nov 17 15:45:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:45:26 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.449244473 ECS= 2.211820735 EG= 0.230209154 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.891274362 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1756961971 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 Leave Link 301 at Tue Nov 17 15:45:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213671039817697 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213671039817697 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 6.07D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.45D-05 MaxDP=3.30D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213668561034353 Delta-E= -0.000002478783 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213668561034353 IErMin= 2 ErrMin= 6.26D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D+00 0.163D+01 Coeff: -0.633D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=2.72D-04 DE=-2.48D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213667863454120 Delta-E= -0.000000697580 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213667863454120 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00-0.849D+00 0.156D+01 Coeff: 0.285D+00-0.849D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=7.10D-05 DE=-6.98D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213667826372316 Delta-E= -0.000000037082 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213667826372316 IErMin= 4 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D+00 0.537D+00-0.112D+01 0.176D+01 Coeff: -0.176D+00 0.537D+00-0.112D+01 0.176D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=2.06D-05 DE=-3.71D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213667822303677 Delta-E= -0.000000004069 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213667822303677 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.346D+00 0.737D+00-0.137D+01 0.186D+01 Coeff: 0.113D+00-0.346D+00 0.737D+00-0.137D+01 0.186D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.53D-05 DE=-4.07D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213667820778596 Delta-E= -0.000000001525 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213667820778596 IErMin= 6 ErrMin= 9.45D-07 ErrMax= 9.45D-07 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-01 0.227D+00-0.498D+00 0.104D+01-0.220D+01 0.251D+01 Coeff: -0.739D-01 0.227D+00-0.498D+00 0.104D+01-0.220D+01 0.251D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=1.96D-05 DE=-1.53D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213667819518165 Delta-E= -0.000000001260 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213667819518165 IErMin= 7 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-01-0.951D-01 0.217D+00-0.527D+00 0.151D+01-0.269D+01 Coeff-Com: 0.255D+01 Coeff: 0.306D-01-0.951D-01 0.217D+00-0.527D+00 0.151D+01-0.269D+01 Coeff: 0.255D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=1.93D-05 DE=-1.26D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213667818769395 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213667818769395 IErMin= 8 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.492D-01-0.109D+00 0.232D+00-0.527D+00 0.958D+00 Coeff-Com: -0.168D+01 0.209D+01 Coeff: -0.159D-01 0.492D-01-0.109D+00 0.232D+00-0.527D+00 0.958D+00 Coeff: -0.168D+01 0.209D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.38D-05 DE=-7.49D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213667818536806 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213667818536806 IErMin= 9 ErrMin= 8.63D-08 ErrMax= 8.63D-08 EMaxC= 1.00D-01 BMatC= 8.77D-13 BMatP= 4.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.522D-02-0.130D-01 0.345D-01-0.974D-01 0.182D+00 Coeff-Com: -0.695D-01-0.406D+00 0.137D+01 Coeff: -0.161D-02 0.522D-02-0.130D-01 0.345D-01-0.974D-01 0.182D+00 Coeff: -0.695D-01-0.406D+00 0.137D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.53D-07 MaxDP=3.04D-06 DE=-2.33D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213667818520065 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213667818520065 IErMin=10 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 8.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.344D-02 0.773D-02-0.154D-01 0.232D-01-0.367D-01 Coeff-Com: 0.846D-02 0.814D-01-0.492D+00 0.143D+01 Coeff: 0.109D-02-0.344D-02 0.773D-02-0.154D-01 0.232D-01-0.367D-01 Coeff: 0.846D-02 0.814D-01-0.492D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.04D-06 DE=-1.67D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213667818518331 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.00D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213667818518331 IErMin=11 ErrMin= 9.00D-09 ErrMax= 9.00D-09 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-04 0.268D-03-0.812D-03 0.224D-02-0.546D-02 0.145D-01 Coeff-Com: -0.280D-02-0.325D-01 0.131D+00-0.555D+00 0.145D+01 Coeff: -0.693D-04 0.268D-03-0.812D-03 0.224D-02-0.546D-02 0.145D-01 Coeff: -0.280D-02-0.325D-01 0.131D+00-0.555D+00 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=1.99D-07 DE=-1.73D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213667818518289 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.21D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213667818518289 IErMin=12 ErrMin= 2.21D-09 ErrMax= 2.21D-09 EMaxC= 1.00D-01 BMatC= 6.49D-16 BMatP= 8.92D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.441D-03 0.998D-03-0.205D-02 0.362D-02-0.653D-02 Coeff-Com: 0.287D-02 0.802D-02-0.363D-01 0.173D+00-0.624D+00 0.148D+01 Coeff: 0.139D-03-0.441D-03 0.998D-03-0.205D-02 0.362D-02-0.653D-02 Coeff: 0.287D-02 0.802D-02-0.363D-01 0.173D+00-0.624D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.87D-09 MaxDP=2.84D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.87D-09 MaxDP=2.84D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213667818518 A.U. after 13 cycles Convg = 0.5875D-08 -V/T = 1.0043 KE=-4.945167898181D+01 PE=-1.700182668776D+02 EE= 9.950791748087D+01 Leave Link 502 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213667818518 ONIOM: gridpoint 2 method: high system: model energy: -230.570217233390 ONIOM: gridpoint 3 method: low system: real energy: 0.394182371820 ONIOM: extrapolated energy = -230.389702680088 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1411) and UGrDif(L=0.2187) is 101.75 degs Angle of Force (L=0.1941) and UGrDif(L=0.2187) is 11.51 degs Angle of Force (L=0.1941) and DerCp (L=0.1411) is 90.24 degs Conical Intersection: SCoef= 0.00141995 EDif= -0.00015526 (' Scaled Projected Gradient of iVec State. ') -0.0000114337 0.0000251940 -0.0000086000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000821973 -0.0000131297 0.0000356109 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000945136 0.0001198685 0.0000441810 -0.0001116670 -0.0001417109 -0.0001104454 0.0000137706 0.0001133482 -0.0001061518 0.0000695958 0.0000180044 0.0000993692 0.0000191215 0.0000204815 -0.0000253581 0.0000934263 -0.0000829521 0.0000726557 0.0000313929 0.0000015732 -0.0000212279 0.0000236519 -0.0000189351 -0.0000256220 0.0000120203 -0.0000006233 -0.0000020318 0.0000368322 -0.0000411187 0.0000476202 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011434 -0.000025194 0.000008600 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000082197 0.000013130 -0.000035611 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000094514 -0.000119869 -0.000044181 32 6 0.000111667 0.000141711 0.000110445 33 6 -0.000013771 -0.000113348 0.000106152 34 6 -0.000069596 -0.000018004 -0.000099369 35 1 -0.000019122 -0.000020481 0.000025358 36 6 -0.000093426 0.000082952 -0.000072656 37 1 -0.000031393 -0.000001573 0.000021228 38 6 -0.000023652 0.000018935 0.000025622 39 1 -0.000012020 0.000000623 0.000002032 40 1 -0.000036832 0.000041119 -0.000047620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141711 RMS 0.000035259 Leave Link 716 at Tue Nov 17 15:45:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173348 RMS 0.000025670 Search for a local minimum. Step number 27 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- 0.00411 0.00523 0.00526 0.00540 0.00734 Eigenvalues --- 0.00799 0.01000 0.01021 0.01148 0.01332 Eigenvalues --- 0.01749 0.01864 0.02064 0.02175 0.02289 Eigenvalues --- 0.02513 0.02967 0.03336 0.03580 0.03634 Eigenvalues --- 0.03692 0.03953 0.03985 0.04111 0.04520 Eigenvalues --- 0.04735 0.04936 0.04957 0.04989 0.05015 Eigenvalues --- 0.05097 0.05260 0.05587 0.05980 0.06498 Eigenvalues --- 0.06848 0.07327 0.07566 0.07650 0.07699 Eigenvalues --- 0.08048 0.08230 0.08290 0.08313 0.08407 Eigenvalues --- 0.08459 0.08596 0.08699 0.08746 0.09045 Eigenvalues --- 0.11791 0.11843 0.12015 0.12244 0.12285 Eigenvalues --- 0.12368 0.12505 0.13305 0.13536 0.15647 Eigenvalues --- 0.15895 0.16046 0.16567 0.17523 0.20283 Eigenvalues --- 0.21792 0.21824 0.21898 0.21926 0.22314 Eigenvalues --- 0.23372 0.23990 0.26923 0.29329 0.29934 Eigenvalues --- 0.30049 0.30352 0.30411 0.30568 0.30619 Eigenvalues --- 0.30676 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33611 0.34708 0.35254 Eigenvalues --- 0.36482 0.36487 0.36544 0.36635 0.39940 Eigenvalues --- 0.43268 0.50161 0.59838 0.697031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 73.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080729 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87198 0.00000 0.00000 0.00000 0.00000 2.87198 R4 2.80337 -0.00001 0.00000 -0.00002 -0.00002 2.80334 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88504 0.00000 0.00000 -0.00003 -0.00003 2.88502 R8 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.87986 0.00000 0.00000 -0.00002 -0.00002 2.87984 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88273 0.00000 0.00000 -0.00002 -0.00002 2.88270 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 R16 2.89068 0.00000 0.00000 -0.00003 -0.00003 2.89065 R17 2.11933 0.00000 0.00000 0.00000 0.00000 2.11933 R18 2.11976 0.00000 0.00000 0.00000 0.00000 2.11977 R19 2.87476 0.00000 0.00000 -0.00001 -0.00001 2.87475 R20 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 R21 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 R22 2.87745 0.00000 0.00000 -0.00002 -0.00002 2.87743 R23 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 R24 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 R25 2.87704 0.00000 0.00000 0.00000 0.00000 2.87704 R26 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 R27 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 R28 2.87418 0.00000 0.00000 0.00001 0.00001 2.87419 R29 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R30 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 R31 2.81174 0.00001 0.00000 0.00003 0.00003 2.81177 R32 2.77108 -0.00012 0.00000 -0.00033 -0.00033 2.77075 R33 2.74783 0.00003 0.00000 0.00003 0.00003 2.74786 R34 2.63537 0.00016 0.00000 0.00032 0.00032 2.63569 R35 2.02928 0.00000 0.00000 0.00000 0.00000 2.02929 R36 2.74774 0.00002 0.00000 0.00008 0.00008 2.74781 R37 2.03237 0.00000 0.00000 0.00002 0.00002 2.03238 R38 2.63565 0.00004 0.00000 -0.00007 -0.00007 2.63558 R39 2.02942 0.00000 0.00000 -0.00002 -0.00002 2.02940 R40 2.77076 -0.00001 0.00000 0.00020 0.00020 2.77096 R41 2.03540 0.00001 0.00000 0.00000 0.00000 2.03540 A1 1.89605 0.00000 0.00000 -0.00003 -0.00003 1.89602 A2 1.88739 0.00000 0.00000 0.00004 0.00004 1.88743 A3 1.93055 0.00000 0.00000 -0.00002 -0.00002 1.93053 A4 1.97990 -0.00001 0.00000 -0.00013 -0.00013 1.97977 A5 1.98213 -0.00001 0.00000 -0.00008 -0.00008 1.98205 A6 1.78439 0.00001 0.00000 0.00023 0.00023 1.78462 A7 1.88846 -0.00001 0.00000 0.00001 0.00001 1.88847 A8 1.94214 0.00000 0.00000 -0.00002 -0.00002 1.94212 A9 1.88382 0.00002 0.00000 0.00003 0.00003 1.88385 A10 1.88344 0.00000 0.00000 -0.00001 -0.00001 1.88343 A11 1.91311 0.00000 0.00000 0.00002 0.00002 1.91313 A12 1.95192 -0.00001 0.00000 -0.00002 -0.00002 1.95189 A13 1.86995 0.00000 0.00000 -0.00003 -0.00003 1.86993 A14 1.92841 -0.00001 0.00000 0.00004 0.00004 1.92845 A15 1.99853 0.00002 0.00000 0.00001 0.00001 1.99854 A16 1.86978 0.00000 0.00000 -0.00002 -0.00002 1.86977 A17 1.86728 -0.00001 0.00000 -0.00001 -0.00001 1.86726 A18 1.92367 0.00000 0.00000 0.00001 0.00001 1.92367 A19 1.91381 0.00000 0.00000 0.00001 0.00001 1.91382 A20 1.90455 0.00001 0.00000 0.00002 0.00002 1.90457 A21 1.95354 -0.00001 0.00000 -0.00007 -0.00007 1.95347 A22 1.86078 0.00000 0.00000 0.00003 0.00003 1.86081 A23 1.91015 0.00001 0.00000 -0.00001 -0.00001 1.91014 A24 1.91869 0.00000 0.00000 0.00004 0.00004 1.91873 A25 1.88459 -0.00001 0.00000 0.00003 0.00003 1.88462 A26 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A27 2.00101 0.00002 0.00000 -0.00007 -0.00007 2.00094 A28 1.85727 0.00000 0.00000 0.00001 0.00001 1.85728 A29 1.87240 0.00000 0.00000 0.00001 0.00001 1.87241 A30 1.91862 -0.00001 0.00000 0.00002 0.00002 1.91865 A31 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A32 1.90921 0.00000 0.00000 -0.00002 -0.00002 1.90918 A33 1.98297 0.00001 0.00000 0.00003 0.00003 1.98300 A34 1.84998 0.00000 0.00000 0.00001 0.00001 1.84999 A35 1.90133 -0.00001 0.00000 0.00000 0.00000 1.90134 A36 1.91897 0.00000 0.00000 -0.00002 -0.00002 1.91895 A37 1.89015 0.00001 0.00000 0.00008 0.00008 1.89024 A38 1.92935 -0.00001 0.00000 -0.00003 -0.00003 1.92931 A39 1.96889 0.00000 0.00000 -0.00010 -0.00010 1.96879 A40 1.86811 0.00000 0.00000 0.00002 0.00002 1.86812 A41 1.89041 0.00000 0.00000 0.00005 0.00005 1.89046 A42 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A43 1.95307 0.00000 0.00000 -0.00010 -0.00010 1.95297 A44 1.86258 0.00000 0.00000 0.00002 0.00002 1.86260 A45 1.95016 0.00001 0.00000 0.00018 0.00018 1.95034 A46 1.86811 0.00000 0.00000 -0.00002 -0.00002 1.86809 A47 1.95317 -0.00001 0.00000 -0.00012 -0.00012 1.95305 A48 1.87044 0.00000 0.00000 0.00005 0.00005 1.87048 A49 1.87638 -0.00001 0.00000 0.00003 0.00003 1.87640 A50 1.98408 -0.00001 0.00000 -0.00010 -0.00010 1.98397 A51 1.89963 0.00002 0.00000 0.00020 0.00020 1.89983 A52 1.87921 0.00000 0.00000 -0.00004 -0.00004 1.87917 A53 1.85817 -0.00001 0.00000 0.00003 0.00003 1.85820 A54 1.96017 -0.00001 0.00000 -0.00011 -0.00011 1.96007 A55 1.94654 -0.00001 0.00000 -0.00002 -0.00002 1.94652 A56 1.91585 0.00000 0.00000 -0.00010 -0.00010 1.91575 A57 1.80133 0.00002 0.00000 0.00032 0.00032 1.80164 A58 1.89531 0.00000 0.00000 -0.00007 -0.00007 1.89524 A59 1.98051 -0.00001 0.00000 -0.00006 -0.00006 1.98045 A60 1.92278 0.00000 0.00000 -0.00006 -0.00006 1.92271 A61 2.08278 0.00001 0.00000 -0.00012 -0.00012 2.08266 A62 2.09244 0.00002 0.00000 -0.00011 -0.00011 2.09232 A63 2.10428 -0.00004 0.00000 0.00007 0.00007 2.10435 A64 2.01724 0.00001 0.00000 0.00002 0.00002 2.01725 A65 2.10548 0.00000 0.00000 0.00011 0.00011 2.10559 A66 2.15854 -0.00001 0.00000 -0.00018 -0.00018 2.15836 A67 1.45285 0.00017 0.00000 0.00000 0.00000 1.45285 A68 2.09089 -0.00002 0.00000 -0.00023 -0.00023 2.09066 A69 2.09126 -0.00004 0.00000 -0.00047 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0.00014 -1.52357 D85 -1.44407 0.00000 0.00000 0.00035 0.00035 -1.44372 D86 0.65729 0.00000 0.00000 0.00018 0.00018 0.65747 D87 2.70683 0.00000 0.00000 0.00023 0.00023 2.70706 D88 1.38057 0.00000 0.00000 -0.00053 -0.00053 1.38004 D89 -1.66939 -0.00001 0.00000 0.00150 0.00150 -1.66788 D90 -0.72876 0.00000 0.00000 -0.00068 -0.00068 -0.72944 D91 2.50447 -0.00001 0.00000 0.00135 0.00135 2.50582 D92 -2.85795 0.00000 0.00000 -0.00050 -0.00050 -2.85846 D93 0.37528 0.00000 0.00000 0.00153 0.00153 0.37681 D94 2.50403 0.00007 0.00000 0.00213 0.00213 2.50616 D95 -0.57332 0.00006 0.00000 0.00302 0.00302 -0.57029 D96 -0.72984 0.00008 0.00000 0.00007 0.00007 -0.72976 D97 2.47600 0.00007 0.00000 0.00096 0.00096 2.47697 D98 -1.98524 -0.00006 0.00000 -0.00194 -0.00194 -1.98718 D99 0.11981 -0.00001 0.00000 -0.00254 -0.00254 0.11728 D100 1.24914 -0.00007 0.00000 0.00013 0.00013 1.24927 D101 -2.92900 -0.00002 0.00000 -0.00046 -0.00046 -2.92946 D102 -0.12174 0.00004 0.00000 -0.00007 -0.00007 -0.12181 D103 3.07886 0.00000 0.00000 0.00032 0.00032 3.07918 D104 2.95343 0.00005 0.00000 -0.00098 -0.00098 2.95245 D105 -0.12916 0.00001 0.00000 -0.00059 -0.00059 -0.12975 D106 -1.24934 0.00008 0.00000 -0.00006 -0.00006 -1.24940 D107 1.98653 0.00005 0.00000 0.00096 0.00096 1.98749 D108 2.92915 0.00001 0.00000 0.00030 0.00030 2.92945 D109 -0.11817 -0.00002 0.00000 0.00132 0.00132 -0.11684 D110 -2.95283 -0.00005 0.00000 0.00072 0.00072 -2.95211 D111 0.12166 -0.00004 0.00000 -0.00008 -0.00008 0.12158 D112 0.12975 0.00000 0.00000 0.00034 0.00034 0.13009 D113 -3.07894 0.00001 0.00000 -0.00047 -0.00047 -3.07941 D114 -2.47637 -0.00008 0.00000 -0.00065 -0.00065 -2.47702 D115 0.73010 -0.00009 0.00000 0.00014 0.00014 0.73025 D116 0.57146 -0.00005 0.00000 -0.00165 -0.00165 0.56981 D117 -2.50525 -0.00006 0.00000 -0.00086 -0.00086 -2.50611 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005772 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-3.895507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 15:45:32 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403123 1.590880 1.918147 2 1 0 -0.602608 0.526764 1.616384 3 1 0 -1.146129 1.885319 2.709528 4 6 0 -0.472777 2.457282 0.671455 5 1 0 -0.584134 3.526516 0.993440 6 1 0 -1.362561 2.192275 0.040455 7 6 0 0.837181 2.286269 -0.093744 8 1 0 1.143146 1.211364 0.010339 9 1 0 0.681430 2.481020 -1.187329 10 6 0 1.991521 3.130693 0.432427 11 1 0 1.976372 3.133332 1.556943 12 1 0 1.846787 4.194443 0.107171 13 6 0 3.342167 2.616656 -0.055991 14 1 0 3.468441 2.935591 -1.123662 15 1 0 3.352501 1.494673 -0.056899 16 6 0 4.546609 3.148572 0.722636 17 1 0 5.441096 3.145438 0.046136 18 1 0 4.369105 4.222052 0.995428 19 6 0 4.869333 2.342235 1.971589 20 1 0 3.911845 1.902745 2.365481 21 1 0 5.546716 1.483611 1.721683 22 6 0 5.497211 3.185832 3.072786 23 1 0 6.553338 3.473686 2.828461 24 1 0 4.902472 4.135904 3.130529 25 6 0 5.393429 2.507300 4.431727 26 1 0 5.761036 1.453871 4.312058 27 1 0 6.014753 2.996541 5.228426 28 6 0 3.926574 2.410354 4.821907 29 1 0 3.731573 1.515961 5.475371 30 1 0 3.619909 3.336212 5.380839 31 6 0 3.228506 2.348806 3.509342 32 6 0 3.191147 1.080527 2.774581 33 6 0 2.694868 3.563854 2.914947 34 6 0 2.009692 0.821500 2.080039 35 1 0 4.009275 0.387729 2.836681 36 6 0 1.416357 2.911623 3.148088 37 1 0 2.899890 4.516207 3.370653 38 6 0 1.009436 1.758218 2.339268 39 1 0 1.866245 -0.040938 1.456408 40 1 0 0.722851 3.328397 3.859048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123921 0.000000 3 H 1.124738 1.826486 0.000000 4 C 1.519785 2.153288 2.221325 0.000000 5 H 2.152797 3.063807 2.440149 1.122201 0.000000 6 H 2.192698 2.415576 2.695369 1.122544 1.815028 7 C 2.463661 2.844888 3.457255 1.526684 2.177228 8 H 2.484897 2.468950 3.602863 2.144900 3.051216 9 H 3.407724 3.650845 4.345149 2.188112 2.729554 10 C 3.211341 3.861568 4.071977 2.565810 2.665598 11 H 2.858605 3.667270 3.554716 2.690625 2.651098 12 H 3.888478 4.661451 4.589320 2.952375 2.672260 13 C 4.356218 4.767152 5.322383 3.886949 4.164732 14 H 5.103907 5.466603 6.090212 4.357112 4.610280 15 H 4.244381 4.402228 5.295601 4.011217 4.552877 16 C 5.324989 5.846974 6.160424 5.067025 5.151767 17 H 6.330559 6.771226 7.216169 5.986525 6.111138 18 H 5.527082 6.225646 6.230271 5.163642 5.001835 19 C 5.325992 5.776179 6.077756 5.499247 5.665651 20 H 4.349290 4.778573 5.069692 4.733091 4.973225 21 H 5.954049 6.224213 6.777270 6.187513 6.503163 22 C 6.220210 6.811721 6.779179 6.475951 6.436032 23 H 7.264020 7.833329 7.862497 7.419706 7.369777 24 H 6.008024 6.754586 6.467453 6.144763 5.919574 25 C 6.384193 6.913837 6.791072 6.968107 6.970788 26 H 6.614109 6.972958 7.103744 7.288432 7.454546 27 H 7.356831 7.933228 7.671890 7.946372 7.858835 28 C 5.277275 5.859759 5.519975 6.048367 6.020753 29 H 5.454829 5.886885 5.619456 6.452925 6.538759 30 H 5.587594 6.316151 5.652974 6.300864 6.079430 31 C 4.036717 4.645488 4.471236 4.665283 4.717307 32 C 3.729976 4.005079 4.411790 4.443302 4.838190 33 C 3.805757 4.667283 4.196777 4.036301 3.800715 34 C 2.537682 2.669449 3.389274 3.289763 3.902018 35 H 4.664818 4.772622 5.370022 5.390736 5.860796 36 C 2.562738 3.479927 2.794990 3.147850 3.003759 37 H 4.645127 5.591118 4.871235 4.785365 4.332327 38 C 1.483465 2.153538 2.190824 2.338214 2.734520 39 H 2.833031 2.538329 3.788822 3.511165 4.352634 40 H 2.837936 3.825641 2.626206 3.514130 3.155815 6 7 8 9 10 6 H 0.000000 7 C 2.205835 0.000000 8 H 2.691034 1.122439 0.000000 9 H 2.401817 1.121656 1.805441 0.000000 10 C 3.504873 1.523946 2.140496 2.182206 0.000000 11 H 3.786000 2.177163 2.603883 3.103773 1.124621 12 H 3.783258 2.168133 3.066471 2.443277 1.121741 13 C 4.724814 2.526962 2.610544 2.894450 1.525461 14 H 5.024567 2.899290 3.109006 2.824557 2.154245 15 H 4.767382 2.637199 2.228460 3.063555 2.183636 16 C 6.024796 3.894857 3.980415 4.362706 2.571579 17 H 6.870102 4.685486 4.713205 4.961584 3.471168 18 H 6.154995 4.172295 4.521223 4.625427 2.675994 19 C 6.525969 4.530672 4.360028 5.247528 3.357453 20 H 5.771389 3.955812 3.700054 4.836574 2.988679 21 H 7.146107 5.110750 4.732256 5.755709 4.124861 22 C 7.565624 5.705438 5.677587 6.468160 4.389124 23 H 8.489785 6.528683 6.506158 7.182706 5.164184 24 H 7.250992 5.508510 5.693949 6.260969 4.094367 25 C 8.063864 6.425585 6.268415 7.333309 5.287344 26 H 8.338912 6.659454 6.315734 7.556499 5.663260 27 H 9.054647 7.459037 7.358522 8.358948 6.261470 28 C 7.133357 5.807183 5.686496 6.829851 4.850862 29 H 7.479699 6.323442 6.054693 7.390959 5.573726 30 H 7.392787 6.230331 6.284234 7.246160 5.213508 31 C 5.756350 4.324879 4.229128 5.344511 3.407182 32 C 5.426572 3.901572 3.442740 4.894567 3.335862 33 C 5.158164 3.759714 4.047072 4.696288 2.616339 34 C 4.172651 2.871526 2.277400 3.897945 2.836781 35 H 6.319168 4.717417 4.108683 5.625751 4.168407 36 C 4.230511 3.352013 3.579245 4.418300 2.784533 37 H 5.887220 4.607542 5.029895 5.462485 3.373123 38 C 3.331563 2.495608 2.396005 3.614819 2.546414 39 H 4.173410 2.979569 2.045054 3.841015 3.335187 40 H 4.496817 4.089458 4.412600 5.117194 3.659282 11 12 13 14 15 11 H 0.000000 12 H 1.801273 0.000000 13 C 2.175754 2.179953 0.000000 14 H 3.074250 2.393621 1.121421 0.000000 15 H 2.680190 3.095617 1.122031 1.796572 0.000000 16 C 2.702299 2.960014 1.529666 2.148633 2.183793 17 H 3.779815 3.744756 2.166921 2.303004 2.664183 18 H 2.688082 2.674295 2.176553 2.637560 3.095072 19 C 3.027704 4.005310 2.553160 3.448934 2.670937 20 H 2.431900 3.823128 2.587998 3.665720 2.519388 21 H 3.936506 4.862585 3.050239 3.810966 2.824545 22 C 3.833647 4.810173 3.841540 4.667838 4.153881 23 H 4.762481 5.484208 4.400703 5.042361 4.742062 24 H 3.470358 4.298992 3.859609 4.647078 4.420204 25 C 4.509166 5.841824 4.935509 5.895028 5.033742 26 H 4.973422 6.364993 5.126680 6.082642 4.989036 27 H 5.459581 6.710749 5.933978 6.843715 6.105559 28 C 3.871173 5.453184 4.917112 5.986280 4.997077 29 H 4.588104 6.288421 5.653241 6.755133 5.545282 30 H 4.167080 5.629573 5.491268 6.518586 5.747326 31 C 2.448507 4.109780 3.577187 4.676175 3.669195 32 C 2.678121 4.314957 3.224072 4.326021 2.866152 33 C 1.595544 3.000081 3.184753 4.159746 3.680469 34 C 2.370508 3.910944 3.092038 4.106219 2.612049 35 H 3.648117 5.159229 3.712237 4.740086 3.166936 36 C 1.701328 3.328373 3.749917 4.739143 4.003541 37 H 2.460645 3.444252 3.942815 4.797964 4.591582 38 C 1.854168 3.408607 3.451930 4.407358 3.361700 39 H 3.177770 4.445139 3.395365 4.252472 2.618617 40 H 2.628508 4.011215 4.763919 5.702628 5.060854 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121732 1.791485 0.000000 19 C 1.521253 2.163196 2.176425 0.000000 20 H 2.157302 3.043396 2.732273 1.124760 0.000000 21 H 2.184126 2.362263 3.068106 1.121846 1.806364 22 C 2.535397 3.027440 2.581045 1.522669 2.158698 23 H 2.926970 3.014326 2.948039 2.202336 3.108004 24 H 2.626673 3.283995 2.202398 2.135764 2.560007 25 C 3.858198 4.432032 3.974640 2.520755 2.613417 26 H 4.150998 4.600201 4.538758 2.657465 2.722159 27 H 4.741382 5.216070 4.704073 3.513843 3.716862 28 C 4.211108 5.063805 4.256762 3.002957 2.508368 29 H 5.090991 5.920664 5.272500 3.775409 3.139030 30 H 4.753192 5.640228 4.536280 3.764576 3.351482 31 C 3.184769 4.186166 3.336133 2.248787 1.405113 32 C 3.213186 4.095186 3.797651 2.247891 1.167395 33 C 2.899591 3.993359 2.630750 2.666566 2.131251 34 C 3.700508 4.616491 4.278664 3.240670 2.206526 35 H 3.518546 4.176388 4.268691 2.303948 1.589589 36 C 3.967044 5.086778 3.881996 3.692072 2.803172 37 H 3.405011 4.403311 2.808347 3.249960 2.977349 38 C 4.130155 5.179040 4.377644 3.921106 2.906124 39 H 4.230337 4.992136 4.964866 3.868264 2.964591 40 H 4.948792 6.069070 4.721664 4.661366 3.799067 21 22 23 24 25 21 H 0.000000 22 C 2.173819 0.000000 23 H 2.489708 1.121588 0.000000 24 H 3.071573 1.122358 1.804200 0.000000 25 C 2.900996 1.522464 2.202216 2.141613 0.000000 26 H 2.599396 2.145946 2.628394 3.053922 1.122126 27 H 3.847761 2.224963 2.505509 2.633721 1.122555 28 C 3.618716 2.475418 3.464736 2.605889 1.520955 29 H 4.169648 3.417361 4.336033 3.705858 2.198570 30 H 4.531461 2.978923 3.890827 2.710787 2.175610 31 C 3.052604 2.457279 3.575398 2.477778 2.358561 32 C 2.611470 3.136744 4.127280 3.520037 3.103524 33 C 3.726168 2.832127 3.860493 2.290684 3.270957 34 C 3.616262 4.328788 5.314033 4.522939 4.452194 35 H 2.192693 3.177904 3.999432 3.864319 2.992095 36 C 4.597142 4.090750 5.177514 3.694884 4.198608 37 H 4.349877 2.933377 3.837773 2.052468 3.373325 38 C 4.587345 4.766158 5.823830 4.629818 4.915171 39 H 3.992554 5.119437 6.016972 5.428385 5.271344 40 H 5.589387 4.840770 5.922652 4.318801 4.776658 26 27 28 29 30 26 H 0.000000 27 H 1.812163 0.000000 28 C 2.130741 2.206664 0.000000 29 H 2.340058 2.732400 1.124713 0.000000 30 H 3.044654 2.423609 1.124126 1.826121 0.000000 31 C 2.803385 3.337362 1.487923 2.193621 2.151898 32 C 3.017871 4.203001 2.549674 2.788535 3.473403 33 C 3.975592 4.086033 2.546401 3.438661 2.643510 34 C 4.410712 5.539283 3.703611 3.869810 4.451051 35 H 2.526274 4.067958 2.835308 2.883177 3.913808 36 C 4.728224 5.047798 3.058452 3.567119 3.165611 37 H 4.295381 3.932312 2.755873 3.758059 2.439603 38 C 5.153855 5.910489 3.885675 4.159791 4.307643 39 H 5.055550 6.376874 4.645468 4.696323 5.466410 40 H 5.394661 5.476272 3.468968 3.866502 3.272439 31 32 33 34 35 31 C 0.000000 32 C 1.466220 0.000000 33 C 1.454104 2.536318 0.000000 34 C 2.420966 1.394747 2.947379 0.000000 35 H 2.215377 1.073852 3.438249 2.181512 0.000000 36 C 1.931619 2.577266 1.454081 2.421030 3.631836 37 H 2.196554 3.499147 1.075490 4.013601 4.308153 38 C 2.577234 2.325646 2.536219 1.394687 3.335370 39 H 3.432370 2.179594 3.975987 1.073914 2.584857 40 H 2.712969 3.510196 2.199004 3.332471 4.526957 36 37 38 39 40 36 C 0.000000 37 H 2.196610 0.000000 38 C 1.466328 3.499153 0.000000 39 H 3.432462 5.049784 2.179570 0.000000 40 H 1.077087 2.527632 2.203934 4.293303 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0316475 0.4762183 0.3873925 Leave Link 202 at Tue Nov 17 15:45:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 15:45:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 588.706373169 ECS= 6.774437769 EG= 0.771123074 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 596.251934013 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.6917855216 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 Leave Link 301 at Tue Nov 17 15:45:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 15:45:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:45:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:45:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.393109759824370 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.393109759824370 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 8.11D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.98D-05 MaxDP=2.02D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.393106870546035 Delta-E= -0.000002889278 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.393106870546035 IErMin= 2 ErrMin= 4.69D-05 ErrMax= 4.69D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 8.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D+00 0.149D+01 Coeff: -0.488D+00 0.149D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.56D-04 DE=-2.89D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.393106125643612 Delta-E= -0.000000744902 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.393106125643612 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D+00-0.810D+00 0.159D+01 Coeff: 0.217D+00-0.810D+00 0.159D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=1.04D-04 DE=-7.45D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.393106004757556 Delta-E= -0.000000120886 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.393106004757556 IErMin= 4 ErrMin= 5.17D-06 ErrMax= 5.17D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-01 0.181D+00-0.604D+00 0.146D+01 Coeff: -0.407D-01 0.181D+00-0.604D+00 0.146D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=6.87D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.393105962270511 Delta-E= -0.000000042487 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.393105962270511 IErMin= 5 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.453D-01 0.108D-01-0.104D+01 0.199D+01 Coeff: -0.133D-01 0.453D-01 0.108D-01-0.104D+01 0.199D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=8.85D-05 DE=-4.25D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.393105927474380 Delta-E= -0.000000034796 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.393105927474380 IErMin= 6 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01-0.130D+00 0.301D+00-0.441D+00-0.216D+00 0.145D+01 Coeff: 0.347D-01-0.130D+00 0.301D+00-0.441D+00-0.216D+00 0.145D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=5.81D-05 DE=-3.48D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.393105911944303 Delta-E= -0.000000015530 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.393105911944303 IErMin= 7 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 6.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.593D-01 0.128D+00-0.106D+00-0.197D+00-0.369D+00 Coeff-Com: 0.159D+01 Coeff: 0.158D-01-0.593D-01 0.128D+00-0.106D+00-0.197D+00-0.369D+00 Coeff: 0.159D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=5.81D-05 DE=-1.55D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.393105903125502 Delta-E= -0.000000008819 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.393105903125502 IErMin= 8 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-02-0.228D-01 0.492D-01-0.104D+00 0.203D+00-0.469D+00 Coeff-Com: 0.180D+00 0.116D+01 Coeff: 0.645D-02-0.228D-01 0.492D-01-0.104D+00 0.203D+00-0.469D+00 Coeff: 0.180D+00 0.116D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.49D-05 DE=-8.82D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.393105900752062 Delta-E= -0.000000002373 Rises=F Damp=F DIIS: error= 6.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.393105900752062 IErMin= 9 ErrMin= 6.75D-07 ErrMax= 6.75D-07 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02-0.126D-01 0.260D-01-0.260D-01 0.249D-01 0.644D-01 Coeff-Com: -0.345D+00-0.158D+00 0.142D+01 Coeff: 0.336D-02-0.126D-01 0.260D-01-0.260D-01 0.249D-01 0.644D-01 Coeff: -0.345D+00-0.158D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.19D-05 DE=-2.37D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.393105899728994 Delta-E= -0.000000001023 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.393105899728994 IErMin=10 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 4.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.515D-02 0.115D-01-0.360D-01 0.807D-01-0.587D-01 Coeff-Com: 0.764D-02-0.207D+00 0.534D-01 0.115D+01 Coeff: 0.142D-02-0.515D-02 0.115D-01-0.360D-01 0.807D-01-0.587D-01 Coeff: 0.764D-02-0.207D+00 0.534D-01 0.115D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=6.71D-06 DE=-1.02D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.393105899502189 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.393105899502189 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.334D-02 0.580D-02-0.943D-02 0.109D-01 0.756D-02 Coeff-Com: 0.274D-02 0.575D-01-0.277D+00-0.268D+00 0.147D+01 Coeff: 0.100D-02-0.334D-02 0.580D-02-0.943D-02 0.109D-01 0.756D-02 Coeff: 0.274D-02 0.575D-01-0.277D+00-0.268D+00 0.147D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=4.86D-06 DE=-2.27D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.393105899413854 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.393105899413854 IErMin=12 ErrMin= 8.09D-08 ErrMax= 8.09D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 4.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.935D-03 0.189D-02-0.516D-02 0.790D-02-0.647D-02 Coeff-Com: 0.114D-01-0.181D-01 0.171D-01-0.205D-01-0.404D+00 0.142D+01 Coeff: 0.267D-03-0.935D-03 0.189D-02-0.516D-02 0.790D-02-0.647D-02 Coeff: 0.114D-01-0.181D-01 0.171D-01-0.205D-01-0.404D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.18D-06 DE=-8.83D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.393105899394527 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.393105899394527 IErMin=13 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.857D-04-0.347D-03 0.915D-03-0.118D-02-0.703D-03 0.150D-02 Coeff-Com: -0.195D-02 0.742D-03 0.101D-01 0.122D-01-0.575D-01-0.414D+00 Coeff-Com: 0.145D+01 Coeff: 0.857D-04-0.347D-03 0.915D-03-0.118D-02-0.703D-03 0.150D-02 Coeff: -0.195D-02 0.742D-03 0.101D-01 0.122D-01-0.575D-01-0.414D+00 Coeff: 0.145D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.16D-06 DE=-1.93D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.393105899391458 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.393105899391458 IErMin=14 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 2.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-05 0.157D-04-0.118D-03 0.575D-03-0.368D-03-0.575D-03 Coeff-Com: 0.635D-03-0.116D-03-0.309D-04-0.185D-02 0.156D-01 0.161D-01 Coeff-Com: -0.408D+00 0.138D+01 Coeff: -0.777D-05 0.157D-04-0.118D-03 0.575D-03-0.368D-03-0.575D-03 Coeff: 0.635D-03-0.116D-03-0.309D-04-0.185D-02 0.156D-01 0.161D-01 Coeff: -0.408D+00 0.138D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.50D-07 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.393105899392253 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.393105899391458 IErMin=15 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 3.52D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-05 0.330D-04-0.546D-04 0.146D-04-0.231D-03 0.286D-03 Coeff-Com: -0.231D-04-0.291D-04 0.131D-02-0.640D-04 0.239D-02 0.229D-02 Coeff-Com: 0.294D-01-0.474D+00 0.144D+01 Coeff: -0.742D-05 0.330D-04-0.546D-04 0.146D-04-0.231D-03 0.286D-03 Coeff: -0.231D-04-0.291D-04 0.131D-02-0.640D-04 0.239D-02 0.229D-02 Coeff: 0.294D-01-0.474D+00 0.144D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=1.65D-07 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.85D-09 MaxDP=1.65D-07 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.393105899392 A.U. after 16 cycles Convg = 0.5854D-08 -V/T = 1.0027 KE=-1.445471587669D+02 PE=-1.162882450570D+03 EE= 6.241309297143D+02 Leave Link 502 at Tue Nov 17 15:45:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:45:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 15:45:34 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7986786519 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 15:45:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 15:45:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:45:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Symmetry not used in FoFCou. Harris En= -230.907656127511 Leave Link 401 at Tue Nov 17 15:45:35 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 15:45:36 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.570345 ITN= 1 MaxIt= 64 E= -230.5703441037 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703489294 DE=-4.83D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703476157 DE= 1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703467361 DE= 8.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703460974 DE= 6.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703457364 DE= 3.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703455391 DE= 1.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703454338 DE= 1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703453804 DE= 5.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5703453540 DE= 2.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5703453421 DE= 1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5703453373 DE= 4.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703917085 ( 1) 0.7456611 ( 9)-0.4332461 ( 14)-0.2166470 ( 5) 0.1975447 ( 13)-0.1457543 ( 4)-0.1331222 ( 11)-0.1236310 ( 22) 0.1208056 ( 20)-0.0988743 ( 47) 0.0946785 ( 52) 0.0747364 ( 64) 0.0732783 ( 17)-0.0655390 ( 30)-0.0610187 ( 69)-0.0585477 ( 101)-0.0575807 ( 28)-0.0555266 ( 38)-0.0520323 ( 2) 0.0517272 ( 23) 0.0491374 ( 6)-0.0486578 ( 41)-0.0478964 ( 73) 0.0453305 ( 37)-0.0439413 ( 78)-0.0399960 ( 21) 0.0384064 ( 152) 0.0381060 ( 7) 0.0375479 ( 67) 0.0371450 ( 131)-0.0359678 ( 58)-0.0339409 ( 68) 0.0333985 ( 53)-0.0332191 ( 125) 0.0327370 ( 59)-0.0313667 ( 49) 0.0307110 ( 57)-0.0302743 ( 32) 0.0300928 ( 80)-0.0294317 ( 88) 0.0291101 ( 24)-0.0269781 ( 65)-0.0261173 ( 29)-0.0257154 ( 96)-0.0256117 ( 91)-0.0236768 ( 45) 0.0233762 ( 55)-0.0228795 ( 19)-0.0214510 ( 3)-0.0214254 ( 12)-0.0212860 ( ( 2) EIGENVALUE -230.5703453361 ( 9) 0.7630430 ( 1) 0.4233480 ( 22)-0.2126848 ( 20) 0.1740795 ( 64)-0.1290115 ( 14)-0.1230370 ( 5) 0.1122252 ( 38) 0.0916042 ( 2)-0.0909397 ( 23)-0.0865488 ( 6) 0.0856568 ( 13)-0.0828857 ( 4)-0.0756374 ( 78) 0.0704282 ( 11)-0.0702135 ( 21)-0.0675678 ( 152)-0.0671109 ( 7)-0.0660769 ( 131) 0.0633482 ( 68)-0.0588291 ( 53) 0.0585109 ( 47) 0.0537611 ( 96) 0.0451071 ( 52) 0.0424780 ( 45)-0.0411470 ( 19) 0.0377613 ( 17)-0.0372601 ( 106)-0.0361356 ( 109) 0.0357033 ( 26)-0.0349654 ( 30)-0.0346963 ( 69)-0.0332465 ( 101)-0.0326904 ( 28)-0.0315289 ( 81) 0.0307649 ( 48) 0.0278188 ( 128)-0.0276727 ( 41)-0.0272261 ( 43) 0.0272027 ( 77)-0.0261013 ( 73) 0.0257314 ( 108) 0.0251929 ( 37)-0.0249652 ( 154)-0.0226183 ( 166)-0.0221684 ( 56) 0.0213207 ( 105) 0.0212968 ( 67) 0.0210920 ( 46)-0.0201398 ( 58)-0.0192776 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192350D+01 2 0.528939D-02 0.118555D+01 3 0.113962D-02 0.202517D+00 0.181082D+01 4 0.403265D-01 -0.184138D+00 -0.273792D+00 0.141943D+00 5 -0.346173D-01 -0.878255D+00 -0.214919D+00 -0.128349D+00 0.850034D+00 6 0.322336D-03 -0.857266D-01 0.352498D-01 -0.200524D-02 -0.170747D-01 6 6 0.881516D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193352D+01 2 -0.528933D-02 0.162798D+01 3 -0.113951D-02 -0.202517D+00 0.176393D+01 4 -0.403264D-01 0.184138D+00 0.273792D+00 0.148229D+00 5 0.346171D-01 0.878255D+00 0.214920D+00 0.128348D+00 0.449259D+00 6 -0.322324D-03 0.857267D-01 -0.352498D-01 0.200519D-02 0.170748D-01 6 6 0.770853D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192851D+01 2 0.331157D-07 0.140677D+01 3 0.538010D-07 -0.584335D-07 0.178737D+01 4 0.591471D-07 0.864438D-07 0.351487D-07 0.145086D+00 5 -0.760708D-07 -0.131952D-06 0.203249D-06 -0.656980D-07 0.649647D+00 6 0.610058D-08 0.615311D-07 0.400001D-08 -0.271137D-07 0.272404D-07 6 6 0.826185D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 15:50:34 2009, MaxMem= 104857600 cpu: 297.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 15:50:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 15:50:35 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0000464 Derivative Coupling 0.0017135036 0.0040749178 -0.0080421186 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0111088446 -0.0006407603 0.0030290456 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0315191372 -0.0178647848 0.0120657337 0.0164293035 0.0061573265 0.0070777394 -0.0099723329 0.0360061988 -0.0437891669 -0.0274107374 0.0010727086 -0.0023477256 -0.0003697188 -0.0012979597 -0.0012721666 0.0526120096 0.0147330467 0.0485250443 -0.0016030365 -0.0001719559 -0.0008623306 0.0079966642 -0.0337387675 -0.0231082864 -0.0004751044 0.0002655109 -0.0000090959 0.0037074309 -0.0085954812 0.0087333275 Unscaled Gradient Difference 0.0018112647 0.0076307736 -0.0059743744 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120477743 0.0087571377 -0.0100975628 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0772582263 -0.1245605078 -0.0512395336 0.0550693697 0.0661589698 0.0712563859 -0.1077079290 -0.0058079233 0.0283815124 -0.0802029107 0.0337880281 -0.0197222669 -0.0089178030 -0.0092293777 0.0159853668 0.0342269177 0.0858393643 0.0062127610 -0.0049739782 0.0023455683 -0.0003460039 0.0350372628 -0.0702722154 -0.0283501386 -0.0016723997 0.0003795513 -0.0004373253 -0.0119757950 0.0049706311 -0.0056688206 Gradient of iOther State -0.0000459385 -0.0024828078 -0.0016313097 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0169095450 -0.0067827973 0.0095208318 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0789918912 0.0764987825 0.0458044979 -0.0275118002 -0.0430876061 -0.0460741279 0.0702300426 0.0308409141 -0.0528386764 0.0374791581 -0.0235406006 0.0124801358 0.0061511298 0.0056886869 -0.0124595200 0.0142698033 -0.0509448982 0.0314495233 0.0024045748 -0.0018175596 -0.0003941595 -0.0192990762 0.0256478781 0.0032912741 0.0008569165 -0.0000765112 0.0003066293 0.0113666260 -0.0099434808 0.0105449013 Gradient of iVec State. 0.0017653262 0.0051479658 -0.0076056841 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0048617706 0.0019743404 -0.0005767310 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0017336650 -0.0480617253 -0.0054350357 0.0275575694 0.0230713636 0.0251822580 -0.0374778864 0.0250329908 -0.0244571639 -0.0427237525 0.0102474275 -0.0072421311 -0.0027666732 -0.0035406908 0.0035258468 0.0484967210 0.0348944661 0.0376622842 -0.0025694033 0.0005280088 -0.0007401634 0.0157381865 -0.0446243373 -0.0250588645 -0.0008154832 0.0003030401 -0.0001306960 -0.0006091690 -0.0049728497 0.0048760807 The angle between DerCp and UGrDif has cos= 0.298 and it is: 1.268 rad or : 72.66 degrees. The length**2 of DerCp is:0.0134 and GrDif is:0.0736 But the length of DerCp is:0.1155 and GrDif is:0.2713 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1155) and UGrDif(L=0.2713) is 72.66 degs Angle of Force (L=0.1302) and UGrDif(L=0.2713) is 38.84 degs Angle of Force (L=0.1302) and DerCp (L=0.1155) is 33.82 degs Projected Gradient of iVec State. -0.0000094257 -0.0000020724 0.0000172750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000094425 -0.0000005818 0.0000054751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000131886 -0.0000032518 -0.0000345947 -0.0000035178 0.0000112061 0.0000152690 0.0000260311 0.0000086848 0.0000141347 -0.0000059327 0.0000038188 0.0000112849 0.0000010513 0.0000011763 -0.0000033221 -0.0000145181 -0.0000168137 0.0000107326 0.0000081239 -0.0000007225 -0.0000051729 0.0000206911 -0.0000004350 -0.0000272924 0.0000038768 0.0000003810 -0.0000016548 -0.0000037487 -0.0000013899 -0.0000021344 Projected Ivec Gradient: RMS= 0.00001 MAX= 0.00003 Leave Link 1003 at Tue Nov 17 15:51:57 2009, MaxMem= 104857600 cpu: 82.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.048496721 RMS 0.011881535 Leave Link 716 at Tue Nov 17 15:51:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 15:51:58 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.448374880 ECS= 2.211723861 EG= 0.230215459 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890314200 EAtT= 31.284421835 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.1747360346 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 Leave Link 301 at Tue Nov 17 15:52:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 15:52:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 15:52:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 15:52:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213583371545411 DIIS: error= 9.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213583371545411 IErMin= 1 ErrMin= 9.69D-05 ErrMax= 9.69D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.24D-05 MaxDP=2.19D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213581904677426 Delta-E= -0.000001466868 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213581904677426 IErMin= 2 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D+00 0.165D+01 Coeff: -0.646D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=1.87D-04 DE=-1.47D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213581467388195 Delta-E= -0.000000437289 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213581467388195 IErMin= 3 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 6.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00-0.852D+00 0.157D+01 Coeff: 0.285D+00-0.852D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.59D-05 DE=-4.37D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213581440226506 Delta-E= -0.000000027162 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213581440226506 IErMin= 4 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D+00 0.529D+00-0.109D+01 0.174D+01 Coeff: -0.173D+00 0.529D+00-0.109D+01 0.174D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=2.75D-05 DE=-2.72D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213581434777311 Delta-E= -0.000000005449 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213581434777311 IErMin= 5 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D+00-0.468D+00 0.991D+00-0.198D+01 0.231D+01 Coeff: 0.152D+00-0.468D+00 0.991D+00-0.198D+01 0.231D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=3.15D-05 DE=-5.45D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213581430463265 Delta-E= -0.000000004314 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213581430463265 IErMin= 6 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.145D+00-0.328D+00 0.916D+00-0.237D+01 0.269D+01 Coeff: -0.468D-01 0.145D+00-0.328D+00 0.916D+00-0.237D+01 0.269D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=4.35D-05 DE=-4.31D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213581426769125 Delta-E= -0.000000003694 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213581426769125 IErMin= 7 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 7.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.512D-01 0.121D+00-0.354D+00 0.105D+01-0.181D+01 Coeff-Com: 0.203D+01 Coeff: 0.158D-01-0.512D-01 0.121D+00-0.354D+00 0.105D+01-0.181D+01 Coeff: 0.203D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=2.73D-05 DE=-3.69D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213581425726233 Delta-E= -0.000000001043 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213581425726233 IErMin= 8 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.122D-01-0.225D-01 0.207D-01 0.290D-01 0.867D-01 Coeff-Com: -0.687D+00 0.156D+01 Coeff: -0.380D-02 0.122D-01-0.225D-01 0.207D-01 0.290D-01 0.867D-01 Coeff: -0.687D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=9.25D-06 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213581425596487 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213581425596487 IErMin= 9 ErrMin= 8.36D-08 ErrMax= 8.36D-08 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 4.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.943D-02 0.192D-01-0.398D-01 0.544D-01-0.729D-01 Coeff-Com: 0.166D+00-0.575D+00 0.145D+01 Coeff: 0.301D-02-0.943D-02 0.192D-01-0.398D-01 0.544D-01-0.729D-01 Coeff: 0.166D+00-0.575D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=2.83D-06 DE=-1.30D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213581425584550 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213581425584550 IErMin=10 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 7.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.450D-02-0.942D-02 0.177D-01-0.213D-01 0.285D-01 Coeff-Com: -0.575D-01 0.153D+00-0.565D+00 0.145D+01 Coeff: -0.143D-02 0.450D-02-0.942D-02 0.177D-01-0.213D-01 0.285D-01 Coeff: -0.575D-01 0.153D+00-0.565D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=6.81D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213581425583755 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213581425583755 IErMin=11 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 7.17D-15 BMatP= 7.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.145D-02 0.299D-02-0.540D-02 0.606D-02-0.800D-02 Coeff-Com: 0.175D-01-0.502D-01 0.190D+00-0.689D+00 0.154D+01 Coeff: 0.466D-03-0.145D-02 0.299D-02-0.540D-02 0.606D-02-0.800D-02 Coeff: 0.175D-01-0.502D-01 0.190D+00-0.689D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=1.61D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213581425583541 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.01D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213581425583541 IErMin=12 ErrMin= 3.01D-09 ErrMax= 3.01D-09 EMaxC= 1.00D-01 BMatC= 5.51D-16 BMatP= 7.17D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03 0.728D-03-0.152D-02 0.279D-02-0.307D-02 0.391D-02 Coeff-Com: -0.830D-02 0.220D-01-0.874D-01 0.323D+00-0.889D+00 0.164D+01 Coeff: -0.232D-03 0.728D-03-0.152D-02 0.279D-02-0.307D-02 0.391D-02 Coeff: -0.830D-02 0.220D-01-0.874D-01 0.323D+00-0.889D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.47D-09 MaxDP=4.70D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=7.47D-09 MaxDP=4.70D-08 DE=-2.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213581425584 A.U. after 13 cycles Convg = 0.7475D-08 -V/T = 1.0043 KE=-4.945145802216D+01 PE=-1.700167917265D+02 EE= 9.950709513962D+01 Leave Link 502 at Tue Nov 17 15:52:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 15:52:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213581425584 ONIOM: gridpoint 2 method: high system: model energy: -230.570345336059 ONIOM: gridpoint 3 method: low system: real energy: 0.393105899392 ONIOM: extrapolated energy = -230.390820862250 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1163) and UGrDif(L=0.2711) is 73.58 degs Angle of Force (L=0.1298) and UGrDif(L=0.2711) is 39.50 degs Angle of Force (L=0.1298) and DerCp (L=0.1163) is 34.08 degs Conical Intersection: SCoef= 0.00034213 EDif= -0.00004637 (' Scaled Projected Gradient of iVec State. ') -0.0000063808 0.0000003849 0.0000110623 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000037395 0.0000017784 0.0000014115 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000124357 -0.0000455395 -0.0000519137 0.0000153976 0.0000340585 0.0000398778 -0.0000111734 0.0000063345 0.0000243753 -0.0000334482 0.0000155092 0.0000044773 -0.0000020334 -0.0000020075 0.0000022254 -0.0000031610 0.0000127730 0.0000124271 0.0000064166 0.0000000914 -0.0000052846 0.0000303150 -0.0000243052 -0.0000326727 0.0000033021 0.0000005099 -0.0000018062 -0.0000079308 0.0000004124 -0.0000041797 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 15:52:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006381 -0.000000385 -0.000011062 2 1 0.000000000 0.000000000 0.000000000 3 1 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 1 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 1 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 12 1 0.000000000 0.000000000 0.000000000 13 6 0.000000000 0.000000000 0.000000000 14 1 0.000000000 0.000000000 0.000000000 15 1 0.000000000 0.000000000 0.000000000 16 6 0.000000000 0.000000000 0.000000000 17 1 0.000000000 0.000000000 0.000000000 18 1 0.000000000 0.000000000 0.000000000 19 6 0.000000000 0.000000000 0.000000000 20 1 0.000000000 0.000000000 0.000000000 21 1 0.000000000 0.000000000 0.000000000 22 6 0.000000000 0.000000000 0.000000000 23 1 0.000000000 0.000000000 0.000000000 24 1 0.000000000 0.000000000 0.000000000 25 6 0.000000000 0.000000000 0.000000000 26 1 0.000000000 0.000000000 0.000000000 27 1 0.000000000 0.000000000 0.000000000 28 6 0.000003740 -0.000001778 -0.000001412 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000012436 0.000045539 0.000051914 32 6 -0.000015398 -0.000034058 -0.000039878 33 6 0.000011173 -0.000006335 -0.000024375 34 6 0.000033448 -0.000015509 -0.000004477 35 1 0.000002033 0.000002008 -0.000002225 36 6 0.000003161 -0.000012773 -0.000012427 37 1 -0.000006417 -0.000000091 0.000005285 38 6 -0.000030315 0.000024305 0.000032673 39 1 -0.000003302 -0.000000510 0.000001806 40 1 0.000007931 -0.000000412 0.000004180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051914 RMS 0.000010533 Leave Link 716 at Tue Nov 17 15:52:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044608 RMS 0.000004265 Search for a local minimum. Step number 28 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- 0.00402 0.00518 0.00525 0.00539 0.00735 Eigenvalues --- 0.00809 0.01005 0.01018 0.01147 0.01327 Eigenvalues --- 0.01731 0.01867 0.02068 0.02180 0.02310 Eigenvalues --- 0.02527 0.03028 0.03341 0.03580 0.03634 Eigenvalues --- 0.03692 0.03951 0.03986 0.04113 0.04519 Eigenvalues --- 0.04736 0.04936 0.04957 0.04989 0.05015 Eigenvalues --- 0.05097 0.05260 0.05586 0.05979 0.06488 Eigenvalues --- 0.06851 0.07316 0.07567 0.07651 0.07700 Eigenvalues --- 0.08049 0.08231 0.08293 0.08312 0.08407 Eigenvalues --- 0.08458 0.08596 0.08699 0.08745 0.09045 Eigenvalues --- 0.11792 0.11843 0.12016 0.12244 0.12285 Eigenvalues --- 0.12368 0.12505 0.13342 0.13535 0.15721 Eigenvalues --- 0.15894 0.16041 0.16628 0.17753 0.20256 Eigenvalues --- 0.21775 0.21824 0.21896 0.21926 0.22251 Eigenvalues --- 0.23379 0.24009 0.27574 0.29330 0.29935 Eigenvalues --- 0.30050 0.30352 0.30412 0.30568 0.30619 Eigenvalues --- 0.30676 0.30766 0.31089 0.31090 0.31093 Eigenvalues --- 0.31094 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31373 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33605 0.34708 0.35224 Eigenvalues --- 0.36483 0.36488 0.36548 0.36660 0.40285 Eigenvalues --- 0.43150 0.50473 0.60602 0.685311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 71.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010589 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 R2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R3 2.87198 0.00000 0.00000 0.00000 0.00000 2.87198 R4 2.80334 0.00000 0.00000 -0.00001 -0.00001 2.80334 R5 2.12065 0.00000 0.00000 0.00000 0.00000 2.12065 R6 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 R7 2.88502 0.00000 0.00000 0.00000 0.00000 2.88501 R8 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R9 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 R10 2.87984 0.00000 0.00000 -0.00001 -0.00001 2.87983 R11 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 R12 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R13 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R14 2.11918 0.00000 0.00000 0.00000 0.00000 2.11918 R15 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 R16 2.89065 0.00000 0.00000 -0.00001 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0.00000 2.02928 R36 2.74781 0.00000 0.00000 0.00000 0.00000 2.74782 R37 2.03238 0.00000 0.00000 0.00001 0.00001 2.03239 R38 2.63558 0.00002 0.00000 0.00004 0.00004 2.63562 R39 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 R40 2.77096 -0.00001 0.00000 -0.00001 -0.00001 2.77095 R41 2.03540 0.00000 0.00000 -0.00001 -0.00001 2.03539 A1 1.89602 0.00000 0.00000 -0.00001 -0.00001 1.89601 A2 1.88743 0.00000 0.00000 -0.00001 -0.00001 1.88742 A3 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A4 1.97977 0.00000 0.00000 -0.00002 -0.00002 1.97975 A5 1.98205 0.00000 0.00000 -0.00002 -0.00002 1.98203 A6 1.78462 0.00000 0.00000 0.00006 0.00006 1.78469 A7 1.88847 0.00000 0.00000 0.00001 0.00001 1.88848 A8 1.94212 0.00000 0.00000 -0.00003 -0.00003 1.94210 A9 1.88385 0.00000 0.00000 0.00004 0.00004 1.88389 A10 1.88343 0.00000 0.00000 0.00000 0.00000 1.88342 A11 1.91313 0.00000 0.00000 0.00000 0.00000 1.91313 A12 1.95189 0.00000 0.00000 -0.00002 -0.00002 1.95187 A13 1.86993 0.00000 0.00000 0.00002 0.00002 1.86994 A14 1.92845 0.00000 0.00000 -0.00001 -0.00001 1.92844 A15 1.99854 0.00000 0.00000 -0.00001 -0.00001 1.99853 A16 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A17 1.86726 0.00000 0.00000 0.00002 0.00002 1.86728 A18 1.92367 0.00000 0.00000 -0.00001 -0.00001 1.92366 A19 1.91382 0.00000 0.00000 0.00000 0.00000 1.91382 A20 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A21 1.95347 0.00000 0.00000 0.00001 0.00001 1.95348 A22 1.86081 0.00000 0.00000 0.00000 0.00000 1.86081 A23 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A24 1.91873 0.00000 0.00000 -0.00001 -0.00001 1.91872 A25 1.88462 0.00000 0.00000 0.00001 0.00001 1.88462 A26 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 A27 2.00094 0.00000 0.00000 -0.00002 -0.00002 2.00093 A28 1.85728 0.00000 0.00000 0.00000 0.00000 1.85729 A29 1.87241 0.00000 0.00000 0.00001 0.00001 1.87242 A30 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A31 1.89651 0.00000 0.00000 0.00001 0.00001 1.89652 A32 1.90918 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -2.69614 D49 1.43599 0.00000 0.00000 -0.00001 -0.00001 1.43598 D50 -2.83498 0.00000 0.00000 0.00000 0.00000 -2.83499 D51 -0.68349 0.00000 0.00000 -0.00001 -0.00001 -0.68350 D52 -0.52275 0.00000 0.00000 0.00003 0.00003 -0.52272 D53 1.51870 0.00000 0.00000 0.00003 0.00003 1.51873 D54 -2.61497 0.00000 0.00000 0.00003 0.00003 -2.61494 D55 -2.63953 0.00000 0.00000 0.00003 0.00003 -2.63951 D56 -0.59808 0.00000 0.00000 0.00003 0.00003 -0.59806 D57 1.55143 0.00000 0.00000 0.00003 0.00003 1.55146 D58 1.62340 0.00000 0.00000 0.00002 0.00002 1.62342 D59 -2.61833 0.00000 0.00000 0.00002 0.00002 -2.61832 D60 -0.46882 0.00000 0.00000 0.00002 0.00002 -0.46880 D61 -1.26235 0.00000 0.00000 0.00002 0.00002 -1.26233 D62 0.77562 0.00000 0.00000 0.00003 0.00003 0.77565 D63 2.81508 0.00000 0.00000 0.00005 0.00005 2.81512 D64 2.92874 0.00000 0.00000 0.00002 0.00002 2.92876 D65 -1.31647 0.00000 0.00000 0.00003 0.00003 -1.31644 D66 0.72299 0.00000 0.00000 0.00004 0.00004 0.72303 D67 0.89586 0.00000 0.00000 0.00002 0.00002 0.89588 D68 2.93384 0.00000 0.00000 0.00003 0.00003 2.93387 D69 -1.30989 0.00000 0.00000 0.00004 0.00004 -1.30985 D70 0.86640 0.00000 0.00000 -0.00010 -0.00010 0.86630 D71 2.94449 0.00000 0.00000 -0.00011 -0.00011 2.94438 D72 -1.13984 0.00000 0.00000 -0.00013 -0.00013 -1.13997 D73 -1.33931 0.00000 0.00000 -0.00008 -0.00008 -1.33939 D74 0.73878 0.00000 0.00000 -0.00009 -0.00009 0.73870 D75 2.93763 0.00000 0.00000 -0.00010 -0.00010 2.93753 D76 2.90108 0.00000 0.00000 -0.00008 -0.00008 2.90099 D77 -1.30401 0.00000 0.00000 -0.00009 -0.00009 -1.30411 D78 0.89484 0.00000 0.00000 -0.00011 -0.00011 0.89473 D79 2.62684 0.00000 0.00000 0.00008 0.00008 2.62693 D80 -1.55515 0.00000 0.00000 0.00006 0.00006 -1.55509 D81 0.49444 0.00000 0.00000 0.00009 0.00009 0.49453 D82 0.60883 0.00000 0.00000 0.00006 0.00006 0.60889 D83 2.71003 0.00000 0.00000 0.00004 0.00004 2.71006 D84 -1.52357 0.00000 0.00000 0.00006 0.00006 -1.52350 D85 -1.44372 0.00000 0.00000 0.00007 0.00007 -1.44365 D86 0.65747 0.00000 0.00000 0.00005 0.00005 0.65752 D87 2.70706 0.00000 0.00000 0.00007 0.00007 2.70713 D88 1.38004 0.00000 0.00000 -0.00014 -0.00014 1.37990 D89 -1.66788 0.00000 0.00000 0.00004 0.00004 -1.66784 D90 -0.72944 0.00000 0.00000 -0.00013 -0.00013 -0.72958 D91 2.50582 0.00000 0.00000 0.00005 0.00005 2.50587 D92 -2.85846 0.00000 0.00000 -0.00011 -0.00011 -2.85857 D93 0.37681 0.00000 0.00000 0.00007 0.00007 0.37688 D94 2.50616 0.00000 0.00000 0.00008 0.00008 2.50625 D95 -0.57029 0.00000 0.00000 0.00009 0.00009 -0.57020 D96 -0.72976 -0.00001 0.00000 -0.00009 -0.00009 -0.72986 D97 2.47697 0.00000 0.00000 -0.00008 -0.00008 2.47688 D98 -1.98718 0.00000 0.00000 -0.00012 -0.00012 -1.98730 D99 0.11728 -0.00001 0.00000 -0.00022 -0.00022 0.11706 D100 1.24927 0.00000 0.00000 0.00006 0.00006 1.24933 D101 -2.92946 0.00000 0.00000 -0.00004 -0.00004 -2.92950 D102 -0.12181 0.00000 0.00000 0.00002 0.00002 -0.12178 D103 3.07918 0.00000 0.00000 0.00002 0.00002 3.07920 D104 2.95245 0.00000 0.00000 0.00001 0.00001 2.95246 D105 -0.12975 0.00000 0.00000 0.00001 0.00001 -0.12974 D106 -1.24940 -0.00001 0.00000 -0.00004 -0.00004 -1.24943 D107 1.98749 -0.00001 0.00000 -0.00009 -0.00009 1.98740 D108 2.92945 0.00000 0.00000 0.00003 0.00003 2.92948 D109 -0.11684 0.00000 0.00000 -0.00003 -0.00003 -0.11687 D110 -2.95211 0.00000 0.00000 -0.00030 -0.00030 -2.95241 D111 0.12158 0.00000 0.00000 0.00006 0.00006 0.12164 D112 0.13009 0.00000 0.00000 -0.00030 -0.00030 0.12979 D113 -3.07941 0.00000 0.00000 0.00006 0.00006 -3.07934 D114 -2.47702 0.00001 0.00000 0.00028 0.00028 -2.47674 D115 0.73025 0.00000 0.00000 -0.00006 -0.00006 0.73018 D116 0.56981 0.00000 0.00000 0.00033 0.00033 0.57014 D117 -2.50611 0.00000 0.00000 -0.00001 -0.00001 -2.50612 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.107445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1239 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1247 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5198 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4835 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1222 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1225 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5267 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1217 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5239 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1246 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1217 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5255 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1214 -DE/DX = 0.0 ! ! R15 R(13,15) 1.122 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5297 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1215 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1217 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5213 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1248 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5227 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1216 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1224 -DE/DX = 0.0 ! ! R25 R(22,25) 1.5225 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1221 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1226 -DE/DX = 0.0 ! ! R28 R(25,28) 1.521 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1247 -DE/DX = 0.0 ! ! R30 R(28,30) 1.1241 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4879 -DE/DX = 0.0 ! ! R32 R(31,32) 1.4662 -DE/DX = 0.0 ! ! R33 R(31,33) 1.4541 -DE/DX = 0.0 ! ! R34 R(32,34) 1.3947 -DE/DX = 0.0 ! ! R35 R(32,35) 1.0739 -DE/DX = 0.0 ! ! R36 R(33,36) 1.4541 -DE/DX = 0.0 ! ! R37 R(33,37) 1.0755 -DE/DX = 0.0 ! ! R38 R(34,38) 1.3947 -DE/DX = 0.0 ! ! R39 R(34,39) 1.0739 -DE/DX = 0.0 ! ! R40 R(36,38) 1.4663 -DE/DX = 0.0 ! ! R41 R(36,40) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1416 -DE/DX = 0.0 ! ! A3 A(2,1,38) 110.6112 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.4323 -DE/DX = 0.0 ! ! A5 A(3,1,38) 113.5631 -DE/DX = 0.0 ! ! A6 A(4,1,38) 102.2514 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.2014 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.2755 -DE/DX = 0.0 ! ! A9 A(1,4,7) 107.9368 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9124 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6141 -DE/DX = 0.0 ! ! A12 A(6,4,7) 111.8353 -DE/DX = 0.0 ! ! A13 A(4,7,8) 107.1389 -DE/DX = 0.0 ! ! A14 A(4,7,9) 110.4921 -DE/DX = 0.0 ! ! A15 A(4,7,10) 114.5077 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1297 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.9863 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.2184 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.6536 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.1239 -DE/DX = 0.0 ! ! A21 A(7,10,13) 111.9254 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.6166 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.4428 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.935 -DE/DX = 0.0 ! ! A25 A(10,13,14) 107.9805 -DE/DX = 0.0 ! ! A26 A(10,13,15) 110.2044 -DE/DX = 0.0 ! ! A27 A(10,13,16) 114.6455 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.4145 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.2812 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.9304 -DE/DX = 0.0 ! ! A31 A(13,16,17) 108.6622 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.3881 -DE/DX = 0.0 ! ! A33 A(13,16,19) 113.6175 -DE/DX = 0.0 ! ! A34 A(17,16,18) 105.9964 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.9385 -DE/DX = 0.0 ! ! A36 A(18,16,19) 109.9475 -DE/DX = 0.0 ! ! A37 A(16,19,20) 108.3025 -DE/DX = 0.0 ! ! A38 A(16,19,21) 110.5416 -DE/DX = 0.0 ! ! A39 A(16,19,22) 112.8033 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.0355 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.3151 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.6426 -DE/DX = 0.0 ! ! A43 A(19,22,23) 111.8967 -DE/DX = 0.0 ! ! A44 A(19,22,24) 106.7191 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.7464 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.0334 -DE/DX = 0.0 ! ! A47 A(23,22,25) 111.9016 -DE/DX = 0.0 ! ! A48 A(24,22,25) 107.1709 -DE/DX = 0.0 ! ! A49 A(22,25,26) 107.51 -DE/DX = 0.0 ! ! A50 A(22,25,27) 113.6733 -DE/DX = 0.0 ! ! A51 A(22,25,28) 108.8525 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.6687 -DE/DX = 0.0 ! ! A53 A(26,25,28) 106.4672 -DE/DX = 0.0 ! ! A54 A(27,25,28) 112.3036 -DE/DX = 0.0 ! ! A55 A(25,28,29) 111.5275 -DE/DX = 0.0 ! ! A56 A(25,28,30) 109.7645 -DE/DX = 0.0 ! ! A57 A(25,28,31) 103.2266 -DE/DX = 0.0 ! ! A58 A(29,28,30) 108.5892 -DE/DX = 0.0 ! ! A59 A(29,28,31) 113.4716 -DE/DX = 0.0 ! ! A60 A(30,28,31) 110.1634 -DE/DX = 0.0 ! ! A61 A(28,31,32) 119.3275 -DE/DX = 0.0 ! ! A62 A(28,31,33) 119.8813 -DE/DX = 0.0 ! ! A63 A(32,31,33) 120.5704 -DE/DX = 0.0 ! ! A64 A(31,32,34) 115.5801 -DE/DX = 0.0 ! ! A65 A(31,32,35) 120.6415 -DE/DX = 0.0 ! ! A66 A(34,32,35) 123.6651 -DE/DX = 0.0 ! ! A67 A(31,33,36) 83.2421 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.7862 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.7933 -DE/DX = 0.0 ! ! A70 A(32,34,38) 112.9684 -DE/DX = 0.0 ! ! A71 A(32,34,39) 123.4677 -DE/DX = 0.0 ! ! A72 A(38,34,39) 123.4708 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.5567 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.8941 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.3264 -DE/DX = 0.0 ! ! A76 A(1,38,34) 123.6684 -DE/DX = 0.0 ! ! A77 A(1,38,36) 120.6346 -DE/DX = 0.0 ! ! A78 A(34,38,36) 115.5818 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.212 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 44.8216 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -78.2427 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 42.6506 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -75.7398 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 161.1959 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -80.0301 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 161.5795 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 38.5152 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 14.65 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -161.2713 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 137.0921 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -38.8292 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -100.316 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 83.7626 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 37.0861 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 153.4644 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -81.376 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 154.7248 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -88.897 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 36.2626 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -85.6363 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 30.742 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 155.9016 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 40.4055 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -76.0326 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 162.0581 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -78.1429 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 165.4191 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 43.5097 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 165.7088 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 49.2708 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -72.6386 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 76.8256 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -39.024 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -163.6682 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -161.4006 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 82.7498 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -41.8944 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -44.6175 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -160.4671 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 74.8887 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -152.9351 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -37.6439 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 85.6278 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -33.0393 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 82.2518 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -154.4764 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 82.2762 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -162.4327 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -39.1609 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -29.9513 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 87.0152 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -149.8266 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -151.234 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -34.2675 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 88.8906 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 93.014 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -150.0195 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -26.8613 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -72.3275 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 44.44 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 161.2921 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 167.8044 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -75.4281 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 41.424 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 51.3293 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 168.0968 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -75.0512 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 49.6409 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 168.7069 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -65.3082 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -76.7368 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 42.3292 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 168.3141 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 166.2195 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -74.7145 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 51.2704 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) 150.507 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -89.1034 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 28.3295 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 34.8835 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 155.273 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -87.294 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -82.7193 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 37.6702 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 155.1032 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 79.0704 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -95.5626 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -41.794 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 143.573 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -163.7775 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 21.5895 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) 143.5927 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) -32.6754 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) -41.8122 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) 141.9198 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) -113.857 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) 6.7195 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) 71.5777 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) -167.8458 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -6.979 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 176.4239 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) 169.1629 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) -7.4342 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) -71.5853 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) 113.875 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) 167.8451 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) -6.6946 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) -169.1434 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) 6.966 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) 7.4535 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) -176.437 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -141.9229 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 41.84 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 32.6476 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -143.5895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 35 0.900 Angstoms. Leave Link 103 at Tue Nov 17 15:52:04 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403123 1.590880 1.918147 2 1 0 -0.602608 0.526764 1.616384 3 1 0 -1.146129 1.885319 2.709528 4 6 0 -0.472777 2.457282 0.671455 5 1 0 -0.584134 3.526516 0.993440 6 1 0 -1.362561 2.192275 0.040455 7 6 0 0.837181 2.286269 -0.093744 8 1 0 1.143146 1.211364 0.010339 9 1 0 0.681430 2.481020 -1.187329 10 6 0 1.991521 3.130693 0.432427 11 1 0 1.976372 3.133332 1.556943 12 1 0 1.846787 4.194443 0.107171 13 6 0 3.342167 2.616656 -0.055991 14 1 0 3.468441 2.935591 -1.123662 15 1 0 3.352501 1.494673 -0.056899 16 6 0 4.546609 3.148572 0.722636 17 1 0 5.441096 3.145438 0.046136 18 1 0 4.369105 4.222052 0.995428 19 6 0 4.869333 2.342235 1.971589 20 1 0 3.911845 1.902745 2.365481 21 1 0 5.546716 1.483611 1.721683 22 6 0 5.497211 3.185832 3.072786 23 1 0 6.553338 3.473686 2.828461 24 1 0 4.902472 4.135904 3.130529 25 6 0 5.393429 2.507300 4.431727 26 1 0 5.761036 1.453871 4.312058 27 1 0 6.014753 2.996541 5.228426 28 6 0 3.926574 2.410354 4.821907 29 1 0 3.731573 1.515961 5.475371 30 1 0 3.619909 3.336212 5.380839 31 6 0 3.228506 2.348806 3.509342 32 6 0 3.191147 1.080527 2.774581 33 6 0 2.694868 3.563854 2.914947 34 6 0 2.009692 0.821500 2.080039 35 1 0 4.009275 0.387729 2.836681 36 6 0 1.416357 2.911623 3.148088 37 1 0 2.899890 4.516207 3.370653 38 6 0 1.009436 1.758218 2.339268 39 1 0 1.866245 -0.040938 1.456408 40 1 0 0.722851 3.328397 3.859048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123921 0.000000 3 H 1.124738 1.826486 0.000000 4 C 1.519785 2.153288 2.221325 0.000000 5 H 2.152797 3.063807 2.440149 1.122201 0.000000 6 H 2.192698 2.415576 2.695369 1.122544 1.815028 7 C 2.463661 2.844888 3.457255 1.526684 2.177228 8 H 2.484897 2.468950 3.602863 2.144900 3.051216 9 H 3.407724 3.650845 4.345149 2.188112 2.729554 10 C 3.211341 3.861568 4.071977 2.565810 2.665598 11 H 2.858605 3.667270 3.554716 2.690625 2.651098 12 H 3.888478 4.661451 4.589320 2.952375 2.672260 13 C 4.356218 4.767152 5.322383 3.886949 4.164732 14 H 5.103907 5.466603 6.090212 4.357112 4.610280 15 H 4.244381 4.402228 5.295601 4.011217 4.552877 16 C 5.324989 5.846974 6.160424 5.067025 5.151767 17 H 6.330559 6.771226 7.216169 5.986525 6.111138 18 H 5.527082 6.225646 6.230271 5.163642 5.001835 19 C 5.325992 5.776179 6.077756 5.499247 5.665651 20 H 4.349290 4.778573 5.069692 4.733091 4.973225 21 H 5.954049 6.224213 6.777270 6.187513 6.503163 22 C 6.220210 6.811721 6.779179 6.475951 6.436032 23 H 7.264020 7.833329 7.862497 7.419706 7.369777 24 H 6.008024 6.754586 6.467453 6.144763 5.919574 25 C 6.384193 6.913837 6.791072 6.968107 6.970788 26 H 6.614109 6.972958 7.103744 7.288432 7.454546 27 H 7.356831 7.933228 7.671890 7.946372 7.858835 28 C 5.277275 5.859759 5.519975 6.048367 6.020753 29 H 5.454829 5.886885 5.619456 6.452925 6.538759 30 H 5.587594 6.316151 5.652974 6.300864 6.079430 31 C 4.036717 4.645488 4.471236 4.665283 4.717307 32 C 3.729976 4.005079 4.411790 4.443302 4.838190 33 C 3.805757 4.667283 4.196777 4.036301 3.800715 34 C 2.537682 2.669449 3.389274 3.289763 3.902018 35 H 4.664818 4.772622 5.370022 5.390736 5.860796 36 C 2.562738 3.479927 2.794990 3.147850 3.003759 37 H 4.645127 5.591118 4.871235 4.785365 4.332327 38 C 1.483465 2.153538 2.190824 2.338214 2.734520 39 H 2.833031 2.538329 3.788822 3.511165 4.352634 40 H 2.837936 3.825641 2.626206 3.514130 3.155815 6 7 8 9 10 6 H 0.000000 7 C 2.205835 0.000000 8 H 2.691034 1.122439 0.000000 9 H 2.401817 1.121656 1.805441 0.000000 10 C 3.504873 1.523946 2.140496 2.182206 0.000000 11 H 3.786000 2.177163 2.603883 3.103773 1.124621 12 H 3.783258 2.168133 3.066471 2.443277 1.121741 13 C 4.724814 2.526962 2.610544 2.894450 1.525461 14 H 5.024567 2.899290 3.109006 2.824557 2.154245 15 H 4.767382 2.637199 2.228460 3.063555 2.183636 16 C 6.024796 3.894857 3.980415 4.362706 2.571579 17 H 6.870102 4.685486 4.713205 4.961584 3.471168 18 H 6.154995 4.172295 4.521223 4.625427 2.675994 19 C 6.525969 4.530672 4.360028 5.247528 3.357453 20 H 5.771389 3.955812 3.700054 4.836574 2.988679 21 H 7.146107 5.110750 4.732256 5.755709 4.124861 22 C 7.565624 5.705438 5.677587 6.468160 4.389124 23 H 8.489785 6.528683 6.506158 7.182706 5.164184 24 H 7.250992 5.508510 5.693949 6.260969 4.094367 25 C 8.063864 6.425585 6.268415 7.333309 5.287344 26 H 8.338912 6.659454 6.315734 7.556499 5.663260 27 H 9.054647 7.459037 7.358522 8.358948 6.261470 28 C 7.133357 5.807183 5.686496 6.829851 4.850862 29 H 7.479699 6.323442 6.054693 7.390959 5.573726 30 H 7.392787 6.230331 6.284234 7.246160 5.213508 31 C 5.756350 4.324879 4.229128 5.344511 3.407182 32 C 5.426572 3.901572 3.442740 4.894567 3.335862 33 C 5.158164 3.759714 4.047072 4.696288 2.616339 34 C 4.172651 2.871526 2.277400 3.897945 2.836781 35 H 6.319168 4.717417 4.108683 5.625751 4.168407 36 C 4.230511 3.352013 3.579245 4.418300 2.784533 37 H 5.887220 4.607542 5.029895 5.462485 3.373123 38 C 3.331563 2.495608 2.396005 3.614819 2.546414 39 H 4.173410 2.979569 2.045054 3.841015 3.335187 40 H 4.496817 4.089458 4.412600 5.117194 3.659282 11 12 13 14 15 11 H 0.000000 12 H 1.801273 0.000000 13 C 2.175754 2.179953 0.000000 14 H 3.074250 2.393621 1.121421 0.000000 15 H 2.680190 3.095617 1.122031 1.796572 0.000000 16 C 2.702299 2.960014 1.529666 2.148633 2.183793 17 H 3.779815 3.744756 2.166921 2.303004 2.664183 18 H 2.688082 2.674295 2.176553 2.637560 3.095072 19 C 3.027704 4.005310 2.553160 3.448934 2.670937 20 H 2.431900 3.823128 2.587998 3.665720 2.519388 21 H 3.936506 4.862585 3.050239 3.810966 2.824545 22 C 3.833647 4.810173 3.841540 4.667838 4.153881 23 H 4.762481 5.484208 4.400703 5.042361 4.742062 24 H 3.470358 4.298992 3.859609 4.647078 4.420204 25 C 4.509166 5.841824 4.935509 5.895028 5.033742 26 H 4.973422 6.364993 5.126680 6.082642 4.989036 27 H 5.459581 6.710749 5.933978 6.843715 6.105559 28 C 3.871173 5.453184 4.917112 5.986280 4.997077 29 H 4.588104 6.288421 5.653241 6.755133 5.545282 30 H 4.167080 5.629573 5.491268 6.518586 5.747326 31 C 2.448507 4.109780 3.577187 4.676175 3.669195 32 C 2.678121 4.314957 3.224072 4.326021 2.866152 33 C 1.595544 3.000081 3.184753 4.159746 3.680469 34 C 2.370508 3.910944 3.092038 4.106219 2.612049 35 H 3.648117 5.159229 3.712237 4.740086 3.166936 36 C 1.701328 3.328373 3.749917 4.739143 4.003541 37 H 2.460645 3.444252 3.942815 4.797964 4.591582 38 C 1.854168 3.408607 3.451930 4.407358 3.361700 39 H 3.177770 4.445139 3.395365 4.252472 2.618617 40 H 2.628508 4.011215 4.763919 5.702628 5.060854 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121732 1.791485 0.000000 19 C 1.521253 2.163196 2.176425 0.000000 20 H 2.157302 3.043396 2.732273 1.124760 0.000000 21 H 2.184126 2.362263 3.068106 1.121846 1.806364 22 C 2.535397 3.027440 2.581045 1.522669 2.158698 23 H 2.926970 3.014326 2.948039 2.202336 3.108004 24 H 2.626673 3.283995 2.202398 2.135764 2.560007 25 C 3.858198 4.432032 3.974640 2.520755 2.613417 26 H 4.150998 4.600201 4.538758 2.657465 2.722159 27 H 4.741382 5.216070 4.704073 3.513843 3.716862 28 C 4.211108 5.063805 4.256762 3.002957 2.508368 29 H 5.090991 5.920664 5.272500 3.775409 3.139030 30 H 4.753192 5.640228 4.536280 3.764576 3.351482 31 C 3.184769 4.186166 3.336133 2.248787 1.405113 32 C 3.213186 4.095186 3.797651 2.247891 1.167395 33 C 2.899591 3.993359 2.630750 2.666566 2.131251 34 C 3.700508 4.616491 4.278664 3.240670 2.206526 35 H 3.518546 4.176388 4.268691 2.303948 1.589589 36 C 3.967044 5.086778 3.881996 3.692072 2.803172 37 H 3.405011 4.403311 2.808347 3.249960 2.977349 38 C 4.130155 5.179040 4.377644 3.921106 2.906124 39 H 4.230337 4.992136 4.964866 3.868264 2.964591 40 H 4.948792 6.069070 4.721664 4.661366 3.799067 21 22 23 24 25 21 H 0.000000 22 C 2.173819 0.000000 23 H 2.489708 1.121588 0.000000 24 H 3.071573 1.122358 1.804200 0.000000 25 C 2.900996 1.522464 2.202216 2.141613 0.000000 26 H 2.599396 2.145946 2.628394 3.053922 1.122126 27 H 3.847761 2.224963 2.505509 2.633721 1.122555 28 C 3.618716 2.475418 3.464736 2.605889 1.520955 29 H 4.169648 3.417361 4.336033 3.705858 2.198570 30 H 4.531461 2.978923 3.890827 2.710787 2.175610 31 C 3.052604 2.457279 3.575398 2.477778 2.358561 32 C 2.611470 3.136744 4.127280 3.520037 3.103524 33 C 3.726168 2.832127 3.860493 2.290684 3.270957 34 C 3.616262 4.328788 5.314033 4.522939 4.452194 35 H 2.192693 3.177904 3.999432 3.864319 2.992095 36 C 4.597142 4.090750 5.177514 3.694884 4.198608 37 H 4.349877 2.933377 3.837773 2.052468 3.373325 38 C 4.587345 4.766158 5.823830 4.629818 4.915171 39 H 3.992554 5.119437 6.016972 5.428385 5.271344 40 H 5.589387 4.840770 5.922652 4.318801 4.776658 26 27 28 29 30 26 H 0.000000 27 H 1.812163 0.000000 28 C 2.130741 2.206664 0.000000 29 H 2.340058 2.732400 1.124713 0.000000 30 H 3.044654 2.423609 1.124126 1.826121 0.000000 31 C 2.803385 3.337362 1.487923 2.193621 2.151898 32 C 3.017871 4.203001 2.549674 2.788535 3.473403 33 C 3.975592 4.086033 2.546401 3.438661 2.643510 34 C 4.410712 5.539283 3.703611 3.869810 4.451051 35 H 2.526274 4.067958 2.835308 2.883177 3.913808 36 C 4.728224 5.047798 3.058452 3.567119 3.165611 37 H 4.295381 3.932312 2.755873 3.758059 2.439603 38 C 5.153855 5.910489 3.885675 4.159791 4.307643 39 H 5.055550 6.376874 4.645468 4.696323 5.466410 40 H 5.394661 5.476272 3.468968 3.866502 3.272439 31 32 33 34 35 31 C 0.000000 32 C 1.466220 0.000000 33 C 1.454104 2.536318 0.000000 34 C 2.420966 1.394747 2.947379 0.000000 35 H 2.215377 1.073852 3.438249 2.181512 0.000000 36 C 1.931619 2.577266 1.454081 2.421030 3.631836 37 H 2.196554 3.499147 1.075490 4.013601 4.308153 38 C 2.577234 2.325646 2.536219 1.394687 3.335370 39 H 3.432370 2.179594 3.975987 1.073914 2.584857 40 H 2.712969 3.510196 2.199004 3.332471 4.526957 36 37 38 39 40 36 C 0.000000 37 H 2.196610 0.000000 38 C 1.466328 3.499153 0.000000 39 H 3.432462 5.049784 2.179570 0.000000 40 H 1.077087 2.527632 2.203934 4.293303 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0316475 0.4762183 0.3873925 Leave Link 202 at Tue Nov 17 15:52:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-2-1-5\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09\ 17-Nov-2009\0\\#p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read nosy mm pop=full opt=conical\\oniom calc of bchdt at con s1\\0,1\C,-0.40312 31996,1.590880213,1.9181471089\H,-0.6026081499,0.5267640843,1.61638386 83\H,-1.1461293886,1.8853191415,2.7095281488\C,-0.4727769965,2.4572823 88,0.6714552456\H,-0.5841343719,3.5265163324,0.9934400895\H,-1.3625609 048,2.1922751047,0.0404554552\C,0.8371805242,2.2862685646,-0.093744333 7\H,1.1431461059,1.2113638401,0.0103390882\H,0.6814297184,2.4810197216 ,-1.1873285113\C,1.9915210446,3.1306930121,0.4324265051\H,1.9763717857 ,3.1333319703,1.5569425213\H,1.8467867229,4.194442502,0.1071714216\C,3 .3421669803,2.6166559886,-0.0559913941\H,3.4684414723,2.9355913393,-1. 1236620429\H,3.3525007637,1.4946734158,-0.0568987145\C,4.5466094193,3. 1485724181,0.7226363942\H,5.4410962351,3.1454384877,0.0461355949\H,4.3 691053171,4.2220520493,0.9954282696\C,4.8693330606,2.3422354299,1.9715 887338\H,3.9118454279,1.9027451832,2.3654813721\H,5.5467161921,1.48361 05674,1.7216829413\C,5.4972114047,3.1858315813,3.0727864451\H,6.553338 2771,3.473685935,2.8284606747\H,4.9024718953,4.1359038405,3.1305294308 \C,5.3934288762,2.5073001191,4.4317272505\H,5.7610355961,1.4538714986, 4.3120576899\H,6.0147527518,2.9965413086,5.228426129\C,3.9265735365,2. 4103542137,4.8219073295\H,3.7315729567,1.5159612532,5.4753706759\H,3.6 199092658,3.3362116998,5.3808387035\C,3.228505507,2.3488055893,3.50934 23356\C,3.1911473201,1.0805269043,2.7745810324\C,2.6948678961,3.563853 9018,2.9149467542\C,2.0096919873,0.8215001943,2.0800388807\H,4.0092747 08,0.3877294862,2.8366810581\C,1.4163568642,2.9116228644,3.1480880614\ H,2.8998900932,4.5162067179,3.3706527241\C,1.0094358643,1.7582179658,2 .339268244\H,1.8662449415,-0.0409376674,1.4564077689\H,0.7228506592,3. 32839729,3.8590477297\\Version=EM64L-GDVRevH.01\HF=0.2135814\RMSD=7.47 5e-09\RMSF=1.053e-05\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 3 hours 8 minutes 39.2 seconds. File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 140 Scr= 1 Normal termination of Gaussian DV at Tue Nov 17 15:52:07 2009.