Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3133757.cx1/Gau-21357.inp -scrdir=/tmp/pbs.3133757.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21358. 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 16-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_con_alt1 %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 Mon Nov 16 10:22:29 2009, MaxMem= 104857600 cpu: 0.1 (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 2.04537 3.10453 4.15973 H C 0 1.60118 0.63732 2.92935 H H 0 3.43175 0.02055 3.85751 H C 0 1.19998 2.9955 2.57 H H 0 2.2181 4.06162 4.62009 H C 0 0.70185 1.69176 2.71363 H H 0 1.44252 -0.31131 2.44694 H H 0 0.5178 3.81444 2.42294 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 Mon Nov 16 10:22:29 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(11,36) 1.6262 estimate D2E/DX2 ! ! R15 R(13,14) 1.1215 estimate D2E/DX2 ! ! R16 R(13,15) 1.1219 estimate D2E/DX2 ! ! R17 R(13,16) 1.5191 estimate D2E/DX2 ! ! R18 R(16,17) 1.1215 estimate D2E/DX2 ! ! R19 R(16,18) 1.1219 estimate D2E/DX2 ! ! R20 R(16,19) 1.5164 estimate D2E/DX2 ! ! R21 R(19,20) 1.1247 estimate D2E/DX2 ! ! R22 R(19,21) 1.1218 estimate D2E/DX2 ! ! R23 R(19,22) 1.5158 estimate D2E/DX2 ! ! R24 R(22,23) 1.1216 estimate D2E/DX2 ! ! R25 R(22,24) 1.1224 estimate D2E/DX2 ! ! R26 R(22,25) 1.5185 estimate D2E/DX2 ! ! R27 R(25,26) 1.1222 estimate D2E/DX2 ! ! R28 R(25,27) 1.1225 estimate D2E/DX2 ! ! R29 R(25,28) 1.523 estimate D2E/DX2 ! ! R30 R(28,29) 1.1247 estimate D2E/DX2 ! ! R31 R(28,30) 1.124 estimate D2E/DX2 ! ! R32 R(28,31) 1.4738 estimate D2E/DX2 ! ! R33 R(31,32) 1.403 estimate D2E/DX2 ! ! R34 R(31,33) 1.4026 estimate D2E/DX2 ! ! R35 R(32,34) 1.3944 estimate D2E/DX2 ! ! R36 R(32,35) 1.0759 estimate D2E/DX2 ! ! R37 R(33,36) 1.8038 estimate D2E/DX2 ! ! R38 R(33,37) 1.076 estimate D2E/DX2 ! ! R39 R(34,38) 1.4026 estimate D2E/DX2 ! ! R40 R(34,39) 1.076 estimate D2E/DX2 ! ! R41 R(36,38) 1.403 estimate D2E/DX2 ! ! R42 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) 120.4193 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) 111.5047 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.9531 estimate D2E/DX2 ! ! A69 A(36,33,37) 120.4015 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) 97.6048 estimate D2E/DX2 ! ! A74 A(33,36,40) 111.8139 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) 107.0174 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) 150.6145 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 127.6851 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -91.9663 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -111.499 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 28.8495 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) -111.4044 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -55.6959 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 127.7827 estimate D2E/DX2 ! ! D92 D(30,28,31,32) -173.1194 estimate D2E/DX2 ! ! D93 D(30,28,31,33) 10.3593 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) 4.1811 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -178.8323 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 144.0935 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -4.6461 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -32.4708 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) 56.7431 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -176.9146 estimate D2E/DX2 ! ! D108 D(37,33,36,38) -154.6762 estimate D2E/DX2 ! ! D109 D(37,33,36,40) -28.3338 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 173.0647 estimate D2E/DX2 ! ! D111 D(32,34,38,36) 37.37 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -4.6443 estimate D2E/DX2 ! ! D113 D(39,34,38,36) -140.339 estimate D2E/DX2 ! ! D114 D(33,36,38,1) 160.7446 estimate D2E/DX2 ! ! D115 D(33,36,38,34) -58.2984 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 40.2083 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 Mon Nov 16 10:22:30 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 2.045366 3.104526 4.159730 34 6 0 1.601181 0.637316 2.929351 35 1 0 3.431746 0.020554 3.857510 36 6 0 1.199976 2.995496 2.570002 37 1 0 2.218098 4.061616 4.620087 38 6 0 0.701849 1.691764 2.713632 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.517801 3.814435 2.422945 --------------------------------------------------------------------- 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 3.773291 4.566143 4.126044 4.349619 4.115900 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 2.313165 3.246328 2.852185 2.567720 2.377393 37 H 4.631043 5.517400 4.857364 5.051750 4.608186 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 2.540886 3.631092 2.760176 2.475099 1.838755 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 5.426606 4.564492 4.607593 5.657055 3.981952 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 3.662592 2.891802 3.146619 3.966042 2.571121 37 H 6.116762 5.296770 5.484489 6.339862 4.514318 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 3.456895 3.133326 3.693256 4.065495 2.811300 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 2.865251 4.482355 4.774493 5.777557 5.106614 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 1.626211 3.067407 3.741497 4.650736 4.098911 37 H 3.406381 4.806817 5.285416 6.205614 5.781031 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 2.070409 2.912606 4.181372 4.915993 4.714931 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 4.461256 5.515081 4.182385 3.821813 3.157073 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 3.995277 5.116366 3.814138 3.816600 3.003403 37 H 4.778275 5.770217 4.269426 4.268024 3.841005 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 4.512946 5.607231 4.125735 4.610492 3.928521 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 4.763821 3.551367 4.602469 2.972392 3.516668 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 4.768167 4.187040 5.221206 3.683743 4.582637 37 H 5.271785 3.681898 4.594742 2.857505 3.741911 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 5.622032 4.910172 5.867423 4.229797 5.441159 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 4.044439 4.395148 2.496472 3.273464 2.583251 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 4.880786 5.610056 3.972792 4.785245 4.243580 37 H 4.505191 4.425411 2.708703 3.536488 2.324020 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 5.850399 6.408736 4.788952 5.634051 4.860885 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 2.792537 0.000000 35 H 2.150377 1.075940 3.394742 2.143092 0.000000 36 C 2.660053 2.896913 1.803832 2.418907 3.935575 37 H 2.152209 3.396238 1.076005 3.868463 4.287732 38 C 2.813316 2.426736 2.427372 1.402567 3.399079 39 H 3.398498 2.141466 3.868465 1.076005 2.461069 40 H 3.562339 3.941023 2.419473 3.394738 4.994255 36 37 38 39 40 36 C 0.000000 37 H 2.525081 0.000000 38 C 1.403024 3.398497 0.000000 39 H 3.317974 4.944349 2.152215 0.000000 40 H 1.075942 2.789183 2.150373 4.228176 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): 0.7372817 0.4779336 0.3351336 Leave Link 202 at Mon Nov 16 10:22:30 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 Mon Nov 16 10:22:30 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= 559.836308049 ECS= 6.463752812 EG= 0.711932209 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.011993070 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 654.4518445790 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 Mon Nov 16 10:22:30 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Mon Nov 16 10:22:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:22:30 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_alt1.chk B after Tr= 0.049410 -0.011325 -0.087153 Rot= 0.999967 0.005754 0.005040 0.002831 Ang= 0.93 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 10:22:31 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= 0.460371005032357 DIIS: error= 5.30D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.460371005032357 IErMin= 1 ErrMin= 5.30D-02 ErrMax= 5.30D-02 EMaxC= 1.00D-01 BMatC= 5.61D-02 BMatP= 5.61D-02 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-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=6.17D-03 MaxDP=1.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.208960991637014 Delta-E= -0.251410013395 Rises=F Damp=F DIIS: error= 2.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208960991637014 IErMin= 2 ErrMin= 2.11D-02 ErrMax= 2.11D-02 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 5.61D-02 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: -0.523D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.412D+00 0.141D+01 RMSDP=4.16D-03 MaxDP=9.52D-02 DE=-2.51D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.139334641431105 Delta-E= -0.069626350206 Rises=F Damp=F DIIS: error= 5.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.139334641431105 IErMin= 3 ErrMin= 5.92D-03 ErrMax= 5.92D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.92D-02 Coeff-Com: 0.267D+00-0.106D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.251D+00-0.995D+00 0.174D+01 RMSDP=2.20D-03 MaxDP=4.50D-02 DE=-6.96D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.128280781628746 Delta-E= -0.011053859802 Rises=F Damp=F DIIS: error= 8.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.128280781628746 IErMin= 4 ErrMin= 8.55D-04 ErrMax= 8.55D-04 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.55D-03 Coeff-Com: -0.588D-01 0.259D+00-0.613D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.583D-01 0.256D+00-0.608D+00 0.141D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.11D-04 MaxDP=8.64D-03 DE=-1.11D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.127703337580556 Delta-E= -0.000577444048 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.127703337580556 IErMin= 5 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 5.17D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.221D-02-0.181D-01 0.114D+00-0.667D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.220D-02-0.180D-01 0.113D+00-0.664D+00 0.157D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=4.06D-03 DE=-5.77D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.127585393494655 Delta-E= -0.000117944086 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.127585393494655 IErMin= 6 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 9.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.448D-02-0.186D-01 0.301D-01 0.241D-01-0.576D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.447D-02-0.185D-01 0.301D-01 0.241D-01-0.575D+00 0.153D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.40D-03 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.127555546695362 Delta-E= -0.000029846799 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.127555546695362 IErMin= 7 ErrMin= 7.48D-05 ErrMax= 7.48D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-03 0.321D-02-0.126D-01 0.576D-01-0.574D-01-0.399D+00 Coeff-Com: 0.141D+01 Coeff: -0.614D-03 0.321D-02-0.126D-01 0.576D-01-0.574D-01-0.399D+00 Coeff: 0.141D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=5.83D-05 MaxDP=1.18D-03 DE=-2.98D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.127550004677573 Delta-E= -0.000005542018 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.127550004677573 IErMin= 8 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-03 0.127D-02-0.234D-02 0.152D-02 0.254D-01-0.472D-01 Coeff-Com: -0.379D+00 0.140D+01 Coeff: -0.301D-03 0.127D-02-0.234D-02 0.152D-02 0.254D-01-0.472D-01 Coeff: -0.379D+00 0.140D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=5.26D-04 DE=-5.54D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.127549029508600 Delta-E= -0.000000975169 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.127549029508600 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.564D-03-0.155D-02 0.443D-02-0.789D-02 0.196D-01 Coeff-Com: -0.139D-01-0.358D+00 0.136D+01 Coeff: -0.118D-03 0.564D-03-0.155D-02 0.443D-02-0.789D-02 0.196D-01 Coeff: -0.139D-01-0.358D+00 0.136D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=1.69D-04 DE=-9.75D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.127548897743623 Delta-E= -0.000000131765 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.127548897743623 IErMin=10 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.140D-03-0.243D-03 0.206D-03-0.214D-03 0.706D-03 Coeff-Com: 0.993D-02 0.202D-01-0.430D+00 0.140D+01 Coeff: -0.387D-04 0.140D-03-0.243D-03 0.206D-03-0.214D-03 0.706D-03 Coeff: 0.993D-02 0.202D-01-0.430D+00 0.140D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=5.09D-05 DE=-1.32D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.127548879389110 Delta-E= -0.000000018355 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.127548879389110 IErMin=11 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-05 0.302D-04-0.894D-04 0.334D-03-0.909D-03 0.127D-02 Coeff-Com: -0.267D-02 0.250D-02 0.894D-01-0.623D+00 0.153D+01 Coeff: -0.522D-05 0.302D-04-0.894D-04 0.334D-03-0.909D-03 0.127D-02 Coeff: -0.267D-02 0.250D-02 0.894D-01-0.623D+00 0.153D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.55D-05 DE=-1.84D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.127548876212472 Delta-E= -0.000000003177 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.127548876212472 IErMin=12 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-05 0.256D-04-0.595D-04 0.161D-03-0.306D-03 0.166D-03 Coeff-Com: 0.621D-03-0.880D-03-0.185D-01 0.161D+00-0.732D+00 0.159D+01 Coeff: -0.670D-05 0.256D-04-0.595D-04 0.161D-03-0.306D-03 0.166D-03 Coeff: 0.621D-03-0.880D-03-0.185D-01 0.161D+00-0.732D+00 0.159D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.62D-07 MaxDP=1.29D-05 DE=-3.18D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.127548875685875 Delta-E= -0.000000000527 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.127548875685875 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-06 0.592D-06-0.306D-05 0.130D-04-0.419D-04 0.995D-04 Coeff-Com: -0.349D-03 0.836D-03 0.178D-02-0.193D-01 0.121D+00-0.548D+00 Coeff-Com: 0.144D+01 Coeff: 0.159D-06 0.592D-06-0.306D-05 0.130D-04-0.419D-04 0.995D-04 Coeff: -0.349D-03 0.836D-03 0.178D-02-0.193D-01 0.121D+00-0.548D+00 Coeff: 0.144D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=4.63D-06 DE=-5.27D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.127548875621415 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.127548875621415 IErMin=14 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 6.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-06 0.113D-05-0.444D-05 0.197D-04-0.404D-04 0.224D-04 Coeff-Com: 0.312D-04-0.183D-03 0.978D-04 0.378D-02-0.124D-01 0.624D-01 Coeff-Com: -0.455D+00 0.140D+01 Coeff: -0.241D-06 0.113D-05-0.444D-05 0.197D-04-0.404D-04 0.224D-04 Coeff: 0.312D-04-0.183D-03 0.978D-04 0.378D-02-0.124D-01 0.624D-01 Coeff: -0.455D+00 0.140D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=1.46D-06 DE=-6.45D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.127548875618118 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.127548875618118 IErMin=15 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-08-0.728D-07 0.828D-06-0.517D-05 0.150D-04-0.162D-04 Coeff-Com: -0.122D-04 0.115D-04 0.196D-03-0.184D-02 0.664D-02-0.128D-01 Coeff-Com: 0.742D-01-0.535D+00 0.147D+01 Coeff: 0.330D-08-0.728D-07 0.828D-06-0.517D-05 0.150D-04-0.162D-04 Coeff: -0.122D-04 0.115D-04 0.196D-03-0.184D-02 0.664D-02-0.128D-01 Coeff: 0.742D-01-0.535D+00 0.147D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=4.53D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.127548875614139 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.127548875614139 IErMin=16 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-07 0.714D-07-0.699D-06 0.384D-05-0.793D-05 0.677D-05 Coeff-Com: 0.418D-05-0.111D-04-0.547D-04 0.311D-03-0.172D-02 0.457D-02 Coeff-Com: -0.125D-01 0.968D-01-0.549D+00 0.146D+01 Coeff: 0.107D-07 0.714D-07-0.699D-06 0.384D-05-0.793D-05 0.677D-05 Coeff: 0.418D-05-0.111D-04-0.547D-04 0.311D-03-0.172D-02 0.457D-02 Coeff: -0.125D-01 0.968D-01-0.549D+00 0.146D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=1.55D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.40D-09 MaxDP=1.55D-07 DE=-3.98D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.127548875614 A.U. after 17 cycles Convg = 0.9398D-08 -V/T = 1.0009 KE=-1.436019595272D+02 PE=-1.105983317749D+03 EE= 5.952609815726D+02 Leave Link 502 at Mon Nov 16 10:22:31 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 -- -1.47498 -1.38704 -1.36363 -1.24297 -1.22064 Alpha occ. eigenvalues -- -1.10391 -1.07020 -1.05215 -0.90904 -0.89048 Alpha occ. eigenvalues -- -0.87663 -0.79508 -0.78212 -0.77128 -0.72528 Alpha occ. eigenvalues -- -0.62578 -0.61761 -0.59912 -0.59257 -0.57776 Alpha occ. eigenvalues -- -0.55658 -0.54794 -0.53943 -0.53317 -0.51942 Alpha occ. eigenvalues -- -0.50021 -0.48692 -0.48425 -0.47727 -0.46769 Alpha occ. eigenvalues -- -0.46040 -0.45839 -0.44932 -0.44414 -0.42345 Alpha occ. eigenvalues -- -0.42163 -0.42104 -0.41841 -0.41196 -0.40795 Alpha occ. eigenvalues -- -0.39461 -0.39173 -0.32715 -0.31034 Alpha virt. eigenvalues -- -0.01081 0.01170 0.08498 0.10946 0.13131 Alpha virt. eigenvalues -- 0.13692 0.14120 0.14275 0.14342 0.14660 Alpha virt. eigenvalues -- 0.14874 0.15219 0.15523 0.15735 0.15802 Alpha virt. eigenvalues -- 0.16100 0.16243 0.16573 0.17018 0.17071 Alpha virt. eigenvalues -- 0.17144 0.17349 0.17402 0.17692 0.17861 Alpha virt. eigenvalues -- 0.17985 0.18088 0.18220 0.18449 0.18708 Alpha virt. eigenvalues -- 0.18808 0.18858 0.19185 0.19314 0.19589 Alpha virt. eigenvalues -- 0.19819 0.19912 0.19931 0.20246 0.20282 Alpha virt. eigenvalues -- 0.20653 0.21012 0.21341 0.22429 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.47498 -1.38704 -1.36363 -1.24297 -1.22064 1 1 C 1S 0.27497 -0.26758 -0.05351 0.24904 0.18726 2 1PX 0.07218 -0.04599 -0.02423 0.00024 0.04422 3 1PY 0.03511 -0.03980 0.00795 0.04578 -0.00749 4 1PZ 0.00871 0.02028 -0.04059 -0.06154 0.07243 5 2 H 1S 0.08865 -0.08587 -0.01859 0.08036 0.06297 6 3 H 1S 0.08238 -0.08319 -0.01804 0.08597 0.06615 7 4 C 1S 0.23420 -0.27857 0.07559 0.31352 -0.09776 8 1PX 0.04237 -0.04161 0.03564 0.01222 -0.06418 9 1PY -0.02402 0.02710 0.00832 -0.03486 -0.02462 10 1PZ 0.03952 -0.03071 -0.03204 0.02715 0.08277 11 5 H 1S 0.08963 -0.10112 0.02858 0.10577 -0.03611 12 6 H 1S 0.06701 -0.08586 0.02489 0.10993 -0.03636 13 7 C 1S 0.20644 -0.23326 0.20189 0.14323 -0.31767 14 1PX -0.00908 0.02731 0.04185 -0.09176 -0.03563 15 1PY 0.02132 -0.02089 0.04138 -0.01021 -0.05624 16 1PZ 0.04575 -0.04403 0.01026 0.03499 -0.00481 17 8 H 1S 0.08030 -0.08267 0.06640 0.04416 -0.09725 18 9 H 1S 0.06068 -0.07197 0.07112 0.04405 -0.11760 19 10 C 1S 0.19217 -0.15012 0.31438 -0.11338 -0.31307 20 1PX -0.01127 0.04347 0.05158 -0.10371 0.03643 21 1PY -0.03035 0.03121 -0.03282 -0.01253 0.04750 22 1PZ 0.00692 0.00421 -0.03018 0.01447 0.04405 23 11 H 1S 0.10806 -0.06048 0.10155 -0.04384 -0.07945 24 12 H 1S 0.06262 -0.05179 0.10425 -0.03520 -0.11079 25 13 C 1S 0.13596 -0.02981 0.37673 -0.29179 -0.12235 26 1PX -0.01816 0.04386 -0.00271 -0.02385 0.10622 27 1PY 0.00587 0.00182 0.02487 -0.02576 0.00038 28 1PZ 0.02866 0.00633 0.06894 -0.04289 0.01430 29 14 H 1S 0.04136 -0.01206 0.12060 -0.09878 -0.04855 30 15 H 1S 0.04994 -0.01085 0.13163 -0.09692 -0.04218 31 16 C 1S 0.11954 0.08655 0.37920 -0.25529 0.17249 32 1PX -0.01916 0.01891 -0.04652 0.05240 0.05281 33 1PY -0.01983 -0.01757 -0.05552 0.02809 -0.03181 34 1PZ 0.00920 0.03810 0.01128 0.04019 0.07605 35 17 H 1S 0.03564 0.03012 0.12144 -0.08482 0.06533 36 18 H 1S 0.04444 0.03126 0.13276 -0.08360 0.05848 37 19 C 1S 0.13259 0.20294 0.32147 -0.03406 0.32085 38 1PX -0.00952 0.01439 -0.00932 0.04368 0.02804 39 1PY 0.01609 0.02480 0.05933 -0.01460 0.05044 40 1PZ 0.00765 0.04870 -0.03211 0.10598 0.01970 41 20 H 1S 0.07191 0.07806 0.10397 -0.02730 0.08970 42 21 H 1S 0.04251 0.06891 0.10644 -0.00801 0.11249 43 22 C 1S 0.12772 0.28681 0.21488 0.23346 0.26568 44 1PX -0.01673 -0.02121 -0.01684 0.00901 -0.00694 45 1PY -0.02422 -0.05435 -0.02718 -0.04695 -0.02730 46 1PZ 0.00219 0.02482 -0.05023 0.08078 -0.07341 47 23 H 1S 0.03825 0.08953 0.07506 0.07647 0.09964 48 24 H 1S 0.05109 0.10457 0.07236 0.07650 0.08062 49 25 C 1S 0.13733 0.33116 0.08873 0.35295 0.01963 50 1PX -0.03549 -0.06460 0.00937 -0.03197 0.05006 51 1PY 0.00944 0.02761 0.02308 0.03532 0.03267 52 1PZ -0.00563 -0.01127 -0.04344 -0.00327 -0.08951 53 26 H 1S 0.05111 0.11642 0.03186 0.11445 0.01168 54 27 H 1S 0.03982 0.10316 0.02906 0.12499 0.00737 55 28 C 1S 0.17371 0.34332 -0.04204 0.23421 -0.24441 56 1PX -0.02634 -0.00657 0.04806 0.08011 0.06755 57 1PY -0.00850 -0.00847 0.01232 0.01263 0.01613 58 1PZ -0.04339 -0.07469 0.00070 -0.03885 0.01567 59 29 H 1S 0.05444 0.10873 -0.01740 0.07531 -0.08803 60 30 H 1S 0.05651 0.11372 -0.01197 0.08456 -0.08376 61 31 C 1S 0.28632 0.31833 -0.19561 -0.08673 -0.29095 62 1PX -0.02070 0.05597 0.04412 0.11003 -0.03261 63 1PY -0.01387 0.00144 0.02417 0.05362 -0.01726 64 1PZ -0.03401 0.00905 0.02331 0.06188 -0.03571 65 32 C 1S 0.27095 0.17804 -0.22361 -0.26138 -0.08320 66 1PX -0.04293 0.03348 0.04615 0.07326 -0.05914 67 1PY 0.06302 0.06002 -0.03964 -0.01668 -0.06026 68 1PZ -0.01654 0.03338 0.01009 0.03663 -0.06514 69 33 C 1S 0.20280 0.13024 -0.13925 -0.09752 -0.13821 70 1PX 0.02555 0.07160 -0.01738 0.00101 -0.07598 71 1PY -0.06275 -0.04299 0.05052 0.04290 0.03511 72 1PZ -0.03176 0.02470 0.01083 0.01891 -0.03828 73 34 C 1S 0.29879 -0.01000 -0.22854 -0.25052 0.16848 74 1PX -0.00244 0.06442 -0.01367 -0.06086 -0.06861 75 1PY 0.08508 -0.01467 -0.04989 -0.03018 0.03934 76 1PZ 0.01204 0.04398 -0.02863 -0.05306 -0.03443 77 35 H 1S 0.07729 0.06599 -0.06142 -0.07071 -0.03387 78 36 C 1S 0.28296 -0.12244 -0.09563 -0.02933 0.10635 79 1PX -0.02172 0.05122 0.00885 -0.04500 -0.05327 80 1PY -0.08939 0.03775 0.05482 0.01664 -0.07524 81 1PZ 0.00486 0.04237 -0.04575 -0.03999 0.00729 82 37 H 1S 0.05644 0.04741 -0.03598 -0.01686 -0.05461 83 38 C 1S 0.38239 -0.19030 -0.19502 -0.03358 0.29281 84 1PX 0.04200 0.04315 -0.04606 -0.11081 -0.00847 85 1PY 0.01630 -0.02240 0.01701 0.03842 -0.01871 86 1PZ -0.03919 0.07093 -0.01682 -0.07773 -0.03260 87 39 H 1S 0.08704 -0.01251 -0.06489 -0.07057 0.06261 88 40 H 1S 0.09648 -0.05954 -0.01735 0.01607 0.02776 6 7 8 9 10 O O O O O Eigenvalues -- -1.10391 -1.07020 -1.05215 -0.90904 -0.89048 1 1 C 1S -0.08949 0.15554 0.31801 0.30620 -0.09081 2 1PX -0.01358 -0.06748 -0.01115 -0.08030 -0.05428 3 1PY -0.03543 0.03665 -0.02458 -0.03471 0.13877 4 1PZ -0.05498 -0.13080 0.01212 -0.00743 -0.09722 5 2 H 1S -0.00395 0.06260 0.13232 0.14102 -0.09530 6 3 H 1S -0.04373 0.06464 0.12535 0.15147 -0.01508 7 4 C 1S 0.10037 0.34973 0.02875 -0.02967 0.21380 8 1PX 0.04457 -0.03440 -0.08419 -0.10414 -0.07122 9 1PY -0.00436 -0.04061 -0.06045 -0.06032 0.06561 10 1PZ -0.07778 -0.00108 0.09324 0.11066 0.04230 11 5 H 1S 0.01450 0.10708 -0.01160 -0.02890 0.14657 12 6 H 1S 0.04612 0.15123 0.01979 -0.00002 0.09260 13 7 C 1S 0.23191 0.04651 -0.22292 -0.20513 -0.19682 14 1PX -0.01625 -0.14916 -0.01788 0.06539 -0.08707 15 1PY 0.00949 -0.04563 -0.04013 0.01409 0.02312 16 1PZ -0.00361 0.01866 -0.00157 -0.00218 0.04510 17 8 H 1S 0.08311 0.01166 -0.06347 -0.07245 -0.10924 18 9 H 1S 0.09161 0.01877 -0.08333 -0.08362 -0.09393 19 10 C 1S 0.05931 -0.27055 -0.10870 0.13339 -0.06805 20 1PX -0.06892 -0.04527 0.12589 0.13095 0.05254 21 1PY -0.03846 0.00151 0.03123 0.03453 0.06177 22 1PZ -0.03368 0.01489 -0.02842 -0.05745 0.05936 23 11 H 1S -0.03269 -0.11058 -0.08330 -0.00365 0.05007 24 12 H 1S 0.02069 -0.09721 -0.04184 0.05755 -0.01203 25 13 C 1S -0.09598 -0.14925 0.26797 0.24912 0.08819 26 1PX -0.05052 0.11648 0.08458 -0.10434 0.06327 27 1PY -0.01914 -0.00609 0.02889 0.00587 0.03125 28 1PZ -0.01906 0.01711 0.00955 -0.05263 0.00295 29 14 H 1S -0.03401 -0.06102 0.10824 0.12039 0.04363 30 15 H 1S -0.02561 -0.04607 0.08935 0.08735 0.01612 31 16 C 1S -0.13208 0.20219 0.20887 -0.22354 0.06524 32 1PX 0.02144 0.06455 -0.06043 -0.08876 -0.03800 33 1PY 0.00467 -0.03270 -0.00057 0.02266 0.02487 34 1PZ 0.02854 0.07062 -0.10647 -0.08031 -0.07394 35 17 H 1S -0.04872 0.08315 0.08345 -0.10294 0.03214 36 18 H 1S -0.04576 0.06385 0.06362 -0.07500 0.02907 37 19 C 1S 0.02891 0.24774 -0.16674 -0.16870 -0.13902 38 1PX 0.02296 -0.00445 -0.04495 0.03162 -0.01471 39 1PY -0.01203 0.03598 -0.00596 -0.00850 -0.00589 40 1PZ 0.06347 -0.06182 -0.11540 0.14142 -0.01629 41 20 H 1S 0.01899 0.07700 -0.05768 -0.05631 -0.03687 42 21 H 1S 0.01416 0.08919 -0.05960 -0.07387 -0.05413 43 22 C 1S 0.13546 -0.05670 -0.27236 0.27950 -0.02685 44 1PX 0.01327 -0.03486 0.00179 0.04255 0.03536 45 1PY -0.02512 0.02434 0.01117 0.01191 -0.02353 46 1PZ 0.00983 -0.13782 0.06148 0.07377 0.08550 47 23 H 1S 0.05144 -0.01954 -0.10627 0.12543 -0.00625 48 24 H 1S 0.03048 -0.01412 -0.09370 0.10847 -0.02718 49 25 C 1S 0.09147 -0.31476 0.08471 0.03992 0.18323 50 1PX 0.02743 -0.00799 -0.06154 0.08043 0.04895 51 1PY 0.01020 -0.01964 -0.04925 0.07633 -0.02718 52 1PZ -0.04824 -0.02635 0.13420 -0.15410 -0.00754 53 26 H 1S 0.04454 -0.10242 0.02843 0.00810 0.09547 54 27 H 1S 0.03416 -0.13318 0.03813 0.01563 0.08872 55 28 C 1S -0.12044 -0.08805 0.31254 -0.30330 -0.13413 56 1PX 0.06545 -0.14630 0.03038 -0.04335 0.10021 57 1PY -0.02807 -0.01496 -0.03030 0.02457 -0.06045 58 1PZ -0.01001 0.01068 0.00944 -0.06066 -0.04342 59 29 H 1S -0.03389 -0.03376 0.13496 -0.15406 -0.03783 60 30 H 1S -0.06438 -0.03477 0.10376 -0.11712 -0.09763 61 31 C 1S -0.14349 0.25997 -0.01102 0.12301 -0.06694 62 1PX 0.02263 -0.05354 0.14983 -0.14209 -0.00840 63 1PY -0.19081 -0.01212 -0.06997 0.03269 -0.21555 64 1PZ -0.05605 -0.01199 0.07445 -0.06929 -0.10255 65 32 C 1S 0.36978 0.15335 0.03265 0.07064 0.31404 66 1PX -0.07711 0.04821 0.02508 0.00821 0.07103 67 1PY -0.08391 0.06270 -0.03505 0.04578 -0.01890 68 1PZ -0.08177 0.05811 0.01101 0.02999 0.02800 69 33 C 1S -0.36462 0.13610 -0.28442 0.20003 -0.14863 70 1PX -0.02645 0.08166 0.01392 0.06947 -0.10758 71 1PY 0.00095 -0.04803 0.00901 -0.03111 -0.00008 72 1PZ 0.02021 0.05343 0.05329 0.04815 -0.10673 73 34 C 1S 0.37980 -0.13690 0.07238 -0.07581 -0.18752 74 1PX 0.10755 0.08084 -0.03516 0.02603 0.20299 75 1PY -0.05004 -0.04689 -0.03302 -0.03202 -0.01524 76 1PZ 0.05919 0.04443 -0.02138 0.02553 0.11015 77 35 H 1S 0.14882 0.05484 0.03658 0.01410 0.16713 78 36 C 1S -0.34363 -0.21018 -0.26655 -0.20839 0.33949 79 1PX 0.03079 0.02539 -0.03726 0.04357 -0.06829 80 1PY 0.01076 0.06143 -0.02208 0.04030 0.06410 81 1PZ -0.05699 0.01205 -0.05014 0.02767 -0.02175 82 37 H 1S -0.14763 0.05062 -0.10076 0.08524 -0.09759 83 38 C 1S -0.11925 -0.24685 0.05199 -0.10404 -0.15910 84 1PX 0.06073 -0.07296 -0.11074 -0.12627 0.01975 85 1PY -0.19017 -0.01877 -0.12503 -0.07240 0.26599 86 1PZ 0.03200 -0.01493 -0.06695 -0.03258 0.01257 87 39 H 1S 0.15245 -0.04873 0.05249 -0.02236 -0.11684 88 40 H 1S -0.13995 -0.06430 -0.10355 -0.08864 0.20703 11 12 13 14 15 O O O O O Eigenvalues -- -0.87663 -0.79508 -0.78212 -0.77128 -0.72528 1 1 C 1S -0.17520 0.02623 -0.11848 -0.15311 -0.16444 2 1PX -0.00131 0.08715 0.04615 0.02927 0.09311 3 1PY 0.00343 -0.04607 0.04844 0.07022 0.05686 4 1PZ -0.09502 0.12155 -0.00731 -0.05837 -0.01051 5 2 H 1S -0.05097 0.00875 -0.07752 -0.09367 -0.11306 6 3 H 1S -0.09034 -0.00903 -0.06768 -0.08358 -0.11518 7 4 C 1S 0.21444 -0.21061 0.08794 0.17284 0.19310 8 1PX -0.00010 0.13760 0.00046 -0.05557 -0.04237 9 1PY 0.00349 -0.08567 0.05640 0.03376 0.10847 10 1PZ -0.11394 -0.06307 -0.02503 -0.04741 -0.04841 11 5 H 1S 0.06058 -0.16381 0.06818 0.08233 0.13059 12 6 H 1S 0.12465 -0.11394 0.03869 0.11090 0.10717 13 7 C 1S 0.09682 0.32541 -0.04395 -0.05930 -0.15610 14 1PX -0.14563 0.02314 -0.05609 -0.08429 -0.08277 15 1PY -0.07030 -0.14246 0.02717 -0.05971 0.12001 16 1PZ -0.02721 -0.10137 0.01823 -0.02527 0.06855 17 8 H 1S 0.04490 0.20350 -0.04575 -0.00670 -0.14725 18 9 H 1S 0.06544 0.18749 -0.02252 -0.00046 -0.09741 19 10 C 1S -0.27557 -0.26097 -0.01035 -0.19892 0.12569 20 1PX 0.02260 -0.03243 0.00345 0.14160 0.00250 21 1PY -0.02645 -0.15456 0.04838 -0.06628 0.11277 22 1PZ -0.04296 -0.10344 0.00937 -0.09278 0.03131 23 11 H 1S -0.13995 -0.18179 0.00458 -0.12647 0.04645 24 12 H 1S -0.11774 -0.16809 0.02165 -0.12646 0.11240 25 13 C 1S 0.13948 0.09550 0.01469 0.35675 -0.04954 26 1PX 0.15250 0.10274 0.02765 -0.02071 -0.02665 27 1PY 0.01466 -0.05847 0.07741 -0.14199 0.06748 28 1PZ -0.03460 -0.07531 -0.01412 -0.15053 0.04932 29 14 H 1S 0.08374 0.07004 0.03439 0.19271 -0.03247 30 15 H 1S 0.05833 0.09248 -0.04528 0.24627 -0.07382 31 16 C 1S 0.19110 0.06665 0.10000 -0.35405 0.02127 32 1PX -0.01872 0.01884 -0.00726 -0.09288 -0.01367 33 1PY 0.04493 0.00615 0.15105 -0.18380 0.01435 34 1PZ -0.12741 -0.08364 -0.04920 -0.05049 0.00925 35 17 H 1S 0.10879 0.06358 0.06547 -0.19188 0.00019 36 18 H 1S 0.07251 0.00388 0.12361 -0.24675 0.02055 37 19 C 1S -0.23795 -0.10394 -0.27616 0.19534 0.01806 38 1PX 0.00092 0.02126 0.04648 0.00507 -0.01143 39 1PY 0.04070 0.01535 0.20337 -0.15371 -0.03482 40 1PZ -0.05620 -0.00671 0.08958 0.10890 -0.01300 41 20 H 1S -0.12022 -0.05742 -0.18906 0.13684 0.02223 42 21 H 1S -0.09877 -0.03758 -0.19678 0.12630 0.02078 43 22 C 1S 0.00405 0.04952 0.36932 0.04292 -0.07825 44 1PX 0.05355 0.03989 0.01224 -0.04273 0.01174 45 1PY 0.01390 -0.00072 0.23259 -0.05056 -0.08636 46 1PZ 0.13752 0.05014 -0.00265 -0.08150 0.02875 47 23 H 1S 0.01918 0.03692 0.21552 -0.01154 -0.05111 48 24 H 1S 0.01099 0.00537 0.25591 -0.00679 -0.07882 49 25 C 1S 0.22339 0.05798 -0.30402 -0.14902 0.11956 50 1PX 0.07313 0.04065 -0.08135 -0.07120 0.04948 51 1PY 0.03309 -0.00400 0.18160 0.00637 -0.06290 52 1PZ 0.01203 -0.06088 -0.05606 -0.03005 -0.04921 53 26 H 1S 0.06563 0.04129 -0.23172 -0.05943 0.09773 54 27 H 1S 0.12986 0.02342 -0.15740 -0.10555 0.05036 55 28 C 1S -0.10081 -0.13653 0.14887 0.11202 -0.13520 56 1PX 0.11031 -0.03248 -0.15480 -0.06204 -0.04536 57 1PY 0.07075 -0.06444 0.04536 0.00415 -0.06029 58 1PZ -0.01143 -0.07267 0.06106 0.04036 -0.11539 59 29 H 1S -0.06386 -0.06255 0.05668 0.05623 -0.08959 60 30 H 1S -0.00368 -0.11236 0.10446 0.05797 -0.13062 61 31 C 1S -0.12005 0.15464 0.06456 -0.01091 0.23400 62 1PX -0.14092 -0.01237 0.11170 0.07355 -0.05003 63 1PY 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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 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 4.148769 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.919341 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.922403 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.122780 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.917768 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917095 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 4.099053 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.097762 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.144985 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.130827 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.873126 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086099 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 0.874831 0.000000 0.000000 0.000000 38 C 0.000000 4.061584 0.000000 0.000000 39 H 0.000000 0.000000 0.870222 0.000000 40 H 0.000000 0.000000 0.000000 0.871851 Mulliken atomic charges: 1 1 C -0.156765 2 H 0.080843 3 H 0.090795 4 C -0.157070 5 H 0.080579 6 H 0.078930 7 C -0.153763 8 H 0.083942 9 H 0.075415 10 C -0.181539 11 H 0.133330 12 H 0.074654 13 C -0.152585 14 H 0.073636 15 H 0.079970 16 C -0.153503 17 H 0.073621 18 H 0.079493 19 C -0.165131 20 H 0.096271 21 H 0.073674 22 C -0.152290 23 H 0.074142 24 H 0.081849 25 C -0.148769 26 H 0.080659 27 H 0.077597 28 C -0.122780 29 H 0.082232 30 H 0.082905 31 C -0.099053 32 C -0.097762 33 C -0.144985 34 C -0.130827 35 H 0.126874 36 C -0.086099 37 H 0.125169 38 C -0.061584 39 H 0.129778 40 H 0.128149 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014873 2 H 0.000000 3 H 0.000000 4 C 0.002439 5 H 0.000000 6 H 0.000000 7 C 0.005593 8 H 0.000000 9 H 0.000000 10 C 0.026445 11 H 0.000000 12 H 0.000000 13 C 0.001021 14 H 0.000000 15 H 0.000000 16 C -0.000390 17 H 0.000000 18 H 0.000000 19 C 0.004813 20 H 0.000000 21 H 0.000000 22 C 0.003701 23 H 0.000000 24 H 0.000000 25 C 0.009487 26 H 0.000000 27 H 0.000000 28 C 0.042357 29 H 0.000000 30 H 0.000000 31 C -0.099053 32 C 0.029112 33 C -0.019816 34 C -0.001048 35 H 0.000000 36 C 0.042050 37 H 0.000000 38 C -0.061584 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= 0.1901 Y= 0.1600 Z= -0.4287 Tot= 0.4954 N-N= 6.544518445790D+02 E-N=-1.105983317618D+03 KE=-1.436019595272D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.474982 -2.579839 2 O -1.387044 -2.454490 3 O -1.363627 -2.438211 4 O -1.242967 -2.308249 5 O -1.220635 -2.311553 6 O -1.103908 -2.192291 7 O -1.070201 -2.146847 8 O -1.052149 -2.100282 9 O -0.909043 -1.936030 10 O -0.890478 -1.904280 11 O -0.876635 -1.896064 12 O -0.795079 -1.735401 13 O -0.782125 -1.659653 14 O -0.771280 -1.662216 15 O -0.725280 -1.667151 16 O -0.625781 -1.541270 17 O -0.617607 -1.534125 18 O -0.599119 -1.460491 19 O -0.592566 -1.498075 20 O -0.577763 -1.484052 21 O -0.556578 -1.504199 22 O -0.547936 -1.495189 23 O -0.539428 -1.486499 24 O -0.533167 -1.479109 25 O -0.519419 -1.504733 26 O -0.500209 -1.409292 27 O -0.486917 -1.401013 28 O -0.484250 -1.383540 29 O -0.477273 -1.478771 30 O -0.467693 -1.436277 31 O -0.460396 -1.326184 32 O -0.458390 -1.393029 33 O -0.449321 -1.317946 34 O -0.444144 -1.311201 35 O -0.423446 -1.252678 36 O -0.421630 -1.285536 37 O -0.421037 -1.294343 38 O -0.418407 -1.324663 39 O -0.411961 -1.201476 40 O -0.407948 -1.259749 41 O -0.394613 -1.295933 42 O -0.391734 -1.373538 43 O -0.327155 -1.519008 44 O -0.310336 -1.556503 45 V -0.010806 -1.530185 46 V 0.011701 -1.505995 47 V 0.084977 -1.467708 48 V 0.109459 -1.462191 49 V 0.131313 -1.071409 50 V 0.136919 -1.052182 51 V 0.141197 -1.014637 52 V 0.142749 -0.969115 53 V 0.143419 -1.118282 54 V 0.146598 -1.010051 55 V 0.148738 -1.113547 56 V 0.152191 -1.113304 57 V 0.155226 -1.074532 58 V 0.157353 -1.134875 59 V 0.158017 -1.137725 60 V 0.160998 -1.067447 61 V 0.162426 -1.081519 62 V 0.165731 -1.152538 63 V 0.170177 -1.054451 64 V 0.170705 -1.109286 65 V 0.171443 -1.137820 66 V 0.173491 -0.959098 67 V 0.174023 -1.028550 68 V 0.176923 -0.997232 69 V 0.178612 -1.112376 70 V 0.179852 -1.071618 71 V 0.180877 -1.074451 72 V 0.182196 -0.948487 73 V 0.184485 -0.932478 74 V 0.187080 -1.012202 75 V 0.188081 -1.189148 76 V 0.188582 -1.130678 77 V 0.191852 -1.185277 78 V 0.193143 -1.063386 79 V 0.195887 -1.294528 80 V 0.198194 -1.213758 81 V 0.199117 -1.113922 82 V 0.199311 -1.078573 83 V 0.202457 -1.248333 84 V 0.202820 -0.985907 85 V 0.206528 -0.985465 86 V 0.210123 -1.286031 87 V 0.213413 -1.313343 88 V 0.224290 -1.289145 Total kinetic energy from orbitals=-1.436019595272D+02 Leave Link 601 at Mon Nov 16 10:22:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.47795508D-02 6.29317473D-02-1.68648433D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Mon Nov 16 10:22:32 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 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 10:22:32 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 198.7586280467 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 Mon Nov 16 10:22:32 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 2.018D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 10:22:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:22:32 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_alt1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 10:22:33 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 Mon Nov 16 10:22:34 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 -0.033988 CU -0.057727 UV -0.074890 TOTAL -230.405659 WARNING! : large rotation I J = 24 23 Step scaled by 0.9842200247611482 ITN= 1 MaxIt= 64 E= -230.2390544837 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.3154602211 DE=-7.64D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.3979102289 DE=-8.25D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4342655484 DE=-3.64D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4600641300 DE=-2.58D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4772845935 DE=-1.72D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4901844102 DE=-1.29D-02 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4963657227 DE=-6.18D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5001618522 DE=-3.80D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5017718667 DE=-1.61D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5025250593 DE=-7.53D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5028112781 DE=-2.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5029963635 DE=-1.85D-04 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5030815706 DE=-8.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5031067814 DE=-2.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5031195350 DE=-1.28D-05 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5031277270 DE=-8.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5031331101 DE=-5.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5031368094 DE=-3.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5031393608 DE=-2.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5031411618 DE=-1.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5031424422 DE=-1.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5031433648 DE=-9.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5031440344 DE=-6.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5031445242 DE=-4.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5031448845 DE=-3.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5031451509 DE=-2.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5031453486 DE=-1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.5031454957 DE=-1.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.5031456055 DE=-1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -230.5031456876 DE=-8.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -230.5031457491 DE=-6.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -230.5031457952 DE=-4.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -230.5031458298 DE=-3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 35 MaxIt= 64 E= -230.5031458558 DE=-2.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 36 MaxIt= 64 E= -230.5031458754 DE=-1.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 37 MaxIt= 64 E= -230.5031458901 DE=-1.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 38 MaxIt= 64 E= -230.5031459012 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 39 MaxIt= 64 E= -230.5031459096 DE=-8.35D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6315492774 ( 1) 0.8800233 ( 14)-0.1899292 ( 11)-0.1587141 ( 20) 0.1425183 ( 17) 0.1191125 ( 22)-0.1172839 ( 5) 0.1154485 ( 7)-0.1153589 ( 47)-0.1087267 ( 2)-0.0955629 ( 52) 0.0882761 ( 31)-0.0808416 ( 64) 0.0770044 ( 6) 0.0738232 ( 101)-0.0636491 ( 67) 0.0566496 ( 36) 0.0479563 ( 3)-0.0434086 ( 13) 0.0397089 ( 58) 0.0394860 ( 80) 0.0389168 ( 29)-0.0378759 ( 28)-0.0372380 ( 21) 0.0367130 ( 69)-0.0359793 ( 125)-0.0351650 ( 59)-0.0314068 ( 41)-0.0302452 ( 60)-0.0300212 ( 78)-0.0296766 ( 73)-0.0277444 ( 25)-0.0277359 ( 123) 0.0276860 ( 19) 0.0274830 ( 4)-0.0270678 ( 26) 0.0261934 ( 86)-0.0257357 ( 40)-0.0251767 ( 38) 0.0226436 ( 142)-0.0205531 ( 158) 0.0198949 ( 162) 0.0193879 ( 24)-0.0188528 ( 105)-0.0186602 ( 9)-0.0178956 ( 55)-0.0178721 ( 88)-0.0176928 ( 166)-0.0176548 ( 57)-0.0171523 ( 42)-0.0161190 ( ( 2) EIGENVALUE -230.5031459158 ( 9) 0.6362613 ( 2) 0.3406852 ( 5)-0.2749507 ( 4) 0.2607888 ( 22)-0.2215277 ( 13) 0.2183542 ( 31)-0.1720762 ( 21)-0.1327657 ( 19)-0.1087716 ( 24) 0.1028525 ( 45) 0.0984304 ( 38)-0.0969948 ( 8) 0.0964369 ( 7) 0.0891978 ( 25) 0.0858600 ( 64)-0.0799491 ( 6) 0.0797327 ( 36) 0.0791439 ( 33)-0.0752606 ( 1) 0.0721850 ( 49)-0.0690852 ( 95) 0.0664464 ( 17) 0.0652394 ( 44)-0.0612967 ( 81) 0.0604632 ( 96) 0.0582895 ( 23)-0.0562015 ( 3)-0.0534532 ( 30)-0.0527030 ( 14) 0.0518615 ( 68)-0.0512354 ( 79)-0.0506871 ( 52) 0.0469483 ( 10) 0.0454994 ( 15) 0.0423216 ( 90)-0.0420147 ( 56) 0.0410442 ( 11) 0.0408482 ( 18)-0.0402716 ( 53)-0.0401289 ( 99)-0.0379135 ( 71) 0.0363889 ( 112) 0.0354589 ( 152)-0.0353491 ( 34)-0.0344356 ( 77) 0.0343867 ( 65)-0.0333039 ( 131)-0.0324214 ( 142)-0.0323333 ( 46) 0.0307521 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.186506D+01 2 -0.104316D-01 0.121644D+01 3 0.942914D-02 -0.535095D-01 0.154130D+01 4 0.315441D-01 -0.986404D-01 0.274142D+00 0.411119D+00 5 0.278937D-01 -0.106976D+00 -0.268737D+00 0.559804D-01 0.847726D+00 6 -0.134777D-01 0.550105D-01 -0.460549D-02 -0.302462D-02 0.162145D-01 6 6 0.118357D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193607D+01 2 0.104312D-01 0.181292D+01 3 -0.942930D-02 0.535095D-01 0.180150D+01 4 -0.315442D-01 0.986402D-01 -0.274142D+00 0.168113D+00 5 -0.278937D-01 0.106976D+00 0.268737D+00 -0.559805D-01 0.218762D+00 6 0.134777D-01 -0.550103D-01 0.460544D-02 0.302431D-02 -0.162145D-01 6 6 0.626349D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190056D+01 2 -0.167736D-06 0.151468D+01 3 -0.761939D-07 -0.492219D-08 0.167140D+01 4 -0.323425D-07 -0.115738D-06 0.646167D-07 0.289616D+00 5 -0.120741D-09 0.852482D-07 0.174608D-06 -0.514019D-07 0.533244D+00 6 0.113630D-07 0.664632D-07 -0.255709D-07 -0.154699D-06 -0.149333D-07 6 6 0.904961D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 10:28:43 2009, MaxMem= 104857600 cpu: 367.7 (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 Mon Nov 16 10:28:43 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 Mon Nov 16 10:28:43 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= -0.1284034 Derivative Coupling -0.0025261011 0.0005531095 0.0028415259 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0014976629 -0.0001670346 0.0026244019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0187042582 0.0751256297 0.0132195430 -0.0448319274 -0.0518376436 -0.0462234227 0.0444230782 -0.0307455627 0.0272397811 0.0716784711 -0.0340504099 0.0364061937 -0.0013295617 -0.0009645320 0.0000967885 -0.0268780622 -0.0419029329 -0.0212866125 -0.0017719610 0.0004770369 -0.0020615824 -0.0221133469 0.0824487573 -0.0055728848 0.0036495692 0.0023063182 -0.0048465850 -0.0000982370 -0.0012427357 -0.0024371466 Unscaled Gradient Difference 0.0003955920 -0.0012412808 -0.0023630287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0045246044 -0.0032178581 0.0108069683 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0353496390 0.0679890792 0.0005901500 -0.0413683690 -0.0165715888 -0.0381806199 0.0581729216 -0.0389298833 0.0013351930 0.0350320710 -0.0118123489 0.0324603790 0.0000718695 -0.0009276273 -0.0005891711 -0.0535077288 -0.0673731667 0.0464199178 0.0071321125 0.0027702267 -0.0065489691 0.0333256117 0.0690984754 -0.0392671687 -0.0009630129 0.0000218929 0.0005496508 0.0015831759 0.0001940797 -0.0052133016 Gradient of iOther State 0.0154439935 0.0246737494 0.0016916085 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002641547 0.0040389639 -0.0180040504 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0218269872 -0.0261707874 -0.0032315832 0.0062947105 0.0149740677 0.0228622788 -0.0097659115 -0.0051049193 0.1026763786 -0.0193968599 0.0244062653 -0.0264755613 -0.0001541211 -0.0001427158 0.0013960153 -0.0113125940 0.0006467738 -0.1771684248 -0.0012614013 -0.0027824231 0.0054704746 -0.0049936653 -0.0349161230 0.0869130396 0.0050991623 0.0015520314 -0.0066312050 -0.0020444550 -0.0011748828 0.0105010295 Gradient of iVec State. 0.0158395855 0.0234324686 -0.0006714202 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0042604497 0.0008211058 -0.0071970820 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0135226518 0.0418182919 -0.0026414332 -0.0350736585 -0.0015975211 -0.0153183411 0.0484070101 -0.0440348027 0.1040115716 0.0156352110 0.0125939164 0.0059848177 -0.0000822517 -0.0010703432 0.0008068442 -0.0648203228 -0.0667263929 -0.1307485070 0.0058707111 -0.0000121964 -0.0010784945 0.0283319464 0.0341823524 0.0476458709 0.0041361494 0.0015739243 -0.0060815542 -0.0004612791 -0.0009808031 0.0052877278 The angle between DerCp and UGrDif has cos= 0.778 and it is: 0.679 rad or : 38.92 degrees. The length**2 of DerCp is:0.0346 and GrDif is:0.0339 But the length of DerCp is:0.1861 and GrDif is:0.1841 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1861) and UGrDif(L=0.1841) is 38.92 degs Angle of Force (L=0.2235) and UGrDif(L=0.1841) is 70.25 degs Angle of Force (L=0.2235) and DerCp (L=0.1861) is 57.72 degs Projected Gradient of iVec State. 0.0180183333 0.0226799601 -0.0035797850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041040577 0.0001912846 -0.0067844751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0065220601 -0.0039511654 -0.0134085634 -0.0079500162 0.0372222705 0.0137139383 0.0256295930 -0.0279525998 0.0818535800 -0.0351520482 0.0378721853 -0.0163115287 0.0010319621 -0.0004957668 0.0005864288 -0.0554070016 -0.0482232344 -0.1021102980 0.0090342455 0.0002550447 -0.0009397219 0.0545285651 -0.0173650223 0.0428767387 0.0008950250 -0.0003238782 -0.0019513405 -0.0000025401 0.0000909217 0.0060550268 Projected Ivec Gradient: RMS= 0.01706 MAX= 0.10211 Leave Link 1003 at Mon Nov 16 10:30:06 2009, MaxMem= 104857600 cpu: 81.8 (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 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1S 0.00000 0.00000 -0.00045 -0.00031 -0.00218 85 2S 0.00009 -0.00044 0.01008 0.00513 0.03182 86 2PX 0.00016 -0.00036 0.00548 -0.00096 0.01469 87 2PY 0.00011 -0.00220 0.03368 0.01512 0.06911 88 2PZ 0.00003 0.00000 -0.00002 -0.00011 0.00052 89 3S 0.00058 0.00011 0.00337 0.00014 0.03175 90 3PX 0.00090 -0.00050 0.00406 -0.00295 0.00765 91 3PY 0.00064 -0.00073 0.01483 0.00607 0.01580 92 3PZ 0.00021 0.00001 -0.00023 0.00004 0.00021 93 4XX -0.00001 0.00001 -0.00039 0.00000 -0.00050 94 4YY 0.00000 -0.00021 0.00290 0.00222 0.00273 95 4ZZ 0.00000 0.00000 -0.00035 -0.00019 -0.00083 96 4XY 0.00000 -0.00011 0.00120 0.00032 0.00264 97 4XZ 0.00000 -0.00001 0.00007 0.00000 0.00011 98 4YZ 0.00000 -0.00001 0.00017 0.00005 0.00024 99 11 H 1S -0.00040 0.00000 0.00000 0.00000 0.00000 100 2S -0.00122 0.00000 0.00011 -0.00001 0.00035 101 12 H 1S 0.00000 -0.00207 0.03186 0.03800 0.05607 102 2S 0.00000 -0.00092 0.01302 0.02272 0.03126 71 72 73 74 75 71 2PZ 0.29059 72 3S 0.00000 0.37757 73 3PX 0.00000 0.00000 0.16961 74 3PY 0.00000 0.00000 0.00000 0.05824 75 3PZ 0.12189 0.00000 0.00000 0.00000 0.16828 76 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00335 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00071 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 -0.00008 -0.00068 -0.00057 -0.00060 -0.00211 83 2S -0.00185 -0.00195 -0.00169 -0.00208 -0.00695 84 10 C 1S -0.00001 0.00030 -0.00040 -0.00145 -0.00002 85 2S 0.00008 -0.00020 0.00477 0.01674 0.00003 86 2PX -0.00001 0.00326 -0.00626 0.00521 0.00011 87 2PY 0.00052 0.02270 0.00812 0.01454 0.00012 88 2PZ 0.00267 -0.00087 -0.00008 -0.00046 -0.00268 89 3S -0.00038 -0.01609 -0.00302 0.02048 -0.00139 90 3PX 0.00011 0.00038 -0.01254 0.00374 0.00038 91 3PY -0.00035 0.00615 0.00527 0.00065 -0.00061 92 3PZ -0.00331 -0.00220 0.00023 -0.00077 -0.02119 93 4XX 0.00001 -0.00099 -0.00043 -0.00095 0.00004 94 4YY 0.00009 0.00247 0.00168 0.00137 0.00009 95 4ZZ 0.00001 -0.00058 -0.00055 -0.00107 -0.00004 96 4XY 0.00003 0.00055 0.00056 0.00020 -0.00001 97 4XZ 0.00032 0.00004 0.00000 0.00003 0.00028 98 4YZ 0.00141 0.00008 0.00000 0.00002 0.00113 99 11 H 1S 0.00000 0.00007 0.00000 0.00022 0.00000 100 2S 0.00000 0.00083 -0.00006 0.00205 0.00000 101 12 H 1S 0.00226 0.04309 0.03082 0.02720 0.00056 102 2S 0.00103 0.01400 0.03216 0.02283 -0.00019 76 77 78 79 80 76 4XX 0.00056 77 4YY 0.00000 0.00167 78 4ZZ -0.00011 -0.00047 0.00198 79 4XY 0.00000 0.00000 0.00000 0.00270 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00110 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00009 -0.00016 0.00003 -0.00004 84 10 C 1S 0.00000 -0.00020 0.00000 -0.00013 0.00000 85 2S -0.00024 0.00279 -0.00050 0.00130 0.00005 86 2PX 0.00001 0.00236 -0.00027 0.00025 0.00001 87 2PY -0.00043 0.00268 -0.00107 0.00296 0.00011 88 2PZ 0.00000 0.00024 0.00001 0.00001 0.00050 89 3S -0.00062 0.00148 -0.00069 0.00077 0.00004 90 3PX -0.00040 0.00150 -0.00046 0.00030 0.00004 91 3PY -0.00055 0.00105 -0.00164 0.00028 0.00003 92 3PZ -0.00004 0.00028 -0.00003 -0.00001 0.00050 93 4XX 0.00000 -0.00004 0.00001 0.00000 0.00000 94 4YY -0.00003 0.00039 -0.00011 -0.00001 0.00001 95 4ZZ 0.00001 -0.00009 0.00002 0.00000 0.00000 96 4XY 0.00000 -0.00003 0.00001 -0.00009 0.00000 97 4XZ 0.00000 0.00001 0.00000 0.00000 0.00001 98 4YZ 0.00000 0.00003 0.00001 0.00000 -0.00005 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 0.00201 0.00268 -0.00124 0.00590 0.00016 102 2S 0.00233 0.00218 -0.00265 0.00105 0.00002 81 82 83 84 85 81 4YZ 0.00060 82 9 H 1S 0.00000 0.20930 83 2S 0.00002 0.09278 0.10502 84 10 C 1S -0.00001 0.00000 0.00000 2.06079 85 2S 0.00013 0.00000 0.00008 -0.02079 0.29586 86 2PX 0.00004 0.00000 0.00004 0.00000 0.00000 87 2PY 0.00023 0.00000 0.00014 0.00000 0.00000 88 2PZ 0.00162 0.00000 0.00002 0.00000 0.00000 89 3S 0.00004 0.00005 0.00073 -0.02964 0.20816 90 3PX -0.00002 0.00005 0.00027 0.00000 0.00000 91 3PY 0.00002 0.00010 0.00114 0.00000 0.00000 92 3PZ 0.00125 0.00004 0.00047 0.00000 0.00000 93 4XX -0.00002 0.00000 0.00000 -0.00048 0.00254 94 4YY 0.00004 0.00000 0.00001 -0.00049 0.00451 95 4ZZ 0.00000 0.00000 0.00000 -0.00021 -0.00248 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00005 0.00000 -0.00001 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 0.00013 -0.00204 101 12 H 1S 0.00023 0.00000 -0.00009 0.00000 -0.00015 102 2S 0.00004 -0.00005 -0.00044 0.00019 -0.00247 86 87 88 89 90 86 2PX 0.38768 87 2PY 0.00000 0.40290 88 2PZ 0.00000 0.00000 0.35838 89 3S 0.00000 0.00000 0.00000 0.25439 90 3PX 0.11863 0.00000 0.00000 0.00000 0.13021 91 3PY 0.00000 0.08415 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.15154 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00229 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00126 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00008 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 -0.00007 -0.00057 0.00000 -0.00171 0.00007 100 2S -0.00077 -0.00647 -0.00012 -0.00414 -0.00090 101 12 H 1S 0.00000 -0.00061 -0.00001 -0.00473 -0.00001 102 2S -0.00011 -0.00711 -0.00008 -0.01412 -0.00022 91 92 93 94 95 91 3PY 0.06090 92 3PZ 0.00000 0.21477 93 4XX 0.00000 0.00000 0.00094 94 4YY 0.00000 0.00000 -0.00029 0.00167 95 4ZZ 0.00000 0.00000 0.00011 -0.00030 0.00083 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 -0.00518 -0.00040 -0.00001 0.00009 0.00000 100 2S -0.01244 -0.00106 -0.00035 0.00062 -0.00004 101 12 H 1S -0.00560 0.00001 0.00000 0.00008 0.00000 102 2S -0.01267 0.00014 -0.00009 0.00033 -0.00005 96 97 98 99 100 96 4XY 0.00180 97 4XZ 0.00000 0.00207 98 4YZ 0.00000 0.00000 0.00081 99 11 H 1S -0.00001 0.00000 0.00000 0.20944 100 2S -0.00011 0.00002 0.00001 0.08755 0.09476 101 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00008 0.00000 0.00001 0.00000 -0.00008 101 102 101 12 H 1S 0.21090 102 2S 0.09783 0.11855 Gross orbital populations: 1 1 1 H 1S 0.53590 2 2S 0.29542 3 2 H 1S 0.53091 4 2S 0.27147 5 3 C 1S 1.99653 6 2S 0.67017 7 2PX 0.68379 8 2PY 0.72635 9 2PZ 0.58893 10 3S 0.49254 11 3PX 0.32402 12 3PY 0.20851 13 3PZ 0.38201 14 4XX 0.02104 15 4YY 0.01799 16 4ZZ -0.00673 17 4XY 0.01193 18 4XZ 0.00756 19 4YZ 0.00842 20 4 C 1S 1.99652 21 2S 0.66435 22 2PX 0.69238 23 2PY 0.71570 24 2PZ 0.62523 25 3S 0.49666 26 3PX 0.31424 27 3PY 0.28692 28 3PZ 0.36285 29 4XX 0.01368 30 4YY 0.02229 31 4ZZ -0.00454 32 4XY 0.01441 33 4XZ 0.00643 34 4YZ 0.00692 35 5 C 1S 1.99672 36 2S 0.65457 37 2PX 0.59896 38 2PY 0.70306 39 2PZ 0.55510 40 3S 0.65390 41 3PX 0.33769 42 3PY 0.29237 43 3PZ 0.39349 44 4XX -0.00082 45 4YY 0.02662 46 4ZZ 0.00473 47 4XY 0.00939 48 4XZ 0.00419 49 4YZ 0.00856 50 6 C 1S 1.99655 51 2S 0.66945 52 2PX 0.67247 53 2PY 0.71903 54 2PZ 0.60063 55 3S 0.49884 56 3PX 0.24137 57 3PY 0.31614 58 3PZ 0.36457 59 4XX 0.01031 60 4YY 0.02554 61 4ZZ -0.00288 62 4XY 0.01081 63 4XZ 0.00806 64 4YZ 0.00890 65 7 H 1S 0.52929 66 2S 0.27949 67 8 C 1S 1.99692 68 2S 0.66368 69 2PX 0.62131 70 2PY 0.73480 71 2PZ 0.49444 72 3S 0.67297 73 3PX 0.37522 74 3PY 0.21716 75 3PZ 0.34955 76 4XX 0.00176 77 4YY 0.02618 78 4ZZ -0.00121 79 4XY 0.01593 80 4XZ 0.00553 81 4YZ 0.00489 82 9 H 1S 0.52699 83 2S 0.29430 84 10 C 1S 1.99667 85 2S 0.66615 86 2PX 0.68971 87 2PY 0.73985 88 2PZ 0.59884 89 3S 0.53863 90 3PX 0.33300 91 3PY 0.16382 92 3PZ 0.41492 93 4XX 0.01184 94 4YY 0.01999 95 4ZZ -0.00283 96 4XY 0.01427 97 4XZ 0.01135 98 4YZ 0.00678 99 11 H 1S 0.52831 100 2S 0.27353 101 12 H 1S 0.52902 102 2S 0.29779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.540621 0.000012 -0.000567 0.004122 0.007693 -0.039421 2 H 0.000012 0.481509 0.391188 -0.034670 -0.035574 0.002933 3 C -0.000567 0.391188 5.035056 0.509061 0.376844 -0.047733 4 C 0.004122 -0.034670 0.509061 5.042389 -0.059311 0.464350 5 C 0.007693 -0.035574 0.376844 -0.059311 5.314261 -0.021465 6 C -0.039421 0.002933 -0.047733 0.464350 -0.021465 5.007077 7 H -0.000086 -0.001915 -0.034240 0.390477 0.002966 -0.033618 8 C -0.067864 0.002176 -0.051055 -0.004903 0.354094 -0.058784 9 H -0.000101 -0.002943 -0.040486 0.003679 0.379101 -0.000018 10 C 0.396641 -0.000201 -0.010491 -0.066166 -0.050899 0.468075 11 H -0.004257 -0.000103 0.003005 -0.034723 -0.000074 0.392862 12 H -0.005477 -0.000033 0.002476 -0.000274 -0.029098 0.005539 7 8 9 10 11 12 1 H -0.000086 -0.067864 -0.000101 0.396641 -0.004257 -0.005477 2 H -0.001915 0.002176 -0.002943 -0.000201 -0.000103 -0.000033 3 C -0.034240 -0.051055 -0.040486 -0.010491 0.003005 0.002476 4 C 0.390477 -0.004903 0.003679 -0.066166 -0.034723 -0.000274 5 C 0.002966 0.354094 0.379101 -0.050899 -0.000074 -0.029098 6 C -0.033618 -0.058784 -0.000018 0.468075 0.392862 0.005539 7 H 0.484396 0.000019 -0.000097 0.002911 -0.002033 0.000004 8 C 0.000019 5.313751 -0.020260 0.332000 0.003554 0.376419 9 H -0.000097 -0.020260 0.499879 0.003114 0.000004 -0.000573 10 C 0.002911 0.332000 0.003114 5.210830 -0.035611 -0.047198 11 H -0.002033 0.003554 0.000004 -0.035611 0.479299 -0.000084 12 H 0.000004 0.376419 -0.000573 -0.047198 -0.000084 0.525108 Mulliken atomic charges: 1 1 H 0.168683 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 0.197623 29 H 0.000000 30 H 0.000000 31 C -0.133059 32 C -0.214031 33 C -0.238537 34 C -0.139798 35 H 0.191217 36 C -0.179147 37 H 0.178702 38 C -0.203004 39 H 0.198159 40 H 0.173192 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 0.064565 32 C -0.022814 33 C -0.059836 34 C 0.058360 35 H 0.000000 36 C -0.005955 37 H 0.000000 38 C -0.034321 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3269.2704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4157 Y= -0.1403 Z= 0.0470 Tot= 0.4412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3030 YY= -33.8000 ZZ= -36.1617 XY= -0.3555 XZ= 4.6706 YZ= 1.5874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1186 YY= 0.6215 ZZ= -1.7401 XY= -0.3555 XZ= 4.6706 YZ= 1.5874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -188.7007 YYY= -192.9193 ZZZ= -370.3422 XYY= -64.9052 XXY= -66.0421 XXZ= -100.6097 XZZ= -41.5924 YZZ= -55.8284 YYZ= -107.3821 XYZ= 10.2219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.0499 YYYY= -1000.9830 ZZZZ= -2688.2098 XXXY= -350.7402 XXXZ= -657.4969 YYYX= -355.8420 YYYZ= -639.8672 ZZZX= -630.0701 ZZZY= -640.5322 XXYY= -324.8160 XXZZ= -484.7656 YYZZ= -538.8235 XXYZ= -194.0840 YYXZ= -204.9735 ZZXY= -47.6147 N-N= 1.987586280467D+02 E-N=-9.344818323772D+02 KE= 2.305438469419D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.013364 2 O 0.000000 16.000471 3 O 0.000000 16.003547 4 O 0.000000 15.999044 5 O 0.000000 16.004559 6 O 0.000000 16.011031 7 O 0.000000 1.435222 8 O 0.000000 1.546590 9 O 0.000000 1.482618 10 O 0.000000 1.331305 11 O 0.000000 1.425768 12 O 0.000000 0.933373 13 O 0.000000 1.260158 14 O 0.000000 1.321877 15 O 0.000000 1.206595 16 O 0.000000 1.234270 17 O 0.000000 1.362049 18 O 0.000000 1.258254 19 O 0.000000 0.926976 20 O 0.000000 1.140407 21 O 0.000000 1.129716 22 V 0.000000 1.532092 23 V 0.000000 1.400998 24 V 0.000000 1.881429 25 V 0.000000 1.235857 26 V 0.000000 0.859484 27 V 0.000000 0.979156 28 V 0.000000 0.938043 29 V 0.000000 1.037851 30 V 0.000000 0.812645 31 V 0.000000 1.254217 32 V 0.000000 1.320294 33 V 0.000000 1.066469 34 V 0.000000 1.197966 35 V 0.000000 1.510142 36 V 0.000000 1.473945 37 V 0.000000 1.281036 38 V 0.000000 2.009246 39 V 0.000000 2.182056 40 V 0.000000 2.363996 41 V 0.000000 1.732452 42 V 0.000000 2.000976 43 V 0.000000 2.519174 44 V 0.000000 2.229156 45 V 0.000000 2.075435 46 V 0.000000 2.263379 47 V 0.000000 2.065281 48 V 0.000000 1.758013 49 V 0.000000 2.033799 50 V 0.000000 2.406202 51 V 0.000000 2.807974 52 V 0.000000 2.795319 53 V 0.000000 2.830117 54 V 0.000000 2.677033 55 V 0.000000 2.776583 56 V 0.000000 2.272926 57 V 0.000000 2.652989 58 V 0.000000 2.642251 59 V 0.000000 2.767193 60 V 0.000000 2.118220 61 V 0.000000 2.355884 62 V 0.000000 2.623519 63 V 0.000000 2.263505 64 V 0.000000 2.529852 65 V 0.000000 2.595669 66 V 0.000000 2.643530 67 V 0.000000 2.484020 68 V 0.000000 3.476212 69 V 0.000000 10.213146 70 V 0.000000 4.463805 71 V 0.000000 4.368003 72 V 0.000000 3.539638 73 V 0.000000 4.882385 74 V 0.000000 2.693778 75 V 0.000000 3.942040 76 V 0.000000 3.282658 77 V 0.000000 10.112726 78 V 0.000000 3.487486 79 V 0.000000 3.778868 80 V 0.000000 3.631669 81 V 0.000000 10.165339 82 V 0.000000 3.149404 83 V 0.000000 4.000740 84 V 0.000000 3.685243 85 V 0.000000 4.572012 86 V 0.000000 2.674114 87 V 0.000000 4.193621 88 V 0.000000 3.506204 89 V 0.000000 10.203080 90 V 0.000000 3.356792 91 V 0.000000 10.040097 92 V 0.000000 2.996541 93 V 0.000000 4.851338 94 V 0.000000 3.338009 95 V 0.000000 3.072873 96 V 0.000000 10.270007 97 V 0.000000 3.484757 98 V 0.000000 2.824580 99 V 0.000000 3.554083 100 V 0.000000 2.271272 101 V 0.000000 3.884864 102 V 0.000000 2.935038 Total kinetic energy from orbitals= 2.300543855421D+02 Leave Link 601 at Mon Nov 16 10:30:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.130748507 RMS 0.020398176 Leave Link 716 at Mon Nov 16 10:30:06 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 Mon Nov 16 10:30:09 2009, MaxMem= 104857600 cpu: 1.0 (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= 84.689089477 ECS= 2.158355192 EG= 0.209296242 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.056740911 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 118.3411627457 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 Mon Nov 16 10:30:09 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 Mon Nov 16 10:30:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:30:09 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_alt1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 10:30:09 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= 0.514445899830406 DIIS: error= 5.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.514445899830406 IErMin= 1 ErrMin= 5.32D-02 ErrMax= 5.32D-02 EMaxC= 1.00D-01 BMatC= 5.07D-02 BMatP= 5.07D-02 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-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=1.77D-02 MaxDP=1.25D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.276844191043324 Delta-E= -0.237601708787 Rises=F Damp=F DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.276844191043324 IErMin= 2 ErrMin= 2.13D-02 ErrMax= 2.13D-02 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 5.07D-02 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: -0.560D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.441D+00 0.144D+01 RMSDP=1.23D-02 MaxDP=9.51D-02 DE=-2.38D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.206460758423845 Delta-E= -0.070383432619 Rises=F Damp=F DIIS: error= 6.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.206460758423845 IErMin= 3 ErrMin= 6.30D-03 ErrMax= 6.30D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.30D-02 Coeff-Com: 0.290D+00-0.110D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.272D+00-0.103D+01 0.176D+01 RMSDP=6.39D-03 MaxDP=4.42D-02 DE=-7.04D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.195633730950050 Delta-E= -0.010827027474 Rises=F Damp=F DIIS: error= 7.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.195633730950050 IErMin= 4 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 Coeff-Com: -0.745D-01 0.300D+00-0.649D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.739D-01 0.298D+00-0.644D+00 0.142D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=8.10D-03 DE=-1.08D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.195135298144621 Delta-E= -0.000498432805 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.195135298144621 IErMin= 5 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 4.47D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.130D-01-0.592D-01 0.207D+00-0.955D+00 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-01-0.590D-01 0.206D+00-0.951D+00 0.179D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=7.53D-04 MaxDP=4.70D-03 DE=-4.98D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.195020125436031 Delta-E= -0.000115172709 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.195020125436031 IErMin= 6 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 7.58D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.129D-02 0.852D-02-0.762D-01 0.541D+00-0.139D+01 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.129D-02 0.850D-02-0.761D-01 0.540D+00-0.139D+01 0.192D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=2.68D-03 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.194999189669716 Delta-E= -0.000020935766 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.194999189669716 IErMin= 7 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-03 0.144D-02 0.184D-01-0.178D+00 0.534D+00-0.103D+01 Coeff-Com: 0.166D+01 Coeff: -0.602D-03 0.144D-02 0.184D-01-0.178D+00 0.534D+00-0.103D+01 Coeff: 0.166D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=8.83D-04 DE=-2.09D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.194997160067118 Delta-E= -0.000002029603 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.194997160067118 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-04 0.431D-03-0.932D-02 0.753D-01-0.218D+00 0.428D+00 Coeff-Com: -0.936D+00 0.166D+01 Coeff: -0.438D-04 0.431D-03-0.932D-02 0.753D-01-0.218D+00 0.428D+00 Coeff: -0.936D+00 0.166D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=2.36D-04 DE=-2.03D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.194996946420361 Delta-E= -0.000000213647 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.194996946420361 IErMin= 9 ErrMin= 7.77D-06 ErrMax= 7.77D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-05 0.663D-05 0.229D-02-0.209D-01 0.623D-01-0.124D+00 Coeff-Com: 0.322D+00-0.845D+00 0.160D+01 Coeff: 0.353D-05 0.663D-05 0.229D-02-0.209D-01 0.623D-01-0.124D+00 Coeff: 0.322D+00-0.845D+00 0.160D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=7.75D-05 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.194996924624675 Delta-E= -0.000000021796 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.194996924624675 IErMin=10 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-04 0.177D-03-0.123D-02 0.880D-02-0.226D-01 0.336D-01 Coeff-Com: -0.679D-01 0.204D+00-0.734D+00 0.158D+01 Coeff: -0.494D-04 0.177D-03-0.123D-02 0.880D-02-0.226D-01 0.336D-01 Coeff: -0.679D-01 0.204D+00-0.734D+00 0.158D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=3.41D-05 DE=-2.18D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.194996921474882 Delta-E= -0.000000003150 Rises=F Damp=F DIIS: error= 9.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.194996921474882 IErMin=11 ErrMin= 9.27D-07 ErrMax= 9.27D-07 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-05-0.344D-06-0.914D-04 0.706D-03-0.282D-02 0.899D-02 Coeff-Com: -0.268D-01 0.589D-01 0.331D-02-0.501D+00 0.146D+01 Coeff: 0.353D-05-0.344D-06-0.914D-04 0.706D-03-0.282D-02 0.899D-02 Coeff: -0.268D-01 0.589D-01 0.331D-02-0.501D+00 0.146D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.27D-05 DE=-3.15D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.194996921154484 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.194996921154484 IErMin=12 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.419D-06 0.223D-04-0.178D-03 0.886D-03-0.327D-02 Coeff-Com: 0.114D-01-0.309D-01 0.323D-01 0.133D+00-0.693D+00 0.155D+01 Coeff: -0.101D-05 0.419D-06 0.223D-04-0.178D-03 0.886D-03-0.327D-02 Coeff: 0.114D-01-0.309D-01 0.323D-01 0.133D+00-0.693D+00 0.155D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=3.05D-06 DE=-3.20D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.194996921131278 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.194996921131278 IErMin=13 ErrMin= 6.88D-08 ErrMax= 6.88D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-06 0.374D-07-0.115D-04 0.960D-04-0.433D-03 0.145D-02 Coeff-Com: -0.512D-02 0.144D-01-0.196D-01-0.371D-01 0.282D+00-0.859D+00 Coeff-Com: 0.162D+01 Coeff: 0.219D-06 0.374D-07-0.115D-04 0.960D-04-0.433D-03 0.145D-02 Coeff: -0.512D-02 0.144D-01-0.196D-01-0.371D-01 0.282D+00-0.859D+00 Coeff: 0.162D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=7.57D-07 DE=-2.32D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.194996921129160 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.194996921129160 IErMin=14 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-06-0.979D-06 0.307D-05-0.118D-04 0.106D-03-0.503D-03 Coeff-Com: 0.209D-02-0.625D-02 0.823D-02 0.176D-01-0.134D+00 0.435D+00 Coeff-Com: -0.105D+01 0.173D+01 Coeff: 0.192D-06-0.979D-06 0.307D-05-0.118D-04 0.106D-03-0.503D-03 Coeff: 0.209D-02-0.625D-02 0.823D-02 0.176D-01-0.134D+00 0.435D+00 Coeff: -0.105D+01 0.173D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=2.53D-07 DE=-2.12D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.194996921128976 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.43D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.194996921128976 IErMin=15 ErrMin= 5.43D-09 ErrMax= 5.43D-09 EMaxC= 1.00D-01 BMatC= 1.40D-15 BMatP= 1.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-07 0.167D-06-0.854D-06 0.455D-05-0.496D-04 0.237D-03 Coeff-Com: -0.101D-02 0.305D-02-0.406D-02-0.784D-02 0.631D-01-0.209D+00 Coeff-Com: 0.538D+00-0.110D+01 0.171D+01 Coeff: -0.205D-07 0.167D-06-0.854D-06 0.455D-05-0.496D-04 0.237D-03 Coeff: -0.101D-02 0.305D-02-0.406D-02-0.784D-02 0.631D-01-0.209D+00 Coeff: 0.538D+00-0.110D+01 0.171D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=9.00D-09 MaxDP=6.67D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=9.00D-09 MaxDP=6.67D-08 DE=-1.85D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.194996921129 A.U. after 16 cycles Convg = 0.9004D-08 -V/T = 1.0040 KE=-4.931475663773D+01 PE=-1.666192049245D+02 EE= 9.778779573768D+01 Leave Link 502 at Mon Nov 16 10:30:10 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 -- -1.40333 -1.16916 -1.09728 -0.86248 -0.80223 Alpha occ. eigenvalues -- -0.64840 -0.62149 -0.53724 -0.52849 -0.50077 Alpha occ. eigenvalues -- -0.46637 -0.45128 -0.41418 -0.35190 -0.32459 Alpha virt. eigenvalues -- -0.01326 0.00999 0.08574 0.10774 0.15037 Alpha virt. eigenvalues -- 0.15207 0.15777 0.15931 0.17555 0.18249 Alpha virt. eigenvalues -- 0.19277 0.19508 0.20212 0.20672 0.21902 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40333 -1.16916 -1.09728 -0.86248 -0.80223 1 1 H 1S 0.11935 0.19964 0.04057 0.00425 0.23529 2 2 H 1S 0.10578 -0.18290 0.07754 0.01974 0.23751 3 3 C 1S 0.38070 -0.49068 0.19417 0.02729 0.35320 4 1PX -0.08192 0.02239 -0.05927 0.10895 0.14337 5 1PY -0.03842 0.01933 0.20608 -0.30592 -0.07064 6 1PZ -0.06784 0.01455 0.03060 -0.05864 0.07055 7 4 C 1S 0.42965 -0.29404 -0.36861 0.34300 -0.14190 8 1PX -0.08063 -0.07840 0.08853 0.17235 0.14310 9 1PY 0.08415 -0.10508 0.10862 0.02229 0.21416 10 1PZ -0.02835 -0.08994 0.09300 0.10425 0.16961 11 5 C 1S 0.28973 -0.22932 0.46251 -0.36238 -0.30132 12 1PX 0.03299 -0.13767 0.03593 -0.10914 0.12673 13 1PY -0.09532 0.07788 -0.01075 -0.03417 -0.15792 14 1PZ -0.03887 -0.07255 -0.02671 -0.11354 0.08439 15 6 C 1S 0.43817 0.18264 -0.43280 -0.33219 -0.13725 16 1PX 0.02897 -0.15088 -0.09539 0.16973 -0.25120 17 1PY 0.10751 0.07530 0.05471 0.01927 0.14583 18 1PZ 0.04602 -0.08762 -0.05493 0.09288 -0.10599 19 7 H 1S 0.11953 -0.10921 -0.15235 0.20429 -0.08790 20 8 C 1S 0.28994 0.32765 0.38693 0.36968 -0.27781 21 1PX -0.00471 -0.09793 -0.02100 -0.12879 -0.05868 22 1PY -0.10523 -0.12309 -0.00110 0.01025 -0.19263 23 1PZ 0.05085 -0.02581 0.06955 -0.06247 -0.09609 24 9 H 1S 0.07660 -0.08405 0.18241 -0.20890 -0.18772 25 10 C 1S 0.40427 0.49459 0.07761 -0.03831 0.34833 26 1PX 0.11178 0.03081 -0.04070 -0.05746 -0.09668 27 1PY -0.00141 0.04036 0.22078 0.30967 -0.11970 28 1PZ 0.01987 -0.05290 -0.02214 -0.04688 -0.09156 29 11 H 1S 0.12245 0.07016 -0.17684 -0.18653 -0.08441 30 12 H 1S 0.08063 0.11869 0.15951 0.21334 -0.18416 6 7 8 9 10 O O O O O Eigenvalues -- -0.64840 -0.62149 -0.53724 -0.52849 -0.50077 1 1 H 1S -0.21081 0.25643 -0.20115 0.26615 -0.05999 2 2 H 1S -0.26245 -0.21711 0.08231 -0.31273 -0.20109 3 3 C 1S -0.05383 -0.23169 -0.05310 0.01771 -0.00235 4 1PX -0.28688 -0.12598 0.23872 -0.34678 -0.16545 5 1PY -0.09131 -0.06889 -0.31748 -0.21369 -0.00848 6 1PZ -0.19787 -0.04879 -0.01573 -0.16650 -0.20035 7 4 C 1S -0.00185 0.24049 0.00572 0.04756 -0.03374 8 1PX -0.21364 0.14752 0.23447 -0.07231 0.39058 9 1PY 0.28255 -0.17784 0.14244 0.25687 -0.04281 10 1PZ -0.02984 0.05754 0.19271 0.18291 0.10990 11 5 C 1S -0.01418 0.23875 0.03627 0.05289 0.09188 12 1PX -0.06473 -0.06282 -0.22397 -0.04430 -0.03916 13 1PY -0.22335 0.20273 0.34582 -0.10114 -0.24191 14 1PZ -0.13387 0.12192 -0.09754 0.00895 -0.25115 15 6 C 1S -0.06748 -0.23696 0.03192 -0.01363 -0.04658 16 1PX 0.04986 0.02800 -0.33946 -0.14820 -0.17850 17 1PY 0.36089 0.12000 0.22934 -0.11411 -0.26777 18 1PZ 0.16723 0.09491 -0.09672 0.03369 -0.35420 19 7 H 1S -0.23530 0.28559 0.05840 -0.14247 0.22986 20 8 C 1S -0.05231 -0.26223 0.05277 -0.04791 0.06028 21 1PX 0.14128 0.00237 0.14212 -0.11139 0.22906 22 1PY -0.18464 -0.20029 0.19801 0.40142 -0.16105 23 1PZ 0.12671 0.08312 0.11891 -0.03183 0.13503 24 9 H 1S -0.18175 0.28068 0.21004 -0.03953 -0.21338 25 10 C 1S 0.01256 0.24601 0.00316 -0.03012 -0.03875 26 1PX 0.25577 -0.20281 0.23982 -0.35470 0.09044 27 1PY 0.04108 0.02427 -0.31041 -0.26008 0.05173 28 1PZ 0.18886 -0.06120 0.18234 -0.06202 -0.06514 29 11 H 1S -0.29693 -0.22542 -0.06316 0.07776 0.31871 30 12 H 1S -0.19452 -0.25632 0.07568 0.27591 -0.20297 11 12 13 14 15 O O O O O Eigenvalues -- -0.46637 -0.45128 -0.41418 -0.35190 -0.32459 1 1 H 1S -0.13188 0.04877 -0.23879 0.19272 -0.03063 2 2 H 1S 0.06118 -0.04674 -0.20881 0.10054 -0.08518 3 3 C 1S -0.00063 -0.02816 0.00000 -0.01779 0.00751 4 1PX -0.14438 -0.01534 -0.30869 -0.09360 0.08192 5 1PY 0.10207 0.35947 -0.08561 -0.13135 0.09896 6 1PZ 0.34983 -0.14269 0.14627 0.37945 -0.29326 7 4 C 1S -0.02852 0.03450 0.01581 0.00965 0.02395 8 1PX -0.07831 0.18773 0.07896 -0.23714 -0.16352 9 1PY -0.36909 -0.21870 0.01359 -0.12772 -0.06451 10 1PZ 0.31294 -0.22477 0.18734 0.22606 0.30815 11 5 C 1S 0.01984 -0.01679 -0.05479 0.06450 -0.11775 12 1PX -0.11821 0.27070 0.15337 -0.21546 0.47414 13 1PY -0.27801 -0.16360 -0.01918 -0.05516 0.22575 14 1PZ 0.06539 -0.10617 0.47994 -0.06522 -0.21759 15 6 C 1S -0.00755 -0.03225 0.01784 -0.01363 -0.01835 16 1PX -0.28894 -0.01006 -0.09879 0.06702 -0.27503 17 1PY -0.05117 0.35650 0.07323 0.03335 -0.18924 18 1PZ 0.30757 -0.07748 -0.17609 0.03408 0.40125 19 7 H 1S 0.21730 0.26483 0.07838 -0.03137 -0.00503 20 8 C 1S -0.01259 0.02906 0.03412 0.17283 0.12328 21 1PX -0.12672 0.09937 -0.20321 0.49633 0.19867 22 1PY 0.06049 0.27726 -0.13079 0.02280 -0.10097 23 1PZ 0.19161 -0.16997 -0.41560 -0.17291 -0.25861 24 9 H 1S -0.19805 -0.15809 0.16403 -0.07253 0.11154 25 10 C 1S 0.08149 0.00438 -0.04536 -0.11638 0.00488 26 1PX -0.03490 0.08815 0.35302 0.09125 0.00652 27 1PY -0.04275 -0.34246 0.06503 -0.15404 0.02578 28 1PZ 0.38444 -0.10293 -0.13263 -0.45532 0.02444 29 11 H 1S -0.04253 -0.28147 0.04200 -0.08495 0.03026 30 12 H 1S 0.07147 0.19420 0.11965 -0.14440 -0.08117 16 17 18 19 20 V V V V V Eigenvalues -- -0.01326 0.00999 0.08574 0.10774 0.15037 1 1 H 1S 0.00251 -0.00683 -0.06290 0.20624 0.04467 2 2 H 1S -0.02001 -0.08680 0.07157 -0.14656 -0.00339 3 3 C 1S 0.01278 0.02845 -0.03728 0.06443 -0.16127 4 1PX -0.04274 -0.23490 0.18683 0.13585 0.12887 5 1PY 0.00887 -0.11910 0.10216 0.15156 -0.03591 6 1PZ 0.05511 0.41375 -0.36332 -0.16997 0.08517 7 4 C 1S 0.01414 0.00813 0.00604 0.01077 0.21940 8 1PX -0.24319 0.05208 -0.26337 -0.03241 0.19207 9 1PY -0.13579 0.04360 -0.15907 -0.00549 -0.08997 10 1PZ 0.39434 -0.05181 0.41253 0.11633 0.04646 11 5 C 1S -0.02755 -0.18220 0.07911 -0.28276 0.19149 12 1PX 0.26273 0.40654 -0.21241 0.08716 0.12619 13 1PY 0.15276 0.14187 -0.09565 -0.07838 -0.02069 14 1PZ -0.35053 -0.08807 0.13027 0.54859 0.03834 15 6 C 1S 0.02739 -0.02987 -0.04257 -0.01735 -0.26147 16 1PX 0.14688 0.22109 0.26751 0.03121 0.17024 17 1PY 0.13977 0.07606 0.13373 -0.00409 -0.09119 18 1PZ -0.29090 -0.26770 -0.37457 0.01694 0.13123 19 7 H 1S 0.00173 -0.01347 -0.00682 -0.00471 -0.38474 20 8 C 1S -0.17819 0.12633 -0.01929 0.17235 -0.27494 21 1PX -0.33465 0.30440 0.10912 0.27226 0.21784 22 1PY 0.01902 0.10916 0.04015 0.14106 -0.06993 23 1PZ 0.39819 0.02075 -0.30249 0.53274 -0.00066 24 9 H 1S -0.00440 0.09366 -0.02697 0.11171 -0.18613 25 10 C 1S -0.02532 0.11383 0.09850 -0.04891 0.23322 26 1PX 0.16814 -0.23513 -0.17176 0.15583 0.27745 27 1PY 0.05204 0.02904 0.00730 0.02636 -0.04607 28 1PZ -0.26761 0.42662 0.29895 -0.04336 0.05500 29 11 H 1S -0.02662 0.05686 0.05693 0.02896 0.23210 30 12 H 1S 0.11002 -0.07665 -0.01449 -0.02060 0.41615 21 22 23 24 25 V V V V V Eigenvalues -- 0.15207 0.15777 0.15931 0.17555 0.18249 1 1 H 1S 0.34240 -0.25251 -0.19547 0.36272 -0.08232 2 2 H 1S 0.09519 0.10695 0.39692 0.42654 0.19385 3 3 C 1S -0.13162 -0.25773 -0.09409 -0.36869 -0.18059 4 1PX -0.03945 0.03351 -0.32269 -0.12132 -0.04024 5 1PY 0.13923 0.24580 0.05261 -0.12634 -0.08858 6 1PZ 0.06035 0.09606 -0.13681 -0.09756 -0.05492 7 4 C 1S -0.12669 0.39870 0.09937 0.14764 -0.08985 8 1PX -0.02566 -0.04124 -0.29904 0.15594 -0.13120 9 1PY 0.34005 0.18016 0.03966 -0.06291 0.24591 10 1PZ 0.08614 0.02839 -0.20288 0.07716 0.01288 11 5 C 1S 0.05788 0.14331 -0.24766 0.03288 0.14548 12 1PX -0.02609 0.11139 -0.08356 0.19080 0.15224 13 1PY 0.10712 0.17222 -0.10315 -0.29555 0.13604 14 1PZ -0.03129 0.18597 -0.06649 -0.01804 0.19293 15 6 C 1S -0.01457 -0.12055 -0.36809 0.12977 0.20739 16 1PX 0.00856 -0.21878 -0.12821 -0.11982 -0.08166 17 1PY 0.36517 0.12803 -0.01747 0.02404 -0.20411 18 1PZ 0.18042 -0.09206 -0.05598 -0.10264 -0.14128 19 7 H 1S 0.35813 -0.17563 0.15050 -0.24197 0.28203 20 8 C 1S -0.13611 0.20442 -0.06848 0.10824 -0.11060 21 1PX 0.03614 -0.12198 0.11247 -0.11208 0.25722 22 1PY 0.11550 0.11656 -0.03774 -0.09608 -0.24653 23 1PZ -0.09631 0.07044 0.09053 -0.00342 0.11122 24 9 H 1S -0.12998 -0.35066 0.32506 0.18465 -0.28867 25 10 C 1S -0.15833 0.01342 0.16646 -0.31174 -0.02174 26 1PX 0.14960 -0.20987 -0.00122 0.07691 -0.15952 27 1PY 0.30664 -0.04179 -0.10477 0.01600 0.08540 28 1PZ 0.10797 -0.15275 -0.10044 0.18593 -0.02769 29 11 H 1S 0.40946 0.13793 0.24372 -0.13105 -0.35813 30 12 H 1S 0.03107 -0.30312 0.15985 -0.07492 0.36960 26 27 28 29 30 V V V V V Eigenvalues -- 0.19277 0.19508 0.20212 0.20672 0.21902 1 1 H 1S -0.05462 0.33735 0.03654 -0.12966 0.08875 2 2 H 1S 0.23822 0.04100 -0.11453 0.16519 -0.18354 3 3 C 1S 0.00528 0.18283 0.10732 -0.15695 -0.16414 4 1PX -0.20011 -0.25293 -0.05463 -0.19277 0.35769 5 1PY -0.25410 0.18750 0.35364 0.37709 0.03412 6 1PZ -0.19409 -0.04984 0.09965 0.03027 0.21112 7 4 C 1S -0.12113 0.09752 0.28519 -0.03029 0.14612 8 1PX 0.02533 -0.12551 0.06445 0.34354 -0.27847 9 1PY -0.19622 -0.03471 -0.03958 0.33261 0.31571 10 1PZ -0.07840 -0.09141 0.00613 0.32872 -0.06465 11 5 C 1S 0.07231 -0.06547 -0.17576 -0.15125 0.09161 12 1PX 0.07736 -0.17437 -0.25058 -0.13502 0.08307 13 1PY 0.09484 0.44235 0.05425 0.00794 -0.31047 14 1PZ 0.08807 0.02254 -0.13363 -0.07837 -0.09869 15 6 C 1S 0.05004 -0.18088 0.16410 0.16568 -0.14254 16 1PX -0.01919 -0.01210 -0.34713 0.37959 -0.08433 17 1PY -0.12353 -0.27884 0.04361 -0.22963 -0.33573 18 1PZ 0.01722 -0.15427 -0.17508 0.17021 -0.16784 19 7 H 1S -0.03833 -0.01335 -0.23363 0.00736 0.19682 20 8 C 1S -0.12462 0.07826 -0.22591 0.00275 -0.05046 21 1PX 0.04394 -0.12179 0.20813 -0.02827 -0.07246 22 1PY 0.56502 -0.09082 0.07249 0.09604 0.22071 23 1PZ -0.04210 -0.05541 -0.06740 -0.00795 -0.09356 24 9 H 1S -0.14994 -0.24918 0.14211 0.12735 0.14997 25 10 C 1S 0.28563 -0.07477 -0.05048 0.19504 0.13882 26 1PX 0.19764 0.32825 -0.07034 0.04556 0.25744 27 1PY 0.36707 -0.21643 0.45256 -0.12181 0.02790 28 1PZ -0.07011 0.27562 -0.01033 -0.05860 0.09143 29 11 H 1S -0.11631 -0.12143 -0.17403 -0.15347 -0.17278 30 12 H 1S -0.23525 -0.06261 0.18132 -0.06723 -0.11960 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.90219 2 2 H 1S 0.01730 0.87075 3 3 C 1S 0.00220 0.56667 1.21956 4 1PX -0.00856 0.64561 0.05787 0.95556 5 1PY -0.01008 0.10514 0.01893 0.01816 0.95303 6 1PZ 0.01312 0.44476 0.02290 0.00965 -0.04223 7 4 C 1S 0.04815 -0.04672 0.27915 -0.08490 -0.42381 8 1PX -0.06863 -0.00499 0.08127 0.18176 -0.05654 9 1PY -0.01360 -0.06048 0.42439 -0.06016 -0.45037 10 1PZ -0.03137 -0.03616 0.19920 -0.19861 -0.38377 11 5 C 1S 0.05258 -0.04091 0.27796 -0.38246 0.30739 12 1PX -0.04695 -0.04127 0.31590 0.03560 0.53278 13 1PY -0.00149 0.05973 -0.36075 0.50447 -0.22218 14 1PZ -0.07719 -0.01209 0.05936 -0.25321 -0.05435 15 6 C 1S -0.04640 0.04631 -0.01332 0.00619 0.02113 16 1PX 0.05969 0.07135 -0.02739 0.01601 0.03187 17 1PY -0.04479 0.01776 -0.01237 -0.01339 -0.00284 18 1PZ -0.01607 0.01997 -0.01018 -0.00567 0.04568 19 7 H 1S -0.02900 -0.02264 -0.04541 0.01238 0.06334 20 8 C 1S -0.01363 0.03508 -0.01296 0.02628 -0.01396 21 1PX 0.04637 0.05039 -0.02065 0.04028 -0.00834 22 1PY 0.05207 0.01956 -0.00665 0.01864 -0.00132 23 1PZ -0.04949 0.08764 -0.03518 0.07810 -0.04092 24 9 H 1S -0.02625 -0.01508 -0.05216 0.08721 -0.03900 25 10 C 1S 0.52754 0.00639 -0.01616 0.03119 0.02870 26 1PX -0.63431 -0.00607 -0.01245 -0.04400 -0.02321 27 1PY -0.15879 -0.00253 0.01046 0.01017 -0.00386 28 1PZ -0.49633 0.01356 -0.00014 0.08250 0.06632 29 11 H 1S -0.03116 -0.02678 0.04967 -0.00734 -0.05671 30 12 H 1S -0.02167 -0.02034 0.02371 -0.03173 0.02353 6 7 8 9 10 6 1PZ 1.03586 7 4 C 1S -0.20679 1.21781 8 1PX -0.22493 0.03787 0.96282 9 1PY -0.39849 -0.04827 -0.02636 0.96112 10 1PZ 0.24253 0.01500 -0.01271 -0.01133 0.94731 11 5 C 1S 0.02971 -0.01450 0.00746 -0.02115 -0.02905 12 1PX -0.46306 -0.01331 -0.00731 -0.03886 -0.00811 13 1PY -0.14311 0.02430 0.01877 0.02626 0.01502 14 1PZ 0.46314 -0.00462 -0.02435 -0.03077 0.05263 15 6 C 1S 0.02055 0.28537 -0.38589 -0.05402 -0.28119 16 1PX 0.02357 0.37981 -0.21749 0.00985 -0.61863 17 1PY 0.01301 0.06723 0.02450 0.16808 -0.24231 18 1PZ -0.00338 0.28781 -0.62455 -0.20461 0.30854 19 7 H 1S 0.03220 0.56169 0.52278 -0.59481 0.09415 20 8 C 1S -0.00052 -0.01726 -0.06198 -0.05210 0.11439 21 1PX -0.02830 0.00028 -0.12208 -0.08086 0.17015 22 1PY 0.00095 0.00730 0.00945 0.00691 -0.04728 23 1PZ -0.03368 -0.03078 0.10249 0.03230 -0.16199 24 9 H 1S -0.03300 0.04898 0.00087 0.05967 0.04473 25 10 C 1S -0.03426 -0.01555 0.03559 0.00258 0.00439 26 1PX 0.08836 -0.01833 0.03664 0.02719 -0.00421 27 1PY -0.02648 0.01756 -0.01945 0.00902 -0.04741 28 1PZ -0.14109 -0.01206 -0.00820 -0.00672 0.02479 29 11 H 1S -0.04691 -0.04769 0.05595 0.00349 0.04184 30 12 H 1S 0.00795 0.00518 0.03763 0.02874 -0.05969 11 12 13 14 15 11 5 C 1S 1.32804 12 1PX -0.10811 0.98620 13 1PY 0.02841 0.02449 0.95825 14 1PZ 0.02360 0.02229 0.02819 0.86090 15 6 C 1S -0.02428 -0.00742 0.00899 0.02478 1.21575 16 1PX 0.03808 -0.15206 -0.05242 0.07097 -0.00221 17 1PY 0.00579 -0.07666 -0.03875 0.08429 -0.05492 18 1PZ -0.07136 0.20771 0.10583 -0.14256 -0.03997 19 7 H 1S 0.04606 0.04797 -0.05310 0.01040 -0.04878 20 8 C 1S 0.14929 -0.10717 0.01677 -0.36421 -0.00981 21 1PX 0.22036 -0.05600 0.04198 -0.53092 0.01796 22 1PY 0.07408 -0.09665 0.02855 -0.09422 0.02600 23 1PZ 0.37244 -0.51865 -0.11281 -0.31389 -0.01036 24 9 H 1S 0.57108 0.10229 0.70736 0.32089 0.01165 25 10 C 1S -0.00401 -0.01156 -0.01790 0.01433 0.28381 26 1PX -0.02750 0.02443 -0.01389 0.07009 0.29202 27 1PY -0.02077 -0.00813 -0.01520 0.05520 -0.35676 28 1PZ 0.03331 -0.05444 -0.03215 -0.07336 0.10406 29 11 H 1S 0.00932 -0.00556 -0.00442 -0.01156 0.56567 30 12 H 1S -0.03962 0.01599 -0.00761 0.10729 0.04628 16 17 18 19 20 16 1PX 0.94084 17 1PY 0.03926 0.99165 18 1PZ -0.02905 -0.01762 0.99872 19 7 H 1S -0.05232 -0.01239 -0.04591 0.87373 20 8 C 1S 0.00142 -0.01872 0.01735 0.00529 1.36484 21 1PX -0.04335 0.04232 0.02948 0.00544 0.10714 22 1PY -0.05014 0.01913 0.01863 -0.00045 0.04809 23 1PZ 0.01620 -0.03019 0.01893 0.00240 -0.11796 24 9 H 1S -0.02457 0.00130 0.03256 -0.02838 -0.03818 25 10 C 1S -0.34948 0.34573 -0.00182 0.05170 0.22103 26 1PX -0.08452 0.39401 -0.21613 0.04144 0.27780 27 1PY 0.36961 -0.31861 0.08972 -0.05306 0.41203 28 1PZ -0.28368 0.04790 0.37019 0.02527 -0.17046 29 11 H 1S -0.14352 -0.70739 -0.32761 -0.02155 0.02839 30 12 H 1S -0.03464 0.05546 -0.02147 0.00889 0.56760 21 22 23 24 25 21 1PX 0.97634 22 1PY -0.03950 0.94456 23 1PZ -0.01986 0.01118 0.82536 24 9 H 1S -0.07092 -0.03330 -0.09598 0.87386 25 10 C 1S -0.25531 -0.43777 0.10567 0.01555 1.24453 26 1PX 0.25675 -0.27193 -0.20669 0.03075 -0.08402 27 1PY -0.30407 -0.55526 0.06986 0.03053 0.00884 28 1PZ -0.38345 0.03981 0.52991 -0.02762 0.06468 29 11 H 1S -0.05829 -0.06144 0.03534 0.00346 -0.04485 30 12 H 1S -0.45690 0.61500 -0.15944 0.00641 -0.03338 26 27 28 29 30 26 1PX 0.93558 27 1PY -0.01135 0.95454 28 1PZ 0.04578 0.06556 0.95781 29 11 H 1S -0.03652 0.05793 -0.02761 0.86926 30 12 H 1S -0.08192 -0.06719 0.08579 -0.01920 0.87325 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.90219 2 2 H 1S 0.00000 0.87075 3 3 C 1S 0.00000 0.00000 1.21956 4 1PX 0.00000 0.00000 0.00000 0.95556 5 1PY 0.00000 0.00000 0.00000 0.00000 0.95303 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 1.03586 7 4 C 1S 0.00000 1.21781 8 1PX 0.00000 0.00000 0.96282 9 1PY 0.00000 0.00000 0.00000 0.96112 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.94731 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 1.32804 12 1PX 0.00000 0.98620 13 1PY 0.00000 0.00000 0.95825 14 1PZ 0.00000 0.00000 0.00000 0.86090 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21575 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 0.94084 17 1PY 0.00000 0.99165 18 1PZ 0.00000 0.00000 0.99872 19 7 H 1S 0.00000 0.00000 0.00000 0.87373 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.36484 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 0.97634 22 1PY 0.00000 0.94456 23 1PZ 0.00000 0.00000 0.82536 24 9 H 1S 0.00000 0.00000 0.00000 0.87386 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.24453 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 0.93558 27 1PY 0.00000 0.95454 28 1PZ 0.00000 0.00000 0.95781 29 11 H 1S 0.00000 0.00000 0.00000 0.86926 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87325 Gross orbital populations: 1 1 1 H 1S 0.90219 2 2 H 1S 0.87075 3 3 C 1S 1.21956 4 1PX 0.95556 5 1PY 0.95303 6 1PZ 1.03586 7 4 C 1S 1.21781 8 1PX 0.96282 9 1PY 0.96112 10 1PZ 0.94731 11 5 C 1S 1.32804 12 1PX 0.98620 13 1PY 0.95825 14 1PZ 0.86090 15 6 C 1S 1.21575 16 1PX 0.94084 17 1PY 0.99165 18 1PZ 0.99872 19 7 H 1S 0.87373 20 8 C 1S 1.36484 21 1PX 0.97634 22 1PY 0.94456 23 1PZ 0.82536 24 9 H 1S 0.87386 25 10 C 1S 1.24453 26 1PX 0.93558 27 1PY 0.95454 28 1PZ 0.95781 29 11 H 1S 0.86926 30 12 H 1S 0.87325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.902191 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164015 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089050 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133387 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146954 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 0.873727 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.111097 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873861 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.092463 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869260 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873249 Mulliken atomic charges: 1 1 H 0.097809 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 0.129255 29 H 0.000000 30 H 0.000000 31 C -0.164015 32 C -0.089050 33 C -0.133387 34 C -0.146954 35 H 0.126273 36 C -0.111097 37 H 0.126139 38 C -0.092463 39 H 0.130740 40 H 0.126751 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 -0.034760 32 C 0.037222 33 C -0.007248 34 C -0.016214 35 H 0.000000 36 C 0.015654 37 H 0.000000 38 C 0.005346 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= 0.0777 Y= -0.0364 Z= -0.0773 Tot= 0.1154 N-N= 1.183411627457D+02 E-N=-1.666192048921D+02 KE=-4.931475663773D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.403328 -2.468652 2 O -1.169165 -2.190621 3 O -1.097279 -2.115886 4 O -0.862479 -1.827852 5 O -0.802226 -1.744825 6 O -0.648405 -1.420322 7 O -0.621493 -1.372959 8 O -0.537240 -1.538587 9 O -0.528487 -1.363578 10 O -0.500775 -1.330998 11 O -0.466367 -1.507054 12 O -0.451276 -1.360707 13 O -0.414182 -1.428240 14 O -0.351898 -1.471190 15 O -0.324585 -1.515907 16 V -0.013264 -1.461629 17 V 0.009993 -1.437187 18 V 0.085739 -1.399949 19 V 0.107740 -1.333052 20 V 0.150372 -0.971215 21 V 0.152071 -0.903440 22 V 0.157767 -1.040554 23 V 0.159310 -0.958215 24 V 0.175549 -0.934181 25 V 0.182494 -0.861907 26 V 0.192775 -1.184952 27 V 0.195077 -1.134639 28 V 0.202123 -1.184500 29 V 0.206720 -1.233476 30 V 0.219023 -1.178366 Total kinetic energy from orbitals=-4.931475663773D+01 Leave Link 601 at Mon Nov 16 10:30:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.05560185D-02-1.43148195D-02-3.04020683D-02 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Mon Nov 16 10:30:10 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: 0.194996921129 ONIOM: gridpoint 2 method: high system: model energy: -230.503145915845 ONIOM: gridpoint 3 method: low system: real energy: 0.127548875614 ONIOM: extrapolated energy = -230.570593961360 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=0.1862) and UGrDif(L=0.1839) is 39.10 degs Angle of Force (L=0.2243) and UGrDif(L=0.1839) is 69.39 degs Angle of Force (L=0.2243) and DerCp (L=0.1862) is 57.09 degs Conical Intersection: SCoef= 1.39620561 EDif= -0.12840336 (' Scaled Projected Gradient of iVec State. ') 0.0134224845 0.0151887969 -0.0049214007 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0074688690 -0.0030557380 0.0058272197 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0579679348 0.0886363283 -0.0102806289 -0.0649882379 0.0141270185 -0.0389643185 0.1057022315 -0.0815453884 0.0838822267 0.0133950974 0.0214308245 0.0284533979 0.0011208127 -0.0017744719 -0.0002205625 -0.1289564409 -0.1408901663 -0.0386280536 0.0187987767 0.0040562250 -0.0099327181 0.1051735687 0.0837557108 -0.0128724360 -0.0003986126 -0.0002770818 -0.0012330925 0.0021671237 0.0003479424 -0.0011096335 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 10:30:10 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 -0.013422485 -0.015188797 0.004921401 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 0.007468869 0.003055738 -0.005827220 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.057967935 -0.088636328 0.010280629 32 6 0.064988238 -0.014127018 0.038964318 33 6 -0.105702231 0.081545388 -0.083882227 34 6 -0.013395097 -0.021430824 -0.028453398 35 1 -0.001120813 0.001774472 0.000220563 36 6 0.128956441 0.140890166 0.038628054 37 1 -0.018798777 -0.004056225 0.009932718 38 6 -0.105173569 -0.083755711 0.012872436 39 1 0.000398613 0.000277082 0.001233093 40 1 -0.002167124 -0.000347942 0.001109633 ------------------------------------------------------------------- Cartesian Forces: Max 0.140890166 RMS 0.028982729 Leave Link 716 at Mon Nov 16 10:30:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.141119041 RMS 0.014543135 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 --- 0.00523 0.00532 0.00549 0.00656 0.00702 Eigenvalues --- 0.00883 0.01087 0.01368 0.01472 0.01868 Eigenvalues --- 0.01937 0.02009 0.02092 0.02120 0.02514 Eigenvalues --- 0.02733 0.02918 0.03525 0.03613 0.03702 Eigenvalues --- 0.03736 0.03842 0.04049 0.04519 0.04690 Eigenvalues --- 0.04772 0.04804 0.04876 0.04935 0.04974 Eigenvalues --- 0.04982 0.05086 0.05371 0.05695 0.06304 Eigenvalues --- 0.06433 0.06748 0.07040 0.08231 0.08232 Eigenvalues --- 0.08269 0.08283 0.08284 0.08458 0.08495 Eigenvalues --- 0.08577 0.08579 0.09212 0.09393 0.09522 Eigenvalues --- 0.09594 0.11056 0.12123 0.12176 0.12201 Eigenvalues --- 0.12265 0.12478 0.12637 0.13375 0.13526 Eigenvalues --- 0.14118 0.14832 0.15978 0.15988 0.16046 Eigenvalues --- 0.18386 0.19570 0.21314 0.21875 0.21917 Eigenvalues --- 0.21929 0.21957 0.22804 0.23939 0.27789 Eigenvalues --- 0.29781 0.29876 0.30082 0.30399 0.30507 Eigenvalues --- 0.30610 0.30648 0.30757 0.30909 0.31089 Eigenvalues --- 0.31090 0.31093 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 0.34701 0.35290 Eigenvalues --- 0.36481 0.36481 0.36489 0.36489 0.40377 Eigenvalues --- 0.41972 0.44028 0.44953 0.458481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 62.77 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.149 Iteration 1 RMS(Cart)= 0.03165161 RMS(Int)= 0.00099142 Iteration 2 RMS(Cart)= 0.00136528 RMS(Int)= 0.00019846 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00019845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00003 0.00000 0.00002 0.00002 2.12405 R2 2.12543 -0.00004 0.00000 -0.00002 -0.00002 2.12542 R3 2.87796 0.00390 0.00000 0.00124 0.00113 2.87909 R4 2.78500 0.00489 0.00000 0.00306 0.00305 2.78806 R5 2.12064 -0.00002 0.00000 -0.00001 -0.00001 2.12063 R6 2.12124 0.00001 0.00000 0.00001 0.00001 2.12124 R7 2.86953 0.00771 0.00000 0.00163 0.00155 2.87108 R8 2.12103 -0.00001 0.00000 0.00000 0.00000 2.12102 R9 2.11955 0.00002 0.00000 0.00001 0.00001 2.11956 R10 2.86453 0.00478 0.00000 0.00112 0.00106 2.86559 R11 2.12534 -0.00667 0.00000 -0.00177 -0.00160 2.12373 R12 2.11988 0.00001 0.00000 0.00000 0.00000 2.11989 R13 2.86552 0.00024 0.00000 -0.00046 -0.00036 2.86516 R14 3.07309 -0.00903 0.00000 -0.00865 -0.00844 3.06466 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R16 2.12005 -0.00003 0.00000 -0.00001 -0.00001 2.12003 R17 2.87073 0.00331 0.00000 0.00056 0.00055 2.87129 R18 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R19 2.12005 0.00004 0.00000 0.00002 0.00002 2.12007 R20 2.86549 0.00387 0.00000 0.00074 0.00070 2.86619 R21 2.12535 -0.00001 0.00000 0.00000 0.00000 2.12535 R22 2.11988 -0.00002 0.00000 -0.00001 -0.00001 2.11987 R23 2.86453 0.00319 0.00000 0.00072 0.00066 2.86519 R24 2.11955 -0.00002 0.00000 -0.00001 -0.00001 2.11954 R25 2.12103 0.00003 0.00000 0.00001 0.00001 2.12104 R26 2.86953 0.00365 0.00000 0.00073 0.00068 2.87022 R27 2.12063 -0.00001 0.00000 -0.00001 -0.00001 2.12062 R28 2.12123 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87796 0.00075 0.00000 0.00057 0.00046 2.87842 R30 2.12542 0.00002 0.00000 0.00001 0.00001 2.12543 R31 2.12402 -0.00001 0.00000 0.00000 0.00000 2.12401 R32 2.78501 0.00102 0.00000 0.00142 0.00141 2.78642 R33 2.65133 -0.00243 0.00000 -0.00081 -0.00061 2.65072 R34 2.65047 0.11961 0.00000 0.03846 0.03835 2.68881 R35 2.63498 0.05462 0.00000 0.01915 0.01937 2.65435 R36 2.03323 -0.00203 0.00000 -0.00083 -0.00083 2.03241 R37 3.40875 -0.07312 0.00000 -0.08460 -0.08452 3.32423 R38 2.03335 -0.00241 0.00000 -0.00098 -0.00098 2.03237 R39 2.65047 0.04424 0.00000 0.01632 0.01634 2.66680 R40 2.03335 -0.00082 0.00000 -0.00034 -0.00034 2.03302 R41 2.65133 0.14112 0.00000 0.04850 0.04818 2.69951 R42 2.03324 0.00095 0.00000 0.00039 0.00039 2.03362 A1 1.86710 -0.00104 0.00000 0.00030 0.00027 1.86737 A2 1.89918 -0.00047 0.00000 -0.00119 -0.00114 1.89805 A3 1.92194 0.00382 0.00000 -0.00108 -0.00103 1.92091 A4 1.89130 0.00507 0.00000 0.00190 0.00197 1.89327 A5 1.91282 0.00113 0.00000 0.00196 0.00204 1.91485 A6 1.96849 -0.00815 0.00000 -0.00175 -0.00199 1.96651 A7 1.90266 -0.00013 0.00000 0.00058 0.00062 1.90328 A8 1.88035 -0.00018 0.00000 -0.00101 -0.00091 1.87945 A9 1.98815 0.00058 0.00000 0.00114 0.00089 1.98905 A10 1.87048 0.00009 0.00000 -0.00019 -0.00022 1.87025 A11 1.91379 0.00105 0.00000 -0.00051 -0.00044 1.91335 A12 1.90461 -0.00146 0.00000 -0.00009 -0.00001 1.90459 A13 1.91096 -0.00325 0.00000 -0.00029 -0.00025 1.91072 A14 1.91028 -0.00335 0.00000 -0.00010 -0.00005 1.91023 A15 1.95353 0.01122 0.00000 0.00113 0.00098 1.95451 A16 1.87089 0.00172 0.00000 -0.00021 -0.00023 1.87066 A17 1.91201 -0.00330 0.00000 0.00062 0.00063 1.91263 A18 1.90431 -0.00345 0.00000 -0.00122 -0.00114 1.90317 A19 1.89575 0.00267 0.00000 0.00155 0.00147 1.89722 A20 1.91029 -0.00110 0.00000 0.00052 0.00053 1.91083 A21 1.97079 0.00364 0.00000 0.00366 0.00362 1.97441 A22 1.86551 0.00054 0.00000 -0.00066 -0.00067 1.86484 A23 1.90950 -0.00560 0.00000 -0.00574 -0.00563 1.90386 A24 1.90902 -0.00031 0.00000 0.00043 0.00042 1.90944 A25 1.90892 -0.00066 0.00000 0.00042 0.00042 1.90933 A26 1.92339 0.00140 0.00000 0.00110 0.00108 1.92446 A27 1.94731 -0.00117 0.00000 -0.00326 -0.00322 1.94409 A28 1.86691 -0.00017 0.00000 0.00058 0.00059 1.86749 A29 1.90845 0.00126 0.00000 0.00121 0.00118 1.90963 A30 1.90707 -0.00061 0.00000 0.00012 0.00013 1.90720 A31 1.90850 -0.00052 0.00000 0.00053 0.00056 1.90906 A32 1.90710 -0.00109 0.00000 -0.00059 -0.00062 1.90648 A33 1.94725 0.00274 0.00000 0.00035 0.00035 1.94760 A34 1.86692 0.00042 0.00000 -0.00009 -0.00009 1.86683 A35 1.90893 -0.00181 0.00000 -0.00040 -0.00040 1.90853 A36 1.92335 0.00015 0.00000 0.00018 0.00018 1.92353 A37 1.90946 -0.00014 0.00000 0.00086 0.00087 1.91033 A38 1.90900 -0.00206 0.00000 -0.00153 -0.00144 1.90756 A39 1.97075 0.00375 0.00000 0.00158 0.00142 1.97217 A40 1.86553 0.00058 0.00000 -0.00023 -0.00025 1.86528 A41 1.89577 -0.00137 0.00000 -0.00039 -0.00038 1.89539 A42 1.91034 -0.00092 0.00000 -0.00037 -0.00029 1.91006 A43 1.90432 -0.00008 0.00000 -0.00074 -0.00070 1.90362 A44 1.91201 -0.00096 0.00000 0.00082 0.00073 1.91273 A45 1.95357 0.00184 0.00000 0.00004 0.00012 1.95368 A46 1.87087 0.00028 0.00000 -0.00002 -0.00001 1.87086 A47 1.91025 -0.00153 0.00000 -0.00166 -0.00165 1.90860 A48 1.91097 0.00038 0.00000 0.00155 0.00149 1.91245 A49 1.91379 -0.00089 0.00000 -0.00127 -0.00106 1.91274 A50 1.90461 -0.00062 0.00000 -0.00025 -0.00014 1.90447 A51 1.98812 0.00268 0.00000 0.00357 0.00303 1.99115 A52 1.87053 0.00040 0.00000 -0.00058 -0.00066 1.86987 A53 1.90264 -0.00121 0.00000 -0.00107 -0.00097 1.90166 A54 1.88036 -0.00047 0.00000 -0.00062 -0.00039 1.87997 A55 1.89129 0.00215 0.00000 -0.00148 -0.00126 1.89003 A56 1.89921 0.00223 0.00000 0.00156 0.00161 1.90082 A57 1.96838 -0.00755 0.00000 0.00006 -0.00041 1.96797 A58 1.86712 -0.00098 0.00000 -0.00003 -0.00009 1.86703 A59 1.91287 0.00231 0.00000 -0.00050 -0.00041 1.91246 A60 1.92197 0.00215 0.00000 0.00037 0.00056 1.92253 A61 2.10081 -0.00711 0.00000 0.00231 0.00243 2.10324 A62 2.10171 -0.00703 0.00000 0.00303 0.00332 2.10503 A63 2.07909 0.01396 0.00000 -0.00574 -0.00619 2.07291 A64 2.10121 -0.01882 0.00000 -0.02121 -0.02134 2.07987 A65 2.08997 0.00863 0.00000 0.01052 0.01052 2.10049 A66 2.09081 0.01030 0.00000 0.01135 0.01139 2.10219 A67 1.94612 0.00246 0.00000 -0.00465 -0.00601 1.94012 A68 2.09358 0.00691 0.00000 0.02279 0.02312 2.11670 A69 2.10140 -0.01140 0.00000 0.00447 0.00446 2.10586 A70 2.10087 0.00704 0.00000 -0.00020 -0.00047 2.10039 A71 2.08805 -0.00442 0.00000 -0.00066 -0.00055 2.08750 A72 2.09358 -0.00258 0.00000 0.00063 0.00078 2.09436 A73 1.70352 -0.00588 0.00000 -0.02430 -0.02580 1.67772 A74 1.95152 -0.00354 0.00000 -0.00886 -0.00879 1.94273 A75 2.08997 -0.00507 0.00000 -0.00926 -0.00917 2.08079 A76 2.10173 -0.01012 0.00000 -0.00331 -0.00307 2.09866 A77 1.86781 0.02628 0.00000 0.02258 0.02292 1.89073 A78 2.07909 -0.01703 0.00000 -0.02379 -0.02422 2.05487 D1 2.96874 0.00116 0.00000 -0.00819 -0.00814 2.96060 D2 0.94451 0.00122 0.00000 -0.00772 -0.00771 0.93680 D3 -1.17093 0.00283 0.00000 -0.00762 -0.00762 -1.17855 D4 0.94443 -0.00009 0.00000 -0.00893 -0.00892 0.93551 D5 -1.07980 -0.00003 0.00000 -0.00847 -0.00849 -1.08829 D6 3.08794 0.00158 0.00000 -0.00836 -0.00840 3.07954 D7 -1.17644 0.00023 0.00000 -0.01160 -0.01158 -1.18802 D8 3.08252 0.00029 0.00000 -0.01113 -0.01115 3.07137 D9 0.96708 0.00190 0.00000 -0.01103 -0.01106 0.95601 D10 0.17918 0.00434 0.00000 0.01209 0.01209 0.19127 D11 2.62872 -0.00206 0.00000 -0.00223 -0.00228 2.62644 D12 2.22853 0.00601 0.00000 0.01299 0.01304 2.24156 D13 -1.60512 -0.00040 0.00000 -0.00133 -0.00133 -1.60645 D14 -1.94603 0.00782 0.00000 0.01561 0.01565 -1.93037 D15 0.50352 0.00141 0.00000 0.00129 0.00128 0.50480 D16 0.42418 0.00022 0.00000 -0.01123 -0.01120 0.41299 D17 2.47021 -0.00152 0.00000 -0.01170 -0.01165 2.45857 D18 -1.69949 -0.00081 0.00000 -0.01257 -0.01248 -1.71197 D19 2.56160 0.00124 0.00000 -0.01005 -0.01009 2.55151 D20 -1.67556 -0.00050 0.00000 -0.01053 -0.01054 -1.68610 D21 0.43792 0.00022 0.00000 -0.01139 -0.01137 0.42656 D22 -1.67771 0.00111 0.00000 -0.01062 -0.01062 -1.68833 D23 0.36832 -0.00063 0.00000 -0.01110 -0.01107 0.35725 D24 2.48180 0.00009 0.00000 -0.01196 -0.01190 2.46990 D25 0.88432 0.00163 0.00000 -0.00453 -0.00459 0.87974 D26 -1.14658 0.00008 0.00000 -0.00490 -0.00491 -1.15149 D27 3.00559 -0.00121 0.00000 -0.00832 -0.00832 2.99727 D28 -1.23875 0.00057 0.00000 -0.00535 -0.00536 -1.24412 D29 3.01353 -0.00098 0.00000 -0.00571 -0.00569 3.00784 D30 0.88251 -0.00227 0.00000 -0.00914 -0.00910 0.87342 D31 3.00125 0.00236 0.00000 -0.00475 -0.00479 2.99646 D32 0.97035 0.00081 0.00000 -0.00512 -0.00511 0.96523 D33 -1.16067 -0.00048 0.00000 -0.00855 -0.00852 -1.16919 D34 1.55164 0.00033 0.00000 0.01002 0.01003 1.56167 D35 -0.49600 0.00011 0.00000 0.00843 0.00844 -0.48756 D36 -2.61784 0.00071 0.00000 0.00971 0.00971 -2.60814 D37 -2.61807 0.00221 0.00000 0.01038 0.01033 -2.60774 D38 1.61748 0.00199 0.00000 0.00879 0.00874 1.62622 D39 -0.50436 0.00258 0.00000 0.01007 0.01001 -0.49435 D40 -0.58009 -0.00051 0.00000 0.00655 0.00656 -0.57353 D41 -2.62773 -0.00074 0.00000 0.00495 0.00497 -2.62276 D42 1.53361 -0.00014 0.00000 0.00624 0.00624 1.53985 D43 -2.74565 0.00107 0.00000 0.00725 0.00726 -2.73839 D44 -0.70764 0.00066 0.00000 0.00711 0.00712 -0.70052 D45 1.42356 0.00192 0.00000 0.00717 0.00715 1.43070 D46 -0.63167 0.00034 0.00000 0.00648 0.00649 -0.62518 D47 1.40634 -0.00008 0.00000 0.00634 0.00635 1.41269 D48 -2.74565 0.00118 0.00000 0.00640 0.00638 -2.73927 D49 1.40628 0.00050 0.00000 0.00794 0.00794 1.41421 D50 -2.83890 0.00009 0.00000 0.00780 0.00780 -2.83111 D51 -0.70771 0.00135 0.00000 0.00786 0.00783 -0.69988 D52 -0.50643 0.00036 0.00000 0.00844 0.00846 -0.49797 D53 1.53154 -0.00020 0.00000 0.00778 0.00783 1.53937 D54 -2.61989 -0.00030 0.00000 0.00729 0.00738 -2.61251 D55 -2.62016 0.00045 0.00000 0.00782 0.00780 -2.61237 D56 -0.58220 -0.00011 0.00000 0.00716 0.00716 -0.57503 D57 1.54956 -0.00021 0.00000 0.00666 0.00672 1.55628 D58 1.61538 0.00093 0.00000 0.00806 0.00804 1.62341 D59 -2.62984 0.00037 0.00000 0.00740 0.00740 -2.62244 D60 -0.49809 0.00027 0.00000 0.00690 0.00696 -0.49113 D61 -1.16030 0.00127 0.00000 0.01383 0.01380 -1.14651 D62 0.88286 0.00101 0.00000 0.01385 0.01380 0.89666 D63 3.00596 0.00205 0.00000 0.01640 0.01627 3.02223 D64 3.00166 -0.00005 0.00000 0.01199 0.01203 3.01369 D65 -1.23835 -0.00031 0.00000 0.01200 0.01203 -1.22632 D66 0.88475 0.00073 0.00000 0.01456 0.01450 0.89925 D67 0.97070 0.00053 0.00000 0.01269 0.01270 0.98340 D68 3.01387 0.00027 0.00000 0.01270 0.01271 3.02657 D69 -1.14622 0.00131 0.00000 0.01526 0.01518 -1.13104 D70 0.43884 0.00025 0.00000 -0.00096 -0.00089 0.43795 D71 2.48278 -0.00014 0.00000 -0.00253 -0.00238 2.48041 D72 -1.69853 0.00060 0.00000 -0.00113 -0.00096 -1.69949 D73 -1.67465 0.00019 0.00000 0.00108 0.00103 -1.67361 D74 0.36929 -0.00019 0.00000 -0.00049 -0.00045 0.36884 D75 2.47117 0.00054 0.00000 0.00091 0.00096 2.47213 D76 2.56254 0.00052 0.00000 0.00117 0.00114 2.56368 D77 -1.67670 0.00013 0.00000 -0.00039 -0.00034 -1.67705 D78 0.42517 0.00086 0.00000 0.00101 0.00107 0.42624 D79 3.08833 -0.00091 0.00000 -0.00606 -0.00605 3.08227 D80 -1.17052 0.00029 0.00000 -0.00606 -0.00598 -1.17650 D81 0.96747 -0.00044 0.00000 -0.00443 -0.00439 0.96308 D82 0.94484 -0.00072 0.00000 -0.00609 -0.00606 0.93879 D83 2.96918 0.00048 0.00000 -0.00610 -0.00599 2.96320 D84 -1.17601 -0.00025 0.00000 -0.00447 -0.00440 -1.18041 D85 -1.07943 -0.00031 0.00000 -0.00452 -0.00456 -1.08399 D86 0.94491 0.00089 0.00000 -0.00452 -0.00449 0.94042 D87 3.08290 0.00016 0.00000 -0.00289 -0.00290 3.08000 D88 1.13651 -0.00148 0.00000 -0.01642 -0.01639 1.12011 D89 -1.94437 0.00156 0.00000 -0.00841 -0.00815 -1.95252 D90 -0.97208 -0.00082 0.00000 -0.01423 -0.01423 -0.98631 D91 2.23023 0.00222 0.00000 -0.00621 -0.00598 2.22425 D92 -3.02150 -0.00228 0.00000 -0.01411 -0.01420 -3.03571 D93 0.18080 0.00076 0.00000 -0.00609 -0.00596 0.17484 D94 -3.00869 -0.00599 0.00000 -0.00245 -0.00278 -3.01147 D95 0.08031 -0.00331 0.00000 0.01226 0.01190 0.09221 D96 0.07297 -0.00970 0.00000 -0.01006 -0.01056 0.06242 D97 -3.12121 -0.00703 0.00000 0.00465 0.00412 -3.11709 D98 2.51491 -0.02413 0.00000 -0.06266 -0.06293 2.45197 D99 -0.08109 -0.01676 0.00000 -0.10261 -0.10294 -0.18403 D100 -0.56672 -0.02041 0.00000 -0.05502 -0.05512 -0.62184 D101 3.12047 -0.01304 0.00000 -0.09497 -0.09513 3.02534 D102 -0.01176 -0.00320 0.00000 0.02672 0.02617 0.01441 D103 3.08998 -0.00179 0.00000 0.02005 0.01967 3.10964 D104 -3.10073 -0.00583 0.00000 0.01203 0.01150 -3.08923 D105 0.00100 -0.00441 0.00000 0.00536 0.00500 0.00600 D106 0.99035 0.01136 0.00000 0.07891 0.07876 1.06912 D107 -3.08774 0.00029 0.00000 0.04952 0.04962 -3.03812 D108 -2.69961 0.01046 0.00000 0.12554 0.12513 -2.57448 D109 -0.49452 -0.00061 0.00000 0.09615 0.09598 -0.39854 D110 3.02055 0.00246 0.00000 0.00398 0.00398 3.02453 D111 0.65223 -0.00711 0.00000 0.00116 0.00074 0.65297 D112 -0.08106 0.00108 0.00000 0.01070 0.01054 -0.07052 D113 -2.44938 -0.00849 0.00000 0.00788 0.00730 -2.44208 D114 2.80552 -0.01004 0.00000 -0.04848 -0.04846 2.75706 D115 -1.01750 -0.01343 0.00000 -0.05331 -0.05316 -1.07066 D116 0.70177 0.00125 0.00000 -0.01478 -0.01483 0.68694 D117 -3.12125 -0.00214 0.00000 -0.01962 -0.01953 -3.14079 Item Value Threshold Converged? Maximum Force 0.141119 0.000450 NO RMS Force 0.014543 0.000300 NO Maximum Displacement 0.240877 0.001800 NO RMS Displacement 0.031647 0.001200 NO Predicted change in Energy=-2.843221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 10:30:14 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 -0.407226 1.566650 1.765629 2 1 0 -0.511862 0.494829 1.443726 3 1 0 -1.370533 1.853868 2.270152 4 6 0 -0.233552 2.435503 0.526220 5 1 0 -0.318950 3.514977 0.820750 6 1 0 -1.086923 2.213252 -0.168327 7 6 0 1.077400 2.208881 -0.207500 8 1 0 1.466714 1.183298 0.029967 9 1 0 0.897525 2.246998 -1.313946 10 6 0 2.120478 3.246299 0.160240 11 1 0 2.185710 3.310410 1.280344 12 1 0 1.790267 4.254462 -0.204445 13 6 0 3.494503 2.933500 -0.399232 14 1 0 3.595729 3.393353 -1.417069 15 1 0 3.619534 1.825830 -0.525847 16 6 0 4.594711 3.462250 0.505533 17 1 0 5.532815 3.603210 -0.092611 18 1 0 4.299728 4.472336 0.894577 19 6 0 4.871338 2.516852 1.658854 20 1 0 3.935027 1.945664 1.907819 21 1 0 5.639015 1.762103 1.343519 22 6 0 5.348998 3.230600 2.908350 23 1 0 6.351088 3.692123 2.706297 24 1 0 4.642803 4.066701 3.157399 25 6 0 5.459027 2.287307 4.093680 26 1 0 5.614001 1.238242 3.726606 27 1 0 6.362819 2.562490 4.699855 28 6 0 4.252325 2.313252 5.022829 29 1 0 4.407575 1.540018 5.824715 30 1 0 4.208388 3.312808 5.534968 31 6 0 2.984458 2.047060 4.318670 32 6 0 2.754868 0.803866 3.710952 33 6 0 2.008441 3.071885 4.171528 34 6 0 1.610118 0.631762 2.915409 35 1 0 3.464908 0.004083 3.824516 36 6 0 1.261807 3.013911 2.579788 37 1 0 2.090631 4.002029 4.705142 38 6 0 0.712440 1.702386 2.716764 39 1 0 1.442359 -0.309433 2.422040 40 1 0 0.598894 3.847965 2.428149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123997 0.000000 3 H 1.124721 1.807563 0.000000 4 C 1.523550 2.164599 2.161556 0.000000 5 H 2.167157 3.089758 2.442514 1.122187 0.000000 6 H 2.149481 2.425364 2.481083 1.122512 1.806251 7 C 2.551434 2.861866 3.501024 1.519308 2.170939 8 H 2.582854 2.527344 3.676692 2.169144 3.041490 9 H 3.413068 3.558262 4.259624 2.168198 2.764871 10 C 3.433335 4.018351 4.310192 2.516504 2.541510 11 H 3.162202 3.902703 3.968388 2.680857 2.554681 12 H 3.991804 4.706496 4.677301 2.817503 2.458996 13 C 4.666733 5.039303 5.653300 3.873352 4.045850 14 H 5.430476 5.784280 6.374118 4.399687 4.510803 15 H 4.640349 4.766468 5.720067 4.040398 4.492015 16 C 5.495500 5.980208 6.425334 4.936270 4.924044 17 H 6.548643 6.968536 7.503271 5.915867 5.923274 18 H 5.599747 6.266860 6.395346 4.983473 4.717434 19 C 5.364469 5.754451 6.306679 5.229663 5.351427 20 H 4.361082 4.700546 5.318711 4.418802 4.662701 21 H 6.064109 6.280869 7.071128 5.967285 6.232432 22 C 6.099890 6.631685 6.888744 6.121404 6.046865 23 H 7.146839 7.675732 7.949392 7.049064 6.933691 24 H 5.804316 6.501194 6.468698 5.776050 5.512107 25 C 6.352330 6.773976 7.082092 6.719687 6.753093 26 H 6.341014 6.579544 7.161283 6.772723 6.987663 27 H 7.445461 7.882820 8.136974 7.806886 7.784647 28 C 5.733950 6.230098 6.277325 6.352758 6.324411 29 H 6.297555 6.669808 6.791167 7.100422 7.161017 30 H 6.209741 6.852739 6.626605 6.751892 6.539229 31 C 4.272275 4.785288 4.816607 4.988903 5.030182 32 C 3.790113 3.988401 4.494146 4.662125 5.015152 33 C 3.726866 4.520403 4.064020 4.326636 4.103753 34 C 2.503135 2.586001 3.285450 3.515796 4.052385 35 H 4.655540 4.660868 5.405483 5.519888 5.972150 36 C 2.354377 3.283643 2.893232 2.605340 2.417452 37 H 4.561919 5.450712 4.745886 5.031821 4.596934 38 C 1.475376 2.139564 2.135694 2.496166 2.818531 39 H 2.715056 2.328716 3.551803 3.733294 4.504714 40 H 2.579847 3.666932 2.807139 2.511045 1.880705 6 7 8 9 10 6 H 0.000000 7 C 2.164682 0.000000 8 H 2.760650 1.122398 0.000000 9 H 2.291641 1.121620 1.805973 0.000000 10 C 3.385641 1.516404 2.168029 2.160427 0.000000 11 H 3.743332 2.157637 2.570020 3.085548 1.123832 12 H 3.527898 2.166238 3.097044 2.461279 1.121796 13 C 4.643441 2.530656 2.712811 2.837655 1.516178 14 H 4.987908 3.034471 3.392781 2.933440 2.164692 15 H 4.735890 2.590467 2.314392 2.864929 2.176147 16 C 5.856198 3.801424 3.899250 4.296107 2.507527 17 H 6.764514 4.669912 4.733305 4.981655 3.440256 18 H 5.937107 4.089156 4.426204 4.626521 2.606060 19 C 6.239523 4.239350 4.002887 4.970066 3.216390 20 H 5.440769 3.565093 3.193759 4.438130 2.835185 21 H 6.908507 4.838761 4.412316 5.457012 3.997886 22 C 7.205693 5.385070 5.248681 6.213765 4.239775 23 H 8.110150 6.204998 6.108523 6.927633 4.957744 24 H 6.879353 5.242723 5.308708 6.109940 4.002268 25 C 7.811508 6.140436 5.802686 7.074698 5.247622 26 H 7.811756 6.082769 5.555911 6.976382 5.381075 27 H 8.906168 7.220999 6.905206 8.132330 6.250853 28 C 7.447528 6.119427 5.827958 7.170342 5.390744 29 H 8.158389 6.922793 6.508073 7.986286 6.342593 30 H 7.859829 6.633074 6.508196 7.681497 5.766411 31 C 6.061098 4.914191 4.630616 6.010128 4.413296 32 C 5.638664 4.488010 3.918285 5.548149 4.356086 33 C 5.399340 4.559330 4.583967 5.657296 4.016641 34 C 4.391420 3.538878 2.941179 4.583037 3.832392 35 H 6.445339 5.178657 4.447688 6.166516 5.074089 36 C 3.702664 2.907069 3.145586 3.985226 2.577894 37 H 6.086647 5.326919 5.494704 6.382246 4.607402 38 C 3.438378 2.990159 2.838531 4.071546 3.301826 39 H 4.412620 3.659178 2.819726 4.559581 4.268351 40 H 3.500851 3.140415 3.688473 4.081122 2.796540 11 12 13 14 15 11 H 0.000000 12 H 1.803387 0.000000 13 C 2.162400 2.165018 0.000000 14 H 3.044843 2.339158 1.121474 0.000000 15 H 2.742655 3.057412 1.121872 1.803322 0.000000 16 C 2.535089 2.999429 1.519419 2.167743 2.166237 17 H 3.629580 3.800435 2.167313 2.355957 2.647153 18 H 2.442941 2.748220 2.165721 2.646417 3.079653 19 C 2.825881 3.998021 2.510974 3.443361 2.611023 20 H 2.305725 3.793706 2.548012 3.642225 2.456955 21 H 3.785045 4.839515 3.001381 3.802215 2.752616 22 C 3.558534 4.837597 3.803619 4.670084 4.093670 23 H 4.419210 5.439644 4.287178 4.968240 4.625061 24 H 3.183178 4.412960 3.905428 4.740835 4.431127 25 C 4.435787 5.983593 4.946027 5.921451 4.993669 26 H 4.693747 6.258729 4.938493 5.930878 4.733552 27 H 5.449833 6.915429 5.862216 6.764900 5.947793 28 C 4.389923 6.095443 5.509787 6.562776 5.605873 29 H 5.359318 7.111208 6.443059 7.519134 6.405649 30 H 4.710951 6.298800 5.989009 6.979445 6.268280 31 C 3.386072 5.172745 4.827476 5.923248 4.890973 32 C 3.537593 5.307297 4.687858 5.805953 4.443256 33 C 2.906418 4.538196 4.808261 5.818526 5.119922 34 C 3.190596 4.784339 4.453735 5.508122 4.160024 35 H 4.363595 6.091196 5.140273 6.243275 4.718934 36 C 1.621748 3.093573 3.723702 4.643925 4.076197 37 H 3.495228 4.925240 5.400671 6.333820 5.868274 38 C 2.611431 4.025949 4.354877 5.316136 4.356715 39 H 3.867726 5.277177 4.763138 5.752077 4.241401 40 H 2.030864 2.918075 4.149082 4.896263 4.683950 16 17 18 19 20 16 C 0.000000 17 H 1.121465 0.000000 18 H 1.121893 1.802893 0.000000 19 C 1.516723 2.164568 2.175954 0.000000 20 H 2.168322 3.049935 2.746587 1.124686 0.000000 21 H 2.164091 2.337396 3.056240 1.121789 1.804357 22 C 2.529059 3.029586 2.588079 1.516191 2.156719 23 H 2.825077 2.917424 2.845898 2.160569 3.086266 24 H 2.720307 3.401398 2.324350 2.167925 2.561484 25 C 3.873285 4.388859 4.043834 2.515244 2.686501 26 H 4.044808 4.492893 4.495227 2.542045 2.574371 27 H 4.639839 4.973905 4.731173 3.387372 3.751015 28 C 4.673691 5.428754 4.659008 3.426509 3.152632 29 H 5.658948 6.366920 5.737280 4.303915 3.966097 30 H 5.046463 5.788616 4.783939 4.012145 3.885874 31 C 4.374436 5.326831 4.397307 3.294791 2.593467 32 C 4.552663 5.479088 4.876088 3.409527 2.438804 33 C 4.503410 5.557554 4.236705 3.849386 3.178756 34 C 4.767280 5.767603 5.105661 3.970901 2.854257 35 H 4.924533 5.707350 5.408027 3.603075 2.768479 36 C 3.951177 5.072524 3.767746 3.758178 2.956146 37 H 4.919197 5.918287 4.429639 4.383829 3.931342 38 C 4.801947 5.894212 4.884836 4.367947 3.331463 39 H 5.275975 6.193874 5.776073 4.508685 3.400482 40 H 4.451043 5.545964 4.054363 4.540645 3.875471 21 22 23 24 25 21 H 0.000000 22 C 2.165477 0.000000 23 H 2.467628 1.121612 0.000000 24 H 3.097382 1.122409 1.806111 0.000000 25 C 2.805641 1.518855 2.166591 2.170044 0.000000 26 H 2.440115 2.170084 2.757873 3.044241 1.122184 27 H 3.525550 2.164185 2.291393 2.756860 1.122503 28 C 3.970390 2.552498 3.416491 2.589766 1.523194 29 H 4.652622 3.499934 4.258325 3.681581 2.158813 30 H 4.692507 2.864764 3.568812 2.531779 2.166347 31 C 3.997424 2.996802 4.079237 2.859652 2.496364 32 C 3.852436 3.641802 4.720610 3.810094 3.107982 33 C 4.784792 3.574931 4.624952 2.992989 3.539516 34 C 4.469958 4.553376 5.646799 4.588523 4.352385 35 H 3.738011 3.847021 4.814778 4.282213 3.043365 36 C 4.717557 4.106098 5.135831 3.587916 4.520673 37 H 5.376691 3.800068 4.716239 2.985510 3.828871 38 C 5.114735 4.885674 5.979424 4.607809 4.976758 39 H 4.802748 5.294351 6.339469 5.471210 5.066661 40 H 5.561480 4.814064 5.761023 4.114955 5.369408 26 27 28 29 30 26 H 0.000000 27 H 1.805983 0.000000 28 C 2.165641 2.149562 0.000000 29 H 2.438974 2.476639 1.124729 0.000000 30 H 3.090266 2.429396 1.123979 1.807322 0.000000 31 C 2.814111 3.438647 1.474512 2.133196 2.139977 32 C 2.891983 4.133764 2.498329 2.782329 3.425572 33 C 4.069430 4.415793 2.516993 3.291730 2.599381 34 C 4.130005 5.431402 3.774902 4.136998 4.560823 35 H 2.480188 3.963528 2.718132 2.692306 3.798166 36 C 4.838366 5.542454 3.924611 4.753711 4.183870 37 H 4.583687 4.508203 2.761488 3.561344 2.376664 38 C 5.025983 6.049729 4.268710 4.831122 4.770470 39 H 4.636786 6.135740 4.640957 4.877619 5.519226 40 H 5.800684 6.327395 4.736588 5.600832 4.792407 31 32 33 34 35 31 C 0.000000 32 C 1.402699 0.000000 33 C 1.422858 2.431706 0.000000 34 C 2.420955 1.404621 2.773210 0.000000 35 H 2.156102 1.075503 3.413667 2.158867 0.000000 36 C 2.631737 2.897078 1.759107 2.430760 3.932183 37 H 2.184077 3.414363 1.075485 3.846133 4.318300 38 C 2.801244 2.442798 2.381487 1.411212 3.418688 39 H 3.395340 2.150211 3.848956 1.075827 2.481116 40 H 3.536699 3.944660 2.372444 3.406457 4.993926 36 37 38 39 40 36 C 0.000000 37 H 2.486053 0.000000 38 C 1.428518 3.337876 0.000000 39 H 3.331981 4.921536 2.160338 0.000000 40 H 1.076148 2.726483 2.167879 4.242101 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): 0.7346996 0.4794645 0.3356821 Leave Link 202 at Mon Nov 16 10:30:15 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 Mon Nov 16 10:30:15 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= 559.731233187 ECS= 6.423712117 EG= 0.715819859 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.870765164 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 654.3106166723 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 Mon Nov 16 10:30:15 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 Mon Nov 16 10:30:15 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:30:15 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 Mon Nov 16 10:30:16 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= 0.132421138373388 DIIS: error= 3.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.132421138373388 IErMin= 1 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-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=8.25D-04 MaxDP=1.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.127543369025261 Delta-E= -0.004877769348 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.127543369025261 IErMin= 2 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: -0.566D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D+00 0.155D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=1.20D-02 DE=-4.88D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.126213370916730 Delta-E= -0.001329998109 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.126213370916730 IErMin= 3 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: 0.265D+00-0.877D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.873D+00 0.161D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=5.38D-03 DE=-1.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.126088523712724 Delta-E= -0.000124847204 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.126088523712724 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.167D+00 0.572D+00-0.122D+01 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.167D+00 0.571D+00-0.122D+01 0.181D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.40D-03 DE=-1.25D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.126067264535777 Delta-E= -0.000021259177 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.126067264535777 IErMin= 5 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-01-0.127D+00 0.315D+00-0.875D+00 0.165D+01 Coeff: 0.358D-01-0.127D+00 0.315D+00-0.875D+00 0.165D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=1.18D-03 DE=-2.13D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.126061815183903 Delta-E= -0.000005449352 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.126061815183903 IErMin= 6 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-02-0.218D-01 0.475D-01-0.702D-02-0.582D+00 0.156D+01 Coeff: 0.638D-02-0.218D-01 0.475D-01-0.702D-02-0.582D+00 0.156D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=5.70D-04 DE=-5.45D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.126060599674247 Delta-E= -0.000001215510 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.126060599674247 IErMin= 7 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 7.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.206D-02-0.664D-02 0.333D-01-0.366D-01-0.353D+00 Coeff-Com: 0.136D+01 Coeff: -0.504D-03 0.206D-02-0.664D-02 0.333D-01-0.366D-01-0.353D+00 Coeff: 0.136D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.86D-04 DE=-1.22D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.126060459221549 Delta-E= -0.000000140453 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.126060459221549 IErMin= 8 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.647D-03-0.105D-02-0.199D-02 0.209D-01-0.100D-01 Coeff-Com: -0.302D+00 0.129D+01 Coeff: -0.226D-03 0.647D-03-0.105D-02-0.199D-02 0.209D-01-0.100D-01 Coeff: -0.302D+00 0.129D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.09D-05 DE=-1.40D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.126060448232920 Delta-E= -0.000000010989 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.126060448232920 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.489D-03-0.113D-02 0.259D-02-0.499D-02 0.438D-02 Coeff-Com: 0.520D-01-0.448D+00 0.139D+01 Coeff: -0.135D-03 0.489D-03-0.113D-02 0.259D-02-0.499D-02 0.438D-02 Coeff: 0.520D-01-0.448D+00 0.139D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.09D-05 DE=-1.10D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.126060446982251 Delta-E= -0.000000001251 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.126060446982251 IErMin=10 ErrMin= 6.22D-07 ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-04 0.654D-04-0.778D-04-0.355D-03 0.169D-02-0.213D-02 Coeff-Com: -0.173D-01 0.154D+00-0.754D+00 0.162D+01 Coeff: -0.220D-04 0.654D-04-0.778D-04-0.355D-03 0.169D-02-0.213D-02 Coeff: -0.173D-01 0.154D+00-0.754D+00 0.162D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=6.47D-06 DE=-1.25D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.126060446779661 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.126060446779661 IErMin=11 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.337D-04-0.616D-04 0.171D-03-0.620D-03 0.913D-03 Coeff-Com: 0.382D-02-0.374D-01 0.210D+00-0.691D+00 0.151D+01 Coeff: -0.104D-04 0.337D-04-0.616D-04 0.171D-03-0.620D-03 0.913D-03 Coeff: 0.382D-02-0.374D-01 0.210D+00-0.691D+00 0.151D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.33D-06 DE=-2.03D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.126060446758402 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.126060446758402 IErMin=12 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-08 0.176D-05-0.119D-04 0.305D-04 0.298D-04-0.136D-03 Coeff-Com: -0.270D-03 0.620D-02-0.387D-01 0.167D+00-0.619D+00 0.148D+01 Coeff: -0.226D-08 0.176D-05-0.119D-04 0.305D-04 0.298D-04-0.136D-03 Coeff: -0.270D-03 0.620D-02-0.387D-01 0.167D+00-0.619D+00 0.148D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=6.52D-07 DE=-2.13D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.126060446755446 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.126060446755446 IErMin=13 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-06 0.411D-06 0.184D-05-0.698D-05-0.162D-04 0.600D-04 Coeff-Com: -0.707D-04-0.713D-03 0.624D-02-0.308D-01 0.139D+00-0.622D+00 Coeff-Com: 0.151D+01 Coeff: -0.294D-06 0.411D-06 0.184D-05-0.698D-05-0.162D-04 0.600D-04 Coeff: -0.707D-04-0.713D-03 0.624D-02-0.308D-01 0.139D+00-0.622D+00 Coeff: 0.151D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.01D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.126060446757720 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.69D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.126060446755446 IErMin=14 ErrMin= 5.69D-09 ErrMax= 5.69D-09 EMaxC= 1.00D-01 BMatC= 2.17D-15 BMatP= 2.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-07-0.443D-08-0.836D-06 0.307D-05 0.409D-05-0.249D-04 Coeff-Com: 0.540D-04-0.457D-04-0.724D-03 0.549D-02-0.245D-01 0.153D+00 Coeff-Com: -0.608D+00 0.147D+01 Coeff: 0.703D-07-0.443D-08-0.836D-06 0.307D-05 0.409D-05-0.249D-04 Coeff: 0.540D-04-0.457D-04-0.724D-03 0.549D-02-0.245D-01 0.153D+00 Coeff: -0.608D+00 0.147D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=5.94D-08 DE= 2.27D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.27D-09 MaxDP=5.94D-08 DE= 2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.126060446758 A.U. after 15 cycles Convg = 0.3274D-08 -V/T = 1.0009 KE=-1.435720847863D+02 PE=-1.105822033116D+03 EE= 5.952095616762D+02 Leave Link 502 at Mon Nov 16 10:30:16 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 Mon Nov 16 10:30:16 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 Mon Nov 16 10:30:16 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 198.5686139767 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 Mon Nov 16 10:30:16 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 2.091D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 10:30:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:30:17 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= -230.921358301461 Leave Link 401 at Mon Nov 16 10:30:18 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 Mon Nov 16 10:30:22 2009, MaxMem= 104857600 cpu: 1.3 (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 -0.000662 CU -0.001231 UV -0.000744 TOTAL -230.511672 ITN= 1 MaxIt= 64 E= -230.5090354293 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5125455548 DE=-3.51D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5134978443 DE=-9.52D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5138415044 DE=-3.44D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5139951913 DE=-1.54D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5140752833 DE=-8.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5141209502 DE=-4.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5141472540 DE=-2.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5141630932 DE=-1.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5141726225 DE=-9.53D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5141784727 DE=-5.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5141820562 DE=-3.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5141842686 DE=-2.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5141856308 DE=-1.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5141864708 DE=-8.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5141869868 DE=-5.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5141873030 DE=-3.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5141874955 DE=-1.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5141876119 DE=-1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5141876816 DE=-6.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5141877228 DE=-4.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5141877467 DE=-2.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5141877601 DE=-1.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5141877674 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 -230.6279192490 ( 1) 0.8717894 ( 14)-0.2137905 ( 11)-0.1754083 ( 20)-0.1387619 ( 5) 0.1263357 ( 17)-0.1198810 ( 47) 0.1167221 ( 7) 0.1087261 ( 22)-0.1031408 ( 52) 0.0951962 ( 13)-0.0940042 ( 2) 0.0859052 ( 101)-0.0678837 ( 31)-0.0654421 ( 64) 0.0632801 ( 67) 0.0613411 ( 6) 0.0586803 ( 58)-0.0451209 ( 80)-0.0409783 ( 28)-0.0398986 ( 125) 0.0394990 ( 36)-0.0382433 ( 41)-0.0368925 ( 29)-0.0366433 ( 69)-0.0360800 ( 59)-0.0354560 ( 3)-0.0351280 ( 73) 0.0333563 ( 123) 0.0308545 ( 21) 0.0290545 ( 60)-0.0265067 ( 78)-0.0259733 ( 38)-0.0247999 ( 40)-0.0232315 ( 158) 0.0228834 ( 26) 0.0226096 ( 19)-0.0224593 ( 162) 0.0222797 ( 86) 0.0222132 ( 88) 0.0214976 ( 32) 0.0211867 ( 25) 0.0191862 ( 57)-0.0191168 ( 65)-0.0178386 ( 55)-0.0174279 ( 142) 0.0173991 ( 166) 0.0173146 ( 132)-0.0160794 ( 48)-0.0154530 ( 30)-0.0154276 ( ( 2) EIGENVALUE -230.5141877712 ( 9) 0.6850063 ( 2)-0.3399070 ( 22)-0.2573244 ( 5)-0.2082138 ( 4)-0.2023161 ( 13)-0.1966188 ( 7)-0.1341987 ( 21)-0.1251280 ( 31)-0.1249272 ( 38) 0.1121829 ( 6) 0.1031661 ( 19) 0.1004407 ( 64)-0.0971474 ( 45)-0.0928846 ( 8) 0.0924599 ( 33)-0.0873999 ( 36)-0.0761816 ( 24) 0.0734989 ( 23)-0.0712803 ( 25)-0.0632032 ( 96) 0.0601202 ( 44) 0.0593610 ( 68)-0.0591871 ( 95)-0.0589185 ( 81) 0.0584368 ( 20) 0.0557904 ( 17)-0.0541568 ( 1) 0.0535639 ( 53) 0.0531898 ( 15) 0.0502166 ( 79) 0.0487895 ( 49) 0.0478516 ( 56) 0.0437283 ( 152)-0.0435005 ( 131) 0.0428797 ( 18) 0.0428600 ( 3)-0.0411625 ( 90) 0.0400034 ( 11) 0.0381510 ( 77)-0.0377595 ( 26)-0.0374160 ( 52) 0.0358964 ( 109) 0.0353312 ( 10)-0.0350046 ( 66)-0.0324285 ( 71) 0.0319738 ( 142) 0.0313017 ( 14) 0.0310383 ( 70)-0.0308865 ( 30)-0.0308025 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187128D+01 2 0.936665D-02 0.119119D+01 3 -0.142419D-01 -0.521406D-01 0.155533D+01 4 0.276981D-01 0.112472D-01 -0.244834D+00 0.384836D+00 5 -0.307240D-01 -0.877118D-01 -0.269588D+00 -0.606615D-01 0.880128D+00 6 -0.139661D-01 -0.496861D-01 0.215222D-01 -0.352565D-02 -0.205647D-01 6 6 0.117238D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193350D+01 2 -0.936706D-02 0.180398D+01 3 0.142417D-01 0.521401D-01 0.178107D+01 4 -0.276979D-01 -0.112476D-01 0.244834D+00 0.179750D+00 5 0.307240D-01 0.877112D-01 0.269587D+00 0.606614D-01 0.235972D+00 6 0.139661D-01 0.496863D-01 -0.215222D-01 0.352607D-02 0.205646D-01 6 6 0.657360D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190239D+01 2 -0.206597D-06 0.149758D+01 3 -0.923707D-07 -0.243219D-06 0.166820D+01 4 0.803895D-07 -0.232516D-06 0.108320D-06 0.282293D+00 5 0.809577D-08 -0.292554D-06 -0.317688D-06 -0.242152D-07 0.558050D+00 6 0.170204D-08 0.730813D-07 -0.193461D-07 0.207019D-06 -0.406499D-07 6 6 0.914870D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 10:35:53 2009, MaxMem= 104857600 cpu: 330.3 (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 Mon Nov 16 10:35:53 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 Mon Nov 16 10:35:54 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= -0.1137315 Derivative Coupling -0.0026525092 0.0000423183 0.0028038650 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016791813 -0.0009548905 0.0035441200 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0187135548 0.0718539528 0.0135197014 -0.0424130816 -0.0478936260 -0.0452525466 0.0431463971 -0.0310308676 0.0293820379 0.0690169691 -0.0334216882 0.0347422444 -0.0013156548 -0.0009870606 0.0001227794 -0.0277703088 -0.0414544656 -0.0239025959 -0.0012905121 0.0008361740 -0.0028322004 -0.0195473156 0.0818317900 -0.0045581753 0.0036433761 0.0025132609 -0.0051193108 -0.0004246240 -0.0013348976 -0.0024499190 Unscaled Gradient Difference 0.0020375478 -0.0022287911 -0.0047831375 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0045083823 -0.0039138810 0.0110650812 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0303888207 0.0560584031 0.0011694961 -0.0320232664 -0.0092268031 -0.0308876448 0.0550982509 -0.0288822384 0.0004267632 0.0216095806 -0.0071655951 0.0249295614 0.0001167280 -0.0007958618 -0.0003967221 -0.0544943845 -0.0606574181 0.0506365490 0.0097503110 0.0046104163 -0.0070854633 0.0331181678 0.0519977292 -0.0418569059 -0.0015761108 -0.0002013092 0.0012893689 0.0012603786 0.0004053491 -0.0045069461 Gradient of iOther State 0.0133373645 0.0226297129 0.0019738310 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012991000 0.0042417987 -0.0188550093 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0260193251 -0.0281499548 -0.0034104123 0.0122745393 0.0065690874 0.0240535755 -0.0239947427 -0.0020233491 0.1008652696 -0.0164234032 0.0189852333 -0.0253612092 -0.0000676598 -0.0002656182 0.0016867774 0.0066422376 0.0168096742 -0.1796251375 -0.0057366234 -0.0037483629 0.0060154431 -0.0178666755 -0.0357990815 0.0883944417 0.0056494371 0.0018564935 -0.0068935088 -0.0011328992 -0.0011056334 0.0111559387 Gradient of iVec State. 0.0153749123 0.0204009218 -0.0028093065 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0032092823 0.0003279177 -0.0077899281 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0043694956 0.0279084483 -0.0022409162 -0.0197487271 -0.0026577157 -0.0068340693 0.0311035082 -0.0309055875 0.1012920329 0.0051861774 0.0118196382 -0.0004316477 0.0000490682 -0.0010614800 0.0012900553 -0.0478521468 -0.0438477439 -0.1289885886 0.0040136875 0.0008620534 -0.0010700202 0.0152514923 0.0161986477 0.0465375358 0.0040733264 0.0016551843 -0.0056041399 0.0001274794 -0.0007002843 0.0066489926 The angle between DerCp and UGrDif has cos= 0.692 and it is: 0.806 rad or : 46.19 degrees. The length**2 of DerCp is:0.0329 and GrDif is:0.0263 But the length of DerCp is:0.1813 and GrDif is:0.1621 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1813) and UGrDif(L=0.1621) is 46.19 degs Angle of Force (L=0.1948) and UGrDif(L=0.1621) is 84.01 degs Angle of Force (L=0.1948) and DerCp (L=0.1813) is 63.86 degs Projected Gradient of iVec State. 0.0183339599 0.0193371546 -0.0071541942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0040197922 -0.0007579009 -0.0053620165 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0042123948 -0.0007551704 -0.0119748582 -0.0023360141 0.0294717518 0.0132623215 0.0238138046 -0.0206897515 0.0791586164 -0.0372660443 0.0339041770 -0.0152977169 0.0011030205 -0.0006796615 0.0010131162 -0.0519690807 -0.0404170242 -0.0873848116 0.0095074713 0.0023604928 -0.0021970239 0.0454367186 -0.0219278283 0.0306282140 0.0005747777 -0.0003481218 -0.0011165705 0.0010335734 0.0005018824 0.0064249237 Projected Ivec Gradient: RMS= 0.01518 MAX= 0.08738 Leave Link 1003 at Mon Nov 16 10:37:16 2009, MaxMem= 104857600 cpu: 81.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.128988589 RMS 0.017784659 Leave Link 716 at Mon Nov 16 10:37:16 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 10:37:17 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= 84.689304728 ECS= 2.123405911 EG= 0.212807279 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.025517919 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 118.3099397534 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 Mon Nov 16 10:37:20 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 Mon Nov 16 10:37:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:37:20 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 Mon Nov 16 10:37:21 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= 0.201220567676302 DIIS: error= 3.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.201220567676302 IErMin= 1 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 9.20D-04 BMatP= 9.20D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-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=2.17D-03 MaxDP=1.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.197433002438004 Delta-E= -0.003787565238 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.197433002438004 IErMin= 2 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 9.20D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: -0.594D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.582D+00 0.158D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.76D-03 MaxDP=1.28D-02 DE=-3.79D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.196291235416354 Delta-E= -0.001141767022 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.196291235416354 IErMin= 3 ErrMin= 5.19D-04 ErrMax= 5.19D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: 0.303D+00-0.972D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.301D+00-0.967D+00 0.167D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.12D-04 MaxDP=5.88D-03 DE=-1.14D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.196168393853341 Delta-E= -0.000122841563 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.196168393853341 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.257D+00 0.843D+00-0.162D+01 0.204D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.256D+00 0.842D+00-0.162D+01 0.203D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=2.66D-03 DE=-1.23D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.196146433469323 Delta-E= -0.000021960384 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.196146433469323 IErMin= 5 ErrMin= 5.81D-05 ErrMax= 5.81D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00-0.473D+00 0.947D+00-0.153D+01 0.191D+01 Coeff: 0.142D+00-0.473D+00 0.947D+00-0.153D+01 0.191D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.19D-03 DE=-2.20D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.196142024354671 Delta-E= -0.000004409115 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.196142024354671 IErMin= 6 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.561D-01-0.122D+00 0.295D+00-0.860D+00 0.165D+01 Coeff: -0.165D-01 0.561D-01-0.122D+00 0.295D+00-0.860D+00 0.165D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=4.26D-04 DE=-4.41D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.196141468439720 Delta-E= -0.000000555915 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.196141468439720 IErMin= 7 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-02 0.225D-01-0.404D-01 0.247D-01 0.172D+00-0.673D+00 Coeff-Com: 0.150D+01 Coeff: -0.704D-02 0.225D-01-0.404D-01 0.247D-01 0.172D+00-0.673D+00 Coeff: 0.150D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=7.03D-05 DE=-5.56D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.196141439977737 Delta-E= -0.000000028462 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.196141439977737 IErMin= 8 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-02-0.122D-01 0.225D-01-0.194D-01-0.703D-01 0.329D+00 Coeff-Com: -0.984D+00 0.173D+01 Coeff: 0.378D-02-0.122D-01 0.225D-01-0.194D-01-0.703D-01 0.329D+00 Coeff: -0.984D+00 0.173D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=2.06D-05 DE=-2.85D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.196141437007483 Delta-E= -0.000000002970 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.196141437007483 IErMin= 9 ErrMin= 7.14D-07 ErrMax= 7.14D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.667D-02-0.126D-01 0.134D-01 0.202D-01-0.122D+00 Coeff-Com: 0.401D+00-0.921D+00 0.162D+01 Coeff: -0.206D-02 0.667D-02-0.126D-01 0.134D-01 0.202D-01-0.122D+00 Coeff: 0.401D+00-0.921D+00 0.162D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=6.94D-06 DE=-2.97D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.196141436798300 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.196141436798300 IErMin=10 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-03-0.252D-02 0.473D-02-0.494D-02-0.871D-02 0.498D-01 Coeff-Com: -0.163D+00 0.395D+00-0.871D+00 0.160D+01 Coeff: 0.782D-03-0.252D-02 0.473D-02-0.494D-02-0.871D-02 0.498D-01 Coeff: -0.163D+00 0.395D+00-0.871D+00 0.160D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.65D-06 DE=-2.09D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.196141436784984 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.196141436784984 IErMin=11 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.625D-03-0.117D-02 0.120D-02 0.239D-02-0.131D-01 Coeff-Com: 0.429D-01-0.106D+00 0.259D+00-0.710D+00 0.152D+01 Coeff: -0.195D-03 0.625D-03-0.117D-02 0.120D-02 0.239D-02-0.131D-01 Coeff: 0.429D-01-0.106D+00 0.259D+00-0.710D+00 0.152D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=3.93D-07 DE=-1.33D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.196141436783691 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.196141436783691 IErMin=12 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 7.29D-15 BMatP= 1.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-04-0.973D-04 0.180D-03-0.172D-03-0.493D-03 0.247D-02 Coeff-Com: -0.787D-02 0.200D-01-0.539D-01 0.198D+00-0.653D+00 0.150D+01 Coeff: 0.306D-04-0.973D-04 0.180D-03-0.172D-03-0.493D-03 0.247D-02 Coeff: -0.787D-02 0.200D-01-0.539D-01 0.198D+00-0.653D+00 0.150D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.10D-07 DE=-1.29D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.196141436783933 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.196141436783691 IErMin=13 ErrMin= 3.57D-09 ErrMax= 3.57D-09 EMaxC= 1.00D-01 BMatC= 7.17D-16 BMatP= 7.29D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-05-0.107D-04 0.215D-04-0.357D-04 0.589D-04-0.997D-04 Coeff-Com: 0.354D-04 0.528D-04 0.570D-03-0.195D-01 0.130D+00-0.601D+00 Coeff-Com: 0.149D+01 Coeff: 0.316D-05-0.107D-04 0.215D-04-0.357D-04 0.589D-04-0.997D-04 Coeff: 0.354D-04 0.528D-04 0.570D-03-0.195D-01 0.130D+00-0.601D+00 Coeff: 0.149D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=4.17D-08 DE= 2.42D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.73D-09 MaxDP=4.17D-08 DE= 2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.196141436784 A.U. after 14 cycles Convg = 0.5729D-08 -V/T = 1.0040 KE=-4.929276604044D+01 PE=-1.666403797317D+02 EE= 9.781934745561D+01 Leave Link 502 at Mon Nov 16 10:37:21 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 Mon Nov 16 10:37:21 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.196141436784 ONIOM: gridpoint 2 method: high system: model energy: -230.514187771162 ONIOM: gridpoint 3 method: low system: real energy: 0.126060446758 ONIOM: extrapolated energy = -230.584268761188 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=0.1813) and UGrDif(L=0.1621) is 46.54 degs Angle of Force (L=0.1947) and UGrDif(L=0.1621) is 83.22 degs Angle of Force (L=0.1947) and DerCp (L=0.1813) is 63.09 degs Conical Intersection: SCoef= 1.40364331 EDif= -0.11373148 (' Scaled Projected Gradient of iVec State. ') 0.0153030166 0.0117692944 -0.0099552641 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0074219429 -0.0044645549 0.0071913153 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0490814976 0.0752091433 -0.0075731320 -0.0467076613 0.0165730260 -0.0295496823 0.1000629736 -0.0606860888 0.0798420372 -0.0071945669 0.0238990003 0.0192503572 0.0012600609 -0.0017821986 0.0004654871 -0.1273349445 -0.1243400738 -0.0175132007 0.0229721708 0.0087318733 -0.0119937484 0.0969598975 0.0546511969 -0.0310036554 -0.0015907766 -0.0006181729 0.0006481692 0.0027732703 0.0010575549 0.0001913169 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 10:37:21 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 -0.015303017 -0.011769294 0.009955264 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 0.007421943 0.004464555 -0.007191315 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.049081498 -0.075209143 0.007573132 32 6 0.046707661 -0.016573026 0.029549682 33 6 -0.100062974 0.060686089 -0.079842037 34 6 0.007194567 -0.023899000 -0.019250357 35 1 -0.001260061 0.001782199 -0.000465487 36 6 0.127334945 0.124340074 0.017513201 37 1 -0.022972171 -0.008731873 0.011993748 38 6 -0.096959898 -0.054651197 0.031003655 39 1 0.001590777 0.000618173 -0.000648169 40 1 -0.002773270 -0.001057555 -0.000191317 ------------------------------------------------------------------- Cartesian Forces: Max 0.127334945 RMS 0.025692077 Leave Link 716 at Mon Nov 16 10:37:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117991764 RMS 0.013090320 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 --- -1.18055 0.00243 0.00523 0.00532 0.00551 Eigenvalues --- 0.00670 0.00712 0.00884 0.01092 0.01511 Eigenvalues --- 0.01875 0.01931 0.02013 0.02102 0.02130 Eigenvalues --- 0.02389 0.02814 0.02994 0.03505 0.03610 Eigenvalues --- 0.03691 0.03694 0.03734 0.03882 0.04346 Eigenvalues --- 0.04709 0.04768 0.04803 0.04877 0.04906 Eigenvalues --- 0.04972 0.04980 0.05087 0.05372 0.05541 Eigenvalues --- 0.06300 0.06458 0.06730 0.06996 0.07761 Eigenvalues --- 0.08202 0.08235 0.08285 0.08293 0.08472 Eigenvalues --- 0.08520 0.08587 0.08607 0.09029 0.09314 Eigenvalues --- 0.09513 0.09569 0.10977 0.12120 0.12178 Eigenvalues --- 0.12205 0.12272 0.12480 0.12631 0.13277 Eigenvalues --- 0.13643 0.13946 0.15213 0.15977 0.15992 Eigenvalues --- 0.16031 0.18785 0.19857 0.21340 0.21918 Eigenvalues --- 0.21928 0.21938 0.22016 0.23846 0.24837 Eigenvalues --- 0.28028 0.29787 0.29874 0.30078 0.30401 Eigenvalues --- 0.30506 0.30610 0.30648 0.30757 0.30902 Eigenvalues --- 0.31089 0.31090 0.31093 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 0.34777 Eigenvalues --- 0.35294 0.36455 0.36482 0.36489 0.36489 Eigenvalues --- 0.39123 0.41380 0.43791 0.448931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is -1.18D+00 should be greater than 0.000000 Eigenvector: R35 R41 A73 R34 D111 1 0.43607 0.42298 0.34703 0.32440 -0.21851 D113 D106 D115 A77 D100 1 -0.19530 -0.19017 0.18723 0.17005 0.14562 Angle between quadratic step and forces= 52.66 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02757562 RMS(Int)= 0.00092466 Iteration 2 RMS(Cart)= 0.00121319 RMS(Int)= 0.00017646 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00017646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00003 0.00000 0.00002 0.00002 2.12407 R2 2.12542 -0.00003 0.00000 -0.00002 -0.00002 2.12539 R3 2.87909 0.00454 0.00000 0.00087 0.00069 2.87979 R4 2.78806 0.00293 0.00000 0.00456 0.00455 2.79260 R5 2.12063 -0.00001 0.00000 -0.00001 -0.00001 2.12061 R6 2.12124 0.00001 0.00000 0.00001 0.00001 2.12125 R7 2.87108 0.00812 0.00000 0.00135 0.00119 2.87227 R8 2.12102 -0.00001 0.00000 0.00000 0.00000 2.12102 R9 2.11956 0.00002 0.00000 0.00001 0.00001 2.11957 R10 2.86559 0.00495 0.00000 0.00092 0.00084 2.86643 R11 2.12373 -0.00775 0.00000 -0.00109 -0.00083 2.12290 R12 2.11989 0.00001 0.00000 0.00000 0.00000 2.11989 R13 2.86516 -0.00010 0.00000 -0.00021 -0.00009 2.86508 R14 3.06466 -0.01027 0.00000 -0.00646 -0.00612 3.05854 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R16 2.12003 -0.00003 0.00000 -0.00002 -0.00002 2.12001 R17 2.87129 0.00345 0.00000 0.00040 0.00038 2.87167 R18 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R19 2.12007 0.00003 0.00000 0.00002 0.00002 2.12009 R20 2.86619 0.00433 0.00000 0.00044 0.00037 2.86656 R21 2.12535 -0.00001 0.00000 0.00000 0.00000 2.12534 R22 2.11987 -0.00002 0.00000 -0.00001 -0.00001 2.11986 R23 2.86519 0.00356 0.00000 0.00038 0.00029 2.86548 R24 2.11954 -0.00002 0.00000 -0.00001 -0.00001 2.11953 R25 2.12104 0.00002 0.00000 0.00002 0.00002 2.12106 R26 2.87022 0.00416 0.00000 0.00039 0.00031 2.87053 R27 2.12062 -0.00001 0.00000 -0.00001 -0.00001 2.12061 R28 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87842 0.00132 0.00000 0.00015 0.00001 2.87843 R30 2.12543 0.00002 0.00000 0.00001 0.00001 2.12544 R31 2.12401 -0.00001 0.00000 -0.00001 -0.00001 2.12401 R32 2.78642 0.00054 0.00000 0.00207 0.00206 2.78848 R33 2.65072 -0.00721 0.00000 0.00006 0.00020 2.65092 R34 2.68881 0.10199 0.00000 0.05212 0.05194 2.74075 R35 2.65435 0.02955 0.00000 0.02946 0.02971 2.68405 R36 2.03241 -0.00220 0.00000 -0.00097 -0.00097 2.03143 R37 3.32423 -0.07011 0.00000 -0.10555 -0.10544 3.21879 R38 2.03237 -0.00338 0.00000 -0.00093 -0.00093 2.03145 R39 2.66680 0.04987 0.00000 0.01874 0.01881 2.68562 R40 2.03302 -0.00046 0.00000 -0.00053 -0.00053 2.03249 R41 2.69951 0.11799 0.00000 0.06612 0.06587 2.76538 R42 2.03362 0.00091 0.00000 0.00049 0.00049 2.03412 A1 1.86737 -0.00107 0.00000 0.00027 0.00024 1.86761 A2 1.89805 -0.00039 0.00000 -0.00079 -0.00068 1.89737 A3 1.92091 0.00351 0.00000 -0.00063 -0.00056 1.92035 A4 1.89327 0.00511 0.00000 0.00164 0.00168 1.89495 A5 1.91485 0.00155 0.00000 0.00171 0.00180 1.91665 A6 1.96651 -0.00835 0.00000 -0.00207 -0.00234 1.96417 A7 1.90328 0.00014 0.00000 0.00034 0.00035 1.90362 A8 1.87945 -0.00029 0.00000 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0.00071 0.00000 0.00492 0.00495 -0.48618 D61 -1.14651 0.00137 0.00000 0.01002 0.00998 -1.13653 D62 0.89666 0.00115 0.00000 0.01002 0.00998 0.90664 D63 3.02223 0.00223 0.00000 0.01177 0.01165 3.03388 D64 3.01369 0.00003 0.00000 0.00876 0.00879 3.02248 D65 -1.22632 -0.00018 0.00000 0.00876 0.00878 -1.21754 D66 0.89925 0.00089 0.00000 0.01051 0.01045 0.90970 D67 0.98340 0.00073 0.00000 0.00919 0.00919 0.99259 D68 3.02657 0.00052 0.00000 0.00919 0.00919 3.03576 D69 -1.13104 0.00159 0.00000 0.01094 0.01086 -1.12018 D70 0.43795 0.00065 0.00000 -0.00101 -0.00096 0.43699 D71 2.48041 0.00007 0.00000 -0.00194 -0.00181 2.47860 D72 -1.69949 0.00129 0.00000 -0.00129 -0.00116 -1.70066 D73 -1.67361 0.00036 0.00000 0.00032 0.00027 -1.67334 D74 0.36884 -0.00023 0.00000 -0.00061 -0.00057 0.36826 D75 2.47213 0.00099 0.00000 0.00004 0.00007 2.47220 D76 2.56368 0.00064 0.00000 0.00046 0.00042 2.56410 D77 -1.67705 0.00005 0.00000 -0.00047 -0.00043 -1.67748 D78 0.42624 0.00127 0.00000 0.00018 0.00022 0.42646 D79 3.08227 -0.00120 0.00000 -0.00264 -0.00264 3.07964 D80 -1.17650 0.00020 0.00000 -0.00270 -0.00263 -1.17913 D81 0.96308 -0.00034 0.00000 -0.00153 -0.00151 0.96157 D82 0.93879 -0.00092 0.00000 -0.00295 -0.00291 0.93588 D83 2.96320 0.00048 0.00000 -0.00300 -0.00291 2.96029 D84 -1.18041 -0.00006 0.00000 -0.00183 -0.00178 -1.18219 D85 -1.08399 -0.00033 0.00000 -0.00194 -0.00198 -1.08598 D86 0.94042 0.00107 0.00000 -0.00200 -0.00198 0.93844 D87 3.08000 0.00053 0.00000 -0.00083 -0.00085 3.07914 D88 1.12011 -0.00174 0.00000 -0.01235 -0.01229 1.10782 D89 -1.95252 0.00044 0.00000 -0.00230 -0.00206 -1.95458 D90 -0.98631 -0.00045 0.00000 -0.01105 -0.01104 -0.99735 D91 2.22425 0.00173 0.00000 -0.00100 -0.00081 2.22343 D92 -3.03571 -0.00219 0.00000 -0.01084 -0.01091 -3.04661 D93 0.17484 -0.00001 0.00000 -0.00079 -0.00068 0.17416 D94 -3.01147 -0.00929 0.00000 -0.00326 -0.00362 -3.01509 D95 0.09221 -0.00286 0.00000 0.01227 0.01192 0.10413 D96 0.06242 -0.01219 0.00000 -0.01289 -0.01337 0.04905 D97 -3.11709 -0.00576 0.00000 0.00264 0.00217 -3.11492 D98 2.45197 -0.03097 0.00000 -0.05692 -0.05704 2.39494 D99 -0.18403 -0.02047 0.00000 -0.10840 -0.10882 -0.29285 D100 -0.62184 -0.02808 0.00000 -0.04722 -0.04721 -0.66905 D101 3.02534 -0.01759 0.00000 -0.09870 -0.09899 2.92635 D102 0.01441 0.00117 0.00000 0.02349 0.02303 0.03744 D103 3.10964 0.00404 0.00000 0.01875 0.01844 3.12809 D104 -3.08923 -0.00526 0.00000 0.00799 0.00750 -3.08173 D105 0.00600 -0.00238 0.00000 0.00324 0.00291 0.00892 D106 1.06912 0.01987 0.00000 0.06475 0.06467 1.13379 D107 -3.03812 0.00148 0.00000 0.04299 0.04305 -2.99508 D108 -2.57448 0.01541 0.00000 0.12354 0.12314 -2.45134 D109 -0.39854 -0.00298 0.00000 0.10177 0.10152 -0.29702 D110 3.02453 0.00693 0.00000 -0.00211 -0.00211 3.02242 D111 0.65297 0.00308 0.00000 -0.01484 -0.01515 0.63783 D112 -0.07052 0.00408 0.00000 0.00270 0.00254 -0.06798 D113 -2.44208 0.00023 0.00000 -0.01003 -0.01050 -2.45257 D114 2.75706 -0.01630 0.00000 -0.03762 -0.03776 2.71931 D115 -1.07066 -0.02235 0.00000 -0.03746 -0.03760 -1.10826 D116 0.68694 0.00264 0.00000 -0.01258 -0.01260 0.67434 D117 -3.14079 -0.00341 0.00000 -0.01242 -0.01244 3.12996 Item Value Threshold Converged? Maximum Force 0.117992 0.000450 NO RMS Force 0.013090 0.000300 NO Maximum Displacement 0.236265 0.001800 NO RMS Displacement 0.027413 0.001200 NO Predicted change in Energy=-3.655135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 10:37:22 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 -0.413850 1.583168 1.773368 2 1 0 -0.530832 0.510798 1.457559 3 1 0 -1.371927 1.883158 2.280382 4 6 0 -0.233990 2.442737 0.527930 5 1 0 -0.312777 3.524783 0.814738 6 1 0 -1.088786 2.221075 -0.165058 7 6 0 1.075964 2.203385 -0.204837 8 1 0 1.463131 1.179913 0.044923 9 1 0 0.894257 2.227626 -1.311382 10 6 0 2.122736 3.243450 0.146393 11 1 0 2.191317 3.323990 1.264794 12 1 0 1.794951 4.247344 -0.232007 13 6 0 3.497079 2.920837 -0.406562 14 1 0 3.602725 3.370836 -1.428347 15 1 0 3.619913 1.811686 -0.521758 16 6 0 4.594661 3.455994 0.497964 17 1 0 5.534333 3.594656 -0.098249 18 1 0 4.297275 4.468022 0.880107 19 6 0 4.869643 2.517806 1.657803 20 1 0 3.935469 1.942152 1.904488 21 1 0 5.643293 1.766106 1.349892 22 6 0 5.336661 3.239537 2.906926 23 1 0 6.332773 3.713767 2.704774 24 1 0 4.619549 4.066731 3.154558 25 6 0 5.460256 2.299052 4.093361 26 1 0 5.629569 1.251919 3.727117 27 1 0 6.360929 2.586866 4.698310 28 6 0 4.254648 2.308244 5.024254 29 1 0 4.421405 1.535708 5.824511 30 1 0 4.197780 3.306050 5.538521 31 6 0 2.988890 2.025209 4.320590 32 6 0 2.780105 0.784991 3.699193 33 6 0 1.976681 3.053342 4.172686 34 6 0 1.612235 0.626365 2.906548 35 1 0 3.493451 -0.012388 3.803709 36 6 0 1.322488 3.038151 2.600086 37 1 0 1.965605 3.949814 4.765837 38 6 0 0.714821 1.712187 2.718510 39 1 0 1.433895 -0.310173 2.408655 40 1 0 0.681070 3.888688 2.445726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124009 0.000000 3 H 1.124709 1.807720 0.000000 4 C 1.523917 2.164420 2.163127 0.000000 5 H 2.167731 3.089478 2.442303 1.122181 0.000000 6 H 2.149409 2.422653 2.484861 1.122516 1.806058 7 C 2.552941 2.865346 3.503003 1.519940 2.171227 8 H 2.583252 2.533603 3.678232 2.169848 3.040539 9 H 3.412059 3.556039 4.260870 2.168474 2.767658 10 C 3.440618 4.028395 4.314740 2.518109 2.541172 11 H 3.174273 3.919350 3.975441 2.683597 2.552128 12 H 3.999771 4.714412 4.683011 2.819701 2.461765 13 C 4.672989 5.050476 5.657179 3.875918 4.046150 14 H 5.438715 5.796082 6.380833 4.405539 4.515118 15 H 4.646619 4.778984 5.724995 4.043840 4.492991 16 C 5.497210 5.988796 6.422694 4.933909 4.918132 17 H 6.552093 6.979753 7.502236 5.915452 5.918371 18 H 5.595981 6.269266 6.386091 4.975759 4.706013 19 C 5.366769 5.764834 6.304568 5.227746 5.346236 20 H 4.366078 4.711302 5.321018 4.419263 4.662604 21 H 6.074684 6.301366 7.077629 5.972931 6.233306 22 C 6.090722 6.631301 6.872952 6.109555 6.031149 23 H 7.136098 7.676172 7.930551 7.033956 6.911677 24 H 5.780215 6.484666 6.436611 5.752684 5.486010 25 C 6.356098 6.785163 7.080861 6.719925 6.751274 26 H 6.360014 6.606868 7.177218 6.784849 6.997095 27 H 7.447169 7.893598 8.132567 7.804217 7.778186 28 C 5.734882 6.233213 6.274383 6.354753 6.329405 29 H 6.308226 6.681719 6.800314 7.109795 7.174032 30 H 6.197728 6.843059 6.607702 6.744770 6.535066 31 C 4.273450 4.783181 4.816570 4.994552 5.043879 32 C 3.814084 4.007793 4.523092 4.678653 5.039093 33 C 3.692259 4.485985 4.020363 4.306292 4.091417 34 C 2.510894 2.589529 3.298005 3.516472 4.059823 35 H 4.683491 4.687536 5.439258 5.536441 5.994406 36 C 2.411495 3.335817 2.948913 2.659130 2.469488 37 H 4.496409 5.385511 4.646254 5.006931 4.580705 38 C 1.477782 2.141258 2.139090 2.496515 2.822376 39 H 2.720752 2.332109 3.563677 3.727933 4.505366 40 H 2.639382 3.722273 2.874767 2.570224 1.944294 6 7 8 9 10 6 H 0.000000 7 C 2.165188 0.000000 8 H 2.764126 1.122397 0.000000 9 H 2.290537 1.121627 1.805791 0.000000 10 C 3.384690 1.516848 2.168769 2.160131 0.000000 11 H 3.744326 2.158606 2.572044 3.085622 1.123392 12 H 3.525080 2.166898 3.097729 2.460805 1.121798 13 C 4.645229 2.533225 2.715070 2.841466 1.516133 14 H 4.992808 3.040467 3.398313 2.942178 2.164810 15 H 4.739903 2.593365 2.317752 2.868051 2.176675 16 C 5.853733 3.800551 3.897727 4.298327 2.505831 17 H 6.764384 4.671621 4.735628 4.987060 3.438341 18 H 5.928811 4.084425 4.420585 4.626288 2.601257 19 C 6.238089 4.237958 3.999459 4.970308 3.218139 20 H 5.440952 3.562901 3.186133 4.435345 2.840823 21 H 6.915415 4.844470 4.418181 5.463399 4.003158 22 C 7.194492 5.376822 5.238067 6.209110 4.236729 23 H 8.095900 6.195250 6.099888 6.922108 4.948830 24 H 6.856485 5.226336 5.288339 6.099568 3.995113 25 C 7.812181 6.140494 5.798218 7.075641 5.254473 26 H 7.824614 6.091048 5.560841 6.982955 5.393112 27 H 8.904179 7.219332 6.900866 8.132033 6.254065 28 C 7.449084 6.120328 5.818886 7.172099 5.404923 29 H 8.167428 6.927540 6.502432 7.990025 6.359347 30 H 7.852118 6.629310 6.494489 7.680979 5.777955 31 C 6.065215 4.916352 4.617769 6.012284 4.433763 32 C 5.653591 4.489698 3.904366 5.544680 4.370188 33 C 5.376410 4.549332 4.562006 5.650526 4.033424 34 C 4.390145 3.529206 2.918484 4.568420 3.837734 35 H 6.460369 5.179028 4.435342 6.159353 5.084811 36 C 3.758707 2.936869 3.162545 4.017451 2.589045 37 H 6.052402 5.343133 5.496532 6.406739 4.675778 38 C 3.439030 2.986244 2.826898 4.066682 3.307987 39 H 4.403991 3.643684 2.794359 4.535450 4.268556 40 H 3.567844 3.165701 3.703098 4.113445 2.789563 11 12 13 14 15 11 H 0.000000 12 H 1.802803 0.000000 13 C 2.158930 2.165024 0.000000 14 H 3.040933 2.338278 1.121475 0.000000 15 H 2.742210 3.057265 1.121862 1.803649 0.000000 16 C 2.526165 2.999577 1.519620 2.168378 2.166499 17 H 3.620345 3.798271 2.167831 2.355921 2.650160 18 H 2.427314 2.747203 2.165552 2.648619 3.078989 19 C 2.824503 4.002051 2.511567 3.443409 2.609774 20 H 2.315330 3.802675 2.547737 3.641380 2.450156 21 H 3.788190 4.844448 3.004125 3.802327 2.756668 22 C 3.549213 4.838624 3.803266 4.671014 4.091682 23 H 4.401945 5.431501 4.283725 4.965224 4.624719 24 H 3.165309 4.413592 3.905712 4.745653 4.427167 25 C 4.442663 5.994923 4.948736 5.923546 4.992365 26 H 4.709362 6.273079 4.941670 5.930997 4.733392 27 H 5.451426 6.921948 5.862840 6.764483 5.946695 28 C 4.407110 6.118700 5.517512 6.571923 5.604258 29 H 5.381660 7.136711 6.449747 7.526081 6.402631 30 H 4.721330 6.321282 5.998615 6.992534 6.268495 31 C 3.414798 5.204758 4.838013 5.936142 4.887956 32 C 3.566439 5.330361 4.683280 5.801290 4.424455 33 C 2.928337 4.567273 4.826871 5.840924 5.126375 34 C 3.210588 4.795352 4.449038 5.503226 4.145967 35 H 4.390110 6.108782 5.131297 6.231578 4.696052 36 C 1.618510 3.115464 3.712485 4.640952 4.065500 37 H 3.563693 5.009600 5.491623 6.432985 5.938601 38 C 2.625117 4.037233 4.355212 5.318602 4.353021 39 H 3.884489 5.279623 4.756218 5.742495 4.227089 40 H 1.998582 2.922262 4.123371 4.879824 4.664407 16 17 18 19 20 16 C 0.000000 17 H 1.121464 0.000000 18 H 1.121906 1.802848 0.000000 19 C 1.516918 2.164518 2.176180 0.000000 20 H 2.169000 3.049277 2.749597 1.124683 0.000000 21 H 2.163592 2.335076 3.054965 1.121783 1.804226 22 C 2.529924 3.032534 2.587952 1.516347 2.156717 23 H 2.820902 2.916956 2.835764 2.160374 3.086445 24 H 2.726006 3.411809 2.331956 2.168408 2.558218 25 C 3.874874 4.387901 4.047463 2.515674 2.691379 26 H 4.044306 4.486749 4.497087 2.542050 2.582320 27 H 4.638749 4.970502 4.730337 3.387238 3.755523 28 C 4.681905 5.434380 4.673373 3.428575 3.157347 29 H 5.664770 6.368436 5.749870 4.304287 3.970883 30 H 5.058380 5.800245 4.802176 4.016553 3.890401 31 C 4.386127 5.335596 4.417706 3.297016 2.596240 32 C 4.546948 5.468140 4.879936 3.396482 2.427932 33 C 4.529848 5.584872 4.269374 3.870486 3.196297 34 C 4.764760 5.763889 5.106294 3.968327 2.851813 35 H 4.916329 5.692210 5.409959 3.591754 2.760914 36 C 3.911601 5.032927 3.721857 3.706881 2.917661 37 H 5.036916 6.043284 4.561153 4.488202 4.012280 38 C 4.798421 5.891139 4.879378 4.363103 3.329878 39 H 5.274960 6.192403 5.776380 4.512827 3.403678 40 H 4.392857 5.487479 3.982930 4.477084 3.830543 21 22 23 24 25 21 H 0.000000 22 C 2.165497 0.000000 23 H 2.470722 1.121605 0.000000 24 H 3.098023 1.122418 1.806108 0.000000 25 C 2.800741 1.519018 2.165843 2.170906 0.000000 26 H 2.432237 2.170054 2.756878 3.044853 1.122180 27 H 3.521441 2.164292 2.290172 2.757821 1.122502 28 C 3.965247 2.553651 3.416736 2.592527 1.523200 29 H 4.644169 3.500433 4.257937 3.684290 2.158423 30 H 4.691007 2.868233 3.571351 2.537677 2.167113 31 C 3.992247 2.997510 4.079662 2.861205 2.496853 32 C 3.831403 3.631592 4.710419 3.801316 3.103379 33 C 4.803039 3.595314 4.643970 3.008038 3.565185 34 C 4.468962 4.549727 5.644133 4.576196 4.360467 35 H 3.715654 3.844042 4.811823 4.281204 3.048766 36 C 4.674446 4.030917 5.056716 3.498004 4.460635 37 H 5.473814 3.914595 4.834858 3.106977 3.922987 38 C 5.115257 4.871314 5.963882 4.580493 4.975317 39 H 4.811543 5.299084 6.346557 5.464618 5.085064 40 H 5.507255 4.723201 5.660340 4.005716 5.299271 26 27 28 29 30 26 H 0.000000 27 H 1.805598 0.000000 28 C 2.165362 2.149485 0.000000 29 H 2.437059 2.476896 1.124736 0.000000 30 H 3.090413 2.429484 1.123976 1.807183 0.000000 31 C 2.814849 3.439299 1.475601 2.133891 2.141338 32 C 2.887603 4.131258 2.500073 2.788265 3.427634 33 C 4.097224 4.440215 2.543516 3.317893 2.619665 34 C 4.147726 5.440962 3.780971 4.151247 4.559938 35 H 2.483413 3.972262 2.730290 2.709491 3.810208 36 C 4.797059 5.476504 3.873877 4.717790 4.119888 37 H 4.667141 4.602288 2.828648 3.602729 2.448280 38 C 5.038242 6.046751 4.266394 4.839127 4.756455 39 H 4.667136 6.157192 4.653398 4.899037 5.523784 40 H 5.751709 6.247373 4.681567 5.562627 4.719333 31 32 33 34 35 31 C 0.000000 32 C 1.402807 0.000000 33 C 1.450344 2.452570 0.000000 34 C 2.418978 1.420341 2.761547 0.000000 35 H 2.161839 1.074988 3.440266 2.179880 0.000000 36 C 2.600592 2.899899 1.703312 2.448384 3.932884 37 H 2.224738 3.437622 1.074995 3.824544 4.354199 38 C 2.799291 2.467150 2.346404 1.421168 3.445664 39 H 3.395219 2.162672 3.836620 1.075549 2.505318 40 H 3.509088 3.950957 2.314909 3.423766 4.997199 36 37 38 39 40 36 C 0.000000 37 H 2.436228 0.000000 38 C 1.463373 3.280698 0.000000 39 H 3.355642 4.897603 2.168644 0.000000 40 H 1.076409 2.652675 2.193788 4.265976 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): 0.7323633 0.4798665 0.3358966 Leave Link 202 at Mon Nov 16 10:37:23 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 Mon Nov 16 10:37:23 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= 559.382631108 ECS= 6.373776843 EG= 0.720572464 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.476980416 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 653.9168319243 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 Mon Nov 16 10:37:23 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 Mon Nov 16 10:37:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:37:24 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 Mon Nov 16 10:37:24 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= 0.130641829366709 DIIS: error= 4.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.130641829366709 IErMin= 1 ErrMin= 4.05D-03 ErrMax= 4.05D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.05D-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=7.90D-04 MaxDP=1.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.126201630968581 Delta-E= -0.004440198398 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.126201630968581 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: -0.525D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=6.10D-04 MaxDP=1.38D-02 DE=-4.44D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.124962487665471 Delta-E= -0.001239143303 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.124962487665471 IErMin= 3 ErrMin= 6.04D-04 ErrMax= 6.04D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: 0.284D+00-0.986D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D+00-0.980D+00 0.170D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.09D-04 MaxDP=7.40D-03 DE=-1.24D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.124763960886071 Delta-E= -0.000198526779 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.124763960886071 IErMin= 4 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.184D+00 0.670D+00-0.141D+01 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.184D+00 0.669D+00-0.141D+01 0.192D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=3.82D-03 DE=-1.99D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.124709894383500 Delta-E= -0.000054066503 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.124709894383500 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 2.84D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.315D-01-0.121D+00 0.334D+00-0.104D+01 0.180D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.315D-01-0.121D+00 0.334D+00-0.104D+01 0.180D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.23D-03 DE=-5.41D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.124693687553190 Delta-E= -0.000016206830 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.124693687553190 IErMin= 6 ErrMin= 3.94D-05 ErrMax= 3.94D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 8.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-02-0.248D-01 0.539D-01-0.713D-02-0.482D+00 0.145D+01 Coeff: 0.700D-02-0.248D-01 0.539D-01-0.713D-02-0.482D+00 0.145D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=8.23D-04 DE=-1.62D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.124691248010322 Delta-E= -0.000002439543 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.124691248010322 IErMin= 7 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-03 0.140D-02-0.299D-02 0.226D-01-0.235D-01-0.317D+00 Coeff-Com: 0.132D+01 Coeff: -0.557D-03 0.140D-02-0.299D-02 0.226D-01-0.235D-01-0.317D+00 Coeff: 0.132D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.36D-04 DE=-2.44D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.124691017468194 Delta-E= -0.000000230542 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.124691017468194 IErMin= 8 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-04-0.175D-03-0.283D-04 0.104D-02 0.183D-02 0.255D-01 Coeff-Com: -0.344D+00 0.132D+01 Coeff: 0.724D-04-0.175D-03-0.283D-04 0.104D-02 0.183D-02 0.255D-01 Coeff: -0.344D+00 0.132D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=5.14D-05 DE=-2.31D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.124690998063443 Delta-E= -0.000000019405 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.124690998063443 IErMin= 9 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.105D-02-0.210D-02 0.277D-02-0.186D-02-0.501D-02 Coeff-Com: 0.803D-01-0.552D+00 0.148D+01 Coeff: -0.299D-03 0.105D-02-0.210D-02 0.277D-02-0.186D-02-0.501D-02 Coeff: 0.803D-01-0.552D+00 0.148D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.46D-05 DE=-1.94D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.124690995481387 Delta-E= -0.000000002582 Rises=F Damp=F DIIS: error= 9.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.124690995481387 IErMin=10 ErrMin= 9.07D-07 ErrMax= 9.07D-07 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-05 0.409D-04-0.634D-04-0.816D-04 0.383D-03 0.668D-03 Coeff-Com: -0.234D-01 0.182D+00-0.759D+00 0.160D+01 Coeff: -0.995D-05 0.409D-04-0.634D-04-0.816D-04 0.383D-03 0.668D-03 Coeff: -0.234D-01 0.182D+00-0.759D+00 0.160D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=1.14D-05 DE=-2.58D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.124690995141009 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.124690995141009 IErMin=11 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.541D-04-0.107D-03 0.200D-03-0.382D-03 0.376D-03 Coeff-Com: 0.486D-02-0.402D-01 0.201D+00-0.645D+00 0.148D+01 Coeff: -0.162D-04 0.541D-04-0.107D-03 0.200D-03-0.382D-03 0.376D-03 Coeff: 0.486D-02-0.402D-01 0.201D+00-0.645D+00 0.148D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=3.03D-06 DE=-3.40D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.124690995115884 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.124690995115884 IErMin=12 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 2.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-05-0.661D-05 0.172D-04-0.332D-04 0.619D-04-0.118D-03 Coeff-Com: -0.848D-03 0.868D-02-0.417D-01 0.148D+00-0.565D+00 0.145D+01 Coeff: 0.188D-05-0.661D-05 0.172D-04-0.332D-04 0.619D-04-0.118D-03 Coeff: -0.848D-03 0.868D-02-0.417D-01 0.148D+00-0.565D+00 0.145D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=7.15D-07 DE=-2.51D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.124690995116339 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.124690995115884 IErMin=13 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 2.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-05 0.784D-05-0.170D-04 0.284D-04-0.347D-04 0.337D-04 Coeff-Com: 0.221D-03-0.228D-02 0.107D-01-0.356D-01 0.149D+00-0.597D+00 Coeff-Com: 0.148D+01 Coeff: -0.217D-05 0.784D-05-0.170D-04 0.284D-04-0.347D-04 0.337D-04 Coeff: 0.221D-03-0.228D-02 0.107D-01-0.356D-01 0.149D+00-0.597D+00 Coeff: 0.148D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.99D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=9.27D-09 MaxDP=1.99D-07 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.124690995116 A.U. after 14 cycles Convg = 0.9273D-08 -V/T = 1.0009 KE=-1.435301321079D+02 PE=-1.105186330937D+03 EE= 5.949243221162D+02 Leave Link 502 at Mon Nov 16 10:37:24 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 Mon Nov 16 10:37:24 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 Mon Nov 16 10:37:25 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 198.0656637041 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 Mon Nov 16 10:37:25 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 2.187D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 10:37:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:37:25 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= -230.911592972457 Leave Link 401 at Mon Nov 16 10:37:26 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 Mon Nov 16 10:37:28 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 -0.000584 CU -0.001475 UV -0.000649 TOTAL -230.523658 ITN= 1 MaxIt= 64 E= -230.5209496814 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5245568262 DE=-3.61D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5253354998 DE=-7.79D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5256297516 DE=-2.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5257659386 DE=-1.36D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5258348218 DE=-6.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5258739849 DE=-3.92D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5258966009 DE=-2.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5259101293 DE=-1.35D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5259182460 DE=-8.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5259231794 DE=-4.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5259261782 DE=-3.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5259280099 DE=-1.83D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5259291274 DE=-1.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5259298097 DE=-6.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5259302255 DE=-4.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5259304784 DE=-2.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5259306317 DE=-1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5259307242 DE=-9.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5259307797 DE=-5.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5259308127 DE=-3.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5259308322 DE=-1.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5259308435 DE=-1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5259308499 DE=-6.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6247904841 ( 1) 0.8627164 ( 14)-0.2313102 ( 11)-0.1868079 ( 13)-0.1466405 ( 5) 0.1339586 ( 47) 0.1239465 ( 20)-0.1236038 ( 17)-0.1222207 ( 52) 0.1000702 ( 22)-0.0954267 ( 7) 0.0895932 ( 101)-0.0722283 ( 67) 0.0661763 ( 31)-0.0565510 ( 2) 0.0558357 ( 58)-0.0505636 ( 6) 0.0475659 ( 64) 0.0471497 ( 4)-0.0457614 ( 125) 0.0436375 ( 41)-0.0424724 ( 28)-0.0421952 ( 80)-0.0418634 ( 59)-0.0389482 ( 73) 0.0385459 ( 69)-0.0363702 ( 29)-0.0358645 ( 123) 0.0336504 ( 36)-0.0323057 ( 3)-0.0313961 ( 32) 0.0274222 ( 88) 0.0255940 ( 158) 0.0255468 ( 162) 0.0246965 ( 60)-0.0225763 ( 40)-0.0216409 ( 78)-0.0215963 ( 57)-0.0211399 ( 30)-0.0207884 ( 38)-0.0202283 ( 65)-0.0199452 ( 160) 0.0191522 ( 132)-0.0181843 ( 21) 0.0180701 ( 37)-0.0178570 ( 26) 0.0167242 ( 55)-0.0165938 ( 86) 0.0161888 ( 91)-0.0159630 ( 129)-0.0156633 ( ( 2) EIGENVALUE -230.5259308535 ( 9) 0.7157836 ( 2)-0.3365884 ( 22)-0.2745991 ( 7)-0.1742350 ( 5)-0.1561559 ( 4)-0.1523227 ( 13)-0.1376544 ( 20) 0.1226935 ( 6) 0.1226703 ( 38) 0.1198443 ( 21)-0.1168739 ( 64)-0.1139856 ( 19) 0.0918264 ( 33)-0.0915887 ( 45)-0.0869613 ( 8) 0.0863728 ( 23)-0.0853145 ( 31)-0.0766481 ( 36)-0.0725502 ( 68)-0.0656122 ( 53) 0.0634886 ( 96) 0.0598095 ( 44) 0.0552003 ( 81) 0.0547114 ( 15) 0.0532979 ( 131) 0.0520653 ( 152)-0.0516176 ( 95)-0.0468435 ( 79) 0.0454902 ( 24) 0.0447604 ( 109) 0.0441999 ( 18) 0.0434134 ( 56) 0.0426270 ( 26)-0.0422753 ( 77)-0.0401817 ( 25)-0.0391056 ( 78) 0.0387625 ( 90) 0.0369099 ( 11) 0.0366407 ( 66)-0.0355004 ( 17)-0.0341598 ( 75)-0.0338659 ( 70)-0.0322355 ( 100) 0.0319540 ( 51) 0.0318402 ( 142) 0.0299462 ( 105) 0.0296939 ( 106)-0.0285124 ( 49) 0.0282038 ( 108) 0.0278729 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187542D+01 2 0.739653D-02 0.116755D+01 3 -0.181420D-01 -0.587220D-01 0.156861D+01 4 0.134983D-01 -0.855062D-01 -0.156571D+00 0.368623D+00 5 -0.320424D-01 -0.380669D-01 -0.263294D+00 -0.598620D-01 0.902358D+00 6 -0.133576D-01 -0.323451D-01 0.401592D-01 -0.395936D-02 -0.259580D-01 6 6 0.117432D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193053D+01 2 -0.739711D-02 0.179005D+01 3 0.181419D-01 0.587211D-01 0.176225D+01 4 -0.134981D-01 0.855057D-01 0.156571D+00 0.192582D+00 5 0.320425D-01 0.380659D-01 0.263293D+00 0.598618D-01 0.255218D+00 6 0.133576D-01 0.323453D-01 -0.401593D-01 0.395988D-02 0.259580D-01 6 6 0.693789D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190297D+01 2 -0.287011D-06 0.147880D+01 3 -0.616287D-07 -0.429277D-06 0.166543D+01 4 0.861775D-07 -0.252764D-06 0.247355D-06 0.280603D+00 5 0.335147D-07 -0.499510D-06 -0.318259D-06 -0.112732D-06 0.578788D+00 6 0.166101D-08 0.968030D-07 -0.108926D-07 0.262080D-06 -0.193415D-07 6 6 0.934054D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 10:43:00 2009, MaxMem= 104857600 cpu: 329.8 (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 Mon Nov 16 10:43:00 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 Mon Nov 16 10:43:00 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= -0.0988596 Derivative Coupling -0.0024630534 -0.0006735204 0.0022260209 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019030699 -0.0018611203 0.0046531172 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0181376314 0.0691085120 0.0135033733 -0.0401737332 -0.0436771156 -0.0439743242 0.0429976411 -0.0306075634 0.0317206021 0.0657231464 -0.0329649166 0.0332469457 -0.0012589606 -0.0009918426 0.0001162976 -0.0306516358 -0.0418188166 -0.0249519347 -0.0004601415 0.0013016351 -0.0033539461 -0.0166382721 0.0808465630 -0.0054142267 0.0034419581 0.0025505784 -0.0050876186 -0.0004762477 -0.0012123928 -0.0026843064 Unscaled Gradient Difference 0.0040834625 -0.0030529413 -0.0075912326 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041897469 -0.0039092924 0.0103259354 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0238216314 0.0361876103 -0.0005572676 -0.0180956944 0.0021431881 -0.0183000657 0.0485152440 -0.0153191535 -0.0053059850 0.0009792445 0.0028186770 0.0134481456 0.0003282258 -0.0005303639 -0.0002645208 -0.0509695798 -0.0487509332 0.0572667578 0.0115850200 0.0063085755 -0.0062816130 0.0330700669 0.0241841181 -0.0421104305 -0.0025589403 -0.0008980995 0.0028011606 0.0010743292 0.0008186148 -0.0034308842 Gradient of iOther State 0.0102479049 0.0191842879 0.0020907501 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0022553527 0.0038508808 -0.0187769338 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0309778813 -0.0269979044 -0.0023740752 0.0198421702 -0.0052789011 0.0233120141 -0.0377190770 0.0032308370 0.0989677287 -0.0118335517 0.0107348152 -0.0233133972 0.0000258383 -0.0003762068 0.0021485921 0.0264167870 0.0325415234 -0.1783315793 -0.0103212028 -0.0047850389 0.0053580302 -0.0358914331 -0.0334088392 0.0862918757 0.0062364257 0.0024010387 -0.0074135796 -0.0002370955 -0.0010964925 0.0120405741 Gradient of iVec State. 0.0143313674 0.0161313466 -0.0055004825 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019343943 -0.0000584116 -0.0084509984 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071562499 0.0091897059 -0.0029313428 0.0017464758 -0.0031357130 0.0050119483 0.0107961670 -0.0120883166 0.0936617437 -0.0108543072 0.0135534922 -0.0098652516 0.0003540641 -0.0009065706 0.0018840713 -0.0245527927 -0.0162094098 -0.1210648215 0.0012638172 0.0015235366 -0.0009235828 -0.0028213662 -0.0092247211 0.0441814453 0.0036774854 0.0015029392 -0.0046124190 0.0008372337 -0.0002778777 0.0086096899 The angle between DerCp and UGrDif has cos= 0.470 and it is: 1.081 rad or : 61.94 degrees. The length**2 of DerCp is:0.0313 and GrDif is:0.0175 But the length of DerCp is:0.1769 and GrDif is:0.1324 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1769) and UGrDif(L=0.1324) is 61.94 degs Angle of Force (L=0.1670) and UGrDif(L=0.1324) is 108.41 degs Angle of Force (L=0.1670) and DerCp (L=0.1769) is 78.14 degs Projected Gradient of iVec State. 0.0181156725 0.0143809402 -0.0115262587 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0039167247 -0.0018713969 -0.0035494702 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009756957 0.0037165975 -0.0090962440 0.0068924010 0.0170324427 0.0116517263 0.0247587788 -0.0091913699 0.0765099570 -0.0383939774 0.0295775678 -0.0151442489 0.0011133820 -0.0008353692 0.0016574851 -0.0454510413 -0.0308351495 -0.0721074078 0.0091998766 0.0051792241 -0.0036808631 0.0264065384 -0.0277514010 0.0183747156 0.0004916159 -0.0001911240 -0.0005587965 0.0017591739 0.0007890382 0.0074694050 Projected Ivec Gradient: RMS= 0.01311 MAX= 0.07651 Leave Link 1003 at Mon Nov 16 10:44:22 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.121064821 RMS 0.015241361 Leave Link 716 at Mon Nov 16 10:44:22 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 10:44:23 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= 84.590428638 ECS= 2.079164981 EG= 0.216827524 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.886421143 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 118.1708429780 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 Mon Nov 16 10:44:28 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 Mon Nov 16 10:44:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:44:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 10:44:28 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= 0.202882848631745 DIIS: error= 3.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.202882848631745 IErMin= 1 ErrMin= 3.94D-03 ErrMax= 3.94D-03 EMaxC= 1.00D-01 BMatC= 9.72D-04 BMatP= 9.72D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-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=2.18D-03 MaxDP=1.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.199024744808312 Delta-E= -0.003858103823 Rises=F Damp=F DIIS: error= 1.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.199024744808312 IErMin= 2 ErrMin= 1.99D-03 ErrMax= 1.99D-03 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 9.72D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: -0.551D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.154D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=1.48D-02 DE=-3.86D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.197843364664109 Delta-E= -0.001181380144 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.197843364664109 IErMin= 3 ErrMin= 6.05D-04 ErrMax= 6.05D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: 0.329D+00-0.110D+01 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.327D+00-0.109D+01 0.176D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.60D-04 MaxDP=8.20D-03 DE=-1.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.197630285427863 Delta-E= -0.000213079236 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.197630285427863 IErMin= 4 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.327D+00 0.112D+01-0.208D+01 0.229D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.327D+00 0.112D+01-0.207D+01 0.228D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.47D-04 MaxDP=4.72D-03 DE=-2.13D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.197568104980832 Delta-E= -0.000062180447 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.197568104980832 IErMin= 5 ErrMin= 8.77D-05 ErrMax= 8.77D-05 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-01-0.345D+00 0.705D+00-0.120D+01 0.174D+01 Coeff: 0.986D-01-0.345D+00 0.705D+00-0.120D+01 0.174D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.02D-04 MaxDP=1.95D-03 DE=-6.22D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.197556836850509 Delta-E= -0.000011268130 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.197556836850509 IErMin= 6 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-02-0.168D-01 0.860D-02 0.170D+00-0.846D+00 0.168D+01 Coeff: 0.555D-02-0.168D-01 0.860D-02 0.170D+00-0.846D+00 0.168D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=6.85D-04 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.197555459282967 Delta-E= -0.000001377568 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.197555459282967 IErMin= 7 ErrMin= 8.38D-06 ErrMax= 8.38D-06 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 8.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.434D-01-0.734D-01 0.289D-01 0.246D+00-0.767D+00 Coeff-Com: 0.154D+01 Coeff: -0.129D-01 0.434D-01-0.734D-01 0.289D-01 0.246D+00-0.767D+00 Coeff: 0.154D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.00D-04 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.197555396574714 Delta-E= -0.000000062708 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.197555396574714 IErMin= 8 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-02-0.167D-01 0.283D-01-0.111D-01-0.101D+00 0.326D+00 Coeff-Com: -0.857D+00 0.163D+01 Coeff: 0.498D-02-0.167D-01 0.283D-01-0.111D-01-0.101D+00 0.326D+00 Coeff: -0.857D+00 0.163D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=3.93D-05 DE=-6.27D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.197555390589258 Delta-E= -0.000000005985 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.197555390589258 IErMin= 9 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.775D-02-0.135D-01 0.905D-02 0.282D-01-0.106D+00 Coeff-Com: 0.313D+00-0.852D+00 0.162D+01 Coeff: -0.230D-02 0.775D-02-0.135D-01 0.905D-02 0.282D-01-0.106D+00 Coeff: 0.313D+00-0.852D+00 0.162D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.38D-05 DE=-5.99D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.197555390082442 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.197555390082442 IErMin=10 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.132D-02 0.226D-02-0.141D-02-0.539D-02 0.198D-01 Coeff-Com: -0.615D-01 0.209D+00-0.593D+00 0.143D+01 Coeff: 0.395D-03-0.132D-02 0.226D-02-0.141D-02-0.539D-02 0.198D-01 Coeff: -0.615D-01 0.209D+00-0.593D+00 0.143D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=2.50D-06 DE=-5.07D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.197555390056493 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.197555390056493 IErMin=11 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 2.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.479D-04-0.640D-04 0.118D-04 0.289D-03-0.124D-02 Coeff-Com: 0.576D-02-0.320D-01 0.138D+00-0.641D+00 0.153D+01 Coeff: -0.151D-04 0.479D-04-0.640D-04 0.118D-04 0.289D-03-0.124D-02 Coeff: 0.576D-02-0.320D-01 0.138D+00-0.641D+00 0.153D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=6.54D-07 DE=-2.59D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.197555390054234 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.197555390054234 IErMin=12 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 2.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.849D-04-0.155D-03 0.114D-03 0.301D-03-0.100D-02 Coeff-Com: 0.215D-02 0.250D-04-0.246D-01 0.198D+00-0.686D+00 0.151D+01 Coeff: -0.248D-04 0.849D-04-0.155D-03 0.114D-03 0.301D-03-0.100D-02 Coeff: 0.215D-02 0.250D-04-0.246D-01 0.198D+00-0.686D+00 0.151D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.56D-07 DE=-2.26D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.197555390054035 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.69D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.197555390054035 IErMin=13 ErrMin= 3.69D-09 ErrMax= 3.69D-09 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 1.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-05-0.266D-04 0.490D-04-0.426D-04-0.748D-04 0.279D-03 Coeff-Com: -0.750D-03 0.940D-03 0.288D-02-0.411D-01 0.184D+00-0.634D+00 Coeff-Com: 0.149D+01 Coeff: 0.779D-05-0.266D-04 0.490D-04-0.426D-04-0.748D-04 0.279D-03 Coeff: -0.750D-03 0.940D-03 0.288D-02-0.411D-01 0.184D+00-0.634D+00 Coeff: 0.149D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=4.71D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.66D-09 MaxDP=4.71D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.197555390054 A.U. after 14 cycles Convg = 0.6664D-08 -V/T = 1.0040 KE=-4.926521561549D+01 PE=-1.664688118587D+02 EE= 9.776073988628D+01 Leave Link 502 at Mon Nov 16 10:44:28 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 Mon Nov 16 10:44:28 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: 0.197555390054 ONIOM: gridpoint 2 method: high system: model energy: -230.525930853475 ONIOM: gridpoint 3 method: low system: real energy: 0.124690995116 ONIOM: extrapolated energy = -230.598795248412 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=0.1768) and UGrDif(L=0.1327) is 62.45 degs Angle of Force (L=0.1656) and UGrDif(L=0.1327) is 107.93 degs Angle of Force (L=0.1656) and DerCp (L=0.1768) is 77.36 degs Conical Intersection: SCoef= 1.48963817 EDif= -0.09885963 (' Scaled Projected Gradient of iVec State. ') 0.0174633727 0.0071605056 -0.0164276754 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072940599 -0.0055149325 0.0084196560 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0387697539 0.0547465257 -0.0067216010 -0.0196699292 0.0202404650 -0.0152063072 0.0960563297 -0.0316824281 0.0686656493 -0.0370380103 0.0337653203 0.0045916854 0.0015977259 -0.0016141182 0.0012682983 -0.1203740722 -0.1024808456 0.0121483142 0.0262388630 0.0144557455 -0.0129150997 0.0817260023 0.0104444634 -0.0498173382 -0.0032762969 -0.0015152518 0.0035674654 0.0033398289 0.0019945505 0.0024269528 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 10:44:28 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 -0.017463373 -0.007160506 0.016427675 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 0.007294060 0.005514932 -0.008419656 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.038769754 -0.054746526 0.006721601 32 6 0.019669929 -0.020240465 0.015206307 33 6 -0.096056330 0.031682428 -0.068665649 34 6 0.037038010 -0.033765320 -0.004591685 35 1 -0.001597726 0.001614118 -0.001268298 36 6 0.120374072 0.102480846 -0.012148314 37 1 -0.026238863 -0.014455746 0.012915100 38 6 -0.081726002 -0.010444463 0.049817338 39 1 0.003276297 0.001515252 -0.003567465 40 1 -0.003339829 -0.001994551 -0.002426953 ------------------------------------------------------------------- Cartesian Forces: Max 0.120374072 RMS 0.022241114 Leave Link 716 at Mon Nov 16 10:44:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082753223 RMS 0.012214033 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 --- 0.00088 0.00522 0.00532 0.00551 0.00670 Eigenvalues --- 0.00716 0.00884 0.01093 0.01521 0.01866 Eigenvalues --- 0.01942 0.02034 0.02099 0.02132 0.02386 Eigenvalues --- 0.02783 0.02938 0.03512 0.03614 0.03685 Eigenvalues --- 0.03730 0.03752 0.03884 0.04345 0.04718 Eigenvalues --- 0.04769 0.04802 0.04878 0.04900 0.04971 Eigenvalues --- 0.04980 0.05081 0.05367 0.05570 0.06301 Eigenvalues --- 0.06443 0.06733 0.06981 0.07672 0.08181 Eigenvalues --- 0.08238 0.08286 0.08301 0.08478 0.08538 Eigenvalues --- 0.08594 0.08619 0.08954 0.09319 0.09501 Eigenvalues --- 0.09558 0.11037 0.12117 0.12179 0.12211 Eigenvalues --- 0.12277 0.12485 0.12631 0.13366 0.13657 Eigenvalues --- 0.14103 0.15141 0.15973 0.15994 0.16051 Eigenvalues --- 0.18691 0.19856 0.21301 0.21894 0.21919 Eigenvalues --- 0.21931 0.21978 0.23819 0.24687 0.28011 Eigenvalues --- 0.29788 0.29873 0.30074 0.30403 0.30506 Eigenvalues --- 0.30609 0.30647 0.30759 0.30892 0.31089 Eigenvalues --- 0.31090 0.31093 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 0.34771 0.35292 Eigenvalues --- 0.36444 0.36482 0.36489 0.36489 0.38892 Eigenvalues --- 0.41164 0.43028 0.44783 3.568371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 52.11 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.02872713 RMS(Int)= 0.00097186 Iteration 2 RMS(Cart)= 0.00133259 RMS(Int)= 0.00018730 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00018729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R2 2.12539 -0.00002 0.00000 -0.00002 -0.00002 2.12537 R3 2.87979 0.00518 0.00000 0.00099 0.00083 2.88062 R4 2.79260 0.00039 0.00000 0.00367 0.00365 2.79626 R5 2.12061 -0.00001 0.00000 -0.00001 -0.00001 2.12060 R6 2.12125 0.00000 0.00000 0.00001 0.00001 2.12125 R7 2.87227 0.00847 0.00000 0.00147 0.00135 2.87362 R8 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 R9 2.11957 0.00001 0.00000 0.00001 0.00001 2.11958 R10 2.86643 0.00501 0.00000 0.00105 0.00098 2.86741 R11 2.12290 -0.00914 0.00000 -0.00130 -0.00106 2.12184 R12 2.11989 0.00000 0.00000 0.00000 0.00000 2.11990 R13 2.86508 -0.00066 0.00000 -0.00022 -0.00011 2.86497 R14 3.05854 -0.01179 0.00000 -0.00707 -0.00678 3.05177 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R16 2.12001 -0.00002 0.00000 -0.00002 -0.00002 2.11999 R17 2.87167 0.00369 0.00000 0.00051 0.00049 2.87216 R18 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R19 2.12009 0.00002 0.00000 0.00002 0.00002 2.12012 R20 2.86656 0.00491 0.00000 0.00058 0.00051 2.86707 R21 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R22 2.11986 -0.00001 0.00000 -0.00001 -0.00001 2.11985 R23 2.86548 0.00420 0.00000 0.00051 0.00043 2.86591 R24 2.11953 -0.00001 0.00000 -0.00001 -0.00001 2.11952 R25 2.12106 0.00001 0.00000 0.00002 0.00002 2.12108 R26 2.87053 0.00484 0.00000 0.00054 0.00046 2.87099 R27 2.12061 0.00000 0.00000 -0.00001 -0.00001 2.12061 R28 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87843 0.00220 0.00000 0.00024 0.00011 2.87854 R30 2.12544 0.00001 0.00000 0.00001 0.00001 2.12546 R31 2.12401 -0.00001 0.00000 -0.00001 -0.00001 2.12400 R32 2.78848 -0.00004 0.00000 0.00167 0.00166 2.79014 R33 2.65092 -0.00975 0.00000 -0.00059 -0.00041 2.65051 R34 2.74075 0.08003 0.00000 0.04441 0.04426 2.78501 R35 2.68405 -0.00457 0.00000 0.02408 0.02434 2.70839 R36 2.03143 -0.00238 0.00000 -0.00091 -0.00091 2.03053 R37 3.21879 -0.06149 0.00000 -0.09670 -0.09655 3.12224 R38 2.03145 -0.00467 0.00000 -0.00097 -0.00097 2.03048 R39 2.68562 0.06149 0.00000 0.01711 0.01716 2.70278 R40 2.03249 -0.00020 0.00000 -0.00039 -0.00039 2.03210 R41 2.76538 0.08275 0.00000 0.05672 0.05641 2.82178 R42 2.03412 0.00076 0.00000 0.00045 0.00045 2.03457 A1 1.86761 -0.00108 0.00000 0.00036 0.00032 1.86794 A2 1.89737 -0.00035 0.00000 -0.00087 -0.00078 1.89659 A3 1.92035 0.00298 0.00000 -0.00076 -0.00069 1.91966 A4 1.89495 0.00511 0.00000 0.00189 0.00195 1.89690 A5 1.91665 0.00207 0.00000 0.00200 0.00208 1.91874 A6 1.96417 -0.00839 0.00000 -0.00247 -0.00273 1.96144 A7 1.90362 0.00055 0.00000 0.00040 0.00042 1.90405 A8 1.87893 -0.00038 0.00000 -0.00061 -0.00050 1.87843 A9 1.98985 -0.00025 0.00000 0.00077 0.00056 1.99041 A10 1.86997 -0.00003 0.00000 -0.00020 -0.00023 1.86974 A11 1.91300 0.00042 0.00000 -0.00048 -0.00043 1.91258 A12 1.90453 -0.00031 0.00000 0.00006 0.00013 1.90466 A13 1.91092 -0.00287 0.00000 -0.00011 -0.00004 1.91088 A14 1.90985 -0.00134 0.00000 -0.00023 -0.00020 1.90965 A15 1.95535 0.00714 0.00000 0.00110 0.00094 1.95629 A16 1.87038 0.00110 0.00000 -0.00025 -0.00027 1.87011 A17 1.91311 -0.00164 0.00000 0.00045 0.00046 1.91357 A18 1.90225 -0.00265 0.00000 -0.00104 -0.00094 1.90131 A19 1.89844 0.00170 0.00000 0.00145 0.00137 1.89981 A20 1.91119 -0.00276 0.00000 0.00033 0.00037 1.91156 A21 1.97709 0.00954 0.00000 0.00309 0.00297 1.98006 A22 1.86450 0.00126 0.00000 -0.00050 -0.00051 1.86399 A23 1.89970 -0.00895 0.00000 -0.00478 -0.00460 1.89511 A24 1.90950 -0.00125 0.00000 0.00018 0.00017 1.90967 A25 1.90954 0.00113 0.00000 0.00029 0.00025 1.90979 A26 1.92525 0.00375 0.00000 0.00094 0.00088 1.92613 A27 1.94196 -0.00824 0.00000 -0.00255 -0.00239 1.93957 A28 1.86799 -0.00127 0.00000 0.00046 0.00049 1.86848 A29 1.91025 0.00386 0.00000 0.00085 0.00077 1.91102 A30 1.90733 0.00108 0.00000 0.00015 0.00013 1.90745 A31 1.90952 0.00083 0.00000 0.00048 0.00049 1.91001 A32 1.90601 -0.00177 0.00000 -0.00052 -0.00054 1.90547 A33 1.94791 0.00161 0.00000 0.00036 0.00038 1.94829 A34 1.86675 0.00025 0.00000 -0.00010 -0.00010 1.86666 A35 1.90824 -0.00176 0.00000 -0.00035 -0.00035 1.90788 A36 1.92359 0.00079 0.00000 0.00011 0.00010 1.92369 A37 1.91102 -0.00018 0.00000 0.00064 0.00065 1.91167 A38 1.90667 -0.00316 0.00000 -0.00105 -0.00096 1.90570 A39 1.97285 0.00565 0.00000 0.00107 0.00090 1.97375 A40 1.86509 0.00087 0.00000 -0.00019 -0.00021 1.86488 A41 1.89521 -0.00296 0.00000 -0.00034 -0.00030 1.89491 A42 1.90990 -0.00044 0.00000 -0.00019 -0.00012 1.90978 A43 1.90318 0.00085 0.00000 -0.00038 -0.00034 1.90285 A44 1.91319 -0.00144 0.00000 0.00040 0.00033 1.91352 A45 1.95388 0.00103 0.00000 0.00018 0.00024 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0.00124 0.00000 0.00570 0.00573 -0.48045 D61 -1.13653 0.00150 0.00000 0.01044 0.01040 -1.12613 D62 0.90664 0.00136 0.00000 0.01043 0.01038 0.91702 D63 3.03388 0.00252 0.00000 0.01210 0.01197 3.04585 D64 3.02248 0.00011 0.00000 0.00917 0.00920 3.03168 D65 -1.21754 -0.00003 0.00000 0.00915 0.00918 -1.20836 D66 0.90970 0.00113 0.00000 0.01083 0.01077 0.92047 D67 0.99259 0.00098 0.00000 0.00968 0.00969 1.00228 D68 3.03576 0.00083 0.00000 0.00967 0.00967 3.04543 D69 -1.12018 0.00199 0.00000 0.01134 0.01126 -1.10893 D70 0.43699 0.00112 0.00000 0.00031 0.00036 0.43735 D71 2.47860 0.00021 0.00000 -0.00062 -0.00048 2.47811 D72 -1.70066 0.00211 0.00000 0.00039 0.00053 -1.70013 D73 -1.67334 0.00060 0.00000 0.00149 0.00144 -1.67191 D74 0.36826 -0.00031 0.00000 0.00056 0.00059 0.36886 D75 2.47220 0.00160 0.00000 0.00157 0.00160 2.47380 D76 2.56410 0.00079 0.00000 0.00164 0.00160 2.56570 D77 -1.67748 -0.00013 0.00000 0.00071 0.00075 -1.67672 D78 0.42646 0.00178 0.00000 0.00172 0.00176 0.42822 D79 3.07964 -0.00172 0.00000 -0.00367 -0.00366 3.07598 D80 -1.17913 -0.00006 0.00000 -0.00344 -0.00337 -1.18250 D81 0.96157 -0.00040 0.00000 -0.00249 -0.00246 0.95912 D82 0.93588 -0.00124 0.00000 -0.00362 -0.00358 0.93230 D83 2.96029 0.00042 0.00000 -0.00339 -0.00329 2.95700 D84 -1.18219 0.00008 0.00000 -0.00244 -0.00237 -1.18456 D85 -1.08598 -0.00038 0.00000 -0.00262 -0.00266 -1.08864 D86 0.93844 0.00128 0.00000 -0.00240 -0.00237 0.93606 D87 3.07914 0.00095 0.00000 -0.00144 -0.00146 3.07768 D88 1.10782 -0.00219 0.00000 -0.01353 -0.01349 1.09434 D89 -1.95458 -0.00143 0.00000 -0.00140 -0.00114 -1.95573 D90 -0.99735 0.00005 0.00000 -0.01211 -0.01211 -1.00945 D91 2.22343 0.00081 0.00000 0.00003 0.00024 2.22367 D92 -3.04661 -0.00207 0.00000 -0.01221 -0.01229 -3.05890 D93 0.17416 -0.00131 0.00000 -0.00008 0.00005 0.17422 D94 -3.01509 -0.01332 0.00000 -0.00316 -0.00352 -3.01861 D95 0.10413 -0.00176 0.00000 0.01135 0.01098 0.11512 D96 0.04905 -0.01475 0.00000 -0.01468 -0.01517 0.03388 D97 -3.11492 -0.00319 0.00000 -0.00017 -0.00066 -3.11558 D98 2.39494 -0.03998 0.00000 -0.05923 -0.05934 2.33560 D99 -0.29285 -0.02382 0.00000 -0.11187 -0.11229 -0.40514 D100 -0.66905 -0.03855 0.00000 -0.04765 -0.04762 -0.71667 D101 2.92635 -0.02238 0.00000 -0.10029 -0.10057 2.82578 D102 0.03744 0.00794 0.00000 0.02195 0.02145 0.05889 D103 3.12809 0.01196 0.00000 0.01831 0.01797 -3.13712 D104 -3.08173 -0.00366 0.00000 0.00742 0.00691 -3.07482 D105 0.00892 0.00035 0.00000 0.00378 0.00344 0.01236 D106 1.13379 0.03156 0.00000 0.06826 0.06807 1.20186 D107 -2.99508 0.00406 0.00000 0.04292 0.04300 -2.95208 D108 -2.45134 0.02058 0.00000 0.12617 0.12569 -2.32564 D109 -0.29702 -0.00692 0.00000 0.10084 0.10062 -0.19640 D110 3.02242 0.01266 0.00000 0.00141 0.00143 3.02385 D111 0.63783 0.01641 0.00000 -0.00596 -0.00632 0.63150 D112 -0.06798 0.00864 0.00000 0.00512 0.00497 -0.06301 D113 -2.45257 0.01239 0.00000 -0.00225 -0.00278 -2.45535 D114 2.71931 -0.02386 0.00000 -0.04173 -0.04179 2.67752 D115 -1.10826 -0.03309 0.00000 -0.04492 -0.04492 -1.15318 D116 0.67434 0.00420 0.00000 -0.01233 -0.01237 0.66197 D117 3.12996 -0.00503 0.00000 -0.01552 -0.01550 3.11446 Item Value Threshold Converged? Maximum Force 0.082753 0.000450 NO RMS Force 0.012214 0.000300 NO Maximum Displacement 0.243022 0.001800 NO RMS Displacement 0.028662 0.001200 NO Predicted change in Energy=-3.459683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 10:44:31 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 -0.418715 1.603038 1.785727 2 1 0 -0.551030 0.530578 1.476305 3 1 0 -1.369334 1.917695 2.297839 4 6 0 -0.234139 2.452825 0.533746 5 1 0 -0.304759 3.537500 0.812621 6 1 0 -1.091721 2.232351 -0.156177 7 6 0 1.073491 2.199286 -0.199878 8 1 0 1.458241 1.178132 0.062769 9 1 0 0.888243 2.208485 -1.306069 10 6 0 2.125234 3.241458 0.131956 11 1 0 2.197709 3.341179 1.248000 12 1 0 1.800808 4.240289 -0.262405 13 6 0 3.499595 2.906509 -0.413409 14 1 0 3.610508 3.344711 -1.439754 15 1 0 3.619010 1.795687 -0.515230 16 6 0 4.594715 3.448432 0.490507 17 1 0 5.536173 3.583606 -0.103684 18 1 0 4.295428 4.462961 0.864481 19 6 0 4.867325 2.518629 1.657985 20 1 0 3.935187 1.938732 1.902418 21 1 0 5.647045 1.769752 1.358646 22 6 0 5.322856 3.249332 2.906411 23 1 0 6.312730 3.736439 2.704273 24 1 0 4.594479 4.067373 3.151600 25 6 0 5.459739 2.312827 4.094845 26 1 0 5.645197 1.267881 3.730191 27 1 0 6.355941 2.614754 4.699552 28 6 0 4.254143 2.303878 5.025852 29 1 0 4.432014 1.532287 5.824637 30 1 0 4.182330 3.299653 5.542175 31 6 0 2.992639 2.002688 4.320241 32 6 0 2.806519 0.767082 3.683146 33 6 0 1.945981 3.029134 4.168925 34 6 0 1.618577 0.622148 2.894534 35 1 0 3.524136 -0.027112 3.777222 36 6 0 1.386143 3.055603 2.614670 37 1 0 1.837004 3.882499 4.812667 38 6 0 0.721651 1.722619 2.721047 39 1 0 1.430348 -0.308831 2.390344 40 1 0 0.765954 3.921494 2.457283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124019 0.000000 3 H 1.124697 1.807936 0.000000 4 C 1.524356 2.164224 2.164961 0.000000 5 H 2.168424 3.089126 2.441918 1.122176 0.000000 6 H 2.149410 2.419375 2.489634 1.122519 1.805904 7 C 2.554372 2.869363 3.505036 1.520652 2.171530 8 H 2.583040 2.540587 3.679358 2.170440 3.039254 9 H 3.410852 3.553658 4.262555 2.168955 2.770990 10 C 3.448341 4.039621 4.319191 2.519925 2.540829 11 H 3.186842 3.937914 3.981491 2.685744 2.547635 12 H 4.009517 4.724004 4.690320 2.823101 2.466376 13 C 4.678503 5.061979 5.659955 3.878621 4.046531 14 H 5.447182 5.808713 6.387864 4.412650 4.521026 15 H 4.651316 4.791237 5.728161 4.047090 4.493669 16 C 5.497050 5.997030 6.417125 4.930612 4.910859 17 H 6.553871 6.990808 7.498574 5.914515 5.912549 18 H 5.590259 6.271054 6.373573 4.966589 4.692642 19 C 5.366269 5.774420 6.298130 5.224287 5.338838 20 H 4.368384 4.721294 5.319281 4.418239 4.660565 21 H 6.083062 6.321830 7.080505 5.977907 6.232740 22 C 6.077158 6.628677 6.850476 6.094600 6.011410 23 H 7.120919 7.674416 7.904880 7.015721 6.885426 24 H 5.750711 6.464658 6.396647 5.724987 5.454734 25 C 6.355474 6.794300 7.072595 6.717237 6.745536 26 H 6.376857 6.634520 7.188709 6.796171 7.004667 27 H 7.443784 7.901859 8.119975 7.798033 7.766893 28 C 5.729327 6.231659 6.262163 6.351840 6.329038 29 H 6.312477 6.688957 6.800182 7.114344 7.181796 30 H 6.177299 6.826696 6.576968 6.731024 6.523743 31 C 4.268585 4.776261 4.808756 4.995224 5.052908 32 C 3.834209 4.024826 4.547608 4.691060 5.059168 33 C 3.647625 4.441627 3.965800 4.277801 4.072965 34 C 2.518364 2.593638 3.310906 3.515288 4.066062 35 H 4.708452 4.712985 5.469635 5.549311 6.012966 36 C 2.460610 3.379980 2.997978 2.705346 2.517688 37 H 4.409827 5.298055 4.523872 4.964147 4.550444 38 C 1.479716 2.142443 2.142284 2.496201 2.826552 39 H 2.727607 2.337934 3.578295 3.720781 4.504893 40 H 2.688804 3.767635 2.932591 2.618620 1.999698 6 7 8 9 10 6 H 0.000000 7 C 2.165905 0.000000 8 H 2.767964 1.122395 0.000000 9 H 2.289777 1.121633 1.805614 0.000000 10 C 3.383802 1.517366 2.169558 2.159884 0.000000 11 H 3.744538 2.159661 2.574948 3.085607 1.122831 12 H 3.522758 2.167624 3.098370 2.459723 1.121801 13 C 4.647671 2.536088 2.716829 2.846619 1.516074 14 H 4.999587 3.047252 3.403511 2.952898 2.164942 15 H 4.744532 2.596537 2.320426 2.872789 2.177262 16 C 5.850864 3.799476 3.895471 4.301522 2.503943 17 H 6.764439 4.673449 4.737461 4.993991 3.436146 18 H 5.919353 4.078966 4.413895 4.626322 2.595843 19 C 6.235653 4.236367 3.995434 4.971408 3.220296 20 H 5.440022 3.560456 3.177748 4.432948 2.847378 21 H 6.922403 4.850865 4.424409 5.471690 4.009219 22 C 7.180563 5.367376 5.226032 6.204365 4.233491 23 H 8.079007 6.184380 6.090036 6.916831 4.939326 24 H 6.829463 5.207640 5.265414 6.087896 3.987174 25 C 7.810205 6.139764 5.792854 7.076676 5.261726 26 H 7.837099 6.100283 5.566744 6.991228 5.406703 27 H 8.898989 7.216738 6.895731 8.131929 6.257361 28 C 7.445590 6.118475 5.806597 7.171584 5.418628 29 H 8.171406 6.929599 6.493680 7.991404 6.375665 30 H 7.837472 6.621696 6.476527 7.677246 5.788393 31 C 6.064080 4.914596 4.600037 6.010508 4.452940 32 C 5.664247 4.486922 3.885093 5.536217 4.381510 33 C 5.344998 4.531702 4.530410 5.636297 4.046521 34 C 4.386948 3.515660 2.890280 4.549167 3.840484 35 H 6.471704 5.174924 4.417884 6.147006 5.091998 36 C 3.807249 2.958498 3.168958 4.041994 2.597050 37 H 5.999152 5.342449 5.478922 6.414156 4.733187 38 C 3.438977 2.980403 2.811667 4.059739 3.313655 39 H 4.393542 3.623154 2.762145 4.504911 4.264708 40 H 3.624132 3.181365 3.706615 4.136687 2.777991 11 12 13 14 15 11 H 0.000000 12 H 1.802014 0.000000 13 C 2.155023 2.165098 0.000000 14 H 3.036451 2.337355 1.121475 0.000000 15 H 2.741828 3.057100 1.121853 1.803965 0.000000 16 C 2.516135 2.999972 1.519879 2.169177 2.166812 17 H 3.609870 3.795969 2.168419 2.355916 2.653590 18 H 2.409544 2.746376 2.165385 2.651245 3.078229 19 C 2.823388 4.006936 2.512331 3.443543 2.608409 20 H 2.326790 3.813031 2.547428 3.640372 2.442428 21 H 3.792037 4.850247 3.007314 3.802502 2.761342 22 C 3.539110 4.840270 3.803027 4.672300 4.089474 23 H 4.382962 5.423328 4.280473 4.962702 4.624700 24 H 3.145721 4.414740 3.905850 4.750892 4.422414 25 C 4.450042 6.007372 4.951664 5.925895 4.990843 26 H 4.727051 6.289305 4.945516 5.931401 4.733668 27 H 5.452687 6.929114 5.863975 6.764712 5.946059 28 C 4.424599 6.142818 5.524316 6.580400 5.600469 29 H 5.404610 7.163003 6.455316 7.532007 6.397208 30 H 4.730791 6.344257 6.007468 7.005451 6.266690 31 C 3.444145 5.237172 4.845755 5.946456 4.880264 32 C 3.595352 5.351822 4.673249 5.790913 4.398241 33 C 2.948312 4.596158 4.840097 5.858970 5.124620 34 C 3.231037 4.805249 4.438358 5.492375 4.123762 35 H 4.416080 6.123657 5.115479 6.212366 4.664413 36 C 1.614925 3.138948 3.695697 4.633546 4.045907 37 H 3.623532 5.087797 5.570335 6.521296 5.993064 38 C 2.639763 4.050214 4.352399 5.318735 4.344366 39 H 3.900816 5.279092 4.741437 5.724606 4.202570 40 H 1.961900 2.927330 4.091926 4.859122 4.636250 16 17 18 19 20 16 C 0.000000 17 H 1.121463 0.000000 18 H 1.121917 1.802791 0.000000 19 C 1.517187 2.164489 2.176498 0.000000 20 H 2.169716 3.048477 2.752965 1.124681 0.000000 21 H 2.163106 2.332545 3.053594 1.121777 1.804078 22 C 2.531091 3.036102 2.588046 1.516576 2.156686 23 H 2.816963 2.917365 2.825275 2.160319 3.086654 24 H 2.732125 3.423112 2.340264 2.168857 2.554650 25 C 3.876741 4.387296 4.051413 2.516266 2.696468 26 H 4.043991 4.480297 4.499189 2.542340 2.591317 27 H 4.638211 4.968075 4.729625 3.387676 3.760454 28 C 4.689920 5.439986 4.688321 3.429962 3.160839 29 H 5.670188 6.369621 5.762869 4.303877 3.974397 30 H 5.070655 5.812852 4.821504 4.020715 3.893715 31 C 4.395872 5.342283 4.437621 3.296703 2.595835 32 C 4.536543 5.451962 4.880700 3.378773 2.411979 33 C 4.552183 5.608219 4.300595 3.885832 3.206708 34 C 4.756535 5.753877 5.102792 3.959804 2.843302 35 H 4.901841 5.669833 5.407375 3.574369 2.747434 36 C 3.867987 4.989087 3.675291 3.649961 2.872688 37 H 5.145333 6.159846 4.687105 4.582030 4.080460 38 C 4.791071 5.884046 4.871159 4.353199 3.323202 39 H 5.266842 6.182964 5.771216 4.510398 3.400564 40 H 4.330289 5.424731 3.909909 4.407737 3.779320 21 22 23 24 25 21 H 0.000000 22 C 2.165601 0.000000 23 H 2.474208 1.121599 0.000000 24 H 3.098651 1.122427 1.806102 0.000000 25 C 2.795853 1.519261 2.165169 2.171824 0.000000 26 H 2.424067 2.169946 2.755338 3.045641 1.122176 27 H 3.518269 2.164558 2.289363 2.758442 1.122501 28 C 3.959024 2.555007 3.417564 2.595874 1.523259 29 H 4.634411 3.501126 4.258175 3.687571 2.158157 30 H 4.689126 2.872383 3.575342 2.544427 2.168032 31 C 3.983865 2.997157 4.079247 2.862611 2.496713 32 C 3.804896 3.618954 4.697743 3.790944 3.098128 33 C 4.814726 3.611885 4.659827 3.021165 3.586793 34 C 4.461446 4.541356 5.636495 4.559786 4.365050 35 H 3.685780 3.837810 4.805392 4.278066 3.053319 36 C 4.624532 3.952259 4.974217 3.406669 4.397365 37 H 5.559710 4.023167 4.949625 3.224437 4.012898 38 C 5.110564 4.851422 5.942719 4.547752 4.968415 39 H 4.813050 5.298912 6.348261 5.453660 5.100432 40 H 5.446287 4.628052 5.555355 3.893708 5.225039 26 27 28 29 30 26 H 0.000000 27 H 1.805239 0.000000 28 C 2.164962 2.149575 0.000000 29 H 2.434837 2.477711 1.124744 0.000000 30 H 3.090528 2.429750 1.123973 1.807128 0.000000 31 C 2.814990 3.439521 1.476481 2.134545 2.142570 32 C 2.882898 4.128604 2.502043 2.795310 3.429689 33 C 4.120522 4.461057 2.566697 3.341002 2.638230 34 C 4.162807 5.447127 3.783773 4.162845 4.555422 35 H 2.485582 3.981114 2.743265 2.729080 3.823042 36 C 4.751829 5.407400 3.821559 4.679926 4.055676 37 H 4.744504 4.694760 2.894832 3.644401 2.524371 38 C 5.046431 6.037848 4.257756 4.841001 4.735198 39 H 4.695335 6.175862 4.663258 4.918748 5.525270 40 H 5.698154 6.163059 4.624034 5.521537 4.644875 31 32 33 34 35 31 C 0.000000 32 C 1.402588 0.000000 33 C 1.473764 2.468479 0.000000 34 C 2.413830 1.433220 2.743146 0.000000 35 H 2.167360 1.074509 3.461885 2.198143 0.000000 36 C 2.568741 2.897661 1.652219 2.460499 3.927554 37 H 2.260899 3.452767 1.074482 3.789041 4.382194 38 C 2.791638 2.487038 2.302676 1.430248 3.468572 39 H 3.392400 2.173195 3.817229 1.075342 2.527202 40 H 3.480022 3.951830 2.262407 3.435671 4.994126 36 37 38 39 40 36 C 0.000000 37 H 2.391280 0.000000 38 C 1.493222 3.206862 0.000000 39 H 3.372194 4.858010 2.176787 0.000000 40 H 1.076648 2.587759 2.215081 4.282703 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): 0.7312557 0.4809327 0.3365026 Leave Link 202 at Mon Nov 16 10:44:31 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 Mon Nov 16 10:44:31 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= 559.357527804 ECS= 6.340205839 EG= 0.724808596 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.422542239 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 653.8623937475 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 Mon Nov 16 10:44:31 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 Mon Nov 16 10:44:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:44:32 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 Mon Nov 16 10:44:32 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= 0.136062515628169 DIIS: error= 4.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.136062515628169 IErMin= 1 ErrMin= 4.36D-03 ErrMax= 4.36D-03 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-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=8.06D-04 MaxDP=1.51D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.131460054130571 Delta-E= -0.004602461498 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.131460054130571 IErMin= 2 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: -0.545D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D+00 0.153D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=1.37D-02 DE=-4.60D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.130145403430220 Delta-E= -0.001314650700 Rises=F Damp=F DIIS: error= 6.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.130145403430220 IErMin= 3 ErrMin= 6.36D-04 ErrMax= 6.36D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 Coeff-Com: 0.284D+00-0.963D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.282D+00-0.957D+00 0.167D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=7.18D-03 DE=-1.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.129941939589116 Delta-E= -0.000203463841 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.129941939589116 IErMin= 4 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.162D+00 0.579D+00-0.126D+01 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.161D+00 0.577D+00-0.126D+01 0.184D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=3.82D-03 DE=-2.03D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.129879901670620 Delta-E= -0.000062037918 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.129879901670620 IErMin= 5 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 3.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.159D-01-0.605D-01 0.209D+00-0.984D+00 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.159D-01-0.604D-01 0.208D+00-0.983D+00 0.182D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.69D-03 DE=-6.20D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.129855120405523 Delta-E= -0.000024781265 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.129855120405523 IErMin= 6 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-02-0.200D-01 0.628D-01-0.789D-01-0.420D+00 0.145D+01 Coeff: 0.507D-02-0.200D-01 0.628D-01-0.789D-01-0.420D+00 0.145D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=1.22D-03 DE=-2.48D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.129849907489984 Delta-E= -0.000005212916 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.129849907489984 IErMin= 7 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.110D-02 0.349D-02 0.280D-01-0.102D+00-0.229D+00 Coeff-Com: 0.130D+01 Coeff: 0.156D-03-0.110D-02 0.349D-02 0.280D-01-0.102D+00-0.229D+00 Coeff: 0.130D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=4.55D-04 DE=-5.21D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.129849199070463 Delta-E= -0.000000708420 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.129849199070463 IErMin= 8 ErrMin= 7.57D-06 ErrMax= 7.57D-06 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 5.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-03-0.226D-02 0.356D-02 0.131D-03 0.164D-01-0.395D-01 Coeff-Com: -0.238D+00 0.126D+01 Coeff: 0.694D-03-0.226D-02 0.356D-02 0.131D-03 0.164D-01-0.395D-01 Coeff: -0.238D+00 0.126D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=1.06D-04 DE=-7.08D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.129849139090197 Delta-E= -0.000000059980 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.129849139090197 IErMin= 9 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-03 0.160D-02-0.335D-02 0.431D-02-0.477D-02 0.156D-01 Coeff-Com: 0.188D-01-0.405D+00 0.137D+01 Coeff: -0.460D-03 0.160D-02-0.335D-02 0.431D-02-0.477D-02 0.156D-01 Coeff: 0.188D-01-0.405D+00 0.137D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.48D-05 DE=-6.00D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.129849131795709 Delta-E= -0.000000007294 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.129849131795709 IErMin=10 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.360D-03 0.832D-03-0.118D-02 0.164D-02-0.660D-02 Coeff-Com: -0.979D-02 0.159D+00-0.793D+00 0.165D+01 Coeff: 0.102D-03-0.360D-03 0.832D-03-0.118D-02 0.164D-02-0.660D-02 Coeff: -0.979D-02 0.159D+00-0.793D+00 0.165D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=1.97D-05 DE=-7.29D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.129849130508546 Delta-E= -0.000000001287 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.129849130508546 IErMin=11 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-04 0.223D-03-0.444D-03 0.642D-03-0.932D-03 0.227D-02 Coeff-Com: 0.185D-02-0.376D-01 0.216D+00-0.674D+00 0.149D+01 Coeff: -0.668D-04 0.223D-03-0.444D-03 0.642D-03-0.932D-03 0.227D-02 Coeff: 0.185D-02-0.376D-01 0.216D+00-0.674D+00 0.149D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=5.97D-06 DE=-1.29D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.129849130402931 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.129849130402931 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 9.58D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.372D-04 0.776D-04-0.115D-03 0.136D-03-0.342D-03 Coeff-Com: -0.122D-03 0.495D-02-0.283D-01 0.118D+00-0.514D+00 0.142D+01 Coeff: 0.111D-04-0.372D-04 0.776D-04-0.115D-03 0.136D-03-0.342D-03 Coeff: -0.122D-03 0.495D-02-0.283D-01 0.118D+00-0.514D+00 0.142D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=1.40D-06 DE=-1.06D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.129849130391563 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.129849130391563 IErMin=13 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 8.78D-14 BMatP= 9.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-05 0.144D-04-0.282D-04 0.431D-04-0.567D-04 0.110D-03 Coeff-Com: 0.518D-04-0.143D-02 0.808D-02-0.294D-01 0.136D+00-0.601D+00 Coeff-Com: 0.149D+01 Coeff: -0.428D-05 0.144D-04-0.282D-04 0.431D-04-0.567D-04 0.110D-03 Coeff: 0.518D-04-0.143D-02 0.808D-02-0.294D-01 0.136D+00-0.601D+00 Coeff: 0.149D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.41D-07 DE=-1.14D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.129849130391676 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.129849130391563 IErMin=14 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 7.27D-15 BMatP= 8.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-05-0.660D-05 0.128D-04-0.208D-04 0.262D-04-0.399D-04 Coeff-Com: 0.912D-05 0.336D-03-0.217D-02 0.798D-02-0.349D-01 0.174D+00 Coeff-Com: -0.629D+00 0.148D+01 Coeff: 0.196D-05-0.660D-05 0.128D-04-0.208D-04 0.262D-04-0.399D-04 Coeff: 0.912D-05 0.336D-03-0.217D-02 0.798D-02-0.349D-01 0.174D+00 Coeff: -0.629D+00 0.148D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=9.12D-08 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.62D-09 MaxDP=9.12D-08 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.129849130392 A.U. after 15 cycles Convg = 0.5625D-08 -V/T = 1.0009 KE=-1.435015958652D+02 PE=-1.105182470299D+03 EE= 5.949515215468D+02 Leave Link 502 at Mon Nov 16 10:44:32 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 Mon Nov 16 10:44:32 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 Mon Nov 16 10:44:33 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 197.8933531377 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 Mon Nov 16 10:44:33 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 2.256D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 10:44:33 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:44:33 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= -230.899455610336 Leave Link 401 at Mon Nov 16 10:44:34 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 Mon Nov 16 10:44:36 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 -0.000671 CU -0.001347 UV -0.000703 TOTAL -230.528385 ITN= 1 MaxIt= 64 E= -230.5256641267 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5294763052 DE=-3.81D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5303492251 DE=-8.73D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5306452515 DE=-2.96D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5307968627 DE=-1.52D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5308811697 DE=-8.43D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5309258577 DE=-4.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5309513628 DE=-2.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5309665166 DE=-1.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5309755756 DE=-9.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5309810668 DE=-5.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5309844108 DE=-3.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5309864613 DE=-2.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5309877233 DE=-1.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5309885038 DE=-7.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5309889882 DE=-4.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5309892902 DE=-3.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5309894793 DE=-1.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5309895981 DE=-1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5309896732 DE=-7.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5309897209 DE=-4.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5309897513 DE=-3.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5309897708 DE=-1.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5309897834 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5309897915 DE=-8.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6157709262 ( 1) 0.8508339 ( 14)-0.2433346 ( 11)-0.1945169 ( 13) 0.1846476 ( 5)-0.1470530 ( 47) 0.1294691 ( 17) 0.1203040 ( 20) 0.1012924 ( 52)-0.1000272 ( 22)-0.0958889 ( 4)-0.0831300 ( 101)-0.0760696 ( 67) 0.0701310 ( 7)-0.0640206 ( 58)-0.0550785 ( 31)-0.0500992 ( 125) 0.0468462 ( 41) 0.0462788 ( 28)-0.0446498 ( 6) 0.0431399 ( 73) 0.0428578 ( 80) 0.0416809 ( 59) 0.0403897 ( 69)-0.0373309 ( 29)-0.0349992 ( 123)-0.0349098 ( 32)-0.0342586 ( 64)-0.0315842 ( 88)-0.0306894 ( 3)-0.0290516 ( 36)-0.0288458 ( 158) 0.0279426 ( 37)-0.0277821 ( 162) 0.0265192 ( 160)-0.0247818 ( 30) 0.0240070 ( 57) 0.0232002 ( 65) 0.0212578 ( 9)-0.0202393 ( 40)-0.0200437 ( 132)-0.0198773 ( 60)-0.0184530 ( 91)-0.0180178 ( 2) 0.0176267 ( 95) 0.0175778 ( 78) 0.0171040 ( 115)-0.0167939 ( 129) 0.0167030 ( 10)-0.0161547 ( 55) 0.0161325 ( ( 2) EIGENVALUE -230.5309897968 ( 9) 0.7434455 ( 2) 0.3135196 ( 22) 0.2767184 ( 7)-0.1932062 ( 20) 0.1743033 ( 6)-0.1350895 ( 64)-0.1271601 ( 5)-0.1202084 ( 38) 0.1169638 ( 4) 0.1077443 ( 21)-0.1051419 ( 23)-0.1007530 ( 33) 0.0858088 ( 19)-0.0804764 ( 45) 0.0774188 ( 8)-0.0769688 ( 53) 0.0697055 ( 68)-0.0696075 ( 36) 0.0665043 ( 13)-0.0616631 ( 152)-0.0606224 ( 131) 0.0595125 ( 96) 0.0568948 ( 78) 0.0506825 ( 109) 0.0493084 ( 81) 0.0492113 ( 44) 0.0490449 ( 15)-0.0488785 ( 26)-0.0454339 ( 77) 0.0401866 ( 18)-0.0393980 ( 79)-0.0393272 ( 31) 0.0384504 ( 56)-0.0383739 ( 106)-0.0382250 ( 75)-0.0366946 ( 66) 0.0366635 ( 11)-0.0352198 ( 48)-0.0347610 ( 95)-0.0328514 ( 105) 0.0326860 ( 100) 0.0325128 ( 70)-0.0323107 ( 166)-0.0321530 ( 90)-0.0317225 ( 108)-0.0314813 ( 51)-0.0308340 ( 142)-0.0281203 ( 154)-0.0267430 ( 46)-0.0265765 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188102D+01 2 0.491459D-02 0.112952D+01 3 -0.207070D-01 -0.741548D-01 0.159795D+01 4 -0.472018D-02 -0.173562D+00 -0.438923D-01 0.345936D+00 5 0.337343D-01 -0.282511D-01 0.271636D+00 0.538332D-01 0.929686D+00 6 -0.118429D-01 -0.960568D-02 0.543114D-01 -0.325170D-02 0.315154D-01 6 6 0.115896D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192755D+01 2 -0.491496D-02 0.177379D+01 3 0.207070D-01 0.741541D-01 0.174262D+01 4 0.472029D-02 0.173561D+00 0.438928D-01 0.207854D+00 5 -0.337344D-01 0.282520D-01 -0.271635D+00 -0.538330D-01 0.274907D+00 6 0.118429D-01 0.960581D-02 -0.543114D-01 0.325203D-02 -0.315154D-01 6 6 0.732801D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190428D+01 2 -0.184638D-06 0.145165D+01 3 -0.159353D-07 -0.339217D-06 0.167028D+01 4 0.539826D-07 -0.139576D-06 0.221633D-06 0.276895D+00 5 -0.288633D-07 0.435703D-06 0.140157D-06 0.926974D-07 0.602296D+00 6 0.564084D-08 0.624487D-07 0.288676D-08 0.164083D-06 0.830370D-10 6 6 0.945879D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 10:50:09 2009, MaxMem= 104857600 cpu: 332.5 (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 Mon Nov 16 10:50:09 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 Mon Nov 16 10:50:10 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= -0.0847811 Derivative Coupling 0.0021741854 0.0015496065 -0.0014421792 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020421802 0.0027393202 -0.0055894054 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0169539158 -0.0643490153 -0.0133983083 0.0366690432 0.0383060778 0.0413052876 -0.0426765322 0.0288066108 -0.0332866264 -0.0606177272 0.0315000810 -0.0307569389 0.0011665554 0.0009746050 -0.0000973119 0.0336550361 0.0418967573 0.0240282134 -0.0004775360 -0.0019314067 0.0037409432 0.0138736790 -0.0779369549 0.0075171180 -0.0031335329 -0.0025767207 0.0049483698 0.0003707332 0.0010210390 0.0030308382 Unscaled Gradient Difference 0.0063364048 -0.0037876493 -0.0107776191 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0038195419 -0.0034858610 0.0091271593 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0172010356 0.0160533808 -0.0024153283 -0.0041560064 0.0127086828 -0.0056396669 0.0434390673 0.0001910125 -0.0119469992 -0.0204240870 0.0140829260 0.0020119325 0.0005498072 -0.0002575746 -0.0001504166 -0.0463002346 -0.0355373566 0.0665699968 0.0131638354 0.0080823313 -0.0048558016 0.0311911626 -0.0074303874 -0.0444162328 -0.0037175300 -0.0018001875 0.0046890759 0.0009381583 0.0011806831 -0.0021960999 Gradient of iOther State 0.0076987659 0.0163655929 0.0024912373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029473369 0.0033138484 -0.0183356519 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0331010305 -0.0211722070 -0.0017271485 0.0245710752 -0.0164931230 0.0202521789 -0.0506808268 0.0031032372 0.0946668200 -0.0052780327 0.0038863250 -0.0199756079 0.0000169467 -0.0005275486 0.0025632987 0.0448791744 0.0399836217 -0.1742399528 -0.0142480972 -0.0062690849 0.0037931282 -0.0503618392 -0.0238530001 0.0856650470 0.0069454537 0.0029574800 -0.0080856842 0.0004090126 -0.0012951415 0.0129323351 Gradient of iVec State. 0.0140351707 0.0125779436 -0.0082863818 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008722049 -0.0001720127 -0.0092084926 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0158999949 -0.0051188263 -0.0041424768 0.0204150688 -0.0037844402 0.0146125121 -0.0072417595 0.0032942497 0.0827198208 -0.0257021197 0.0179692509 -0.0179636754 0.0005667539 -0.0007851232 0.0024128821 -0.0014210603 0.0044462652 -0.1076699561 -0.0010842618 0.0018132464 -0.0010626734 -0.0191706766 -0.0312833875 0.0412488142 0.0032279237 0.0011572924 -0.0033966083 0.0013471709 -0.0001144584 0.0107362352 The angle between DerCp and UGrDif has cos=-0.090 and it is: 1.661 rad or : 95.14 degrees. The length**2 of DerCp is:0.0284 and GrDif is:0.0148 But the length of DerCp is:0.1686 and GrDif is:0.1219 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1686) and UGrDif(L=0.1219) is 95.14 degs Angle of Force (L=0.1565) and UGrDif(L=0.1219) is 123.69 degs Angle of Force (L=0.1565) and DerCp (L=0.1686) is 84.93 degs Projected Gradient of iVec State. 0.0184412840 0.0098412612 -0.0158622184 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0036492459 -0.0027380626 -0.0025468718 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031136847 0.0085666271 -0.0053681344 0.0161495433 0.0038269883 0.0091295073 0.0250434702 0.0023892546 0.0754662289 -0.0379685063 0.0267990662 -0.0154291103 0.0009137592 -0.0010026151 0.0023099379 -0.0354055356 -0.0222183330 -0.0614223565 0.0082497504 0.0076032975 -0.0046344734 0.0024040529 -0.0337280354 0.0095415710 0.0007099732 -0.0000237557 -0.0002565739 0.0019977701 0.0006843069 0.0090724935 Projected Ivec Gradient: RMS= 0.01187 MAX= 0.07547 Leave Link 1003 at Mon Nov 16 10:51:32 2009, MaxMem= 104857600 cpu: 81.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.107669956 RMS 0.014282060 Leave Link 716 at Mon Nov 16 10:51:32 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 10:51:33 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= 84.587011314 ECS= 2.049991343 EG= 0.220113504 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.857116162 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 118.1415379963 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 Mon Nov 16 10:51:36 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 Mon Nov 16 10:51:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:51:36 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 Mon Nov 16 10:51:37 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= 0.209407787995630 DIIS: error= 4.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.209407787995630 IErMin= 1 ErrMin= 4.42D-03 ErrMax= 4.42D-03 EMaxC= 1.00D-01 BMatC= 9.57D-04 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-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=2.20D-03 MaxDP=1.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.205517995454741 Delta-E= -0.003889792541 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.205517995454741 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: -0.569D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D+00 0.156D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=1.47D-02 DE=-3.89D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.204286342478568 Delta-E= -0.001231652976 Rises=F Damp=F DIIS: error= 6.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.204286342478568 IErMin= 3 ErrMin= 6.38D-04 ErrMax= 6.38D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03 Coeff-Com: 0.330D+00-0.108D+01 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.328D+00-0.108D+01 0.175D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.81D-04 MaxDP=8.07D-03 DE=-1.23D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.204061407644929 Delta-E= -0.000224934834 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.204061407644929 IErMin= 4 ErrMin= 2.46D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.338D+00 0.114D+01-0.213D+01 0.233D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.337D+00 0.114D+01-0.212D+01 0.232D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.23D-04 MaxDP=5.04D-03 DE=-2.25D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.203983137297541 Delta-E= -0.000078270347 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.203983137297541 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 3.40D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.870D-01-0.305D+00 0.656D+00-0.125D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.869D-01-0.305D+00 0.655D+00-0.125D+01 0.181D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=2.62D-03 DE=-7.83D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.203964489940873 Delta-E= -0.000018647357 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.203964489940873 IErMin= 6 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.277D-01-0.841D-01 0.333D+00-0.100D+01 0.173D+01 Coeff: -0.682D-02 0.277D-01-0.841D-01 0.333D+00-0.100D+01 0.173D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=9.09D-04 DE=-1.86D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.203962208733273 Delta-E= -0.000002281208 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.203962208733273 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-02 0.215D-01-0.328D-01-0.109D-01 0.218D+00-0.661D+00 Coeff-Com: 0.147D+01 Coeff: -0.675D-02 0.215D-01-0.328D-01-0.109D-01 0.218D+00-0.661D+00 Coeff: 0.147D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=1.55D-04 DE=-2.28D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.203962094574649 Delta-E= -0.000000114159 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.203962094574649 IErMin= 8 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 9.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.797D-02 0.118D-01 0.563D-02-0.932D-01 0.297D+00 Coeff-Com: -0.880D+00 0.166D+01 Coeff: 0.253D-02-0.797D-02 0.118D-01 0.563D-02-0.932D-01 0.297D+00 Coeff: -0.880D+00 0.166D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.27D-06 MaxDP=5.52D-05 DE=-1.14D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.203962082694403 Delta-E= -0.000000011880 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.203962082694403 IErMin= 9 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 8.81D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.472D-02-0.774D-02 0.358D-02 0.260D-01-0.986D-01 Coeff-Com: 0.338D+00-0.907D+00 0.164D+01 Coeff: -0.146D-02 0.472D-02-0.774D-02 0.358D-02 0.260D-01-0.986D-01 Coeff: 0.338D+00-0.907D+00 0.164D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=1.88D-05 DE=-1.19D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.203962081703125 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.203962081703125 IErMin=10 ErrMin= 3.52D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 8.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.132D-02 0.220D-02-0.145D-02-0.568D-02 0.243D-01 Coeff-Com: -0.898D-01 0.281D+00-0.698D+00 0.149D+01 Coeff: 0.406D-03-0.132D-02 0.220D-02-0.145D-02-0.568D-02 0.243D-01 Coeff: -0.898D-01 0.281D+00-0.698D+00 0.149D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=3.77D-06 DE=-9.91D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.203962081652421 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.203962081652421 IErMin=11 ErrMin= 9.54D-08 ErrMax= 9.54D-08 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 5.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-04 0.194D-03-0.330D-03 0.383D-03 0.307D-03-0.291D-02 Coeff-Com: 0.156D-01-0.645D-01 0.211D+00-0.740D+00 0.158D+01 Coeff: -0.591D-04 0.194D-03-0.330D-03 0.383D-03 0.307D-03-0.291D-02 Coeff: 0.156D-01-0.645D-01 0.211D+00-0.740D+00 0.158D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.01D-06 DE=-5.07D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.203962081647646 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.203962081647646 IErMin=12 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 4.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04-0.602D-04 0.109D-03-0.189D-03 0.231D-03 0.894D-04 Coeff-Com: -0.265D-02 0.159D-01-0.633D-01 0.275D+00-0.811D+00 0.159D+01 Coeff: 0.180D-04-0.602D-04 0.109D-03-0.189D-03 0.231D-03 0.894D-04 Coeff: -0.265D-02 0.159D-01-0.633D-01 0.275D+00-0.811D+00 0.159D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.49D-07 DE=-4.77D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.203962081647262 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.203962081647262 IErMin=13 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 3.92D-15 BMatP= 3.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-06 0.742D-06-0.245D-05 0.290D-04-0.126D-03 0.245D-03 Coeff-Com: -0.309D-03-0.148D-02 0.109D-01-0.634D-01 0.246D+00-0.758D+00 Coeff-Com: 0.157D+01 Coeff: -0.170D-06 0.742D-06-0.245D-05 0.290D-04-0.126D-03 0.245D-03 Coeff: -0.309D-03-0.148D-02 0.109D-01-0.634D-01 0.246D+00-0.758D+00 Coeff: 0.157D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.03D-07 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.203962081647234 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.75D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.203962081647234 IErMin=14 ErrMin= 3.75D-09 ErrMax= 3.75D-09 EMaxC= 1.00D-01 BMatC= 3.99D-16 BMatP= 3.92D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-06-0.131D-05 0.270D-05-0.487D-05 0.263D-04-0.676D-04 Coeff-Com: 0.259D-03-0.679D-03 0.148D-02-0.192D-02-0.211D-01 0.157D+00 Coeff-Com: -0.684D+00 0.155D+01 Coeff: 0.378D-06-0.131D-05 0.270D-05-0.487D-05 0.263D-04-0.676D-04 Coeff: 0.259D-03-0.679D-03 0.148D-02-0.192D-02-0.211D-01 0.157D+00 Coeff: -0.684D+00 0.155D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=3.83D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.75D-09 MaxDP=3.83D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.203962081647 A.U. after 15 cycles Convg = 0.4750D-08 -V/T = 1.0041 KE=-4.924710505424D+01 PE=-1.664764473548D+02 EE= 9.778597649437D+01 Leave Link 502 at Mon Nov 16 10:51:37 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 Mon Nov 16 10:51:37 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: 0.203962081647 ONIOM: gridpoint 2 method: high system: model energy: -230.530989796842 ONIOM: gridpoint 3 method: low system: real energy: 0.129849130392 ONIOM: extrapolated energy = -230.605102748097 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=0.1682) and UGrDif(L=0.1230) is 94.69 degs Angle of Force (L=0.1541) and UGrDif(L=0.1230) is 123.79 degs Angle of Force (L=0.1541) and DerCp (L=0.1682) is 85.45 degs Conical Intersection: SCoef= 1.37906612 EDif= -0.08478113 (' Scaled Projected Gradient of iVec State. ') 0.0196167331 0.0033877832 -0.0221345176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0064075448 -0.0054158211 0.0071528098 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0227204021 0.0280902053 -0.0060022573 0.0106593520 0.0213598105 0.0016375323 0.0841127685 0.0027924540 0.0589976965 -0.0661407838 0.0461736170 -0.0128356433 0.0016698423 -0.0013493000 0.0021041858 -0.0984240497 -0.0705081782 0.0295433117 0.0262118183 0.0186235420 -0.0112425822 0.0525211475 -0.0429615412 -0.0594780506 -0.0043787719 -0.0024931857 0.0061670004 0.0032798907 0.0023006141 0.0060905146 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 10:51:37 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 -0.019616733 -0.003387783 0.022134518 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 0.006407545 0.005415821 -0.007152810 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.022720402 -0.028090205 0.006002257 32 6 -0.010659352 -0.021359811 -0.001637532 33 6 -0.084112768 -0.002792454 -0.058997696 34 6 0.066140784 -0.046173617 0.012835643 35 1 -0.001669842 0.001349300 -0.002104186 36 6 0.098424050 0.070508178 -0.029543312 37 1 -0.026211818 -0.018623542 0.011242582 38 6 -0.052521147 0.042961541 0.059478051 39 1 0.004378772 0.002493186 -0.006167000 40 1 -0.003279891 -0.002300614 -0.006090515 ------------------------------------------------------------------- Cartesian Forces: Max 0.098424050 RMS 0.019389790 Leave Link 716 at Mon Nov 16 10:51:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071352191 RMS 0.012212444 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 --- 0.00521 0.00532 0.00552 0.00650 0.00720 Eigenvalues --- 0.00883 0.01000 0.01096 0.01531 0.01863 Eigenvalues --- 0.01945 0.02066 0.02103 0.02138 0.02559 Eigenvalues --- 0.02780 0.03180 0.03519 0.03613 0.03677 Eigenvalues --- 0.03728 0.03879 0.04301 0.04543 0.04735 Eigenvalues --- 0.04771 0.04806 0.04881 0.04927 0.04970 Eigenvalues --- 0.04980 0.05081 0.05377 0.05638 0.06304 Eigenvalues --- 0.06436 0.06755 0.06972 0.07544 0.08159 Eigenvalues --- 0.08241 0.08289 0.08310 0.08487 0.08559 Eigenvalues --- 0.08599 0.08632 0.08852 0.09324 0.09485 Eigenvalues --- 0.09543 0.11073 0.12115 0.12181 0.12218 Eigenvalues --- 0.12283 0.12488 0.12626 0.13272 0.13638 Eigenvalues --- 0.14297 0.15004 0.15974 0.15994 0.16056 Eigenvalues --- 0.18615 0.19779 0.21262 0.21919 0.21928 Eigenvalues --- 0.21946 0.22212 0.23762 0.24591 0.28000 Eigenvalues --- 0.29788 0.29872 0.30070 0.30404 0.30506 Eigenvalues --- 0.30609 0.30647 0.30759 0.30884 0.31089 Eigenvalues --- 0.31090 0.31093 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 0.34760 0.35293 Eigenvalues --- 0.36472 0.36482 0.36489 0.36492 0.39769 Eigenvalues --- 0.41542 0.42824 0.44809 3.140391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 53.62 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.040 Iteration 1 RMS(Cart)= 0.03244327 RMS(Int)= 0.00100638 Iteration 2 RMS(Cart)= 0.00150471 RMS(Int)= 0.00022058 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00022057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12409 0.00000 0.00000 0.00002 0.00002 2.12411 R2 2.12537 0.00000 0.00000 -0.00002 -0.00002 2.12535 R3 2.88062 0.00551 0.00000 0.00144 0.00126 2.88188 R4 2.79626 -0.00115 0.00000 0.00341 0.00339 2.79965 R5 2.12060 0.00000 0.00000 -0.00001 -0.00001 2.12059 R6 2.12125 0.00000 0.00000 0.00001 0.00001 2.12126 R7 2.87362 0.00829 0.00000 0.00219 0.00207 2.87569 R8 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 R9 2.11958 0.00000 0.00000 0.00001 0.00001 2.11959 R10 2.86741 0.00473 0.00000 0.00176 0.00167 2.86908 R11 2.12184 -0.01000 0.00000 -0.00216 -0.00189 2.11995 R12 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 R13 2.86497 -0.00112 0.00000 -0.00024 -0.00011 2.86485 R14 3.05177 -0.01261 0.00000 -0.00917 -0.00884 3.04293 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R16 2.11999 0.00000 0.00000 -0.00001 -0.00001 2.11998 R17 2.87216 0.00369 0.00000 0.00111 0.00106 2.87322 R18 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 R19 2.12012 0.00000 0.00000 0.00002 0.00002 2.12013 R20 2.86707 0.00526 0.00000 0.00118 0.00109 2.86816 R21 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R22 2.11985 0.00000 0.00000 -0.00001 -0.00001 2.11984 R23 2.86591 0.00456 0.00000 0.00118 0.00106 2.86698 R24 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11950 R25 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R26 2.87099 0.00527 0.00000 0.00112 0.00103 2.87202 R27 2.12061 0.00000 0.00000 -0.00001 -0.00001 2.12060 R28 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87854 0.00292 0.00000 0.00049 0.00035 2.87889 R30 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 R31 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 R32 2.79014 -0.00012 0.00000 0.00148 0.00149 2.79164 R33 2.65051 -0.01082 0.00000 -0.00130 -0.00108 2.64942 R34 2.78501 0.04994 0.00000 0.03553 0.03537 2.82038 R35 2.70839 -0.04031 0.00000 0.01564 0.01594 2.72433 R36 2.03053 -0.00230 0.00000 -0.00081 -0.00081 2.02972 R37 3.12224 -0.05284 0.00000 -0.10321 -0.10297 3.01927 R38 2.03048 -0.00540 0.00000 -0.00093 -0.00093 2.02954 R39 2.70278 0.07135 0.00000 0.01872 0.01874 2.72152 R40 2.03210 -0.00003 0.00000 -0.00036 -0.00036 2.03174 R41 2.82178 0.03439 0.00000 0.04254 0.04213 2.86391 R42 2.03457 0.00093 0.00000 0.00079 0.00079 2.03536 A1 1.86794 -0.00106 0.00000 0.00094 0.00089 1.86883 A2 1.89659 -0.00027 0.00000 -0.00114 -0.00106 1.89553 A3 1.91966 0.00237 0.00000 -0.00110 -0.00100 1.91866 A4 1.89690 0.00495 0.00000 0.00320 0.00330 1.90020 A5 1.91874 0.00254 0.00000 0.00332 0.00341 1.92215 A6 1.96144 -0.00820 0.00000 -0.00493 -0.00528 1.95616 A7 1.90405 0.00102 0.00000 0.00029 0.00031 1.90436 A8 1.87843 -0.00029 0.00000 -0.00017 -0.00002 1.87841 A9 1.99041 -0.00122 0.00000 -0.00013 -0.00042 1.99000 A10 1.86974 -0.00018 0.00000 0.00012 0.00008 1.86981 A11 1.91258 0.00018 0.00000 -0.00098 -0.00088 1.91170 A12 1.90466 0.00052 0.00000 0.00091 0.00098 1.90563 A13 1.91088 -0.00250 0.00000 -0.00101 -0.00095 1.90994 A14 1.90965 0.00003 0.00000 0.00025 0.00027 1.90992 A15 1.95629 0.00417 0.00000 0.00191 0.00179 1.95808 A16 1.87011 0.00064 0.00000 -0.00026 -0.00028 1.86983 A17 1.91357 -0.00055 0.00000 0.00001 -0.00002 1.91355 A18 1.90131 -0.00193 0.00000 -0.00100 -0.00090 1.90041 A19 1.89981 0.00097 0.00000 0.00212 0.00203 1.90183 A20 1.91156 -0.00350 0.00000 0.00024 0.00030 1.91186 A21 1.98006 0.01231 0.00000 0.00386 0.00371 1.98377 A22 1.86399 0.00157 0.00000 -0.00089 -0.00090 1.86308 A23 1.89511 -0.01031 0.00000 -0.00604 -0.00585 1.88926 A24 1.90967 -0.00166 0.00000 0.00039 0.00039 1.91006 A25 1.90979 0.00217 0.00000 0.00001 -0.00001 1.90978 A26 1.92613 0.00492 0.00000 0.00127 0.00122 1.92735 A27 1.93957 -0.01202 0.00000 -0.00255 -0.00241 1.93716 A28 1.86848 -0.00187 0.00000 0.00029 0.00031 1.86879 A29 1.91102 0.00524 0.00000 0.00098 0.00092 1.91195 A30 1.90745 0.00200 0.00000 0.00010 0.00008 1.90753 A31 1.91001 0.00164 0.00000 0.00011 0.00015 1.91016 A32 1.90547 -0.00206 0.00000 -0.00046 -0.00047 1.90500 A33 1.94829 0.00071 0.00000 0.00107 0.00102 1.94931 A34 1.86666 0.00012 0.00000 -0.00024 -0.00024 1.86641 A35 1.90788 -0.00157 0.00000 -0.00093 -0.00090 1.90698 A36 1.92369 0.00115 0.00000 0.00038 0.00039 1.92408 A37 1.91167 -0.00023 0.00000 0.00050 0.00050 1.91217 A38 1.90570 -0.00359 0.00000 -0.00143 -0.00131 1.90439 A39 1.97375 0.00643 0.00000 0.00208 0.00188 1.97563 A40 1.86488 0.00099 0.00000 -0.00023 -0.00026 1.86462 A41 1.89491 -0.00376 0.00000 -0.00058 -0.00055 1.89436 A42 1.90978 -0.00011 0.00000 -0.00045 -0.00037 1.90941 A43 1.90285 0.00137 0.00000 0.00009 0.00014 1.90299 A44 1.91352 -0.00171 0.00000 -0.00009 -0.00018 1.91334 A45 1.95411 0.00056 0.00000 0.00024 0.00032 1.95443 A46 1.87084 0.00009 0.00000 -0.00006 -0.00004 1.87080 A47 1.90622 -0.00184 0.00000 -0.00104 -0.00100 1.90522 A48 1.91436 0.00150 0.00000 0.00082 0.00074 1.91511 A49 1.91208 -0.00225 0.00000 -0.00162 -0.00135 1.91073 A50 1.90449 -0.00196 0.00000 0.00069 0.00082 1.90531 A51 1.99371 0.00724 0.00000 0.00207 0.00137 1.99508 A52 1.86876 0.00106 0.00000 -0.00006 -0.00016 1.86860 A53 1.90069 -0.00367 0.00000 -0.00159 -0.00145 1.89924 A54 1.87992 -0.00071 0.00000 0.00043 0.00071 1.88062 A55 1.88907 0.00191 0.00000 0.00011 0.00036 1.88943 A56 1.90300 0.00509 0.00000 0.00144 0.00145 1.90446 A57 1.96636 -0.01230 0.00000 -0.00326 -0.00372 1.96264 A58 1.86673 -0.00158 0.00000 0.00065 0.00059 1.86732 A59 1.91195 0.00380 0.00000 0.00090 0.00097 1.91292 A60 1.92375 0.00357 0.00000 0.00036 0.00056 1.92431 A61 2.10617 -0.00417 0.00000 0.00231 0.00248 2.10865 A62 2.11038 -0.00264 0.00000 0.00321 0.00344 2.11382 A63 2.06313 0.00684 0.00000 -0.00639 -0.00687 2.05626 A64 2.03645 -0.03135 0.00000 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0.00000 0.00609 0.00614 -0.47431 D61 -1.12613 0.00151 0.00000 0.01110 0.01104 -1.11509 D62 0.91702 0.00143 0.00000 0.01103 0.01096 0.92798 D63 3.04585 0.00252 0.00000 0.01218 0.01200 3.05785 D64 3.03168 0.00022 0.00000 0.00950 0.00954 3.04122 D65 -1.20836 0.00014 0.00000 0.00944 0.00947 -1.19889 D66 0.92047 0.00124 0.00000 0.01058 0.01051 0.93098 D67 1.00228 0.00121 0.00000 0.01035 0.01037 1.01265 D68 3.04543 0.00113 0.00000 0.01029 0.01029 3.05572 D69 -1.10893 0.00222 0.00000 0.01144 0.01133 -1.09760 D70 0.43735 0.00162 0.00000 0.00548 0.00555 0.44290 D71 2.47811 0.00049 0.00000 0.00489 0.00506 2.48318 D72 -1.70013 0.00300 0.00000 0.00733 0.00750 -1.69263 D73 -1.67191 0.00078 0.00000 0.00591 0.00585 -1.66606 D74 0.36886 -0.00035 0.00000 0.00532 0.00536 0.37422 D75 2.47380 0.00216 0.00000 0.00776 0.00780 2.48160 D76 2.56570 0.00088 0.00000 0.00611 0.00606 2.57176 D77 -1.67672 -0.00025 0.00000 0.00552 0.00557 -1.67115 D78 0.42822 0.00226 0.00000 0.00795 0.00801 0.43623 D79 3.07598 -0.00212 0.00000 -0.00936 -0.00933 3.06665 D80 -1.18250 -0.00022 0.00000 -0.00776 -0.00766 -1.19016 D81 0.95912 -0.00035 0.00000 -0.00847 -0.00842 0.95070 D82 0.93230 -0.00146 0.00000 -0.00749 -0.00743 0.92487 D83 2.95700 0.00043 0.00000 -0.00589 -0.00576 2.95124 D84 -1.18456 0.00030 0.00000 -0.00661 -0.00652 -1.19109 D85 -1.08864 -0.00043 0.00000 -0.00683 -0.00687 -1.09551 D86 0.93606 0.00147 0.00000 -0.00523 -0.00520 0.93086 D87 3.07768 0.00134 0.00000 -0.00595 -0.00596 3.07172 D88 1.09434 -0.00228 0.00000 -0.01161 -0.01155 1.08279 D89 -1.95573 -0.00317 0.00000 0.00010 0.00044 -1.95529 D90 -1.00945 0.00076 0.00000 -0.01023 -0.01023 -1.01968 D91 2.22367 -0.00013 0.00000 0.00149 0.00176 2.22543 D92 -3.05890 -0.00171 0.00000 -0.01177 -0.01186 -3.07076 D93 0.17422 -0.00260 0.00000 -0.00005 0.00013 0.17434 D94 -3.01861 -0.01740 0.00000 -0.01302 -0.01344 -3.03205 D95 0.11512 -0.00112 0.00000 0.00695 0.00651 0.12162 D96 0.03388 -0.01701 0.00000 -0.02394 -0.02453 0.00935 D97 -3.11558 -0.00073 0.00000 -0.00397 -0.00459 -3.12016 D98 2.33560 -0.04524 0.00000 -0.05806 -0.05823 2.27737 D99 -0.40514 -0.02426 0.00000 -0.10408 -0.10448 -0.50962 D100 -0.71667 -0.04556 0.00000 -0.04706 -0.04705 -0.76372 D101 2.82578 -0.02458 0.00000 -0.09308 -0.09330 2.73248 D102 0.05889 0.01417 0.00000 0.03008 0.02944 0.08832 D103 -3.13712 0.01910 0.00000 0.02258 0.02215 -3.11498 D104 -3.07482 -0.00217 0.00000 0.01006 0.00942 -3.06540 D105 0.01236 0.00275 0.00000 0.00255 0.00213 0.01449 D106 1.20186 0.03973 0.00000 0.07015 0.06990 1.27176 D107 -2.95208 0.00693 0.00000 0.04517 0.04519 -2.90689 D108 -2.32564 0.02286 0.00000 0.11939 0.11891 -2.20674 D109 -0.19640 -0.00993 0.00000 0.09440 0.09419 -0.10220 D110 3.02385 0.01821 0.00000 0.00809 0.00806 3.03191 D111 0.63150 0.02752 0.00000 -0.00570 -0.00610 0.62541 D112 -0.06301 0.01322 0.00000 0.01564 0.01540 -0.04761 D113 -2.45535 0.02253 0.00000 0.00185 0.00125 -2.45411 D114 2.67752 -0.02805 0.00000 -0.05124 -0.05127 2.62625 D115 -1.15318 -0.03911 0.00000 -0.04889 -0.04873 -1.20191 D116 0.66197 0.00432 0.00000 -0.02381 -0.02389 0.63808 D117 3.11446 -0.00675 0.00000 -0.02146 -0.02135 3.09311 Item Value Threshold Converged? Maximum Force 0.071352 0.000450 NO RMS Force 0.012212 0.000300 NO Maximum Displacement 0.236604 0.001800 NO RMS Displacement 0.032516 0.001200 NO Predicted change in Energy=-3.276875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 10:51:38 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 -0.420748 1.629576 1.806567 2 1 0 -0.574429 0.557255 1.506651 3 1 0 -1.358134 1.963501 2.330705 4 6 0 -0.236376 2.466079 0.544836 5 1 0 -0.297666 3.553995 0.813069 6 1 0 -1.098934 2.244915 -0.138639 7 6 0 1.067456 2.196421 -0.192067 8 1 0 1.449759 1.178386 0.085813 9 1 0 0.876410 2.187307 -1.297279 10 6 0 2.126180 3.240393 0.115034 11 1 0 2.202200 3.366418 1.227167 12 1 0 1.807370 4.231968 -0.301596 13 6 0 3.500969 2.887757 -0.417795 14 1 0 3.620072 3.308989 -1.450309 15 1 0 3.615086 1.774830 -0.500914 16 6 0 4.592947 3.438659 0.485442 17 1 0 5.536487 3.569220 -0.106472 18 1 0 4.291465 4.456462 0.848628 19 6 0 4.863572 2.519862 1.662806 20 1 0 3.933853 1.935541 1.905902 21 1 0 5.649772 1.773856 1.373433 22 6 0 5.307113 3.261389 2.909850 23 1 0 6.290111 3.762117 2.707468 24 1 0 4.566635 4.069635 3.151281 25 6 0 5.457473 2.330644 4.101876 26 1 0 5.664862 1.289047 3.739474 27 1 0 6.345202 2.650758 4.709718 28 6 0 4.248203 2.297127 5.027845 29 1 0 4.434911 1.524290 5.823411 30 1 0 4.155760 3.288863 5.548637 31 6 0 2.996984 1.977615 4.310424 32 6 0 2.839510 0.749260 3.653164 33 6 0 1.917705 2.996082 4.151128 34 6 0 1.633057 0.617488 2.875041 35 1 0 3.563086 -0.040283 3.735071 36 6 0 1.456695 3.068887 2.623089 37 1 0 1.711798 3.799011 4.834031 38 6 0 0.740300 1.736944 2.720519 39 1 0 1.432220 -0.306268 2.362896 40 1 0 0.858465 3.949584 2.460108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124028 0.000000 3 H 1.124687 1.808532 0.000000 4 C 1.525024 2.164019 2.168007 0.000000 5 H 2.169235 3.088383 2.440796 1.122170 0.000000 6 H 2.149978 2.414597 2.498808 1.122522 1.805954 7 C 2.555504 2.875465 3.507438 1.521749 2.171834 8 H 2.581349 2.549887 3.679703 2.170693 3.037419 9 H 3.409919 3.553031 4.266796 2.170114 2.774862 10 C 3.455844 4.053285 4.322048 2.523086 2.541776 11 H 3.198778 3.959695 3.982707 2.687535 2.540864 12 H 4.022600 4.737747 4.700571 2.830496 2.476550 13 C 4.680883 5.073815 5.658567 3.882295 4.048274 14 H 5.454896 5.823186 6.394446 4.423041 4.531178 15 H 4.651185 4.802587 5.725957 4.050331 4.494620 16 C 5.491383 6.003927 6.402847 4.926642 4.902931 17 H 6.550617 7.001242 7.486920 5.913296 5.906194 18 H 5.577982 6.270067 6.350541 4.955326 4.677160 19 C 5.360719 5.783430 6.282138 5.221324 5.331966 20 H 4.366466 4.731140 5.309083 4.418685 4.660410 21 H 6.087662 6.343386 7.075527 5.984354 6.233371 22 C 6.057098 6.623734 6.815089 6.079151 5.991298 23 H 7.098942 7.670399 7.865915 6.996551 6.857905 24 H 5.712804 6.439889 6.341296 5.695074 5.421673 25 C 6.349285 6.801761 7.051549 6.714968 6.740509 26 H 6.394273 6.667066 7.194581 6.812909 7.017518 27 H 7.432978 7.907192 8.091564 7.790862 7.754186 28 C 5.711511 6.219626 6.230320 6.343293 6.325265 29 H 6.302661 6.683043 6.778737 7.111347 7.184742 30 H 6.140093 6.795148 6.520330 6.708641 6.506067 31 C 4.251037 4.757474 4.783988 4.987271 5.056796 32 C 3.848916 4.037247 4.565468 4.697899 5.076864 33 C 3.582271 4.376285 3.887323 4.233948 4.044969 34 C 2.526672 2.597906 3.324948 3.513108 4.074616 35 H 4.730590 4.737292 5.495981 5.558360 6.030119 36 C 2.502622 3.417631 3.038196 2.747545 2.566960 37 H 4.291822 5.177575 4.365801 4.895844 4.501790 38 C 1.481509 2.143282 2.146325 2.493820 2.831504 39 H 2.736874 2.346374 3.597077 3.711532 4.505119 40 H 2.728725 3.803967 2.979024 2.658521 2.050821 6 7 8 9 10 6 H 0.000000 7 C 2.167590 0.000000 8 H 2.771948 1.122394 0.000000 9 H 2.290796 1.121639 1.805434 0.000000 10 C 3.384772 1.518251 2.170316 2.159987 0.000000 11 H 3.744420 2.161195 2.579989 3.085588 1.121829 12 H 3.524420 2.168622 3.098763 2.457379 1.121803 13 C 4.652985 2.539859 2.717173 2.855246 1.516015 14 H 5.012159 3.055622 3.407256 2.968041 2.164882 15 H 4.751232 2.600682 2.321343 2.881784 2.178097 16 C 5.849103 3.798850 3.892065 4.307740 2.502289 17 H 6.766360 4.675911 4.738608 5.004400 3.433276 18 H 5.909487 4.072477 4.404879 4.627805 2.589487 19 C 6.234763 4.237413 3.992566 4.976962 3.226155 20 H 5.441029 3.561708 3.171235 4.435280 2.859637 21 H 6.932047 4.860759 4.433132 5.485310 4.018706 22 C 7.166864 5.360106 5.214716 6.203605 4.234356 23 H 8.062270 6.175341 6.080933 6.915648 4.932669 24 H 6.800871 5.189525 5.241311 6.078701 3.982745 25 C 7.808699 6.142330 5.789493 7.082200 5.274473 26 H 7.855085 6.116902 5.579299 7.007497 5.428313 27 H 8.893055 7.217238 6.893021 8.136737 6.265695 28 C 7.435533 6.113492 5.788485 7.168559 5.434008 29 H 8.166320 6.926579 6.476945 7.987912 6.392246 30 H 7.813242 6.609595 6.451279 7.670341 5.800481 31 C 6.053276 4.903405 4.569465 5.998928 4.467013 32 C 5.667988 4.474400 3.852474 5.516215 4.385538 33 C 5.297779 4.497302 4.477698 5.605672 4.048852 34 C 4.381159 3.495724 2.850965 4.521626 3.839328 35 H 6.477823 5.162697 4.389578 6.124127 5.092367 36 C 3.851923 2.972845 3.164145 4.059951 2.601531 37 H 5.919703 5.314615 5.429725 6.394406 4.769979 38 C 3.437383 2.966701 2.785139 4.045251 3.312035 39 H 4.378693 3.595045 2.718385 4.463600 4.255968 40 H 3.672982 3.186109 3.696816 4.150169 2.758519 11 12 13 14 15 11 H 0.000000 12 H 1.800606 0.000000 13 C 2.149841 2.165337 0.000000 14 H 3.030270 2.336090 1.121476 0.000000 15 H 2.741471 3.056974 1.121845 1.804167 0.000000 16 C 2.504205 3.001367 1.520443 2.170352 2.167357 17 H 3.596830 3.792574 2.169020 2.355051 2.658421 18 H 2.386737 2.746660 2.165536 2.655668 3.077321 19 C 2.826542 4.016286 2.514146 3.443907 2.606812 20 H 2.346638 3.829954 2.548267 3.639913 2.433146 21 H 3.800447 4.859227 3.011084 3.801294 2.766428 22 C 3.533120 4.848052 3.804600 4.675399 4.087312 23 H 4.365648 5.419427 4.279146 4.962010 4.625882 24 H 3.128463 4.422924 3.907785 4.759117 4.417024 25 C 4.464704 6.027342 4.956380 5.929583 4.988887 26 H 4.755752 6.314370 4.951887 5.932552 4.734813 27 H 5.459377 6.943012 5.868323 6.767978 5.947391 28 C 4.446871 6.172861 5.528308 6.586721 5.589347 29 H 5.431748 7.193831 6.456310 7.533665 6.382160 30 H 4.743154 6.374136 6.015642 7.019445 6.259528 31 C 3.473749 5.269537 4.841323 5.945321 4.855115 32 C 3.625071 5.369795 4.645794 5.762545 4.348526 33 C 2.961019 4.622374 4.836684 5.862769 5.100397 34 C 3.255155 4.815171 4.414293 5.468185 4.082272 35 H 4.443783 6.134277 5.081690 6.173252 4.608786 36 C 1.610248 3.166940 3.668628 4.618486 4.011561 37 H 3.665665 5.154731 5.622561 6.585936 6.015102 38 C 2.649988 4.061645 4.335282 5.306620 4.317807 39 H 3.920634 5.275968 4.713147 5.691863 4.159000 40 H 1.914641 2.933798 4.048781 4.829927 4.593056 16 17 18 19 20 16 C 0.000000 17 H 1.121461 0.000000 18 H 1.121926 1.802636 0.000000 19 C 1.517766 2.164327 2.177295 0.000000 20 H 2.170593 3.047456 2.756947 1.124679 0.000000 21 H 2.162632 2.329438 3.052343 1.121772 1.803897 22 C 2.533617 3.040653 2.590054 1.517139 2.156763 23 H 2.814674 2.919489 2.816378 2.160910 3.087206 24 H 2.739621 3.435693 2.351078 2.169223 2.550635 25 C 3.879910 4.387540 4.057376 2.517456 2.701819 26 H 4.044571 4.472915 4.502858 2.543525 2.603139 27 H 4.640657 4.969233 4.731429 3.390580 3.766633 28 C 4.696315 5.444181 4.704302 3.428087 3.158495 29 H 5.673068 6.368572 5.776390 4.299482 3.970776 30 H 5.084242 5.827972 4.844769 4.023934 3.892331 31 C 4.394569 5.337720 4.450213 3.284519 2.580934 32 C 4.510197 5.418553 4.870005 3.345651 2.378608 33 C 4.559611 5.617048 4.321337 3.885443 3.198537 34 C 4.736047 5.730524 5.090305 3.940148 2.823147 35 H 4.870703 5.628524 5.392848 3.541171 2.717943 36 C 3.813442 4.934119 3.620773 3.581952 2.816937 37 H 5.228872 6.252169 4.792740 4.650438 4.121163 38 C 4.768049 5.861102 4.848765 4.328173 3.301790 39 H 5.247810 6.161346 5.757768 4.500146 3.390091 40 H 4.255198 5.349383 3.826132 4.326740 3.717731 21 22 23 24 25 21 H 0.000000 22 C 2.165813 0.000000 23 H 2.478481 1.121594 0.000000 24 H 3.099118 1.122434 1.806074 0.000000 25 C 2.791307 1.519808 2.164895 2.172858 0.000000 26 H 2.415246 2.169422 2.751735 3.046924 1.122172 27 H 3.519002 2.165646 2.290668 2.757760 1.122501 28 C 3.948789 2.556754 3.420487 2.600899 1.523442 29 H 4.619575 3.502439 4.261307 3.692751 2.158593 30 H 4.686112 2.879160 3.584921 2.554553 2.169275 31 C 3.962918 2.991049 4.074138 2.860763 2.494420 32 C 3.760923 3.598940 4.677424 3.776207 3.091254 33 C 4.810172 3.619288 4.667858 3.028043 3.602109 34 C 4.441397 4.526600 5.621826 4.538669 4.366485 35 H 3.636302 3.824089 4.790708 4.270756 3.056885 36 C 4.562963 3.865877 4.883604 3.309412 4.328745 37 H 5.620021 4.113125 5.048225 3.324903 4.089283 38 C 5.091062 4.818252 5.907782 4.501982 4.950994 39 H 4.805590 5.295482 6.345832 5.440095 5.116641 40 H 5.373200 4.523975 5.440506 3.773945 5.144632 26 27 28 29 30 26 H 0.000000 27 H 1.805130 0.000000 28 C 2.164035 2.150271 0.000000 29 H 2.431236 2.481623 1.124750 0.000000 30 H 3.090262 2.429942 1.123971 1.807524 0.000000 31 C 2.813838 3.438477 1.477271 2.135947 2.143666 32 C 2.877748 4.125758 2.504008 2.802846 3.431460 33 C 4.138190 4.475936 2.586193 3.361403 2.654740 34 C 4.177761 5.450187 3.780839 4.167201 4.544051 35 H 2.486886 3.991467 2.757560 2.751205 3.837121 36 C 4.703489 5.331637 3.764436 4.636551 3.986499 37 H 4.808814 4.775183 2.954077 3.683555 2.596895 38 C 5.048780 6.017216 4.235910 4.829421 4.698092 39 H 4.728134 6.195883 4.670051 4.933787 5.521918 40 H 5.640628 6.070583 4.562260 5.475840 4.565931 31 32 33 34 35 31 C 0.000000 32 C 1.402014 0.000000 33 C 1.492479 2.479093 0.000000 34 C 2.402201 1.441655 2.714247 0.000000 35 H 2.173342 1.074081 3.478490 2.212990 0.000000 36 C 2.531889 2.890311 1.597728 2.470616 3.916672 37 H 2.289837 3.459359 1.073988 3.737103 4.401723 38 C 2.770982 2.500405 2.240167 1.440165 3.486541 39 H 3.384889 2.181604 3.786685 1.075152 2.548372 40 H 3.447549 3.948417 2.211494 3.446017 4.985935 36 37 38 39 40 36 C 0.000000 37 H 2.342312 0.000000 38 C 1.515515 3.108514 0.000000 39 H 3.385258 4.799791 2.186633 0.000000 40 H 1.077066 2.527125 2.231043 4.295454 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): 0.7333806 0.4826771 0.3379840 Leave Link 202 at Mon Nov 16 10:51:39 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 Mon Nov 16 10:51:40 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= 559.894065199 ECS= 6.325362283 EG= 0.728735732 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.948163215 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 654.3880147232 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 Mon Nov 16 10:51:40 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 Mon Nov 16 10:51:40 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:51:40 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 Mon Nov 16 10:51:40 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= 0.145478640514170 DIIS: error= 5.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.145478640514170 IErMin= 1 ErrMin= 5.02D-03 ErrMax= 5.02D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.02D-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=8.86D-04 MaxDP=1.52D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.139833726757388 Delta-E= -0.005644913757 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.139833726757388 IErMin= 2 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.154D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=6.88D-04 MaxDP=1.36D-02 DE=-5.64D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.138260294646898 Delta-E= -0.001573432110 Rises=F Damp=F DIIS: error= 6.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.138260294646898 IErMin= 3 ErrMin= 6.87D-04 ErrMax= 6.87D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03 Coeff-Com: 0.272D+00-0.912D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.270D+00-0.905D+00 0.164D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=6.88D-03 DE=-1.57D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.138040489641071 Delta-E= -0.000219805006 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.138040489641071 IErMin= 4 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.125D+00 0.451D+00-0.106D+01 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D+00 0.450D+00-0.106D+01 0.174D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=3.72D-03 DE=-2.20D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.137970280543755 Delta-E= -0.000070209097 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.137970280543755 IErMin= 5 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 3.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.254D-02 0.130D-02 0.105D+00-0.954D+00 0.185D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.253D-02 0.130D-02 0.105D+00-0.953D+00 0.185D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=2.99D-03 DE=-7.02D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.137935430950165 Delta-E= -0.000034849594 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.137935430950165 IErMin= 6 ErrMin= 7.36D-05 ErrMax= 7.36D-05 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.353D-01 0.903D-01-0.109D+00-0.460D+00 0.150D+01 Coeff: 0.104D-01-0.353D-01 0.903D-01-0.109D+00-0.460D+00 0.150D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=9.59D-05 MaxDP=1.61D-03 DE=-3.48D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.137925866604405 Delta-E= -0.000009564346 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.137925866604405 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 5.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.441D-02 0.147D-01 0.139D-01-0.141D+00-0.199D+00 Coeff-Com: 0.131D+01 Coeff: 0.112D-02-0.441D-02 0.147D-01 0.139D-01-0.141D+00-0.199D+00 Coeff: 0.131D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=7.57D-04 DE=-9.56D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.137924073779800 Delta-E= -0.000001792825 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.137924073779800 IErMin= 8 ErrMin= 9.93D-06 ErrMax= 9.93D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.133D-02 0.260D-02 0.589D-02 0.142D-01-0.945D-01 Coeff-Com: -0.147D+00 0.122D+01 Coeff: 0.321D-03-0.133D-02 0.260D-02 0.589D-02 0.142D-01-0.945D-01 Coeff: -0.147D+00 0.122D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.12D-04 DE=-1.79D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.137923889702165 Delta-E= -0.000000184078 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.137923889702165 IErMin= 9 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03 0.105D-02-0.267D-02 0.355D-02-0.496D-03 0.212D-01 Coeff-Com: -0.306D-01-0.289D+00 0.130D+01 Coeff: -0.271D-03 0.105D-02-0.267D-02 0.355D-02-0.496D-03 0.212D-01 Coeff: -0.306D-01-0.289D+00 0.130D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=4.42D-05 DE=-1.84D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.137923869914971 Delta-E= -0.000000019787 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.137923869914971 IErMin=10 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.485D-03-0.959D-03 0.142D-02-0.284D-03-0.624D-02 Coeff-Com: 0.617D-02 0.801D-01-0.609D+00 0.153D+01 Coeff: -0.155D-03 0.485D-03-0.959D-03 0.142D-02-0.284D-03-0.624D-02 Coeff: 0.617D-02 0.801D-01-0.609D+00 0.153D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.41D-05 DE=-1.98D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.137923866339179 Delta-E= -0.000000003576 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.137923866339179 IErMin=11 ErrMin= 9.48D-07 ErrMax= 9.48D-07 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-05-0.208D-04 0.670D-04 0.176D-04-0.482D-03 0.151D-02 Coeff-Com: -0.305D-02-0.202D-01 0.180D+00-0.732D+00 0.157D+01 Coeff: 0.903D-05-0.208D-04 0.670D-04 0.176D-04-0.482D-03 0.151D-02 Coeff: -0.305D-02-0.202D-01 0.180D+00-0.732D+00 0.157D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=1.03D-05 DE=-3.58D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.137923865828043 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.137923865828043 IErMin=12 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.362D-04-0.784D-04 0.177D-03-0.233D-03-0.224D-03 Coeff-Com: 0.870D-03 0.228D-02-0.232D-01 0.133D+00-0.519D+00 0.141D+01 Coeff: -0.122D-04 0.362D-04-0.784D-04 0.177D-03-0.233D-03-0.224D-03 Coeff: 0.870D-03 0.228D-02-0.232D-01 0.133D+00-0.519D+00 0.141D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.65D-06 DE=-5.11D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.137923865787116 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.137923865787116 IErMin=13 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 4.58D-13 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-05-0.276D-04 0.587D-04-0.919D-04 0.661D-04 0.307D-04 Coeff-Com: -0.150D-03 0.112D-03 0.174D-02-0.124D-01 0.729D-01-0.466D+00 Coeff-Com: 0.140D+01 Coeff: 0.824D-05-0.276D-04 0.587D-04-0.919D-04 0.661D-04 0.307D-04 Coeff: -0.150D-03 0.112D-03 0.174D-02-0.124D-01 0.729D-01-0.466D+00 Coeff: 0.140D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=8.41D-07 DE=-4.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.137923865781545 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.137923865781545 IErMin=14 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 5.10D-14 BMatP= 4.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-06 0.158D-05-0.365D-05 0.410D-05 0.238D-05-0.265D-04 Coeff-Com: 0.693D-04 0.561D-04-0.121D-02 0.646D-02-0.233D-01 0.119D+00 Coeff-Com: -0.585D+00 0.148D+01 Coeff: -0.465D-06 0.158D-05-0.365D-05 0.410D-05 0.238D-05-0.265D-04 Coeff: 0.693D-04 0.561D-04-0.121D-02 0.646D-02-0.233D-01 0.119D+00 Coeff: -0.585D+00 0.148D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=3.31D-07 DE=-5.57D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.137923865784956 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.137923865781545 IErMin=15 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 6.20D-15 BMatP= 5.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.454D-05 0.948D-05-0.130D-04 0.794D-05 0.718D-05 Coeff-Com: -0.176D-04-0.110D-05 0.307D-03-0.204D-02 0.751D-02-0.343D-01 Coeff-Com: 0.188D+00-0.725D+00 0.157D+01 Coeff: 0.131D-05-0.454D-05 0.948D-05-0.130D-04 0.794D-05 0.718D-05 Coeff: -0.176D-04-0.110D-05 0.307D-03-0.204D-02 0.751D-02-0.343D-01 Coeff: 0.188D+00-0.725D+00 0.157D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=1.16D-07 DE= 3.41D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.88D-09 MaxDP=1.16D-07 DE= 3.41D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.137923865785 A.U. after 16 cycles Convg = 0.5883D-08 -V/T = 1.0010 KE=-1.434958531477D+02 PE=-1.106278880492D+03 EE= 5.955246427821D+02 Leave Link 502 at Mon Nov 16 10:51:40 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 Mon Nov 16 10:51:41 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 Mon Nov 16 10:51:41 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 198.2291270808 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 Mon Nov 16 10:51:41 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 2.287D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 10:51:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:51:41 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= -230.888387416070 Leave Link 401 at Mon Nov 16 10:51:43 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 Mon Nov 16 10:51:44 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 -0.000816 CU -0.001433 UV -0.000802 TOTAL -230.530231 ITN= 1 MaxIt= 64 E= -230.5271798986 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5314314839 DE=-4.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5325250146 DE=-1.09D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5328602967 DE=-3.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5330223658 DE=-1.62D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5331035919 DE=-8.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5331499106 DE=-4.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5331762843 DE=-2.64D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5331919920 DE=-1.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5332013596 DE=-9.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5332070581 DE=-5.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5332105364 DE=-3.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5332126845 DE=-2.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5332140179 DE=-1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5332148532 DE=-8.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5332153799 DE=-5.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5332157148 DE=-3.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5332159293 DE=-2.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5332160677 DE=-1.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5332161578 DE=-9.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5332162169 DE=-5.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5332162559 DE=-3.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5332162819 DE=-2.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5332162993 DE=-1.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5332163110 DE=-1.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5332163189 DE=-7.95D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6036456734 ( 1) 0.8370240 ( 14)-0.2495390 ( 13)-0.2054323 ( 11)-0.1983896 ( 5) 0.1623646 ( 47) 0.1324914 ( 4)-0.1219014 ( 17)-0.1115287 ( 22) 0.1067784 ( 52) 0.0951772 ( 101)-0.0790623 ( 20) 0.0719448 ( 67) 0.0719316 ( 58)-0.0582042 ( 125) 0.0484602 ( 41) 0.0482076 ( 28) 0.0475712 ( 6)-0.0473258 ( 73)-0.0467450 ( 9)-0.0456070 ( 31)-0.0442346 ( 32) 0.0407771 ( 80) 0.0403259 ( 59)-0.0396256 ( 37)-0.0389289 ( 69)-0.0388630 ( 7)-0.0358424 ( 88) 0.0357860 ( 123) 0.0340911 ( 29)-0.0337936 ( 158) 0.0298225 ( 160) 0.0282906 ( 36) 0.0278742 ( 162) 0.0277138 ( 2) 0.0272892 ( 30) 0.0269668 ( 3)-0.0268386 ( 57) 0.0252078 ( 65) 0.0221671 ( 132)-0.0208699 ( 91) 0.0196645 ( 95)-0.0192119 ( 40)-0.0190050 ( 115)-0.0176248 ( 139)-0.0171788 ( 129)-0.0167382 ( 55) 0.0162378 ( 10) 0.0160846 ( 64)-0.0157015 ( 71)-0.0156454 ( ( 2) EIGENVALUE -230.5332163244 ( 9) 0.7723117 ( 2)-0.2683721 ( 22)-0.2640456 ( 20) 0.2130339 ( 7)-0.1898707 ( 6) 0.1378081 ( 64)-0.1377765 ( 23)-0.1164888 ( 38)-0.1076927 ( 5) 0.1036085 ( 21) 0.0925231 ( 53)-0.0718369 ( 33) 0.0717953 ( 68) 0.0709148 ( 152)-0.0705653 ( 19)-0.0666747 ( 45) 0.0656339 ( 131)-0.0648750 ( 4) 0.0632918 ( 8)-0.0625886 ( 78) 0.0624751 ( 36)-0.0569698 ( 96) 0.0518967 ( 109) 0.0509402 ( 106)-0.0472691 ( 26) 0.0465661 ( 81) 0.0422168 ( 48) 0.0419045 ( 44) 0.0401777 ( 15)-0.0397010 ( 77) 0.0373361 ( 1) 0.0363957 ( 166)-0.0363533 ( 11)-0.0361503 ( 75)-0.0357062 ( 66)-0.0351433 ( 105) 0.0341162 ( 108) 0.0325420 ( 56) 0.0320192 ( 18)-0.0308168 ( 79) 0.0307305 ( 100)-0.0305938 ( 70) 0.0303853 ( 128) 0.0273007 ( 154) 0.0269087 ( 168) 0.0261388 ( 51)-0.0259033 ( 46) 0.0255489 ( 142) 0.0251762 ( 90) 0.0245779 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188826D+01 2 0.231634D-02 0.107857D+01 3 0.207043D-01 0.972116D-01 0.164551D+01 4 -0.250402D-01 -0.258334D+00 -0.869232D-01 0.314314D+00 5 0.364241D-01 -0.103179D+00 -0.288308D+00 0.362923D-01 0.960914D+00 6 -0.872133D-02 0.178718D-01 -0.626344D-01 -0.466366D-03 0.357579D-01 6 6 0.112431D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192519D+01 2 -0.231655D-02 0.175827D+01 3 -0.207043D-01 -0.972111D-01 0.172465D+01 4 0.250403D-01 0.258333D+00 0.869228D-01 0.223530D+00 5 -0.364241D-01 0.103180D+00 0.288308D+00 -0.362922D-01 0.291392D+00 6 0.872134D-02 -0.178717D-01 0.626344D-01 0.466556D-03 -0.357580D-01 6 6 0.769614D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190673D+01 2 -0.106608D-06 0.141842D+01 3 -0.337695D-08 0.222782D-06 0.168508D+01 4 0.353875D-07 -0.604407D-07 -0.180856D-06 0.268922D+00 5 -0.179424D-07 0.352520D-06 -0.269199D-07 0.629096D-07 0.626153D+00 6 0.503466D-08 0.408899D-07 -0.488427D-08 0.952348D-07 -0.938610D-08 6 6 0.946964D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 10:57:19 2009, MaxMem= 104857600 cpu: 335.0 (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 Mon Nov 16 10:57:20 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 Mon Nov 16 10:57:20 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= -0.0704293 Derivative Coupling 0.0015723132 0.0027022264 -0.0000559398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0021434600 0.0036047958 -0.0063538700 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0153711656 -0.0574162931 -0.0132392050 0.0314780067 0.0316152824 0.0368664141 -0.0435796264 0.0249057883 -0.0345813929 -0.0527824453 0.0283906104 -0.0269298886 0.0010262705 0.0009312218 -0.0000520734 0.0373846494 0.0415892884 0.0206887055 -0.0016800625 -0.0027701101 0.0039261503 0.0115720824 -0.0718480532 0.0117172578 -0.0026289111 -0.0025027363 0.0045726897 0.0001230974 0.0007979793 0.0034411522 Unscaled Gradient Difference 0.0087815681 -0.0042778548 -0.0145274387 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034931562 -0.0025487700 0.0074198733 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0114098236 -0.0040073415 -0.0045828456 0.0093856528 0.0221202177 0.0068450206 0.0415106668 0.0187115832 -0.0196208258 -0.0421408924 0.0269794797 -0.0090657101 0.0008117419 0.0000458674 -0.0001189633 -0.0401989079 -0.0211524000 0.0788573321 0.0142707314 0.0097014498 -0.0027082129 0.0267324349 -0.0441061580 -0.0488025059 -0.0050390963 -0.0029499481 0.0070230100 0.0007890805 0.0014838744 -0.0007187337 Gradient of iOther State 0.0053301080 0.0136995408 0.0031801880 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0035424378 0.0023797619 -0.0172420206 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0326399943 -0.0112902883 -0.0010683553 0.0267711407 -0.0267005026 0.0143078002 -0.0643607984 -0.0032025321 0.0853776460 0.0038436152 -0.0034956811 -0.0145982260 -0.0000746293 -0.0007638441 0.0028597207 0.0611425610 0.0408123757 -0.1653458983 -0.0171419649 -0.0077486382 0.0011126229 -0.0602895994 -0.0057009623 0.0868213025 0.0078061837 0.0034337248 -0.0088764639 0.0007909514 -0.0014229546 0.0134716839 Gradient of iVec State. 0.0141116761 0.0094216860 -0.0113472507 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000492815 -0.0001690081 -0.0098221473 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0212301707 -0.0152976298 -0.0056512010 0.0361567934 -0.0045802849 0.0211528208 -0.0228501316 0.0155090511 0.0657568202 -0.0382972772 0.0234837987 -0.0236639361 0.0007371126 -0.0007179767 0.0027407574 0.0209436531 0.0196599758 -0.0864885661 -0.0028712335 0.0019528116 -0.0015955901 -0.0335571646 -0.0498071202 0.0380187966 0.0027670875 0.0004837768 -0.0018534539 0.0015800319 0.0000609198 0.0127529502 The angle between DerCp and UGrDif has cos= 0.274 and it is: 1.293 rad or : 74.10 degrees. The length**2 of DerCp is:0.0242 and GrDif is:0.0199 But the length of DerCp is:0.1556 and GrDif is:0.1412 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1556) and UGrDif(L=0.1412) is 74.10 degs Angle of Force (L=0.1557) and UGrDif(L=0.1412) is 110.71 degs Angle of Force (L=0.1557) and DerCp (L=0.1556) is 68.03 degs Projected Gradient of iVec State. 0.0180846313 0.0057200812 -0.0192159127 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0029411985 -0.0033903266 -0.0025528746 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071997468 0.0117641533 -0.0014001658 0.0252281684 -0.0086562800 0.0060989678 0.0219088009 0.0129970335 0.0727020307 -0.0343248458 0.0236915268 -0.0148775928 0.0006557324 -0.0011672829 0.0027026079 -0.0199473111 -0.0130185424 -0.0541575933 0.0057419693 0.0086372666 -0.0050672371 -0.0249186210 -0.0371935401 0.0055224336 0.0013666386 0.0001547372 -0.0003644458 0.0019462885 0.0004611734 0.0106097820 Projected Ivec Gradient: RMS= 0.01132 MAX= 0.07270 Leave Link 1003 at Mon Nov 16 10:58:42 2009, MaxMem= 104857600 cpu: 81.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.086488566 RMS 0.014209057 Leave Link 716 at Mon Nov 16 10:58:42 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 Mon Nov 16 10:58:43 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= 84.736354899 ECS= 2.039099291 EG= 0.223070180 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.998524370 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 118.2829462052 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 Mon Nov 16 10:58:47 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 Mon Nov 16 10:58:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:58:48 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 Mon Nov 16 10:58:48 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= 0.217944865720085 DIIS: error= 5.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.217944865720085 IErMin= 1 ErrMin= 5.09D-03 ErrMax= 5.09D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.09D-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=2.33D-03 MaxDP=1.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213562134313705 Delta-E= -0.004382731406 Rises=F Damp=F DIIS: error= 2.57D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213562134313705 IErMin= 2 ErrMin= 2.57D-03 ErrMax= 2.57D-03 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 Coeff-Com: -0.571D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D+00 0.156D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.93D-03 MaxDP=1.46D-02 DE=-4.38D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212176819866798 Delta-E= -0.001385314447 Rises=F Damp=F DIIS: error= 6.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212176819866798 IErMin= 3 ErrMin= 6.99D-04 ErrMax= 6.99D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.99D-03 Coeff-Com: 0.319D+00-0.105D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.317D+00-0.104D+01 0.173D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=7.94D-03 DE=-1.39D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211924860834088 Delta-E= -0.000251959033 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211924860834088 IErMin= 4 ErrMin= 2.64D-04 ErrMax= 2.64D-04 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: -0.304D+00 0.103D+01-0.199D+01 0.226D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.304D+00 0.103D+01-0.198D+01 0.225D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.74D-04 MaxDP=5.09D-03 DE=-2.52D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211829802423893 Delta-E= -0.000095058410 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211829802423893 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.863D-01-0.311D+00 0.722D+00-0.148D+01 0.198D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.862D-01-0.311D+00 0.721D+00-0.148D+01 0.198D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=3.25D-03 DE=-9.51D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211798963547437 Delta-E= -0.000030838876 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211798963547437 IErMin= 6 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.526D-01-0.150D+00 0.472D+00-0.115D+01 0.179D+01 Coeff: -0.136D-01 0.526D-01-0.150D+00 0.472D+00-0.115D+01 0.179D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=1.33D-03 DE=-3.08D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211794580881517 Delta-E= -0.000004382666 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211794580881517 IErMin= 7 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.952D-02-0.320D-02-0.824D-01 0.348D+00-0.823D+00 Coeff-Com: 0.156D+01 Coeff: -0.336D-02 0.952D-02-0.320D-02-0.824D-01 0.348D+00-0.823D+00 Coeff: 0.156D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=2.41D-04 DE=-4.38D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211794329631431 Delta-E= -0.000000251250 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211794329631431 IErMin= 8 ErrMin= 6.51D-06 ErrMax= 6.51D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-04 0.117D-02-0.921D-02 0.484D-01-0.159D+00 0.366D+00 Coeff-Com: -0.919D+00 0.167D+01 Coeff: -0.972D-04 0.117D-02-0.921D-02 0.484D-01-0.159D+00 0.366D+00 Coeff: -0.919D+00 0.167D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.08D-05 DE=-2.51D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211794302371914 Delta-E= -0.000000027260 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211794302371914 IErMin= 9 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.118D-02 0.106D-02-0.176D-01 0.680D-01-0.161D+00 Coeff-Com: 0.424D+00-0.994D+00 0.168D+01 Coeff: -0.461D-03 0.118D-02 0.106D-02-0.176D-01 0.680D-01-0.161D+00 Coeff: 0.424D+00-0.994D+00 0.168D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=2.32D-05 DE=-2.73D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211794300298038 Delta-E= -0.000000002074 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211794300298038 IErMin=10 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.544D-03-0.123D-03 0.572D-02-0.238D-01 0.572D-01 Coeff-Com: -0.155D+00 0.383D+00-0.793D+00 0.153D+01 Coeff: 0.198D-03-0.544D-03-0.123D-03 0.572D-02-0.238D-01 0.572D-01 Coeff: -0.155D+00 0.383D+00-0.793D+00 0.153D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.45D-07 MaxDP=4.81D-06 DE=-2.07D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211794300196175 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211794300196175 IErMin=11 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 9.47D-13 BMatP= 9.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.111D-03 0.258D-04-0.110D-02 0.516D-02-0.129D-01 Coeff-Com: 0.387D-01-0.104D+00 0.249D+00-0.769D+00 0.159D+01 Coeff: -0.387D-04 0.111D-03 0.258D-04-0.110D-02 0.516D-02-0.129D-01 Coeff: 0.387D-01-0.104D+00 0.249D+00-0.769D+00 0.159D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=1.69D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211794300186114 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211794300186114 IErMin=12 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 8.74D-14 BMatP= 9.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-04-0.125D-03 0.161D-03 0.117D-03-0.159D-02 0.450D-02 Coeff-Com: -0.146D-01 0.403D-01-0.981D-01 0.339D+00-0.912D+00 0.164D+01 Coeff: 0.386D-04-0.125D-03 0.161D-03 0.117D-03-0.159D-02 0.450D-02 Coeff: -0.146D-01 0.403D-01-0.981D-01 0.339D+00-0.912D+00 0.164D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=5.13D-07 DE=-1.01D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211794300184963 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211794300184963 IErMin=13 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 8.18D-15 BMatP= 8.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.502D-04-0.854D-04 0.884D-04 0.205D-03-0.840D-03 Coeff-Com: 0.344D-02-0.108D-01 0.295D-01-0.125D+00 0.393D+00-0.986D+00 Coeff-Com: 0.170D+01 Coeff: -0.148D-04 0.502D-04-0.854D-04 0.884D-04 0.205D-03-0.840D-03 Coeff: 0.344D-02-0.108D-01 0.295D-01-0.125D+00 0.393D+00-0.986D+00 Coeff: 0.170D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.79D-07 DE=-1.15D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211794300184934 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.43D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211794300184934 IErMin=14 ErrMin= 3.43D-09 ErrMax= 3.43D-09 EMaxC= 1.00D-01 BMatC= 5.76D-16 BMatP= 8.18D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-05-0.315D-04 0.548D-04-0.559D-04-0.951D-04 0.417D-03 Coeff-Com: -0.165D-02 0.500D-02-0.130D-01 0.525D-01-0.162D+00 0.430D+00 Coeff-Com: -0.938D+00 0.163D+01 Coeff: 0.935D-05-0.315D-04 0.548D-04-0.559D-04-0.951D-04 0.417D-03 Coeff: -0.165D-02 0.500D-02-0.130D-01 0.525D-01-0.162D+00 0.430D+00 Coeff: -0.938D+00 0.163D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=2.98D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.30D-09 MaxDP=2.98D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211794300185 A.U. after 15 cycles Convg = 0.5297D-08 -V/T = 1.0043 KE=-4.924601207892D+01 PE=-1.667721907818D+02 EE= 9.794705095574D+01 Leave Link 502 at Mon Nov 16 10:58:48 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 Mon Nov 16 10:58:48 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211794300185 ONIOM: gridpoint 2 method: high system: model energy: -230.533216324364 ONIOM: gridpoint 3 method: low system: real energy: 0.137923865785 ONIOM: extrapolated energy = -230.607086758764 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=0.1551) and UGrDif(L=0.1429) is 74.06 degs Angle of Force (L=0.1526) and UGrDif(L=0.1429) is 111.19 degs Angle of Force (L=0.1526) and DerCp (L=0.1551) is 68.08 degs Conical Intersection: SCoef= 0.98586596 EDif= -0.07042935 (' Scaled Projected Gradient of iVec State. ') 0.0193170407 0.0011235734 -0.0241980339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0045930532 -0.0042427677 0.0033775791 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0056176682 0.0058655672 -0.0046781001 0.0346072087 0.0131814208 0.0130263782 0.0622440530 0.0314581119 0.0532908039 -0.0758808240 0.0502626625 -0.0239151269 0.0014562672 -0.0011165735 0.0025859036 -0.0590381562 -0.0334504611 0.0231156220 0.0196920154 0.0181105022 -0.0076919741 0.0086735496 -0.0803630464 -0.0513758985 -0.0035794245 -0.0027467908 0.0065346016 0.0027189915 0.0019178016 0.0099282450 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 10:58:48 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 -0.019317041 -0.001123573 0.024198034 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 0.004593053 0.004242768 -0.003377579 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.005617668 -0.005865567 0.004678100 32 6 -0.034607209 -0.013181421 -0.013026378 33 6 -0.062244053 -0.031458112 -0.053290804 34 6 0.075880824 -0.050262662 0.023915127 35 1 -0.001456267 0.001116573 -0.002585904 36 6 0.059038156 0.033450461 -0.023115622 37 1 -0.019692015 -0.018110502 0.007691974 38 6 -0.008673550 0.080363046 0.051375899 39 1 0.003579425 0.002746791 -0.006534602 40 1 -0.002718991 -0.001917802 -0.009928245 ------------------------------------------------------------------- Cartesian Forces: Max 0.080363046 RMS 0.016948157 Leave Link 716 at Mon Nov 16 10:58:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075593574 RMS 0.011716701 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 --- 0.00520 0.00532 0.00553 0.00662 0.00731 Eigenvalues --- 0.00881 0.01098 0.01467 0.01547 0.01861 Eigenvalues --- 0.01946 0.02100 0.02121 0.02138 0.02607 Eigenvalues --- 0.02795 0.03516 0.03602 0.03642 0.03668 Eigenvalues --- 0.03722 0.03882 0.04326 0.04732 0.04765 Eigenvalues --- 0.04806 0.04858 0.04884 0.04969 0.04979 Eigenvalues --- 0.05069 0.05331 0.05553 0.06262 0.06358 Eigenvalues --- 0.06735 0.06923 0.07368 0.08136 0.08251 Eigenvalues --- 0.08291 0.08327 0.08388 0.08504 0.08588 Eigenvalues --- 0.08597 0.08646 0.09080 0.09366 0.09460 Eigenvalues --- 0.09551 0.11108 0.12116 0.12184 0.12234 Eigenvalues --- 0.12294 0.12490 0.12624 0.13272 0.13626 Eigenvalues --- 0.14427 0.15037 0.15977 0.15996 0.16105 Eigenvalues --- 0.18596 0.19985 0.21238 0.21920 0.21930 Eigenvalues --- 0.21951 0.23043 0.23905 0.26523 0.28905 Eigenvalues --- 0.29788 0.29874 0.30069 0.30405 0.30508 Eigenvalues --- 0.30610 0.30646 0.30760 0.30881 0.31089 Eigenvalues --- 0.31090 0.31093 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 0.34778 0.35294 Eigenvalues --- 0.36480 0.36483 0.36489 0.36515 0.40546 Eigenvalues --- 0.42067 0.44229 0.48860 3.543531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 59.19 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.156 Iteration 1 RMS(Cart)= 0.03563441 RMS(Int)= 0.00093491 Iteration 2 RMS(Cart)= 0.00159209 RMS(Int)= 0.00027909 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00027908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12411 -0.00001 0.00000 0.00001 0.00001 2.12412 R2 2.12535 0.00002 0.00000 -0.00001 -0.00001 2.12534 R3 2.88188 0.00481 0.00000 0.00119 0.00087 2.88274 R4 2.79965 -0.00140 0.00000 0.00372 0.00375 2.80340 R5 2.12059 0.00000 0.00000 -0.00001 -0.00001 2.12059 R6 2.12126 0.00000 0.00000 0.00001 0.00001 2.12127 R7 2.87569 0.00673 0.00000 0.00251 0.00229 2.87798 R8 2.12102 0.00001 0.00000 0.00000 0.00000 2.12102 R9 2.11959 -0.00001 0.00000 0.00001 0.00001 2.11960 R10 2.86908 0.00361 0.00000 0.00242 0.00218 2.87126 R11 2.11995 -0.00899 0.00000 -0.00237 -0.00188 2.11807 R12 2.11990 -0.00001 0.00000 0.00000 0.00000 2.11990 R13 2.86485 -0.00118 0.00000 0.00030 0.00049 2.86535 R14 3.04293 -0.01113 0.00000 -0.00975 -0.00916 3.03377 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R16 2.11998 0.00002 0.00000 0.00000 0.00000 2.11998 R17 2.87322 0.00303 0.00000 0.00204 0.00186 2.87508 R18 2.11926 0.00000 0.00000 0.00000 0.00000 2.11925 R19 2.12013 -0.00002 0.00000 0.00001 0.00001 2.12014 R20 2.86816 0.00475 0.00000 0.00195 0.00178 2.86994 R21 2.12534 0.00000 0.00000 0.00000 0.00000 2.12534 R22 2.11984 0.00001 0.00000 -0.00001 -0.00001 2.11984 R23 2.86698 0.00399 0.00000 0.00196 0.00167 2.86864 R24 2.11950 0.00001 0.00000 -0.00001 -0.00001 2.11950 R25 2.12109 -0.00001 0.00000 0.00001 0.00001 2.12110 R26 2.87202 0.00480 0.00000 0.00183 0.00166 2.87368 R27 2.12060 0.00000 0.00000 -0.00001 -0.00001 2.12059 R28 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87889 0.00294 0.00000 0.00032 0.00008 2.87897 R30 2.12547 -0.00001 0.00000 0.00001 0.00001 2.12548 R31 2.12400 0.00001 0.00000 0.00000 0.00000 2.12400 R32 2.79164 0.00045 0.00000 0.00186 0.00198 2.79362 R33 2.64942 -0.01293 0.00000 -0.00702 -0.00683 2.64259 R34 2.82038 0.01750 0.00000 0.02874 0.02855 2.84893 R35 2.72433 -0.06208 0.00000 0.00683 0.00713 2.73146 R36 2.02972 -0.00200 0.00000 -0.00106 -0.00106 2.02866 R37 3.01927 -0.04482 0.00000 -0.13783 -0.13719 2.88208 R38 2.02954 -0.00486 0.00000 -0.00065 -0.00065 2.02889 R39 2.72152 0.06481 0.00000 0.01572 0.01571 2.73723 R40 2.03174 0.00007 0.00000 -0.00037 -0.00037 2.03137 R41 2.86391 -0.01451 0.00000 0.02460 0.02420 2.88811 R42 2.03536 0.00145 0.00000 0.00193 0.00193 2.03729 A1 1.86883 -0.00093 0.00000 0.00191 0.00185 1.87068 A2 1.89553 -0.00012 0.00000 -0.00097 -0.00092 1.89462 A3 1.91866 0.00170 0.00000 -0.00122 -0.00099 1.91767 A4 1.90020 0.00425 0.00000 0.00560 0.00579 1.90598 A5 1.92215 0.00259 0.00000 0.00593 0.00595 1.92810 A6 1.95616 -0.00722 0.00000 -0.01072 -0.01118 1.94498 A7 1.90436 0.00133 0.00000 -0.00008 -0.00013 1.90422 A8 1.87841 0.00009 0.00000 0.00170 0.00201 1.88042 A9 1.99000 -0.00236 0.00000 -0.00351 -0.00393 1.98606 A10 1.86981 -0.00035 0.00000 0.00074 0.00067 1.87049 A11 1.91170 0.00020 0.00000 -0.00163 -0.00137 1.91033 A12 1.90563 0.00120 0.00000 0.00309 0.00307 1.90871 A13 1.90994 -0.00188 0.00000 -0.00262 -0.00255 1.90739 A14 1.90992 0.00118 0.00000 0.00169 0.00158 1.91149 A15 1.95808 0.00115 0.00000 0.00221 0.00228 1.96036 A16 1.86983 0.00018 0.00000 -0.00027 -0.00026 1.86957 A17 1.91355 0.00031 0.00000 -0.00122 -0.00141 1.91214 A18 1.90041 -0.00097 0.00000 0.00012 0.00027 1.90067 A19 1.90183 0.00019 0.00000 0.00232 0.00219 1.90402 A20 1.91186 -0.00331 0.00000 0.00042 0.00064 1.91250 A21 1.98377 0.01219 0.00000 0.00365 0.00313 1.98690 A22 1.86308 0.00145 0.00000 -0.00164 -0.00169 1.86139 A23 1.88926 -0.00954 0.00000 -0.00610 -0.00565 1.88361 A24 1.91006 -0.00162 0.00000 0.00096 0.00100 1.91106 A25 1.90978 0.00265 0.00000 -0.00088 -0.00096 1.90882 A26 1.92735 0.00512 0.00000 0.00134 0.00124 1.92858 A27 1.93716 -0.01318 0.00000 -0.00067 -0.00036 1.93679 A28 1.86879 -0.00206 0.00000 -0.00006 -0.00002 1.86877 A29 1.91195 0.00565 0.00000 0.00065 0.00057 1.91251 A30 1.90753 0.00231 0.00000 -0.00035 -0.00045 1.90708 A31 1.91016 0.00221 0.00000 -0.00098 -0.00086 1.90930 A32 1.90500 -0.00191 0.00000 -0.00012 -0.00007 1.90493 A33 1.94931 -0.00051 0.00000 0.00271 0.00244 1.95176 A34 1.86641 -0.00007 0.00000 -0.00052 -0.00056 1.86586 A35 1.90698 -0.00107 0.00000 -0.00215 -0.00206 1.90492 A36 1.92408 0.00139 0.00000 0.00090 0.00097 1.92505 A37 1.91217 -0.00027 0.00000 0.00047 0.00047 1.91265 A38 1.90439 -0.00332 0.00000 -0.00173 -0.00153 1.90286 A39 1.97563 0.00604 0.00000 0.00279 0.00246 1.97809 A40 1.86462 0.00092 0.00000 -0.00033 -0.00038 1.86423 A41 1.89436 -0.00386 0.00000 -0.00043 -0.00036 1.89400 A42 1.90941 0.00024 0.00000 -0.00094 -0.00080 1.90861 A43 1.90299 0.00162 0.00000 0.00079 0.00085 1.90383 A44 1.91334 -0.00180 0.00000 -0.00117 -0.00131 1.91203 A45 1.95443 0.00026 0.00000 0.00105 0.00121 1.95564 A46 1.87080 0.00004 0.00000 -0.00018 -0.00016 1.87064 A47 1.90522 -0.00158 0.00000 -0.00074 -0.00069 1.90453 A48 1.91511 0.00145 0.00000 0.00020 0.00006 1.91516 A49 1.91073 -0.00188 0.00000 -0.00210 -0.00164 1.90909 A50 1.90531 -0.00188 0.00000 0.00212 0.00229 1.90761 A51 1.99508 0.00644 0.00000 -0.00012 -0.00120 1.99387 A52 1.86860 0.00094 0.00000 0.00039 0.00023 1.86884 A53 1.89924 -0.00360 0.00000 -0.00227 -0.00204 1.89720 A54 1.88062 -0.00027 0.00000 0.00207 0.00250 1.88312 A55 1.88943 0.00185 0.00000 0.00236 0.00272 1.89215 A56 1.90446 0.00503 0.00000 0.00167 0.00152 1.90597 A57 1.96264 -0.01215 0.00000 -0.00889 -0.00927 1.95337 A58 1.86732 -0.00156 0.00000 0.00167 0.00161 1.86893 A59 1.91292 0.00364 0.00000 0.00306 0.00302 1.91594 A60 1.92431 0.00366 0.00000 0.00068 0.00093 1.92525 A61 2.10865 -0.00172 0.00000 0.00338 0.00359 2.11224 A62 2.11382 0.00035 0.00000 0.00304 0.00317 2.11700 A63 2.05626 0.00154 0.00000 -0.00700 -0.00739 2.04886 A64 2.01209 -0.02856 0.00000 -0.02468 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0.00378 0.00384 -0.47046 D61 -1.11509 0.00122 0.00000 0.01170 0.01160 -1.10349 D62 0.92798 0.00119 0.00000 0.01127 0.01115 0.93914 D63 3.05785 0.00195 0.00000 0.01141 0.01112 3.06897 D64 3.04122 0.00033 0.00000 0.00956 0.00963 3.05085 D65 -1.19889 0.00029 0.00000 0.00913 0.00918 -1.18971 D66 0.93098 0.00105 0.00000 0.00927 0.00914 0.94012 D67 1.01265 0.00125 0.00000 0.01071 0.01072 1.02338 D68 3.05572 0.00121 0.00000 0.01028 0.01027 3.06600 D69 -1.09760 0.00198 0.00000 0.01042 0.01024 -1.08736 D70 0.44290 0.00188 0.00000 0.01330 0.01341 0.45631 D71 2.48318 0.00087 0.00000 0.01379 0.01407 2.49725 D72 -1.69263 0.00347 0.00000 0.01793 0.01815 -1.67447 D73 -1.66606 0.00075 0.00000 0.01212 0.01204 -1.65402 D74 0.37422 -0.00027 0.00000 0.01262 0.01269 0.38692 D75 2.48160 0.00233 0.00000 0.01676 0.01678 2.49838 D76 2.57176 0.00078 0.00000 0.01266 0.01260 2.58435 D77 -1.67115 -0.00023 0.00000 0.01315 0.01325 -1.65790 D78 0.43623 0.00237 0.00000 0.01729 0.01734 0.45357 D79 3.06665 -0.00203 0.00000 -0.01602 -0.01588 3.05077 D80 -1.19016 -0.00016 0.00000 -0.01185 -0.01165 -1.20181 D81 0.95070 -0.00013 0.00000 -0.01582 -0.01563 0.93507 D82 0.92487 -0.00134 0.00000 -0.01150 -0.01138 0.91348 D83 2.95124 0.00053 0.00000 -0.00733 -0.00715 2.94409 D84 -1.19109 0.00056 0.00000 -0.01130 -0.01113 -1.20222 D85 -1.09551 -0.00043 0.00000 -0.01189 -0.01192 -1.10744 D86 0.93086 0.00144 0.00000 -0.00772 -0.00769 0.92317 D87 3.07172 0.00147 0.00000 -0.01168 -0.01167 3.06005 D88 1.08279 -0.00175 0.00000 -0.00295 -0.00272 1.08007 D89 -1.95529 -0.00381 0.00000 0.00422 0.00476 -1.95053 D90 -1.01968 0.00137 0.00000 -0.00221 -0.00215 -1.02183 D91 2.22543 -0.00069 0.00000 0.00496 0.00533 2.23076 D92 -3.07076 -0.00109 0.00000 -0.00649 -0.00650 -3.07726 D93 0.17434 -0.00315 0.00000 0.00068 0.00098 0.17533 D94 -3.03205 -0.01872 0.00000 -0.02585 -0.02665 -3.05871 D95 0.12162 -0.00099 0.00000 0.00435 0.00364 0.12527 D96 0.00935 -0.01679 0.00000 -0.03223 -0.03327 -0.02392 D97 -3.12016 0.00094 0.00000 -0.00203 -0.00297 -3.12313 D98 2.27737 -0.04120 0.00000 -0.05179 -0.05223 2.22514 D99 -0.50962 -0.02004 0.00000 -0.06760 -0.06784 -0.57746 D100 -0.76372 -0.04301 0.00000 -0.04541 -0.04562 -0.80934 D101 2.73248 -0.02185 0.00000 -0.06122 -0.06123 2.67125 D102 0.08832 0.01647 0.00000 0.04259 0.04170 0.13002 D103 -3.11498 0.02188 0.00000 0.04143 0.04095 -3.07403 D104 -3.06540 -0.00130 0.00000 0.01227 0.01125 -3.05415 D105 0.01449 0.00410 0.00000 0.01111 0.01050 0.02499 D106 1.27176 0.03790 0.00000 0.05396 0.05407 1.32583 D107 -2.90689 0.00787 0.00000 0.03650 0.03641 -2.87047 D108 -2.20674 0.01912 0.00000 0.07004 0.06995 -2.13679 D109 -0.10220 -0.01092 0.00000 0.05258 0.05230 -0.04990 D110 3.03191 0.02052 0.00000 0.02918 0.02907 3.06097 D111 0.62541 0.03049 0.00000 -0.02650 -0.02663 0.59878 D112 -0.04761 0.01497 0.00000 0.03015 0.02962 -0.01799 D113 -2.45411 0.02493 0.00000 -0.02553 -0.02608 -2.48019 D114 2.62625 -0.02540 0.00000 -0.06940 -0.06998 2.55627 D115 -1.20191 -0.03513 0.00000 -0.03161 -0.03141 -1.23331 D116 0.63808 0.00210 0.00000 -0.06145 -0.06187 0.57621 D117 3.09311 -0.00763 0.00000 -0.02366 -0.02330 3.06981 Item Value Threshold Converged? Maximum Force 0.075594 0.000450 NO RMS Force 0.011717 0.000300 NO Maximum Displacement 0.178611 0.001800 NO RMS Displacement 0.035642 0.001200 NO Predicted change in Energy=-2.554962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 10:58:51 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 -0.412565 1.659709 1.833283 2 1 0 -0.592786 0.587443 1.548291 3 1 0 -1.326877 2.015516 2.383137 4 6 0 -0.243520 2.479149 0.557728 5 1 0 -0.298418 3.570648 0.812427 6 1 0 -1.114170 2.251196 -0.113143 7 6 0 1.054842 2.196644 -0.186490 8 1 0 1.437265 1.183006 0.106875 9 1 0 0.855685 2.167727 -1.289932 10 6 0 2.120218 3.242987 0.094095 11 1 0 2.194376 3.403031 1.200963 12 1 0 1.810208 4.224258 -0.352494 13 6 0 3.497678 2.867330 -0.416377 14 1 0 3.630723 3.266614 -1.455886 15 1 0 3.603983 1.752117 -0.475805 16 6 0 4.585094 3.427815 0.488125 17 1 0 5.531100 3.553790 -0.100839 18 1 0 4.281171 4.448999 0.839609 19 6 0 4.854899 2.520539 1.675780 20 1 0 3.927532 1.932783 1.919574 21 1 0 5.646198 1.776543 1.395280 22 6 0 5.290102 3.272708 2.920460 23 1 0 6.266077 3.786196 2.716093 24 1 0 4.538569 4.071710 3.158505 25 6 0 5.454168 2.349213 4.117424 26 1 0 5.688813 1.312258 3.758360 27 1 0 6.328830 2.690882 4.732433 28 6 0 4.236140 2.286103 5.030348 29 1 0 4.425285 1.509726 5.821886 30 1 0 4.117141 3.272050 5.556713 31 6 0 3.004469 1.950549 4.284815 32 6 0 2.880146 0.732409 3.609391 33 6 0 1.898224 2.958990 4.105691 34 6 0 1.659998 0.609774 2.844236 35 1 0 3.607189 -0.053548 3.687641 36 6 0 1.534889 3.086151 2.629940 37 1 0 1.622065 3.718148 4.812887 38 6 0 0.785804 1.755971 2.702420 39 1 0 1.433868 -0.310419 2.336651 40 1 0 0.952982 3.976865 2.455918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124035 0.000000 3 H 1.124680 1.809765 0.000000 4 C 1.525483 2.163736 2.172725 0.000000 5 H 2.169531 3.086691 2.437888 1.122165 0.000000 6 H 2.151902 2.408377 2.516387 1.122525 1.806401 7 C 2.553637 2.883344 3.508329 1.522962 2.171874 8 H 2.574801 2.559977 3.676265 2.169861 3.035002 9 H 3.408961 3.556807 4.275299 2.172346 2.778499 10 C 3.456376 4.065340 4.316117 2.526986 2.544241 11 H 3.199241 3.976989 3.965092 2.685264 2.528453 12 H 4.036738 4.755395 4.712061 2.844592 2.496106 13 C 4.670044 5.078356 5.642623 3.885373 4.051538 14 H 5.454259 5.834471 6.393836 4.436721 4.547067 15 H 4.633905 4.802738 5.705813 4.049697 4.493921 16 C 5.469208 6.000175 6.366872 4.921415 4.896352 17 H 6.531119 7.001487 7.454413 5.910567 5.900646 18 H 5.549656 6.258538 6.305119 4.942934 4.663140 19 C 5.339664 5.781901 6.242576 5.219734 5.329614 20 H 4.349535 4.730863 5.275467 4.421630 4.665515 21 H 6.075697 6.353132 7.046754 5.990319 6.236745 22 C 6.025290 6.610738 6.756749 6.069036 5.980311 23 H 7.064386 7.657661 7.803788 6.981530 6.838347 24 H 5.664600 6.408097 6.263592 5.671743 5.399221 25 C 6.333345 6.802200 7.007259 6.719521 6.745899 26 H 6.407297 6.698376 7.183712 6.840925 7.044557 27 H 7.410451 7.903921 8.036489 7.789016 7.749893 28 C 5.676623 6.191017 6.166693 6.333162 6.324803 29 H 6.271861 6.655468 6.720728 7.102737 7.187172 30 H 6.081267 6.742253 6.425558 6.680861 6.488033 31 C 4.215533 4.720896 4.730873 4.971923 5.058780 32 C 3.854399 4.041090 4.566082 4.703301 5.097242 33 C 3.491664 4.285984 3.776058 4.171972 4.005615 34 C 2.533753 2.599040 3.333189 3.513696 4.090284 35 H 4.746821 4.756835 5.507065 5.571254 6.054372 36 C 2.542042 3.455504 3.065433 2.797365 2.626615 37 H 4.153905 5.036315 4.183169 4.808523 4.440010 38 C 1.483493 2.144290 2.152377 2.486402 2.835606 39 H 2.746652 2.352657 3.610242 3.709432 4.515170 40 H 2.760725 3.834236 3.008312 2.697757 2.105250 6 7 8 9 10 6 H 0.000000 7 C 2.170938 0.000000 8 H 2.774754 1.122396 0.000000 9 H 2.296112 1.121644 1.805265 0.000000 10 C 3.389375 1.519403 2.170279 2.161194 0.000000 11 H 3.741667 2.163084 2.588196 3.085875 1.120834 12 H 3.535852 2.170104 3.098277 2.453411 1.121803 13 C 4.662694 2.543642 2.712202 2.869263 1.516277 14 H 5.034683 3.064533 3.405128 2.989302 2.164399 15 H 4.758316 2.603733 2.314750 2.896321 2.179229 16 C 5.850433 3.799153 3.885015 4.319467 2.503005 17 H 6.771744 4.678254 4.735319 5.019424 3.430556 18 H 5.903201 4.066347 4.392199 4.633908 2.584565 19 C 6.237193 4.244218 3.991325 4.991356 3.240700 20 H 5.445373 3.571761 3.170090 4.448862 2.883643 21 H 6.942853 4.874323 4.441552 5.505670 4.034362 22 C 7.159674 5.361760 5.208403 6.213891 4.247044 23 H 8.051636 6.173218 6.074705 6.923873 4.935392 24 H 6.780222 5.180851 5.222561 6.080903 3.990716 25 C 7.813473 6.156380 5.794830 7.100597 5.301059 26 H 7.883573 6.149607 5.605864 7.041038 5.467123 27 H 8.892197 7.228763 6.899049 8.154623 6.287401 28 C 7.421761 6.110978 5.769845 7.168503 5.455213 29 H 8.152295 6.923317 6.457272 7.984545 6.412887 30 H 7.781775 6.596859 6.422350 7.663757 5.816248 31 C 6.032877 4.884073 4.527740 5.978482 4.473749 32 C 5.667322 4.459196 3.814783 5.491990 4.386092 33 C 5.232022 4.440189 4.399674 5.552093 4.027759 34 C 4.374513 3.474143 2.805593 4.490599 3.835217 35 H 6.484523 5.156232 4.365722 6.105823 5.098216 36 C 3.903738 2.992315 3.161859 4.082919 2.607244 37 H 5.822774 5.256470 5.348612 6.343149 4.768745 38 C 3.432571 2.934684 2.736703 4.014138 3.285610 39 H 4.365302 3.577047 2.683697 4.430306 4.257561 40 H 3.721710 3.187771 3.682144 4.160991 2.734817 11 12 13 14 15 11 H 0.000000 12 H 1.798674 0.000000 13 C 2.145078 2.166308 0.000000 14 H 3.023334 2.334273 1.121475 0.000000 15 H 2.743002 3.056848 1.121843 1.804155 0.000000 16 C 2.494852 3.006818 1.521427 2.171632 2.167879 17 H 3.584849 3.789182 2.169239 2.351607 2.664658 18 H 2.362063 2.752686 2.166343 2.662783 3.076048 19 C 2.842996 4.035678 2.517823 3.444207 2.604722 20 H 2.383666 3.859562 2.552415 3.641556 2.423874 21 H 3.820772 4.874510 3.014641 3.796261 2.769873 22 C 3.543610 4.871071 3.809409 4.680382 4.085316 23 H 4.361328 5.427973 4.280271 4.961901 4.627357 24 H 3.126395 4.449083 3.913281 4.771265 4.411595 25 C 4.499169 6.064190 4.965043 5.935348 4.987730 26 H 4.808608 6.357865 4.964651 5.936633 4.740058 27 H 5.483807 6.973211 5.878503 6.775436 5.952462 28 C 4.481129 6.214224 5.527202 6.587804 5.567987 29 H 5.469414 7.233967 6.451315 7.528874 6.355643 30 H 4.763060 6.414622 6.018749 7.029451 6.242179 31 C 3.503726 5.301004 4.815075 5.922826 4.802321 32 C 3.661015 5.388350 4.598483 5.713370 4.272303 33 C 2.953359 4.635091 4.797474 5.833295 5.035500 34 C 3.284539 4.827644 4.370953 5.425274 4.013315 35 H 4.486374 6.152354 5.038501 6.122083 4.538141 36 C 1.605401 3.204060 3.630492 4.595548 3.963136 37 H 3.670536 5.193525 5.620233 6.598189 5.980262 38 C 2.636523 4.058859 4.279751 5.259953 4.247736 39 H 3.957003 5.285492 4.683649 5.657267 4.107719 40 H 1.856141 2.946730 3.994575 4.793429 4.535671 16 17 18 19 20 16 C 0.000000 17 H 1.121461 0.000000 18 H 1.121930 1.802267 0.000000 19 C 1.518707 2.163615 2.178831 0.000000 20 H 2.171764 3.046500 2.760929 1.124679 0.000000 21 H 2.162307 2.325989 3.051900 1.121769 1.803637 22 C 2.537193 3.043901 2.594522 1.518021 2.157259 23 H 2.813891 2.920498 2.810757 2.162304 3.088426 24 H 2.747308 3.446257 2.363447 2.169025 2.546238 25 C 3.884647 4.387558 4.065599 2.519941 2.708242 26 H 4.048237 4.465732 4.509957 2.548038 2.620744 27 H 4.647347 4.974082 4.736872 3.397737 3.775330 28 C 4.696495 5.441785 4.716189 3.419203 3.145948 29 H 5.670416 6.362365 5.786465 4.289115 3.956611 30 H 5.092527 5.838369 4.864482 4.021281 3.880511 31 C 4.369845 5.309256 4.443159 3.249006 2.539040 32 C 4.462552 5.362234 4.842273 3.291795 2.322369 33 C 4.530547 5.589855 4.308812 3.852095 3.154410 34 C 4.695615 5.685607 5.062483 3.901757 2.783355 35 H 4.828364 5.573769 5.370146 3.497183 2.678468 36 C 3.742707 4.862668 3.550310 3.500401 2.749476 37 H 5.250467 6.281104 4.836520 4.661215 4.107794 38 C 4.704548 5.797262 4.789578 4.265687 3.242617 39 H 5.227013 6.136837 5.744591 4.489379 3.379980 40 H 4.167242 5.260720 3.729908 4.237270 3.648820 21 22 23 24 25 21 H 0.000000 22 C 2.165985 0.000000 23 H 2.483446 1.121589 0.000000 24 H 3.098968 1.122440 1.805971 0.000000 25 C 2.788350 1.520685 2.165143 2.173670 0.000000 26 H 2.408636 2.168966 2.745892 3.049174 1.122168 27 H 3.526839 2.168115 2.295490 2.754808 1.122500 28 C 3.932128 2.556531 3.424426 2.604544 1.523484 29 H 4.599637 3.503467 4.268111 3.697322 2.160678 30 H 4.678898 2.885423 3.598804 2.562900 2.170442 31 C 3.918982 2.972151 4.058149 2.849800 2.487564 32 C 3.693717 3.568702 4.646302 3.755609 3.081840 33 C 4.774078 3.606664 4.657617 3.017736 3.607867 34 C 4.398933 4.502742 5.596610 4.513307 4.363758 35 H 3.572354 3.805882 4.770453 4.262066 3.060932 36 C 4.488020 3.771051 4.783473 3.205121 4.256340 37 H 5.625257 4.151408 5.095883 3.371644 4.128276 38 C 5.033137 4.757807 5.844261 4.433272 4.914040 39 H 4.794299 5.296241 6.346374 5.433016 5.138833 40 H 5.290808 4.418398 5.322877 3.655005 5.066609 26 27 28 29 30 26 H 0.000000 27 H 1.805282 0.000000 28 C 2.162541 2.152196 0.000000 29 H 2.427681 2.491088 1.124753 0.000000 30 H 3.089500 2.430794 1.123972 1.808605 0.000000 31 C 2.808963 3.435088 1.478320 2.139072 2.145258 32 C 2.871764 4.121924 2.504357 2.808346 3.431034 33 C 4.147401 4.482740 2.602618 3.381084 2.669657 34 C 4.190520 5.449246 3.771694 4.162106 4.525793 35 H 2.490700 4.003849 2.769911 2.769135 3.848776 36 C 4.655654 5.249626 3.701187 4.585632 3.907503 37 H 4.841361 4.818235 2.988551 3.708538 2.641532 38 C 5.035016 5.976633 4.195844 4.799742 4.641475 39 H 4.770628 6.221593 4.674469 4.940482 5.513877 40 H 5.587896 5.977960 4.501721 5.428941 4.485933 31 32 33 34 35 31 C 0.000000 32 C 1.398398 0.000000 33 C 1.507586 2.483575 0.000000 34 C 2.383390 1.445429 2.677095 0.000000 35 H 2.176302 1.073519 3.488655 2.223259 0.000000 36 C 2.487542 2.882558 1.525130 2.488779 3.907796 37 H 2.305279 3.456271 1.073644 3.679541 4.408241 38 C 2.732089 2.501309 2.157291 1.448481 3.493599 39 H 3.372552 2.190680 3.746220 1.074956 2.571863 40 H 3.414589 3.946005 2.156688 3.462364 4.980581 36 37 38 39 40 36 C 0.000000 37 H 2.274263 0.000000 38 C 1.528320 3.000590 0.000000 39 H 3.410706 4.732496 2.196302 0.000000 40 H 1.078087 2.463718 2.240776 4.315817 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): 0.7415813 0.4845446 0.3408602 Leave Link 202 at Mon Nov 16 10:58:51 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 Mon Nov 16 10:58:51 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= 561.219913285 ECS= 6.340395597 EG= 0.732193280 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.292502161 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 655.7323536695 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 Mon Nov 16 10:58:51 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 Mon Nov 16 10:58:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:58:52 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 Mon Nov 16 10:58:52 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= 0.151435677708378 DIIS: error= 5.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.151435677708378 IErMin= 1 ErrMin= 5.26D-03 ErrMax= 5.26D-03 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.26D-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=9.93D-04 MaxDP=1.69D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.144119466774782 Delta-E= -0.007316210934 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.144119466774782 IErMin= 2 ErrMin= 2.61D-03 ErrMax= 2.61D-03 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: -0.524D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.511D+00 0.151D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=7.46D-04 MaxDP=1.50D-02 DE=-7.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.142192064855067 Delta-E= -0.001927401920 Rises=F Damp=F DIIS: error= 7.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.142192064855067 IErMin= 3 ErrMin= 7.77D-04 ErrMax= 7.77D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.77D-03 Coeff-Com: 0.250D+00-0.868D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D+00-0.861D+00 0.161D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=7.78D-03 DE=-1.93D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.141874553380262 Delta-E= -0.000317511475 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.141874553380262 IErMin= 4 ErrMin= 3.12D-04 ErrMax= 3.12D-04 EMaxC= 1.00D-01 BMatC= 6.56D-06 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: -0.894D-01 0.346D+00-0.968D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.892D-01 0.345D+00-0.965D+00 0.171D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=4.62D-03 DE=-3.18D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.141749175497239 Delta-E= -0.000125377883 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.141749175497239 IErMin= 5 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 6.56D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.124D-01 0.355D-01 0.405D-01-0.940D+00 0.188D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-01 0.354D-01 0.404D-01-0.938D+00 0.187D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=3.97D-03 DE=-1.25D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.141682073902416 Delta-E= -0.000067101595 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.141682073902416 IErMin= 6 ErrMin= 9.48D-05 ErrMax= 9.48D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02-0.320D-01 0.991D-01-0.133D+00-0.389D+00 0.145D+01 Coeff: 0.902D-02-0.320D-01 0.991D-01-0.133D+00-0.389D+00 0.145D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.87D-03 DE=-6.71D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.141664397858222 Delta-E= -0.000017676044 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.141664397858222 IErMin= 7 ErrMin= 4.38D-05 ErrMax= 4.38D-05 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-03-0.529D-02 0.198D-01 0.133D-01-0.155D+00-0.238D+00 Coeff-Com: 0.136D+01 Coeff: 0.807D-03-0.529D-02 0.198D-01 0.133D-01-0.155D+00-0.238D+00 Coeff: 0.136D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.18D-05 MaxDP=1.06D-03 DE=-1.77D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.141660319112020 Delta-E= -0.000004078746 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.141660319112020 IErMin= 8 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.367D-02 0.823D-02 0.554D-02-0.692D-03-0.110D+00 Coeff-Com: -0.931D-01 0.119D+01 Coeff: 0.109D-02-0.367D-02 0.823D-02 0.554D-02-0.692D-03-0.110D+00 Coeff: -0.931D-01 0.119D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=3.15D-04 DE=-4.08D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.141659868279362 Delta-E= -0.000000450833 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.141659868279362 IErMin= 9 ErrMin= 5.92D-06 ErrMax= 5.92D-06 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-04 0.390D-03-0.140D-02 0.235D-02 0.439D-02 0.170D-01 Coeff-Com: -0.623D-01-0.207D+00 0.125D+01 Coeff: -0.893D-04 0.390D-03-0.140D-02 0.235D-02 0.439D-02 0.170D-01 Coeff: -0.623D-01-0.207D+00 0.125D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=7.27D-05 DE=-4.51D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.141659825240026 Delta-E= -0.000000043039 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.141659825240026 IErMin=10 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 6.60D-10 BMatP= 5.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03 0.116D-02-0.246D-02 0.294D-02-0.175D-02-0.340D-02 Coeff-Com: 0.153D-01 0.395D-01-0.475D+00 0.142D+01 Coeff: -0.336D-03 0.116D-02-0.246D-02 0.294D-02-0.175D-02-0.340D-02 Coeff: 0.153D-01 0.395D-01-0.475D+00 0.142D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.96D-05 DE=-4.30D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.141659818873450 Delta-E= -0.000000006367 Rises=F Damp=F DIIS: error= 9.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.141659818873450 IErMin=11 ErrMin= 9.39D-07 ErrMax= 9.39D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 6.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-04 0.836D-04-0.358D-05-0.982D-05 0.241D-04 0.168D-02 Coeff-Com: -0.866D-02-0.151D-01 0.181D+00-0.829D+00 0.167D+01 Coeff: -0.298D-04 0.836D-04-0.358D-05-0.982D-05 0.241D-04 0.168D-02 Coeff: -0.866D-02-0.151D-01 0.181D+00-0.829D+00 0.167D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=1.64D-05 DE=-6.37D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.141659817644040 Delta-E= -0.000000001229 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.141659817644040 IErMin=12 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 9.58D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-05-0.110D-04 0.113D-04 0.378D-04-0.211D-03-0.995D-04 Coeff-Com: 0.140D-02 0.169D-02-0.244D-01 0.142D+00-0.501D+00 0.138D+01 Coeff: 0.209D-05-0.110D-04 0.113D-04 0.378D-04-0.211D-03-0.995D-04 Coeff: 0.140D-02 0.169D-02-0.244D-01 0.142D+00-0.501D+00 0.138D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=4.21D-06 DE=-1.23D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.141659817548771 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 9.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.141659817548771 IErMin=13 ErrMin= 9.95D-08 ErrMax= 9.95D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 9.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-05 0.208D-04-0.328D-04 0.363D-04-0.273D-04 0.349D-04 Coeff-Com: -0.165D-03-0.325D-04 0.223D-02-0.101D-01 0.538D-01-0.419D+00 Coeff-Com: 0.137D+01 Coeff: -0.611D-05 0.208D-04-0.328D-04 0.363D-04-0.273D-04 0.349D-04 Coeff: -0.165D-03-0.325D-04 0.223D-02-0.101D-01 0.538D-01-0.419D+00 Coeff: 0.137D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=1.19D-06 DE=-9.53D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.141659817538425 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.141659817538425 IErMin=14 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-05-0.713D-05 0.132D-04-0.960D-05-0.103D-04-0.341D-05 Coeff-Com: 0.641D-04 0.154D-03-0.178D-02 0.824D-02-0.206D-01 0.878D-01 Coeff-Com: -0.505D+00 0.143D+01 Coeff: 0.204D-05-0.713D-05 0.132D-04-0.960D-05-0.103D-04-0.341D-05 Coeff: 0.641D-04 0.154D-03-0.178D-02 0.824D-02-0.206D-01 0.878D-01 Coeff: -0.505D+00 0.143D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=4.32D-07 DE=-1.03D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.141659817536834 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.141659817536834 IErMin=15 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-06-0.914D-06 0.266D-05-0.257D-05 0.417D-06 0.916D-05 Coeff-Com: -0.197D-04-0.416D-04 0.489D-03-0.217D-02 0.541D-02-0.187D-01 Coeff-Com: 0.108D+00-0.526D+00 0.143D+01 Coeff: 0.223D-06-0.914D-06 0.266D-05-0.257D-05 0.417D-06 0.916D-05 Coeff: -0.197D-04-0.416D-04 0.489D-03-0.217D-02 0.541D-02-0.187D-01 Coeff: 0.108D+00-0.526D+00 0.143D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=1.55D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.66D-09 MaxDP=1.55D-07 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.141659817537 A.U. after 16 cycles Convg = 0.7660D-08 -V/T = 1.0010 KE=-1.435300871151D+02 PE=-1.108916316062D+03 EE= 5.968557093255D+02 Leave Link 502 at Mon Nov 16 10:58:52 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 Mon Nov 16 10:58:52 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 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 10:58:53 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 199.2760717530 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 Mon Nov 16 10:58:53 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 2.260D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 10:58:53 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 10:58:53 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= -230.887511317835 Leave Link 401 at Mon Nov 16 10:58:54 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 Mon Nov 16 10:58:55 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 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000814 CU -0.001836 UV -0.000776 TOTAL -230.533902 ITN= 1 MaxIt= 64 E= -230.5304767389 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5347332343 DE=-4.26D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5359116054 DE=-1.18D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5361801975 DE=-2.69D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5363043266 DE=-1.24D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5363622382 DE=-5.79D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5363943866 DE=-3.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5364125359 DE=-1.81D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5364231003 DE=-1.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5364293866 DE=-6.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5364331615 DE=-3.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5364354653 DE=-2.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5364368816 DE=-1.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5364377633 DE=-8.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5364383167 DE=-5.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5364386678 DE=-3.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5364388926 DE=-2.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5364390379 DE=-1.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5364391326 DE=-9.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5364391949 DE=-6.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5364392362 DE=-4.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5364392637 DE=-2.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5364392822 DE=-1.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5364392947 DE=-1.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5364393032 DE=-8.48D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5963029232 ( 1) 0.8292426 ( 14)-0.2457519 ( 13) 0.1958738 ( 11)-0.1946109 ( 5) 0.1629167 ( 4) 0.1543533 ( 47)-0.1316756 ( 22)-0.1284234 ( 9) 0.0953282 ( 17) 0.0922046 ( 52) 0.0848223 ( 2) 0.0827183 ( 101)-0.0799188 ( 67) 0.0677032 ( 6) 0.0606571 ( 58) 0.0580415 ( 28)-0.0511218 ( 73)-0.0506274 ( 41)-0.0468153 ( 125)-0.0468113 ( 37) 0.0463845 ( 69)-0.0416668 ( 32) 0.0408659 ( 31)-0.0378227 ( 80) 0.0377397 ( 88)-0.0361205 ( 59)-0.0355865 ( 29)-0.0330315 ( 158) 0.0302331 ( 36) 0.0300995 ( 30)-0.0300264 ( 123) 0.0298089 ( 162) 0.0275564 ( 160)-0.0275215 ( 57)-0.0257741 ( 3)-0.0242049 ( 20) 0.0235461 ( 65) 0.0221491 ( 19)-0.0206592 ( 33)-0.0204580 ( 91) 0.0201519 ( 132) 0.0200855 ( 40)-0.0196420 ( 137)-0.0192682 ( 45) 0.0179703 ( 139)-0.0173053 ( 115)-0.0172464 ( 108) 0.0172133 ( 95) 0.0170251 ( 48)-0.0169171 ( ( 2) EIGENVALUE -230.5364393090 ( 9) 0.7989620 ( 20)-0.2350768 ( 22)-0.2304746 ( 2) 0.2028912 ( 7) 0.1650442 ( 64)-0.1442902 ( 23)-0.1257517 ( 6) 0.1240351 ( 13)-0.1169264 ( 5)-0.1092310 ( 38)-0.0974972 ( 21)-0.0822276 ( 1)-0.0810645 ( 152)-0.0786199 ( 78) 0.0725921 ( 53)-0.0699731 ( 68)-0.0695519 ( 131)-0.0673162 ( 45) 0.0543850 ( 33)-0.0532674 ( 106) 0.0528895 ( 19)-0.0524668 ( 109)-0.0496241 ( 11) 0.0471229 ( 96) 0.0466484 ( 26)-0.0445436 ( 8) 0.0443311 ( 36) 0.0430711 ( 17)-0.0423182 ( 52)-0.0399099 ( 48)-0.0392274 ( 166) 0.0372012 ( 81) 0.0358757 ( 105) 0.0331081 ( 14) 0.0321385 ( 75) 0.0316653 ( 77) 0.0316385 ( 32)-0.0303715 ( 66)-0.0295010 ( 15) 0.0293849 ( 44)-0.0289985 ( 108) 0.0287890 ( 128) 0.0283512 ( 154)-0.0275778 ( 100) 0.0266947 ( 70)-0.0255697 ( 56) 0.0252385 ( 46) 0.0240103 ( 168) 0.0235924 ( 169) 0.0232908 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189568D+01 2 -0.586239D-04 0.103124D+01 3 0.158694D-01 -0.124244D+00 0.170325D+01 4 -0.486508D-01 0.325849D+00 -0.250555D+00 0.278177D+00 5 0.397387D-01 0.223238D+00 -0.279425D+00 -0.102957D-01 0.983712D+00 6 -0.378821D-02 -0.517474D-01 -0.607740D-01 0.396024D-02 0.332246D-01 6 6 0.107943D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192521D+01 2 0.588223D-04 0.175377D+01 3 -0.158695D-01 0.124244D+00 0.172504D+01 4 0.486509D-01 -0.325849D+00 0.250555D+00 0.226792D+00 5 -0.397387D-01 -0.223239D+00 0.279426D+00 0.102958D-01 0.290481D+00 6 0.378822D-02 0.517473D-01 0.607739D-01 -0.396007D-02 -0.332246D-01 6 6 0.787017D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191045D+01 2 0.992233D-07 0.139250D+01 3 -0.101080D-07 -0.198843D-06 0.171415D+01 4 0.445907D-07 0.923913D-08 -0.222359D-06 0.252484D+00 5 -0.198910D-07 -0.423492D-06 0.736283D-07 0.533402D-07 0.637096D+00 6 0.683555D-08 -0.397671D-07 -0.978125D-08 0.871523D-07 -0.133917D-07 6 6 0.933223D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:04:29 2009, MaxMem= 104857600 cpu: 333.2 (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 Mon Nov 16 11:04:30 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 Mon Nov 16 11:04:30 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= -0.0598636 Derivative Coupling -0.0000209329 -0.0041957568 -0.0031181146 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024933098 -0.0043857014 0.0071540582 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0143221905 0.0484750873 0.0125558600 -0.0243421741 -0.0234605675 -0.0307189817 0.0495565863 -0.0166519948 0.0358655900 0.0402317802 -0.0219980856 0.0215722968 -0.0008246627 -0.0008531132 -0.0000046179 -0.0434677692 -0.0410205094 -0.0121917782 0.0038365293 0.0042130475 -0.0038443828 -0.0100806892 0.0584457413 -0.0201469923 0.0016299410 0.0019403688 -0.0033756096 0.0002968917 -0.0005085163 -0.0037473279 Unscaled Gradient Difference 0.0106978402 -0.0029726972 -0.0174722778 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0030716107 -0.0001668903 0.0042276110 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0059180868 -0.0308057564 -0.0092656050 0.0241511227 0.0335324241 0.0225138564 0.0348106862 0.0425962882 -0.0363602851 -0.0671711845 0.0436985878 -0.0220163973 0.0013295471 0.0005616266 -0.0002839653 -0.0264452697 -0.0022770308 0.0964157980 0.0139872702 0.0100290800 0.0003545346 0.0235017396 -0.0918713296 -0.0494958831 -0.0064476789 -0.0042228103 0.0098751951 0.0005756246 0.0018985079 0.0015074183 Gradient of iOther State 0.0025756857 0.0095010790 0.0038902155 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0042134250 0.0003930419 -0.0146585683 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0302062530 0.0025555258 0.0009009385 0.0251898815 -0.0341888518 0.0051436162 -0.0762272364 -0.0165748697 0.0658838330 0.0168398551 -0.0145551083 -0.0063636910 -0.0005173306 -0.0009602230 0.0030683823 0.0715430413 0.0362699684 -0.1437089698 -0.0182040902 -0.0081719232 -0.0028166469 -0.0647840697 0.0233132504 0.0856911158 0.0083713418 0.0034990521 -0.0097022169 0.0007932436 -0.0010809418 0.0126719916 Gradient of iVec State. 0.0132735259 0.0065283818 -0.0135820623 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011418143 0.0002261516 -0.0104309573 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0242881662 -0.0282502305 -0.0083646666 0.0493410042 -0.0006564277 0.0276574726 -0.0414165502 0.0260214186 0.0295235479 -0.0503313294 0.0291434795 -0.0283800883 0.0008122165 -0.0003985964 0.0027844171 0.0450977715 0.0339929376 -0.0472931718 -0.0042168200 0.0018571568 -0.0024621122 -0.0412823301 -0.0685580792 0.0361952327 0.0019236629 -0.0007237582 0.0001729782 0.0013688682 0.0008175661 0.0141794099 The angle between DerCp and UGrDif has cos=-0.466 and it is: 2.056 rad or :117.80 degrees. The length**2 of DerCp is:0.0192 and GrDif is:0.0369 But the length of DerCp is:0.1386 and GrDif is:0.1921 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1386) and UGrDif(L=0.1921) is 117.80 degs Angle of Force (L=0.1613) and UGrDif(L=0.1921) is 81.72 degs Angle of Force (L=0.1613) and DerCp (L=0.1386) is 134.89 degs Projected Gradient of iVec State. 0.0153781866 0.0019547620 -0.0200121569 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018352244 -0.0039705747 -0.0027996434 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0095160385 0.0116519254 0.0017151888 0.0310279491 -0.0162694501 0.0029654182 0.0125434032 0.0186721758 0.0563517288 -0.0254769674 0.0169378154 -0.0122726821 0.0002933607 -0.0010969667 0.0027236390 -0.0014204130 -0.0054022491 -0.0397198256 0.0022032006 0.0078485512 -0.0060413834 -0.0461851527 -0.0313175381 0.0072389911 0.0021905794 0.0002797112 -0.0010705094 0.0017650394 0.0007118377 0.0109212348 Projected Ivec Gradient: RMS= 0.00997 MAX= 0.05635 Leave Link 1003 at Mon Nov 16 11:05:52 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.068558079 RMS 0.014721759 Leave Link 716 at Mon Nov 16 11:05:52 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 11:05:53 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= 85.085316839 ECS= 2.057518614 EG= 0.225700112 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.368535564 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 118.6529573990 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 Mon Nov 16 11:05:57 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 Mon Nov 16 11:05:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:05:58 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 Mon Nov 16 11:05:58 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= 0.220677251220423 DIIS: error= 5.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.220677251220423 IErMin= 1 ErrMin= 5.40D-03 ErrMax= 5.40D-03 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.33D-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=2.46D-03 MaxDP=1.73D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.215669718802289 Delta-E= -0.005007532418 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.215669718802289 IErMin= 2 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: -0.526D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.512D+00 0.151D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=1.56D-02 DE=-5.01D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214121599339450 Delta-E= -0.001548119463 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214121599339450 IErMin= 3 ErrMin= 8.49D-04 ErrMax= 8.49D-04 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: 0.311D+00-0.108D+01 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.309D+00-0.107D+01 0.176D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=9.19D-03 DE=-1.55D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213743528456590 Delta-E= -0.000378070883 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213743528456590 IErMin= 4 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 6.68D-06 BMatP= 2.47D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.254D+00 0.923D+00-0.189D+01 0.222D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.253D+00 0.920D+00-0.189D+01 0.222D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=6.22D-03 DE=-3.78D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213577302093583 Delta-E= -0.000166226363 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213577302093583 IErMin= 5 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 6.68D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.500D-01-0.202D+00 0.597D+00-0.146D+01 0.201D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.499D-01-0.202D+00 0.596D+00-0.145D+01 0.201D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.67D-04 MaxDP=4.00D-03 DE=-1.66D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213521204112851 Delta-E= -0.000056097981 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213521204112851 IErMin= 6 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.629D-02-0.827D-01 0.435D+00-0.111D+01 0.175D+01 Coeff: -0.244D-03 0.629D-02-0.827D-01 0.435D+00-0.111D+01 0.175D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.00D-04 MaxDP=1.56D-03 DE=-5.61D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213513972380952 Delta-E= -0.000007231732 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213513972380952 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-02 0.218D-01-0.257D-01-0.417D-01 0.254D+00-0.705D+00 Coeff-Com: 0.150D+01 Coeff: -0.659D-02 0.218D-01-0.257D-01-0.417D-01 0.254D+00-0.705D+00 Coeff: 0.150D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=2.96D-04 DE=-7.23D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213513541500802 Delta-E= -0.000000430880 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213513541500802 IErMin= 8 ErrMin= 6.83D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.520D-03-0.439D-02 0.273D-01-0.950D-01 0.254D+00 Coeff-Com: -0.753D+00 0.157D+01 Coeff: 0.277D-03-0.520D-03-0.439D-02 0.273D-01-0.950D-01 0.254D+00 Coeff: -0.753D+00 0.157D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=8.80D-05 DE=-4.31D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213513496979800 Delta-E= -0.000000044521 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213513496979800 IErMin= 9 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-03 0.193D-02-0.216D-02-0.311D-02 0.282D-01-0.900D-01 Coeff-Com: 0.311D+00-0.948D+00 0.170D+01 Coeff: -0.584D-03 0.193D-02-0.216D-02-0.311D-02 0.282D-01-0.900D-01 Coeff: 0.311D+00-0.948D+00 0.170D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=3.19D-05 DE=-4.45D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213513492161482 Delta-E= -0.000000004818 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213513492161482 IErMin=10 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.105D-02 0.171D-02-0.901D-03-0.721D-02 0.267D-01 Coeff-Com: -0.976D-01 0.326D+00-0.766D+00 0.152D+01 Coeff: 0.298D-03-0.105D-02 0.171D-02-0.901D-03-0.721D-02 0.267D-01 Coeff: -0.976D-01 0.326D+00-0.766D+00 0.152D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=7.44D-06 DE=-4.82D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213513491892627 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213513491892627 IErMin=11 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-04 0.359D-03-0.802D-03 0.143D-02-0.673D-03-0.157D-02 Coeff-Com: 0.128D-01-0.593D-01 0.187D+00-0.648D+00 0.151D+01 Coeff: -0.959D-04 0.359D-03-0.802D-03 0.143D-02-0.673D-03-0.157D-02 Coeff: 0.128D-01-0.593D-01 0.187D+00-0.648D+00 0.151D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=2.23D-06 DE=-2.69D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213513491872618 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213513491872618 IErMin=12 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-04-0.269D-03 0.577D-03-0.960D-03 0.553D-03 0.604D-03 Coeff-Com: -0.596D-02 0.261D-01-0.791D-01 0.294D+00-0.869D+00 0.163D+01 Coeff: 0.735D-04-0.269D-03 0.577D-03-0.960D-03 0.553D-03 0.604D-03 Coeff: -0.596D-02 0.261D-01-0.791D-01 0.294D+00-0.869D+00 0.163D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=4.77D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213513491870700 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213513491870700 IErMin=13 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-04 0.113D-03-0.249D-03 0.435D-03-0.370D-03 0.154D-03 Coeff-Com: 0.112D-02-0.625D-02 0.213D-01-0.941D-01 0.320D+00-0.843D+00 Coeff-Com: 0.160D+01 Coeff: -0.308D-04 0.113D-03-0.249D-03 0.435D-03-0.370D-03 0.154D-03 Coeff: 0.112D-02-0.625D-02 0.213D-01-0.941D-01 0.320D+00-0.843D+00 Coeff: 0.160D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.11D-07 DE=-1.92D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213513491870799 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.25D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.213513491870700 IErMin=14 ErrMin= 5.25D-09 ErrMax= 5.25D-09 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 1.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-05-0.299D-04 0.607D-04-0.876D-04 0.509D-04 0.250D-04 Coeff-Com: -0.294D-03 0.101D-02-0.243D-02 0.912D-02-0.329D-01 0.135D+00 Coeff-Com: -0.573D+00 0.146D+01 Coeff: 0.837D-05-0.299D-04 0.607D-04-0.876D-04 0.509D-04 0.250D-04 Coeff: -0.294D-03 0.101D-02-0.243D-02 0.912D-02-0.329D-01 0.135D+00 Coeff: -0.573D+00 0.146D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=4.75D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=9.28D-09 MaxDP=4.75D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213513491871 A.U. after 15 cycles Convg = 0.9280D-08 -V/T = 1.0043 KE=-4.927732809681D+01 PE=-1.674380735020D+02 EE= 9.827595769164D+01 Leave Link 502 at Mon Nov 16 11:05:58 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 Mon Nov 16 11:05:58 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213513491871 ONIOM: gridpoint 2 method: high system: model energy: -230.536439308953 ONIOM: gridpoint 3 method: low system: real energy: 0.141659817537 ONIOM: extrapolated energy = -230.608292983287 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=0.1379) and UGrDif(L=0.1936) is 117.30 degs Angle of Force (L=0.1582) and UGrDif(L=0.1936) is 82.12 degs Angle of Force (L=0.1582) and DerCp (L=0.1379) is 135.60 degs Conical Intersection: SCoef= 0.61846810 EDif= -0.05986361 (' Scaled Projected Gradient of iVec State. ') 0.0159118243 0.0000949061 -0.0222870350 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026960779 -0.0029403775 -0.0001515022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048729572 -0.0086121810 -0.0040948259 0.0459990616 0.0044896150 0.0169429170 0.0338975318 0.0450075265 0.0338143192 -0.0670429662 0.0439677204 -0.0259188514 0.0011161690 -0.0007480561 0.0025483833 -0.0176274379 -0.0066987378 0.0198219684 0.0108261859 0.0140274765 -0.0058123498 -0.0255834213 -0.0881410409 -0.0317582006 -0.0017933626 -0.0023318296 0.0050335878 0.0021195360 0.0018849784 0.0118615894 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:05:58 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 -0.015911824 -0.000094906 0.022287035 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 0.002696078 0.002940378 0.000151502 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.004872957 0.008612181 0.004094826 32 6 -0.045999062 -0.004489615 -0.016942917 33 6 -0.033897532 -0.045007527 -0.033814319 34 6 0.067042966 -0.043967720 0.025918851 35 1 -0.001116169 0.000748056 -0.002548383 36 6 0.017627438 0.006698738 -0.019821968 37 1 -0.010826186 -0.014027476 0.005812350 38 6 0.025583421 0.088141041 0.031758201 39 1 0.001793363 0.002331830 -0.005033588 40 1 -0.002119536 -0.001884978 -0.011861589 ------------------------------------------------------------------- Cartesian Forces: Max 0.088141041 RMS 0.014560430 Leave Link 716 at Mon Nov 16 11:05:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063670418 RMS 0.009832545 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 0.00532 0.00554 0.00664 0.00747 Eigenvalues --- 0.00877 0.01101 0.01476 0.01573 0.01840 Eigenvalues --- 0.01951 0.02103 0.02133 0.02171 0.02473 Eigenvalues --- 0.02813 0.03515 0.03593 0.03654 0.03714 Eigenvalues --- 0.03867 0.03921 0.04319 0.04733 0.04761 Eigenvalues --- 0.04818 0.04842 0.04891 0.04967 0.04978 Eigenvalues --- 0.05066 0.05335 0.05587 0.06196 0.06394 Eigenvalues --- 0.06802 0.06933 0.07239 0.08133 0.08274 Eigenvalues --- 0.08303 0.08348 0.08427 0.08528 0.08560 Eigenvalues --- 0.08614 0.08634 0.09291 0.09396 0.09444 Eigenvalues --- 0.11090 0.12126 0.12190 0.12246 0.12308 Eigenvalues --- 0.12470 0.12597 0.12892 0.13538 0.14318 Eigenvalues --- 0.14434 0.15659 0.15978 0.16113 0.16123 Eigenvalues --- 0.18471 0.20136 0.21190 0.21919 0.21931 Eigenvalues --- 0.21949 0.23198 0.23989 0.27225 0.29764 Eigenvalues --- 0.29869 0.30070 0.30405 0.30485 0.30607 Eigenvalues --- 0.30644 0.30759 0.30804 0.31001 0.31089 Eigenvalues --- 0.31090 0.31093 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 0.34793 0.35289 Eigenvalues --- 0.36480 0.36485 0.36489 0.36538 0.40554 Eigenvalues --- 0.42303 0.44403 0.58490 3.689431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 71.23 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03156199 RMS(Int)= 0.00080477 Iteration 2 RMS(Cart)= 0.00140019 RMS(Int)= 0.00029781 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00029781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12412 -0.00002 0.00000 -0.00001 -0.00001 2.12411 R2 2.12534 0.00003 0.00000 0.00001 0.00001 2.12534 R3 2.88274 0.00345 0.00000 0.00008 -0.00018 2.88257 R4 2.80340 -0.00110 0.00000 0.00322 0.00334 2.80673 R5 2.12059 0.00001 0.00000 0.00000 0.00000 2.12058 R6 2.12127 -0.00001 0.00000 0.00000 0.00000 2.12127 R7 2.87798 0.00449 0.00000 0.00200 0.00184 2.87982 R8 2.12102 0.00001 0.00000 0.00001 0.00001 2.12103 R9 2.11960 -0.00001 0.00000 0.00000 0.00000 2.11960 R10 2.87126 0.00223 0.00000 0.00225 0.00194 2.87320 R11 2.11807 -0.00684 0.00000 -0.00167 -0.00124 2.11683 R12 2.11990 -0.00001 0.00000 -0.00001 -0.00001 2.11989 R13 2.86535 -0.00097 0.00000 0.00079 0.00095 2.86630 R14 3.03377 -0.00830 0.00000 -0.00719 -0.00668 3.02709 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11928 R16 2.11998 0.00003 0.00000 0.00002 0.00002 2.11999 R17 2.87508 0.00217 0.00000 0.00244 0.00215 2.87723 R18 2.11925 0.00000 0.00000 0.00000 0.00000 2.11926 R19 2.12014 -0.00003 0.00000 -0.00001 -0.00001 2.12013 R20 2.86994 0.00371 0.00000 0.00225 0.00207 2.87201 R21 2.12534 0.00001 0.00000 0.00000 0.00000 2.12534 R22 2.11984 0.00001 0.00000 0.00000 0.00000 2.11984 R23 2.86864 0.00306 0.00000 0.00227 0.00189 2.87054 R24 2.11950 0.00001 0.00000 0.00000 0.00000 2.11950 R25 2.12110 -0.00002 0.00000 0.00000 0.00000 2.12110 R26 2.87368 0.00379 0.00000 0.00213 0.00196 2.87564 R27 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 R28 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87897 0.00250 0.00000 0.00011 -0.00009 2.87888 R30 2.12548 -0.00002 0.00000 -0.00001 -0.00001 2.12547 R31 2.12400 0.00001 0.00000 0.00001 0.00001 2.12401 R32 2.79362 0.00096 0.00000 0.00218 0.00241 2.79603 R33 2.64259 -0.01081 0.00000 -0.00717 -0.00726 2.63533 R34 2.84893 -0.00619 0.00000 0.02295 0.02277 2.87170 R35 2.73146 -0.06367 0.00000 0.00141 0.00145 2.73292 R36 2.02866 -0.00150 0.00000 -0.00119 -0.00119 2.02747 R37 2.88208 -0.02207 0.00000 -0.07645 -0.07573 2.80635 R38 2.02889 -0.00329 0.00000 0.00005 0.00005 2.02894 R39 2.73723 0.04732 0.00000 0.01148 0.01153 2.74876 R40 2.03137 -0.00002 0.00000 -0.00060 -0.00060 2.03077 R41 2.88811 -0.04418 0.00000 0.01301 0.01306 2.90117 R42 2.03729 0.00151 0.00000 0.00204 0.00204 2.03933 A1 1.87068 -0.00074 0.00000 0.00265 0.00261 1.87328 A2 1.89462 0.00003 0.00000 -0.00058 -0.00068 1.89394 A3 1.91767 0.00115 0.00000 -0.00063 -0.00039 1.91728 A4 1.90598 0.00321 0.00000 0.00739 0.00756 1.91355 A5 1.92810 0.00219 0.00000 0.00731 0.00715 1.93525 A6 1.94498 -0.00567 0.00000 -0.01552 -0.01572 1.92926 A7 1.90422 0.00132 0.00000 -0.00055 -0.00071 1.90351 A8 1.88042 0.00047 0.00000 0.00394 0.00424 1.88466 A9 1.98606 -0.00300 0.00000 -0.00755 -0.00781 1.97825 A10 1.87049 -0.00045 0.00000 0.00140 0.00136 1.87185 A11 1.91033 0.00035 0.00000 -0.00150 -0.00120 1.90913 A12 1.90871 0.00144 0.00000 0.00483 0.00467 1.91337 A13 1.90739 -0.00126 0.00000 -0.00383 -0.00381 1.90358 A14 1.91149 0.00163 0.00000 0.00288 0.00264 1.91413 A15 1.96036 -0.00069 0.00000 0.00196 0.00232 1.96269 A16 1.86957 -0.00010 0.00000 -0.00021 -0.00015 1.86942 A17 1.91214 0.00066 0.00000 -0.00274 -0.00306 1.90908 A18 1.90067 -0.00020 0.00000 0.00186 0.00195 1.90262 A19 1.90402 -0.00029 0.00000 0.00156 0.00146 1.90548 A20 1.91250 -0.00238 0.00000 0.00069 0.00101 1.91351 A21 1.98690 0.00942 0.00000 0.00193 0.00127 1.98818 A22 1.86139 0.00099 0.00000 -0.00168 -0.00174 1.85965 A23 1.88361 -0.00712 0.00000 -0.00434 -0.00387 1.87974 A24 1.91106 -0.00116 0.00000 0.00153 0.00160 1.91266 A25 1.90882 0.00229 0.00000 -0.00177 -0.00184 1.90697 A26 1.92858 0.00420 0.00000 0.00100 0.00094 1.92953 A27 1.93679 -0.01104 0.00000 0.00194 0.00216 1.93895 A28 1.86877 -0.00173 0.00000 -0.00050 -0.00047 1.86831 A29 1.91251 0.00485 0.00000 -0.00013 -0.00013 1.91239 A30 1.90708 0.00184 0.00000 -0.00063 -0.00077 1.90632 A31 1.90930 0.00211 0.00000 -0.00230 -0.00210 1.90720 A32 1.90493 -0.00136 0.00000 0.00044 0.00051 1.90544 A33 1.95176 -0.00130 0.00000 0.00425 0.00380 1.95555 A34 1.86586 -0.00018 0.00000 -0.00079 -0.00086 1.86500 A35 1.90492 -0.00057 0.00000 -0.00313 -0.00301 1.90191 A36 1.92505 0.00137 0.00000 0.00126 0.00140 1.92644 A37 1.91265 -0.00036 0.00000 0.00091 0.00093 1.91358 A38 1.90286 -0.00269 0.00000 -0.00204 -0.00187 1.90099 A39 1.97809 0.00513 0.00000 0.00248 0.00215 1.98025 A40 1.86423 0.00078 0.00000 -0.00034 -0.00039 1.86384 A41 1.89400 -0.00328 0.00000 0.00041 0.00045 1.89445 A42 1.90861 0.00021 0.00000 -0.00157 -0.00141 1.90719 A43 1.90383 0.00146 0.00000 0.00054 0.00057 1.90441 A44 1.91203 -0.00139 0.00000 -0.00146 -0.00164 1.91039 A45 1.95564 -0.00018 0.00000 0.00203 0.00227 1.95791 A46 1.87064 -0.00003 0.00000 -0.00032 -0.00029 1.87035 A47 1.90453 -0.00109 0.00000 -0.00092 -0.00092 1.90361 A48 1.91516 0.00124 0.00000 0.00004 -0.00010 1.91506 A49 1.90909 -0.00151 0.00000 -0.00210 -0.00165 1.90744 A50 1.90761 -0.00147 0.00000 0.00275 0.00281 1.91042 A51 1.99387 0.00507 0.00000 -0.00154 -0.00243 1.99144 A52 1.86884 0.00074 0.00000 0.00049 0.00037 1.86920 A53 1.89720 -0.00291 0.00000 -0.00222 -0.00207 1.89513 A54 1.88312 -0.00013 0.00000 0.00278 0.00316 1.88628 A55 1.89215 0.00139 0.00000 0.00350 0.00378 1.89593 A56 1.90597 0.00415 0.00000 0.00163 0.00134 1.90731 A57 1.95337 -0.00984 0.00000 -0.01170 -0.01171 1.94166 A58 1.86893 -0.00127 0.00000 0.00222 0.00220 1.87113 A59 1.91594 0.00301 0.00000 0.00422 0.00402 1.91996 A60 1.92525 0.00292 0.00000 0.00079 0.00098 1.92623 A61 2.11224 0.00129 0.00000 0.00468 0.00477 2.11701 A62 2.11700 0.00196 0.00000 0.00084 0.00094 2.11793 A63 2.04886 -0.00301 0.00000 -0.00582 -0.00603 2.04283 A64 1.98738 -0.01940 0.00000 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1.56228 0.00009 0.00000 0.00669 0.00686 1.56914 D43 -2.70044 0.00072 0.00000 0.01885 0.01881 -2.68163 D44 -0.66450 0.00092 0.00000 0.01686 0.01689 -0.64761 D45 1.47032 0.00085 0.00000 0.02159 0.02156 1.49188 D46 -0.59067 -0.00033 0.00000 0.01780 0.01781 -0.57286 D47 1.44527 -0.00013 0.00000 0.01581 0.01589 1.46116 D48 -2.70309 -0.00020 0.00000 0.02054 0.02056 -2.68254 D49 1.45185 0.00143 0.00000 0.01676 0.01673 1.46858 D50 -2.79540 0.00163 0.00000 0.01477 0.01481 -2.78059 D51 -0.66057 0.00155 0.00000 0.01949 0.01948 -0.64110 D52 -0.47533 0.00234 0.00000 -0.00375 -0.00373 -0.47905 D53 1.55938 0.00154 0.00000 -0.00481 -0.00473 1.55464 D54 -2.59374 0.00333 0.00000 -0.00662 -0.00645 -2.60019 D55 -2.59028 0.00091 0.00000 -0.00149 -0.00150 -2.59178 D56 -0.55558 0.00011 0.00000 -0.00255 -0.00251 -0.55809 D57 1.57449 0.00190 0.00000 -0.00436 -0.00422 1.57027 D58 1.64795 0.00068 0.00000 0.00059 0.00052 1.64846 D59 -2.60053 -0.00012 0.00000 -0.00047 -0.00049 -2.60103 D60 -0.47046 0.00167 0.00000 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0.00000 -0.02017 -0.01992 3.03085 D80 -1.20181 -0.00021 0.00000 -0.01471 -0.01446 -1.21627 D81 0.93507 -0.00019 0.00000 -0.02039 -0.02006 0.91501 D82 0.91348 -0.00108 0.00000 -0.01473 -0.01460 0.89889 D83 2.94409 0.00044 0.00000 -0.00927 -0.00913 2.93496 D84 -1.20222 0.00046 0.00000 -0.01495 -0.01473 -1.21695 D85 -1.10744 -0.00036 0.00000 -0.01563 -0.01563 -1.12306 D86 0.92317 0.00115 0.00000 -0.01017 -0.01016 0.91301 D87 3.06005 0.00117 0.00000 -0.01586 -0.01576 3.04429 D88 1.08007 -0.00116 0.00000 0.00117 0.00151 1.08158 D89 -1.95053 -0.00368 0.00000 0.00489 0.00537 -1.94516 D90 -1.02183 0.00148 0.00000 0.00154 0.00169 -1.02014 D91 2.23076 -0.00104 0.00000 0.00526 0.00555 2.23631 D92 -3.07726 -0.00055 0.00000 -0.00421 -0.00407 -3.08133 D93 0.17533 -0.00307 0.00000 -0.00049 -0.00020 0.17512 D94 -3.05871 -0.01524 0.00000 -0.01338 -0.01398 -3.07268 D95 0.12527 -0.00030 0.00000 0.01084 0.01037 0.13563 D96 -0.02392 -0.01253 0.00000 -0.01658 -0.01728 -0.04121 D97 -3.12313 0.00242 0.00000 0.00764 0.00706 -3.11608 D98 2.22514 -0.02989 0.00000 -0.04025 -0.04039 2.18475 D99 -0.57746 -0.01391 0.00000 -0.06490 -0.06477 -0.64223 D100 -0.80934 -0.03257 0.00000 -0.03729 -0.03733 -0.84667 D101 2.67125 -0.01659 0.00000 -0.06194 -0.06171 2.60954 D102 0.13002 0.01492 0.00000 0.03741 0.03686 0.16688 D103 -3.07403 0.01965 0.00000 0.05225 0.05201 -3.02202 D104 -3.05415 -0.00001 0.00000 0.01308 0.01240 -3.04174 D105 0.02499 0.00472 0.00000 0.02791 0.02755 0.05254 D106 1.32583 0.02832 0.00000 0.01884 0.01939 1.34522 D107 -2.87047 0.00576 0.00000 0.00290 0.00281 -2.86766 D108 -2.13679 0.01266 0.00000 0.03875 0.03927 -2.09751 D109 -0.04990 -0.00991 0.00000 0.02281 0.02269 -0.02721 D110 3.06097 0.01863 0.00000 0.05738 0.05715 3.11812 D111 0.59878 0.02565 0.00000 -0.03842 -0.03835 0.56043 D112 -0.01799 0.01372 0.00000 0.04216 0.04170 0.02370 D113 -2.48019 0.02074 0.00000 -0.05365 -0.05380 -2.53399 D114 2.55627 -0.01765 0.00000 -0.07031 -0.07164 2.48463 D115 -1.23331 -0.02374 0.00000 0.00604 0.00632 -1.22699 D116 0.57621 -0.00089 0.00000 -0.08603 -0.08703 0.48917 D117 3.06981 -0.00698 0.00000 -0.00968 -0.00907 3.06074 Item Value Threshold Converged? Maximum Force 0.063670 0.000450 NO RMS Force 0.009833 0.000300 NO Maximum Displacement 0.137890 0.001800 NO RMS Displacement 0.031413 0.001200 NO Predicted change in Energy=-1.255894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:06:00 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 -0.396118 1.685897 1.849692 2 1 0 -0.594610 0.611775 1.584529 3 1 0 -1.284910 2.057459 2.430126 4 6 0 -0.256343 2.485742 0.558365 5 1 0 -0.312489 3.580680 0.797550 6 1 0 -1.134910 2.242649 -0.096686 7 6 0 1.037735 2.197881 -0.193217 8 1 0 1.422184 1.188479 0.111891 9 1 0 0.832607 2.153638 -1.295058 10 6 0 2.107446 3.245862 0.069766 11 1 0 2.172375 3.436900 1.171620 12 1 0 1.808821 4.216960 -0.405862 13 6 0 3.489667 2.847791 -0.411510 14 1 0 3.640588 3.225680 -1.456558 15 1 0 3.587349 1.730808 -0.448394 16 6 0 4.571050 3.415852 0.497406 17 1 0 5.519884 3.538131 -0.087778 18 1 0 4.265060 4.439858 0.838718 19 6 0 4.840523 2.517882 1.693583 20 1 0 3.914270 1.929954 1.941179 21 1 0 5.633012 1.773252 1.418161 22 6 0 5.276282 3.278059 2.934419 23 1 0 6.245992 3.800623 2.723346 24 1 0 4.518025 4.070546 3.172914 25 6 0 5.456618 2.361637 4.135791 26 1 0 5.713326 1.329089 3.779135 27 1 0 6.321418 2.721666 4.754264 28 6 0 4.233542 2.272956 5.039716 29 1 0 4.422876 1.489906 5.824602 30 1 0 4.094878 3.252242 5.573660 31 6 0 3.019040 1.931518 4.266666 32 6 0 2.916908 0.726003 3.573060 33 6 0 1.895909 2.936874 4.073968 34 6 0 1.695798 0.613990 2.806361 35 1 0 3.641032 -0.061478 3.654372 36 6 0 1.593536 3.124089 2.632125 37 1 0 1.567826 3.645180 4.811144 38 6 0 0.844425 1.784324 2.660467 39 1 0 1.441246 -0.306862 2.314341 40 1 0 1.005527 4.010088 2.448135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124032 0.000000 3 H 1.124684 1.811504 0.000000 4 C 1.525390 2.163144 2.178271 0.000000 5 H 2.168917 3.084368 2.435387 1.122163 0.000000 6 H 2.155034 2.403780 2.538025 1.122526 1.807307 7 C 2.547850 2.888021 3.506611 1.523935 2.171833 8 H 2.563902 2.562949 3.668473 2.167875 3.033454 9 H 3.408518 3.564592 4.286038 2.175151 2.779694 10 C 3.445208 4.066206 4.300195 2.530615 2.549090 11 H 3.181659 3.975932 3.929315 2.679451 2.516973 12 H 4.044201 4.768176 4.719899 2.862124 2.520518 13 C 4.643528 5.066089 5.612138 3.886428 4.056518 14 H 5.440332 5.832462 6.382130 4.448988 4.564411 15 H 4.599046 4.782656 5.668464 4.044436 4.492565 16 C 5.430854 5.977351 6.314499 4.916558 4.895529 17 H 6.494894 6.981921 7.405232 5.906761 5.899339 18 H 5.507535 6.231119 6.245844 4.933584 4.657664 19 C 5.304618 5.760713 6.186712 5.221857 5.337223 20 H 4.318261 4.711135 5.223676 4.428892 4.679559 21 H 6.045185 6.337191 6.997320 5.994280 6.245073 22 C 5.990637 6.587765 6.692788 6.073165 5.991006 23 H 7.025166 7.632791 7.735572 6.978282 6.838914 24 H 5.620167 6.373783 6.186947 5.669397 5.405201 25 C 6.319604 6.796199 6.960604 6.741758 6.775878 26 H 6.416804 6.717209 7.164193 6.881000 7.090132 27 H 7.391525 7.894954 7.981166 7.805649 7.771886 28 C 5.652844 6.165135 6.108167 6.347192 6.353937 29 H 6.249882 6.627556 6.665089 7.114776 7.215697 30 H 6.040730 6.698994 6.344401 6.683848 6.507225 31 C 4.191109 4.689781 4.681103 4.978634 5.084642 32 C 3.855844 4.037086 4.553498 4.717477 5.126563 33 C 3.430122 4.219725 3.686895 4.146706 4.003302 34 C 2.537777 2.595929 3.333132 3.516787 4.107284 35 H 4.754868 4.762162 5.500325 5.591343 6.087452 36 C 2.576688 3.492443 3.076354 2.851319 2.684599 37 H 4.057841 4.928359 4.040818 4.770537 4.432684 38 C 1.485258 2.145539 2.159103 2.474371 2.834750 39 H 2.750071 2.349730 3.610449 3.709973 4.526502 40 H 2.779318 3.854191 3.009849 2.736271 2.155456 6 7 8 9 10 6 H 0.000000 7 C 2.175249 0.000000 8 H 2.773717 1.122401 0.000000 9 H 2.305459 1.121645 1.805169 0.000000 10 C 3.398090 1.520430 2.168912 2.163541 0.000000 11 H 3.738044 2.164569 2.596384 3.086461 1.120176 12 H 3.557955 2.171744 3.096652 2.449685 1.121798 13 C 4.674614 2.545978 2.702175 2.884869 1.516780 14 H 5.061718 3.070382 3.395812 3.010002 2.163469 15 H 4.762921 2.604575 2.301300 2.912770 2.180365 16 C 5.855538 3.800622 3.876231 4.333828 2.506215 17 H 6.779723 4.679429 4.727778 5.034373 3.428553 18 H 5.904437 4.062878 4.379690 4.643439 2.583062 19 C 6.243926 4.257184 3.994259 5.012787 3.261356 20 H 5.453887 3.591920 3.179084 4.474361 2.915203 21 H 6.951249 4.888090 4.447402 5.527218 4.051711 22 C 7.166802 5.377190 5.214123 6.236910 4.271861 23 H 8.053420 6.180701 6.075534 6.940091 4.947404 24 H 6.781384 5.191352 5.221150 6.100788 4.015037 25 C 7.834300 6.188187 5.817622 7.135745 5.341476 26 H 7.921800 6.196414 5.646447 7.088634 5.516866 27 H 8.908310 7.257357 6.921328 8.188039 6.322725 28 C 7.429927 6.132080 5.776096 7.190963 5.492470 29 H 8.155811 6.940790 6.459883 8.001258 6.446917 30 H 7.779638 6.611707 6.421318 7.683008 5.851732 31 C 6.032490 4.887441 4.512672 5.980184 4.491377 32 C 5.673137 4.458987 3.798392 5.484617 4.390670 33 C 5.202131 4.414912 4.356530 5.529060 4.021673 34 C 4.369567 3.455318 2.768586 4.465114 3.819051 35 H 6.495310 5.165830 4.362895 6.106623 5.112708 36 C 3.958252 3.024786 3.182377 4.116254 2.616221 37 H 5.775697 5.236345 5.304675 6.328582 4.788665 38 C 3.424868 2.889968 2.680313 3.972746 3.231570 39 H 4.353118 3.567129 2.662179 4.410472 4.254854 40 H 3.765823 3.203416 3.686884 4.181842 2.730368 11 12 13 14 15 11 H 0.000000 12 H 1.796974 0.000000 13 C 2.142103 2.167925 0.000000 14 H 3.017877 2.332803 1.121473 0.000000 15 H 2.745423 3.057110 1.121853 1.803849 0.000000 16 C 2.491716 3.014560 1.522567 2.172533 2.168312 17 H 3.578009 3.786024 2.168676 2.345834 2.670422 18 H 2.344371 2.762566 2.167713 2.670671 3.074882 19 C 2.869852 4.060265 2.522908 3.444446 2.603458 20 H 2.428437 3.895114 2.560832 3.646700 2.420040 21 H 3.847664 4.891136 3.016001 3.787256 2.769579 22 C 3.573084 4.905334 3.817377 4.686034 4.085327 23 H 4.374300 5.445527 4.281651 4.958859 4.627358 24 H 3.147818 4.490976 3.924379 4.787035 4.410714 25 C 4.552884 6.113531 4.978272 5.942971 4.990677 26 H 4.876509 6.410863 4.981227 5.941867 4.749017 27 H 5.528241 7.016148 5.892363 6.783449 5.960249 28 C 4.534902 6.269988 5.531695 6.592485 5.552552 29 H 5.523204 7.286206 6.450103 7.525967 6.332978 30 H 4.807085 6.473903 6.029272 7.044930 6.231972 31 C 3.544337 5.340449 4.790237 5.900548 4.753424 32 C 3.697324 5.408000 4.550476 5.662963 4.198954 33 C 2.958054 4.659945 4.761042 5.806379 4.976678 34 C 3.296714 4.828306 4.308424 5.364290 3.926662 35 H 4.534276 6.176369 5.001815 6.076760 4.477484 36 C 1.601868 3.235751 3.596577 4.573628 3.925063 37 H 3.695267 5.253777 5.621870 6.614863 5.950297 38 C 2.590584 4.031148 4.191099 5.181306 4.146265 39 H 3.981974 5.291463 4.645226 5.615660 4.048526 40 H 1.821968 2.972100 3.962254 4.775508 4.500089 16 17 18 19 20 16 C 0.000000 17 H 1.121463 0.000000 18 H 1.121923 1.801691 0.000000 19 C 1.519804 2.162334 2.180812 0.000000 20 H 2.173415 3.046457 2.763709 1.124681 0.000000 21 H 2.161872 2.322811 3.052512 1.121771 1.803380 22 C 2.540743 3.043133 2.600829 1.519023 2.158469 23 H 2.812168 2.915227 2.807941 2.163604 3.090002 24 H 2.754956 3.452434 2.376732 2.168684 2.542405 25 C 3.890173 4.384824 4.075476 2.523563 2.716893 26 H 4.053286 4.457612 4.518895 2.554319 2.641160 27 H 4.654731 4.975383 4.744712 3.406222 3.786108 28 C 4.696031 5.435673 4.727033 3.409549 3.133770 29 H 5.666591 6.352551 5.795357 4.277439 3.941230 30 H 5.101163 5.845020 4.884574 4.018740 3.869881 31 C 4.338122 5.272249 4.426642 3.206615 2.491852 32 C 4.408075 5.299556 4.804879 3.231650 2.259926 33 C 4.491949 5.551112 4.282369 3.809533 3.104265 34 C 4.631282 5.616963 5.010987 3.840882 2.720647 35 H 4.787818 5.521863 5.345965 3.454935 2.641116 36 C 3.675288 4.794321 3.476291 3.433842 2.699846 37 H 5.261205 6.295210 4.866904 4.658383 4.084666 38 C 4.607434 5.699878 4.698018 4.176334 3.156348 39 H 5.191871 6.098314 5.716881 4.463138 3.355360 40 H 4.107482 5.199329 3.660530 4.183685 3.611751 21 22 23 24 25 21 H 0.000000 22 C 2.165811 0.000000 23 H 2.487867 1.121590 0.000000 24 H 3.098372 1.122438 1.805779 0.000000 25 C 2.786184 1.521724 2.165363 2.174502 0.000000 26 H 2.403733 2.168648 2.739873 3.051530 1.122166 27 H 3.535954 2.171109 2.300971 2.751794 1.122501 28 C 3.914573 2.555350 3.427725 2.607146 1.523437 29 H 4.578366 3.504133 4.275624 3.701379 2.163474 30 H 4.671342 2.891707 3.612797 2.571430 2.171401 31 C 3.869351 2.946725 4.035915 2.831729 2.478692 32 C 3.621815 3.533765 4.610651 3.729566 3.072798 33 C 4.730039 3.583560 4.636105 2.995431 3.607405 34 C 4.332741 4.464697 5.555699 4.477400 4.354931 35 H 3.512102 3.787464 4.750627 4.251417 3.065877 36 C 4.428977 3.698338 4.702272 3.121037 4.214943 37 H 5.616243 4.172471 5.125261 3.401236 4.150456 38 C 4.947122 4.684831 5.765964 4.357149 4.876699 39 H 4.764548 5.286175 6.334374 5.418986 5.153811 40 H 5.241936 4.360239 5.251865 3.587005 5.037636 26 27 28 29 30 26 H 0.000000 27 H 1.805525 0.000000 28 C 2.160951 2.154542 0.000000 29 H 2.423852 2.503461 1.124749 0.000000 30 H 3.088399 2.431132 1.123977 1.810079 0.000000 31 C 2.803530 3.430420 1.479595 2.143115 2.147084 32 C 2.868124 4.119296 2.505527 2.814414 3.431019 33 C 4.152659 4.482661 2.614954 3.397646 2.680298 34 C 4.195020 5.443618 3.765659 4.161005 4.513746 35 H 2.498729 4.017477 2.778458 2.779923 3.856213 36 C 4.637923 5.197911 3.672949 4.568110 3.863387 37 H 4.859474 4.842804 3.006873 3.718012 2.668673 38 C 5.016458 5.938016 4.169616 4.785785 4.605096 39 H 4.803397 6.240294 4.677610 4.943725 5.507462 40 H 5.578771 5.936072 4.489320 5.424954 4.459520 31 32 33 34 35 31 C 0.000000 32 C 1.394556 0.000000 33 C 1.519637 2.486222 0.000000 34 C 2.370515 1.446197 2.653801 0.000000 35 H 2.175732 1.072890 3.494514 2.226952 0.000000 36 C 2.475078 2.896116 1.485056 2.518216 3.922380 37 H 2.310653 3.445935 1.073669 3.636433 4.401774 38 C 2.707488 2.499611 2.105225 1.454579 3.495117 39 H 3.363235 2.197444 3.718175 1.074638 2.587460 40 H 3.417856 3.962833 2.141938 3.484003 4.997854 36 37 38 39 40 36 C 0.000000 37 H 2.240608 0.000000 38 C 1.535233 2.934537 0.000000 39 H 3.449000 4.676396 2.202057 0.000000 40 H 1.079167 2.456247 2.241666 4.340945 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): 0.7531921 0.4837040 0.3432839 Leave Link 202 at Mon Nov 16 11:06:01 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 Mon Nov 16 11:06:01 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= 562.299297771 ECS= 6.350827819 EG= 0.734647165 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.384772755 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 656.8246242631 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 Mon Nov 16 11:06:01 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 Mon Nov 16 11:06:01 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:06:01 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 Mon Nov 16 11:06:02 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= 0.152968845369742 DIIS: error= 5.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.152968845369742 IErMin= 1 ErrMin= 5.17D-03 ErrMax= 5.17D-03 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-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=8.82D-04 MaxDP=1.24D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147152924431452 Delta-E= -0.005815920938 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147152924431452 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.530D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.152D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.52D-04 MaxDP=9.86D-03 DE=-5.82D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.145661038339199 Delta-E= -0.001491886092 Rises=F Damp=F DIIS: error= 6.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.145661038339199 IErMin= 3 ErrMin= 6.66D-04 ErrMax= 6.66D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 Coeff-Com: 0.225D+00-0.784D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.224D+00-0.779D+00 0.156D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=4.99D-03 DE=-1.49D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.145453532498095 Delta-E= -0.000207505841 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.145453532498095 IErMin= 4 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: -0.885D-01 0.336D+00-0.960D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.883D-01 0.336D+00-0.958D+00 0.171D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.15D-03 DE=-2.08D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.145372083354346 Delta-E= -0.000081449144 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.145372083354346 IErMin= 5 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.34D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.317D-01 0.105D+00-0.121D+00-0.726D+00 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.316D-01 0.105D+00-0.121D+00-0.725D+00 0.177D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=2.82D-03 DE=-8.14D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.145328434915768 Delta-E= -0.000043648439 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.145328434915768 IErMin= 6 ErrMin= 8.11D-05 ErrMax= 8.11D-05 EMaxC= 1.00D-01 BMatC= 7.38D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.430D-02 0.273D-01-0.623D-01-0.405D+00 0.144D+01 Coeff: -0.178D-02 0.430D-02 0.273D-01-0.623D-01-0.405D+00 0.144D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.54D-03 DE=-4.36D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.145316214951208 Delta-E= -0.000012219965 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.145316214951208 IErMin= 7 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 7.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-03 0.805D-03 0.669D-02 0.284D-01-0.170D+00-0.253D+00 Coeff-Com: 0.139D+01 Coeff: -0.790D-03 0.805D-03 0.669D-02 0.284D-01-0.170D+00-0.253D+00 Coeff: 0.139D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=6.28D-05 MaxDP=9.54D-04 DE=-1.22D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.145312979853088 Delta-E= -0.000003235098 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.145312979853088 IErMin= 8 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.250D-02 0.795D-02 0.534D-02-0.398D-02-0.126D+00 Coeff-Com: -0.711D-01 0.119D+01 Coeff: 0.561D-03-0.250D-02 0.795D-02 0.534D-02-0.398D-02-0.126D+00 Coeff: -0.711D-01 0.119D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.20D-04 DE=-3.24D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.145312560041475 Delta-E= -0.000000419812 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.145312560041475 IErMin= 9 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.508D-03-0.179D-02 0.500D-02 0.107D-02 0.225D-01 Coeff-Com: -0.839D-01-0.192D+00 0.125D+01 Coeff: -0.134D-03 0.508D-03-0.179D-02 0.500D-02 0.107D-02 0.225D-01 Coeff: -0.839D-01-0.192D+00 0.125D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=7.86D-05 DE=-4.20D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.145312516214972 Delta-E= -0.000000043827 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.145312516214972 IErMin=10 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 5.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.815D-03-0.187D-02 0.173D-02-0.187D-04-0.476D-02 Coeff-Com: 0.172D-01 0.271D-01-0.405D+00 0.137D+01 Coeff: -0.230D-03 0.815D-03-0.187D-02 0.173D-02-0.187D-04-0.476D-02 Coeff: 0.172D-01 0.271D-01-0.405D+00 0.137D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.86D-05 DE=-4.38D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.145312510211738 Delta-E= -0.000000006003 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.145312510211738 IErMin=11 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.610D-04-0.929D-04 0.373D-03-0.721D-04 0.178D-02 Coeff-Com: -0.925D-02-0.528D-02 0.137D+00-0.782D+00 0.166D+01 Coeff: -0.204D-04 0.610D-04-0.929D-04 0.373D-03-0.721D-04 0.178D-02 Coeff: -0.925D-02-0.528D-02 0.137D+00-0.782D+00 0.166D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=1.82D-05 DE=-6.00D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.145312508812481 Delta-E= -0.000000001399 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.145312508812481 IErMin=12 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.323D-04 0.395D-04 0.551D-04-0.304D-03-0.651D-04 Coeff-Com: 0.722D-03 0.495D-04-0.134D-01 0.108D+00-0.523D+00 0.143D+01 Coeff: 0.106D-04-0.323D-04 0.395D-04 0.551D-04-0.304D-03-0.651D-04 Coeff: 0.722D-03 0.495D-04-0.134D-01 0.108D+00-0.523D+00 0.143D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=6.72D-06 DE=-1.40D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.145312508639108 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.145312508639108 IErMin=13 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-05 0.167D-04-0.267D-04 0.267D-04-0.185D-04-0.489D-04 Coeff-Com: 0.120D-03 0.712D-03-0.472D-03 0.132D-02 0.271D-01-0.365D+00 Coeff-Com: 0.134D+01 Coeff: -0.569D-05 0.167D-04-0.267D-04 0.267D-04-0.185D-04-0.489D-04 Coeff: 0.120D-03 0.712D-03-0.472D-03 0.132D-02 0.271D-01-0.365D+00 Coeff: 0.134D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=1.87D-06 DE=-1.73D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.145312508622965 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.145312508622965 IErMin=14 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05-0.664D-05 0.157D-04-0.244D-04-0.126D-05 0.273D-04 Coeff-Com: -0.386D-04-0.457D-04-0.532D-03 0.413D-02-0.775D-02 0.479D-01 Coeff-Com: -0.397D+00 0.135D+01 Coeff: 0.205D-05-0.664D-05 0.157D-04-0.244D-04-0.126D-05 0.273D-04 Coeff: -0.386D-04-0.457D-04-0.532D-03 0.413D-02-0.775D-02 0.479D-01 Coeff: -0.397D+00 0.135D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=4.44D-07 DE=-1.61D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.145312508620577 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.145312508620577 IErMin=15 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-06-0.318D-05 0.661D-05-0.232D-05-0.365D-05-0.942D-07 Coeff-Com: 0.447D-05 0.161D-04 0.632D-04-0.457D-03 0.181D-02-0.120D-01 Coeff-Com: 0.922D-01-0.527D+00 0.145D+01 Coeff: 0.844D-06-0.318D-05 0.661D-05-0.232D-05-0.365D-05-0.942D-07 Coeff: 0.447D-05 0.161D-04 0.632D-04-0.457D-03 0.181D-02-0.120D-01 Coeff: 0.922D-01-0.527D+00 0.145D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.27D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=8.60D-09 MaxDP=1.27D-07 DE=-2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.145312508621 A.U. after 16 cycles Convg = 0.8605D-08 -V/T = 1.0010 KE=-1.435600110541D+02 PE=-1.111065204828D+03 EE= 5.979459041275D+02 Leave Link 502 at Mon Nov 16 11:06:02 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 Mon Nov 16 11:06:02 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 Mon Nov 16 11:06:02 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 199.7776078112 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 Mon Nov 16 11:06:02 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 2.231D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:06:03 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:06:03 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= -230.888948232549 Leave Link 401 at Mon Nov 16 11:06:04 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 Mon Nov 16 11:06:05 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 -0.000556 CU -0.001118 UV -0.000588 TOTAL -230.536146 ITN= 1 MaxIt= 64 E= -230.5338832960 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5365782702 DE=-2.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5371663648 DE=-5.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5373813049 DE=-2.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5374400444 DE=-5.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5374599974 DE=-2.00D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5374707917 DE=-1.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5374762744 DE=-5.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5374794122 DE=-3.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5374811604 DE=-1.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5374821981 DE=-1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5374828080 DE=-6.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5374831798 DE=-3.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5374834066 DE=-2.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5374835484 DE=-1.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5374836376 DE=-8.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5374836947 DE=-5.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5374837316 DE=-3.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5374837557 DE=-2.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5374837717 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5374837824 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5374837895 DE=-7.17D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5929741846 ( 1) 0.8244703 ( 14)-0.2365620 ( 11)-0.1840624 ( 4)-0.1674523 ( 13)-0.1663422 ( 22) 0.1534246 ( 9)-0.1520302 ( 5) 0.1499831 ( 47) 0.1285240 ( 2) 0.1151910 ( 101)-0.0791157 ( 6)-0.0751315 ( 52) 0.0738348 ( 17)-0.0735216 ( 67) 0.0621075 ( 58)-0.0554154 ( 28) 0.0528715 ( 73)-0.0524745 ( 37)-0.0477802 ( 69)-0.0444444 ( 125) 0.0443246 ( 41) 0.0434480 ( 31)-0.0385618 ( 80) 0.0357522 ( 32) 0.0354981 ( 36) 0.0346542 ( 29)-0.0332445 ( 88) 0.0322841 ( 30) 0.0307597 ( 59)-0.0306540 ( 158) 0.0293521 ( 19) 0.0283531 ( 21)-0.0276966 ( 48)-0.0265243 ( 162) 0.0264558 ( 64) 0.0256679 ( 33)-0.0250817 ( 45)-0.0250556 ( 38) 0.0248171 ( 123) 0.0246017 ( 57) 0.0244139 ( 160) 0.0237951 ( 3)-0.0234960 ( 108)-0.0219072 ( 24) 0.0211129 ( 137) 0.0208567 ( 65) 0.0208553 ( 40)-0.0205137 ( 91) 0.0199178 ( 34) 0.0196371 ( ( 2) EIGENVALUE -230.5374837944 ( 9) 0.8065413 ( 20) 0.2420642 ( 22)-0.1956906 ( 13)-0.1700405 ( 2)-0.1461914 ( 64)-0.1457884 ( 7)-0.1423498 ( 5) 0.1298860 ( 1) 0.1284970 ( 23)-0.1272457 ( 6) 0.1046787 ( 38)-0.0908494 ( 152)-0.0818366 ( 78) 0.0777399 ( 21) 0.0744494 ( 68) 0.0674820 ( 131)-0.0670079 ( 53)-0.0669390 ( 11)-0.0624388 ( 17)-0.0595955 ( 14)-0.0593404 ( 106)-0.0543399 ( 52) 0.0530773 ( 109) 0.0469870 ( 45) 0.0455963 ( 96) 0.0428757 ( 19)-0.0418064 ( 26) 0.0411177 ( 33) 0.0381488 ( 32) 0.0377743 ( 166)-0.0359577 ( 81) 0.0322375 ( 4)-0.0320360 ( 30) 0.0314608 ( 105) 0.0314335 ( 48) 0.0313263 ( 36)-0.0309066 ( 8)-0.0303135 ( 128) 0.0284969 ( 88) 0.0284234 ( 154) 0.0276792 ( 75)-0.0276051 ( 47) 0.0274753 ( 59)-0.0271880 ( 77) 0.0262075 ( 41) 0.0261502 ( 43)-0.0242204 ( 100)-0.0236573 ( 31) 0.0236532 ( 108) 0.0235632 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190000D+01 2 -0.152828D-02 0.101493D+01 3 0.114535D-01 0.147370D+00 0.173458D+01 4 -0.619829D-01 -0.347980D+00 -0.347045D+00 0.259315D+00 5 0.366218D-01 -0.342086D+00 -0.237845D+00 -0.546548D-01 0.986312D+00 6 -0.232337D-03 0.690961D-01 -0.532056D-01 0.674485D-02 0.247753D-01 6 6 0.104864D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192585D+01 2 0.152792D-02 0.174787D+01 3 -0.114535D-01 -0.147369D+00 0.173647D+01 4 0.619831D-01 0.347980D+00 0.347044D+00 0.218847D+00 5 -0.366219D-01 0.342088D+00 0.237845D+00 0.546550D-01 0.291656D+00 6 0.232366D-03 -0.690960D-01 0.532056D-01 -0.674452D-02 -0.247753D-01 6 6 0.793042D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191293D+01 2 -0.177582D-06 0.138140D+01 3 -0.132927D-07 0.306838D-06 0.173553D+01 4 0.102937D-06 0.495705D-07 -0.449361D-06 0.239081D+00 5 -0.506167D-07 0.813703D-06 0.279543D-06 0.818058D-07 0.638984D+00 6 0.146935D-07 0.597230D-07 -0.385657D-07 0.161914D-06 -0.258224D-07 6 6 0.920840D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:11:31 2009, MaxMem= 104857600 cpu: 325.4 (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 Mon Nov 16 11:11:31 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 Mon Nov 16 11:11:32 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= -0.0554904 Derivative Coupling -0.0016118088 0.0048207700 0.0064949351 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029526673 0.0045478300 -0.0074288577 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0139147995 -0.0390429688 -0.0113603672 0.0179297164 0.0164026740 0.0253496959 -0.0548219817 0.0066612649 -0.0342790636 -0.0277181224 0.0148795097 -0.0166199101 0.0006365052 0.0007449662 0.0000051313 0.0463254707 0.0393319361 0.0019965405 -0.0056856386 -0.0057482886 0.0033141258 0.0092584738 -0.0415922729 0.0270168075 -0.0006812455 -0.0012614222 0.0019667372 -0.0004988357 0.0002560016 0.0035442253 Unscaled Gradient Difference 0.0105070773 0.0000234607 -0.0169163769 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024558320 0.0023067551 0.0010992974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016818897 -0.0499352083 -0.0146202186 0.0331721060 0.0407485919 0.0340840885 0.0204664580 0.0561542404 -0.0509017113 -0.0825509197 0.0552694189 -0.0310258665 0.0018033591 0.0010417058 -0.0004520728 -0.0098442473 0.0115215956 0.1042523834 0.0122448281 0.0092462010 0.0029775656 0.0252704225 -0.1240688735 -0.0433963704 -0.0071543832 -0.0045677383 0.0113908381 0.0002230210 0.0022598507 0.0035084434 Gradient of iOther State 0.0001241319 0.0045033047 0.0041653590 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0047835384 -0.0012638068 -0.0120249279 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0291734967 0.0109295352 0.0048894869 0.0224259443 -0.0375695310 -0.0017064450 -0.0765435712 -0.0250381141 0.0494711214 0.0268953098 -0.0253017777 0.0006365773 -0.0011951449 -0.0009607571 0.0031785172 0.0712357528 0.0361040074 -0.1210465843 -0.0175742471 -0.0084102948 -0.0051112045 -0.0672103234 0.0449960511 0.0773580534 0.0081440128 0.0030837399 -0.0095600071 -0.0002589001 -0.0010723567 0.0097500535 Gradient of iVec State. 0.0106312093 0.0045267653 -0.0127510179 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023277064 0.0010429483 -0.0109256304 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0274916070 -0.0390056730 -0.0097307317 0.0555980504 0.0031790609 0.0323776435 -0.0560771133 0.0311161263 -0.0014305899 -0.0556556099 0.0299676412 -0.0303892892 0.0006082142 0.0000809487 0.0027264443 0.0613915055 0.0476256030 -0.0167942009 -0.0053294191 0.0008359062 -0.0021336389 -0.0419399010 -0.0790728224 0.0339616831 0.0009896296 -0.0014839984 0.0018308309 -0.0000358791 0.0011874941 0.0132584970 The angle between DerCp and UGrDif has cos= 0.460 and it is: 1.092 rad or : 62.58 degrees. The length**2 of DerCp is:0.0151 and GrDif is:0.0535 But the length of DerCp is:0.1227 and GrDif is:0.2313 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1227) and UGrDif(L=0.2313) is 62.58 degs Angle of Force (L=0.1780) and UGrDif(L=0.2313) is 62.87 degs Angle of Force (L=0.1780) and DerCp (L=0.1227) is 33.12 degs Projected Gradient of iVec State. 0.0117719649 -0.0010438201 -0.0190928441 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009146580 -0.0043690625 -0.0024192373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0115326144 0.0095245265 0.0043963573 0.0326086054 -0.0185663931 0.0007540059 0.0058486535 0.0195665372 0.0416626665 -0.0179691585 0.0089850338 -0.0090602576 -0.0002508633 -0.0008511430 0.0027515472 0.0085518304 0.0013983241 -0.0262565692 0.0003981626 0.0068416892 -0.0061665140 -0.0543699107 -0.0225090692 0.0057305030 0.0022676893 0.0002867349 -0.0012230277 0.0005250698 0.0007366421 0.0089233700 Projected Ivec Gradient: RMS= 0.00878 MAX= 0.05437 Leave Link 1003 at Mon Nov 16 11:12:54 2009, MaxMem= 104857600 cpu: 81.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.079072822 RMS 0.016249794 Leave Link 716 at Mon Nov 16 11:12:54 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 Mon Nov 16 11:12:55 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= 85.239470182 ECS= 2.070520154 EG= 0.227540280 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.537530616 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 118.8219524509 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 Mon Nov 16 11:12:58 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 Mon Nov 16 11:12:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:12:58 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 Mon Nov 16 11:12:58 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= 0.219536321054449 DIIS: error= 4.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.219536321054449 IErMin= 1 ErrMin= 4.48D-03 ErrMax= 4.48D-03 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-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=2.03D-03 MaxDP=1.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.216125709503885 Delta-E= -0.003410611551 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.216125709503885 IErMin= 2 ErrMin= 2.27D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: -0.542D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D+00 0.153D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=1.06D-02 DE=-3.41D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.215065799520389 Delta-E= -0.001059909983 Rises=F Damp=F DIIS: error= 7.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.215065799520389 IErMin= 3 ErrMin= 7.04D-04 ErrMax= 7.04D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.04D-03 Coeff-Com: 0.293D+00-0.101D+01 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.291D+00-0.100D+01 0.171D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=9.70D-04 MaxDP=5.63D-03 DE=-1.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214834193314786 Delta-E= -0.000231606206 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214834193314786 IErMin= 4 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.234D+00 0.837D+00-0.177D+01 0.216D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.234D+00 0.835D+00-0.176D+01 0.216D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=4.16D-03 DE=-2.32D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214735286802892 Delta-E= -0.000098906512 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214735286802892 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 4.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.318D-01-0.136D+00 0.470D+00-0.135D+01 0.198D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.318D-01-0.136D+00 0.470D+00-0.135D+01 0.198D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.98D-04 MaxDP=3.43D-03 DE=-9.89D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214700284247243 Delta-E= -0.000035002556 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214700284247243 IErMin= 6 ErrMin= 5.70D-05 ErrMax= 5.70D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.572D-02-0.640D-01 0.463D+00-0.120D+01 0.181D+01 Coeff: 0.316D-02-0.572D-02-0.640D-01 0.463D+00-0.120D+01 0.181D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=1.44D-03 DE=-3.50D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214695453158925 Delta-E= -0.000004831088 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214695453158925 IErMin= 7 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03 0.517D-03 0.177D-01-0.102D+00 0.279D+00-0.642D+00 Coeff-Com: 0.145D+01 Coeff: -0.780D-03 0.517D-03 0.177D-01-0.102D+00 0.279D+00-0.642D+00 Coeff: 0.145D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=2.92D-04 DE=-4.83D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214695174742218 Delta-E= -0.000000278417 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214695174742218 IErMin= 8 ErrMin= 4.53D-06 ErrMax= 4.53D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-03 0.404D-02-0.172D-01 0.596D-01-0.129D+00 0.263D+00 Coeff-Com: -0.745D+00 0.157D+01 Coeff: -0.867D-03 0.404D-02-0.172D-01 0.596D-01-0.129D+00 0.263D+00 Coeff: -0.745D+00 0.157D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.74D-05 DE=-2.78D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214695145871076 Delta-E= -0.000000028871 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214695145871076 IErMin= 9 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.201D-02 0.875D-02-0.311D-01 0.681D-01-0.142D+00 Coeff-Com: 0.418D+00-0.119D+01 0.187D+01 Coeff: 0.433D-03-0.201D-02 0.875D-02-0.311D-01 0.681D-01-0.142D+00 Coeff: 0.418D+00-0.119D+01 0.187D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=3.10D-05 DE=-2.89D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214695141157918 Delta-E= -0.000000004713 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214695141157918 IErMin=10 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.755D-03-0.306D-02 0.101D-01-0.206D-01 0.416D-01 Coeff-Com: -0.120D+00 0.374D+00-0.770D+00 0.149D+01 Coeff: -0.170D-03 0.755D-03-0.306D-02 0.101D-01-0.206D-01 0.416D-01 Coeff: -0.120D+00 0.374D+00-0.770D+00 0.149D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=7.19D-06 DE=-4.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214695140948365 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214695140948365 IErMin=11 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-04-0.333D-03 0.967D-03-0.246D-02 0.406D-02-0.781D-02 Coeff-Com: 0.230D-01-0.802D-01 0.199D+00-0.630D+00 0.149D+01 Coeff: 0.870D-04-0.333D-03 0.967D-03-0.246D-02 0.406D-02-0.781D-02 Coeff: 0.230D-01-0.802D-01 0.199D+00-0.630D+00 0.149D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.55D-06 DE=-2.10D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214695140933685 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214695140933685 IErMin=12 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-04 0.866D-04-0.209D-03 0.431D-03-0.432D-03 0.692D-03 Coeff-Com: -0.214D-02 0.111D-01-0.404D-01 0.185D+00-0.687D+00 0.153D+01 Coeff: -0.239D-04 0.866D-04-0.209D-03 0.431D-03-0.432D-03 0.692D-03 Coeff: -0.214D-02 0.111D-01-0.404D-01 0.185D+00-0.687D+00 0.153D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=4.54D-07 DE=-1.47D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214695140932690 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.214695140932690 IErMin=13 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.99D-15 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.362D-04 0.596D-04-0.408D-04-0.133D-03 0.370D-03 Coeff-Com: -0.105D-02 0.171D-02 0.268D-02-0.350D-01 0.189D+00-0.618D+00 Coeff-Com: 0.146D+01 Coeff: 0.108D-04-0.362D-04 0.596D-04-0.408D-04-0.133D-03 0.370D-03 Coeff: -0.105D-02 0.171D-02 0.268D-02-0.350D-01 0.189D+00-0.618D+00 Coeff: 0.146D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=9.53D-08 DE=-9.95D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.214695140932719 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.51D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.214695140932690 IErMin=14 ErrMin= 3.51D-09 ErrMax= 3.51D-09 EMaxC= 1.00D-01 BMatC= 6.30D-16 BMatP= 6.99D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-05 0.656D-05-0.241D-05-0.341D-04 0.131D-03-0.286D-03 Coeff-Com: 0.821D-03-0.217D-02 0.270D-02 0.249D-03-0.316D-01 0.160D+00 Coeff-Com: -0.673D+00 0.154D+01 Coeff: -0.219D-05 0.656D-05-0.241D-05-0.341D-04 0.131D-03-0.286D-03 Coeff: 0.821D-03-0.217D-02 0.270D-02 0.249D-03-0.316D-01 0.160D+00 Coeff: -0.673D+00 0.154D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=3.70D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.38D-09 MaxDP=3.70D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214695140933 A.U. after 15 cycles Convg = 0.5384D-08 -V/T = 1.0044 KE=-4.930060707275D+01 PE=-1.677208909394D+02 EE= 9.841424070211D+01 Leave Link 502 at Mon Nov 16 11:12:59 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 Mon Nov 16 11:12:59 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: 0.214695140933 ONIOM: gridpoint 2 method: high system: model energy: -230.537483794398 ONIOM: gridpoint 3 method: low system: real energy: 0.145312508621 ONIOM: extrapolated energy = -230.606866426710 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=0.1223) and UGrDif(L=0.2320) is 63.41 degs Angle of Force (L=0.1758) and UGrDif(L=0.2320) is 63.15 degs Angle of Force (L=0.1758) and DerCp (L=0.1223) is 32.29 degs Conical Intersection: SCoef= 0.47831735 EDif= -0.05549039 (' Scaled Projected Gradient of iVec State. ') 0.0121551896 -0.0007518994 -0.0196747410 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0015137537 -0.0023694409 -0.0013644537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0101344864 -0.0151762290 -0.0030915473 0.0484271059 0.0008721353 0.0169986558 0.0156914459 0.0463742232 0.0173981369 -0.0573558387 0.0353598100 -0.0238554880 0.0006095160 -0.0003546231 0.0025356563 0.0037923254 0.0068507616 0.0235259562 0.0062527738 0.0112644047 -0.0047487785 -0.0376774719 -0.0819916713 -0.0225318403 -0.0011479801 -0.0018929671 0.0042141112 0.0006322015 0.0018154961 0.0105943325 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:12:59 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 -0.012155190 0.000751899 0.019674741 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 0.001513754 0.002369441 0.001364454 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.010134486 0.015176229 0.003091547 32 6 -0.048427106 -0.000872135 -0.016998656 33 6 -0.015691446 -0.046374223 -0.017398137 34 6 0.057355839 -0.035359810 0.023855488 35 1 -0.000609516 0.000354623 -0.002535656 36 6 -0.003792325 -0.006850762 -0.023525956 37 1 -0.006252774 -0.011264405 0.004748778 38 6 0.037677472 0.081991671 0.022531840 39 1 0.001147980 0.001892967 -0.004214111 40 1 -0.000632201 -0.001815496 -0.010594333 ------------------------------------------------------------------- Cartesian Forces: Max 0.081991671 RMS 0.013206687 Leave Link 716 at Mon Nov 16 11:12:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059227526 RMS 0.008428674 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 --- 0.00519 0.00532 0.00552 0.00663 0.00756 Eigenvalues --- 0.00867 0.01103 0.01410 0.01603 0.01785 Eigenvalues --- 0.01960 0.02094 0.02108 0.02201 0.02267 Eigenvalues --- 0.02837 0.03508 0.03575 0.03648 0.03701 Eigenvalues --- 0.03860 0.04027 0.04307 0.04721 0.04762 Eigenvalues --- 0.04820 0.04844 0.04902 0.04965 0.04976 Eigenvalues --- 0.05066 0.05343 0.05636 0.06153 0.06432 Eigenvalues --- 0.06877 0.06937 0.07182 0.08153 0.08309 Eigenvalues --- 0.08319 0.08324 0.08369 0.08484 0.08548 Eigenvalues --- 0.08610 0.08627 0.09180 0.09309 0.09433 Eigenvalues --- 0.11116 0.12146 0.12200 0.12272 0.12320 Eigenvalues --- 0.12439 0.12556 0.13084 0.13521 0.14407 Eigenvalues --- 0.14702 0.15952 0.15975 0.16165 0.18159 Eigenvalues --- 0.18493 0.20109 0.21123 0.21917 0.21932 Eigenvalues --- 0.21950 0.23274 0.24031 0.27348 0.29740 Eigenvalues --- 0.29875 0.30078 0.30405 0.30500 0.30607 Eigenvalues --- 0.30643 0.30760 0.30850 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.31894 0.34800 0.35282 Eigenvalues --- 0.36481 0.36489 0.36505 0.36550 0.40484 Eigenvalues --- 0.42426 0.44500 0.64611 3.639201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.24 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.03141312 RMS(Int)= 0.00081026 Iteration 2 RMS(Cart)= 0.00135042 RMS(Int)= 0.00030789 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00030789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12411 -0.00003 0.00000 -0.00001 -0.00001 2.12410 R2 2.12534 0.00003 0.00000 0.00002 0.00002 2.12537 R3 2.88257 0.00257 0.00000 -0.00064 -0.00082 2.88175 R4 2.80673 -0.00098 0.00000 0.00269 0.00284 2.80957 R5 2.12058 0.00001 0.00000 0.00000 0.00000 2.12058 R6 2.12127 -0.00001 0.00000 0.00000 0.00000 2.12127 R7 2.87982 0.00309 0.00000 0.00168 0.00157 2.88139 R8 2.12103 0.00001 0.00000 0.00002 0.00002 2.12105 R9 2.11960 -0.00001 0.00000 0.00000 0.00000 2.11960 R10 2.87320 0.00126 0.00000 0.00177 0.00147 2.87467 R11 2.11683 -0.00541 0.00000 -0.00117 -0.00084 2.11598 R12 2.11989 -0.00001 0.00000 -0.00001 -0.00001 2.11988 R13 2.86630 -0.00083 0.00000 0.00095 0.00105 2.86735 R14 3.02709 -0.00641 0.00000 -0.00510 -0.00471 3.02238 R15 2.11928 0.00000 0.00000 0.00000 0.00000 2.11927 R16 2.11999 0.00004 0.00000 0.00003 0.00003 2.12003 R17 2.87723 0.00153 0.00000 0.00231 0.00201 2.87925 R18 2.11926 0.00001 0.00000 0.00001 0.00001 2.11926 R19 2.12013 -0.00004 0.00000 -0.00003 -0.00003 2.12010 R20 2.87201 0.00290 0.00000 0.00212 0.00197 2.87399 R21 2.12534 0.00001 0.00000 0.00001 0.00001 2.12535 R22 2.11984 0.00002 0.00000 0.00001 0.00001 2.11985 R23 2.87054 0.00235 0.00000 0.00216 0.00178 2.87232 R24 2.11950 0.00002 0.00000 0.00001 0.00001 2.11951 R25 2.12110 -0.00002 0.00000 -0.00001 -0.00001 2.12109 R26 2.87564 0.00300 0.00000 0.00204 0.00190 2.87754 R27 2.12059 0.00000 0.00000 0.00000 0.00000 2.12058 R28 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R29 2.87888 0.00216 0.00000 0.00008 -0.00006 2.87882 R30 2.12547 -0.00002 0.00000 -0.00002 -0.00002 2.12545 R31 2.12401 0.00002 0.00000 0.00002 0.00002 2.12403 R32 2.79603 0.00101 0.00000 0.00226 0.00252 2.79855 R33 2.63533 -0.00811 0.00000 -0.00574 -0.00597 2.62935 R34 2.87170 -0.01768 0.00000 0.01888 0.01870 2.89040 R35 2.73292 -0.05923 0.00000 -0.00201 -0.00206 2.73085 R36 2.02747 -0.00087 0.00000 -0.00063 -0.00063 2.02684 R37 2.80635 -0.00560 0.00000 -0.02952 -0.02895 2.77740 R38 2.02894 -0.00224 0.00000 0.00037 0.00037 2.02931 R39 2.74876 0.03386 0.00000 0.00718 0.00730 2.75606 R40 2.03077 0.00001 0.00000 -0.00051 -0.00051 2.03026 R41 2.90117 -0.05401 0.00000 0.00772 0.00803 2.90920 R42 2.03933 0.00067 0.00000 0.00034 0.00034 2.03967 A1 1.87328 -0.00054 0.00000 0.00291 0.00289 1.87617 A2 1.89394 -0.00015 0.00000 -0.00108 -0.00123 1.89271 A3 1.91728 0.00079 0.00000 -0.00022 0.00000 1.91728 A4 1.91355 0.00249 0.00000 0.00851 0.00866 1.92220 A5 1.93525 0.00159 0.00000 0.00739 0.00718 1.94243 A6 1.92926 -0.00408 0.00000 -0.01704 -0.01712 1.91214 A7 1.90351 0.00120 0.00000 -0.00060 -0.00081 1.90270 A8 1.88466 0.00061 0.00000 0.00487 0.00514 1.88980 A9 1.97825 -0.00305 0.00000 -0.00969 -0.00984 1.96841 A10 1.87185 -0.00046 0.00000 0.00179 0.00176 1.87361 A11 1.90913 0.00049 0.00000 -0.00077 -0.00049 1.90864 A12 1.91337 0.00133 0.00000 0.00504 0.00482 1.91819 A13 1.90358 -0.00093 0.00000 -0.00424 -0.00426 1.89932 A14 1.91413 0.00166 0.00000 0.00316 0.00288 1.91701 A15 1.96269 -0.00130 0.00000 0.00192 0.00239 1.96507 A16 1.86942 -0.00019 0.00000 -0.00012 -0.00004 1.86937 A17 1.90908 0.00070 0.00000 -0.00355 -0.00390 1.90518 A18 1.90262 0.00012 0.00000 0.00273 0.00278 1.90540 A19 1.90548 -0.00051 0.00000 0.00060 0.00053 1.90601 A20 1.91351 -0.00165 0.00000 0.00096 0.00130 1.91481 A21 1.98818 0.00717 0.00000 0.00074 0.00008 1.98825 A22 1.85965 0.00068 0.00000 -0.00117 -0.00124 1.85840 A23 1.87974 -0.00533 0.00000 -0.00323 -0.00282 1.87692 A24 1.91266 -0.00080 0.00000 0.00190 0.00197 1.91463 A25 1.90697 0.00194 0.00000 -0.00190 -0.00195 1.90502 A26 1.92953 0.00344 0.00000 0.00072 0.00070 1.93023 A27 1.93895 -0.00917 0.00000 0.00280 0.00293 1.94189 A28 1.86831 -0.00144 0.00000 -0.00071 -0.00069 1.86761 A29 1.91239 0.00413 0.00000 -0.00049 -0.00043 1.91196 A30 1.90632 0.00144 0.00000 -0.00057 -0.00071 1.90561 A31 1.90720 0.00193 0.00000 -0.00255 -0.00233 1.90487 A32 1.90544 -0.00094 0.00000 0.00049 0.00058 1.90602 A33 1.95555 -0.00171 0.00000 0.00467 0.00413 1.95969 A34 1.86500 -0.00025 0.00000 -0.00093 -0.00101 1.86399 A35 1.90191 -0.00024 0.00000 -0.00311 -0.00297 1.89894 A36 1.92644 0.00129 0.00000 0.00111 0.00129 1.92773 A37 1.91358 -0.00038 0.00000 0.00110 0.00112 1.91470 A38 1.90099 -0.00220 0.00000 -0.00195 -0.00183 1.89916 A39 1.98025 0.00433 0.00000 0.00182 0.00157 1.98182 A40 1.86384 0.00065 0.00000 -0.00026 -0.00030 1.86355 A41 1.89445 -0.00276 0.00000 0.00074 0.00075 1.89519 A42 1.90719 0.00017 0.00000 -0.00156 -0.00143 1.90577 A43 1.90441 0.00124 0.00000 0.00030 0.00032 1.90473 A44 1.91039 -0.00105 0.00000 -0.00156 -0.00171 1.90868 A45 1.95791 -0.00038 0.00000 0.00258 0.00280 1.96071 A46 1.87035 -0.00006 0.00000 -0.00038 -0.00035 1.87001 A47 1.90361 -0.00078 0.00000 -0.00102 -0.00103 1.90257 A48 1.91506 0.00105 0.00000 -0.00004 -0.00016 1.91490 A49 1.90744 -0.00129 0.00000 -0.00200 -0.00161 1.90583 A50 1.91042 -0.00123 0.00000 0.00271 0.00271 1.91312 A51 1.99144 0.00427 0.00000 -0.00176 -0.00243 1.98901 A52 1.86920 0.00063 0.00000 0.00049 0.00039 1.86959 A53 1.89513 -0.00240 0.00000 -0.00217 -0.00207 1.89306 A54 1.88628 -0.00015 0.00000 0.00287 0.00317 1.88945 A55 1.89593 0.00090 0.00000 0.00308 0.00328 1.89921 A56 1.90731 0.00333 0.00000 0.00175 0.00143 1.90874 A57 1.94166 -0.00757 0.00000 -0.01147 -0.01129 1.93037 A58 1.87113 -0.00098 0.00000 0.00236 0.00237 1.87350 A59 1.91996 0.00237 0.00000 0.00401 0.00375 1.92372 A60 1.92623 0.00221 0.00000 0.00083 0.00097 1.92719 A61 2.11701 0.00278 0.00000 0.00486 0.00489 2.12191 A62 2.11793 0.00216 0.00000 -0.00248 -0.00241 2.11553 A63 2.04283 -0.00468 0.00000 -0.00299 -0.00311 2.03972 A64 1.97411 -0.01304 0.00000 -0.00547 -0.00542 1.96869 A65 2.15001 0.00765 0.00000 0.00300 0.00299 2.15300 A66 2.15701 0.00467 0.00000 0.00235 0.00230 2.15931 A67 1.93585 0.01268 0.00000 0.01447 0.01455 1.95040 A68 2.18367 -0.01059 0.00000 -0.01185 -0.01272 2.17096 A69 2.11909 -0.00534 0.00000 0.01236 0.01184 2.13093 A70 2.07723 -0.00819 0.00000 -0.00743 -0.00711 2.07012 A71 2.10494 0.00629 0.00000 0.00788 0.00756 2.11249 A72 2.10004 0.00206 0.00000 0.00067 0.00035 2.10039 A73 1.54220 -0.04959 0.00000 -0.01965 -0.01969 1.52251 A74 1.96056 0.01379 0.00000 0.02592 0.02538 1.98594 A75 2.04177 0.00237 0.00000 -0.00773 -0.00786 2.03391 A76 2.08323 -0.00778 0.00000 -0.00706 -0.00905 2.07418 A77 2.04351 -0.01192 0.00000 0.03059 0.02889 2.07240 A78 2.00248 0.01874 0.00000 0.02761 0.02687 2.02935 D1 2.89969 0.00076 0.00000 -0.01188 -0.01183 2.88786 D2 0.87105 0.00033 0.00000 -0.01633 -0.01630 0.85475 D3 -1.25217 0.00019 0.00000 -0.01989 -0.01964 -1.27181 D4 0.85871 0.00011 0.00000 -0.01949 -0.01945 0.83926 D5 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-2.58930 D42 1.56914 0.00031 0.00000 0.00354 0.00373 1.57287 D43 -2.68163 0.00045 0.00000 0.01683 0.01678 -2.66485 D44 -0.64761 0.00071 0.00000 0.01455 0.01458 -0.63303 D45 1.49188 0.00054 0.00000 0.01945 0.01942 1.51130 D46 -0.57286 -0.00030 0.00000 0.01594 0.01594 -0.55692 D47 1.46116 -0.00003 0.00000 0.01366 0.01374 1.47490 D48 -2.68254 -0.00021 0.00000 0.01856 0.01858 -2.66395 D49 1.46858 0.00116 0.00000 0.01447 0.01445 1.48303 D50 -2.78059 0.00143 0.00000 0.01219 0.01226 -2.76833 D51 -0.64110 0.00125 0.00000 0.01709 0.01710 -0.62400 D52 -0.47905 0.00197 0.00000 -0.00581 -0.00577 -0.48482 D53 1.55464 0.00128 0.00000 -0.00661 -0.00654 1.54810 D54 -2.60019 0.00283 0.00000 -0.00880 -0.00863 -2.60882 D55 -2.59178 0.00080 0.00000 -0.00350 -0.00349 -2.59527 D56 -0.55809 0.00012 0.00000 -0.00431 -0.00426 -0.56234 D57 1.57027 0.00166 0.00000 -0.00650 -0.00635 1.56392 D58 1.64846 0.00050 0.00000 -0.00117 -0.00124 1.64722 D59 -2.60103 -0.00019 0.00000 -0.00198 -0.00201 -2.60304 D60 -0.47267 0.00136 0.00000 -0.00417 -0.00410 -0.47677 D61 -1.09052 0.00061 0.00000 0.01301 0.01295 -1.07757 D62 0.95115 0.00065 0.00000 0.01184 0.01175 0.96290 D63 3.08123 0.00099 0.00000 0.01242 0.01222 3.09345 D64 3.06087 0.00020 0.00000 0.00985 0.00992 3.07079 D65 -1.18065 0.00024 0.00000 0.00868 0.00872 -1.17193 D66 0.94943 0.00058 0.00000 0.00926 0.00919 0.95862 D67 1.03438 0.00085 0.00000 0.01061 0.01064 1.04502 D68 3.07605 0.00089 0.00000 0.00943 0.00943 3.08548 D69 -1.07706 0.00123 0.00000 0.01002 0.00990 -1.06715 D70 0.47020 0.00130 0.00000 0.01324 0.01336 0.48356 D71 2.51224 0.00061 0.00000 0.01423 0.01446 2.52670 D72 -1.65499 0.00244 0.00000 0.01873 0.01889 -1.63611 D73 -1.64169 0.00053 0.00000 0.01189 0.01185 -1.62984 D74 0.40035 -0.00016 0.00000 0.01288 0.01294 0.41329 D75 2.51630 0.00166 0.00000 0.01738 0.01737 2.53367 D76 2.59762 0.00044 0.00000 0.01297 0.01296 2.61058 D77 -1.64353 -0.00025 0.00000 0.01396 0.01406 -1.62947 D78 0.47242 0.00158 0.00000 0.01846 0.01848 0.49091 D79 3.03085 -0.00142 0.00000 -0.02099 -0.02073 3.01011 D80 -1.21627 -0.00025 0.00000 -0.01548 -0.01525 -1.23151 D81 0.91501 -0.00019 0.00000 -0.02078 -0.02044 0.89457 D82 0.89889 -0.00087 0.00000 -0.01563 -0.01550 0.88338 D83 2.93496 0.00030 0.00000 -0.01012 -0.01002 2.92494 D84 -1.21695 0.00036 0.00000 -0.01542 -0.01521 -1.23216 D85 -1.12306 -0.00027 0.00000 -0.01659 -0.01656 -1.13962 D86 0.91301 0.00090 0.00000 -0.01108 -0.01108 0.90193 D87 3.04429 0.00096 0.00000 -0.01638 -0.01627 3.02802 D88 1.08158 -0.00092 0.00000 -0.00351 -0.00316 1.07842 D89 -1.94516 -0.00337 0.00000 0.00309 0.00347 -1.94168 D90 -1.02014 0.00131 0.00000 -0.00258 -0.00241 -1.02255 D91 2.23631 -0.00114 0.00000 0.00403 0.00423 2.24054 D92 -3.08133 -0.00029 0.00000 -0.00845 -0.00824 -3.08957 D93 0.17512 -0.00273 0.00000 -0.00185 -0.00161 0.17351 D94 -3.07268 -0.01134 0.00000 0.00582 0.00559 -3.06709 D95 0.13563 0.00023 0.00000 0.00774 0.00753 0.14316 D96 -0.04121 -0.00859 0.00000 -0.00051 -0.00075 -0.04196 D97 -3.11608 0.00299 0.00000 0.00141 0.00118 -3.11489 D98 2.18475 -0.02154 0.00000 -0.03140 -0.03133 2.15342 D99 -0.64223 -0.01002 0.00000 -0.08563 -0.08516 -0.72739 D100 -0.84667 -0.02433 0.00000 -0.02556 -0.02550 -0.87217 D101 2.60954 -0.01282 0.00000 -0.07979 -0.07933 2.53021 D102 0.16688 0.01249 0.00000 0.01443 0.01417 0.18105 D103 -3.02202 0.01639 0.00000 0.04169 0.04154 -2.98049 D104 -3.04174 0.00099 0.00000 0.01252 0.01226 -3.02949 D105 0.05254 0.00489 0.00000 0.03979 0.03962 0.09216 D106 1.34522 0.02122 0.00000 -0.00182 -0.00135 1.34387 D107 -2.86766 0.00404 0.00000 -0.01423 -0.01443 -2.88209 D108 -2.09751 0.00893 0.00000 0.04501 0.04590 -2.05161 D109 -0.02721 -0.00826 0.00000 0.03260 0.03283 0.00562 D110 3.11812 0.01609 0.00000 0.07760 0.07720 -3.08786 D111 0.56043 0.02134 0.00000 -0.02033 -0.02030 0.54013 D112 0.02370 0.01208 0.00000 0.05021 0.04983 0.07354 D113 -2.53399 0.01734 0.00000 -0.04772 -0.04767 -2.58166 D114 2.48463 -0.01275 0.00000 -0.06777 -0.06940 2.41523 D115 -1.22699 -0.01674 0.00000 0.01465 0.01475 -1.21225 D116 0.48917 -0.00186 0.00000 -0.08505 -0.08615 0.40303 D117 3.06074 -0.00586 0.00000 -0.00262 -0.00200 3.05874 Item Value Threshold Converged? Maximum Force 0.059228 0.000450 NO RMS Force 0.008429 0.000300 NO Maximum Displacement 0.143390 0.001800 NO RMS Displacement 0.031245 0.001200 NO Predicted change in Energy=-7.935561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:13:02 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 -0.375084 1.708676 1.861919 2 1 0 -0.582108 0.631368 1.617013 3 1 0 -1.239942 2.088957 2.472121 4 6 0 -0.270866 2.488949 0.555852 5 1 0 -0.331638 3.586824 0.779965 6 1 0 -1.157015 2.227920 -0.081855 7 6 0 1.018911 2.198864 -0.203907 8 1 0 1.404983 1.192456 0.108975 9 1 0 0.808367 2.143988 -1.304244 10 6 0 2.093348 3.245977 0.047517 11 1 0 2.147676 3.461871 1.144894 12 1 0 1.807744 4.208728 -0.452438 13 6 0 3.479419 2.826134 -0.405088 14 1 0 3.647851 3.183962 -1.454511 15 1 0 3.567250 1.707830 -0.421656 16 6 0 4.556054 3.399411 0.507963 17 1 0 5.507721 3.516001 -0.073778 18 1 0 4.250486 4.426871 0.839070 19 6 0 4.823749 2.510568 1.712653 20 1 0 3.896957 1.925923 1.965955 21 1 0 5.614479 1.762440 1.441670 22 6 0 5.264822 3.278549 2.947949 23 1 0 6.229701 3.806250 2.727690 24 1 0 4.503260 4.067650 3.187109 25 6 0 5.460262 2.370722 4.154742 26 1 0 5.734170 1.341388 3.801614 27 1 0 6.317638 2.746620 4.774112 28 6 0 4.234289 2.262490 5.052542 29 1 0 4.423006 1.472493 5.830572 30 1 0 4.081461 3.235801 5.593517 31 6 0 3.033701 1.920001 4.256029 32 6 0 2.948773 0.729125 3.541480 33 6 0 1.900720 2.928021 4.056721 34 6 0 1.739989 0.632747 2.755427 35 1 0 3.672036 -0.058930 3.620495 36 6 0 1.635024 3.174123 2.632302 37 1 0 1.516853 3.569302 4.827819 38 6 0 0.904298 1.819283 2.611189 39 1 0 1.466851 -0.285806 2.269710 40 1 0 1.032200 4.050035 2.446904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124024 0.000000 3 H 1.124695 1.813428 0.000000 4 C 1.524958 2.161837 2.184305 0.000000 5 H 2.167936 3.081899 2.435573 1.122163 0.000000 6 H 2.158538 2.401177 2.559097 1.122527 1.808480 7 C 2.539910 2.887222 3.503658 1.524765 2.172192 8 H 2.551065 2.556859 3.658388 2.165425 3.032998 9 H 3.408026 3.571440 4.296456 2.178004 2.779445 10 C 3.427609 4.056792 4.281147 2.533970 2.556015 11 H 3.154701 3.960601 3.888751 2.672620 2.509140 12 H 4.046139 4.774046 4.725978 2.880088 2.546082 13 C 4.609255 5.040029 5.576212 3.886096 4.062900 14 H 5.418411 5.817434 6.364589 4.458805 4.581649 15 H 4.555954 4.746800 5.623905 4.036931 4.491752 16 C 5.385898 5.940770 6.258496 4.912269 4.898840 17 H 6.451414 6.947366 7.351803 5.902825 5.901864 18 H 5.461749 6.193948 6.186881 4.927310 4.658866 19 C 5.262431 5.723969 6.125594 5.224343 5.348481 20 H 4.278826 4.675431 5.164350 4.435780 4.695335 21 H 6.004529 6.301409 6.939130 5.995813 6.254801 22 C 5.954201 6.554811 6.629744 6.081895 6.009622 23 H 6.983736 7.596987 7.668767 6.979222 6.847843 24 H 5.578452 6.335156 6.116437 5.675217 5.422340 25 C 6.304491 6.780535 6.913996 6.768443 6.812791 26 H 6.420304 6.721010 7.138953 6.921873 7.139073 27 H 7.372294 7.877059 7.927717 7.827420 7.802052 28 C 5.633215 6.136863 6.054411 6.369296 6.391906 29 H 6.231185 6.596418 6.612730 7.133603 7.251597 30 H 6.009803 6.659168 6.275006 6.699150 6.539796 31 C 4.170880 4.658224 4.634102 4.993513 5.117306 32 C 3.850776 4.022468 4.531888 4.730437 5.153009 33 C 3.388694 4.170279 3.616455 4.143025 4.019275 34 C 2.535650 2.586140 3.328784 3.511005 4.113473 35 H 4.753546 4.752703 5.482673 5.606264 6.114698 36 C 2.604142 3.523079 3.077121 2.900608 2.732989 37 H 3.979688 4.831808 3.916715 4.755293 4.449983 38 C 1.486761 2.146841 2.165601 2.460462 2.829332 39 H 2.745356 2.337831 3.606549 3.695434 4.522296 40 H 2.793675 3.870658 3.001516 2.776878 2.203022 6 7 8 9 10 6 H 0.000000 7 C 2.179540 0.000000 8 H 2.769916 1.122410 0.000000 9 H 2.316033 1.121643 1.805146 0.000000 10 C 3.408525 1.521208 2.166696 2.166291 0.000000 11 H 3.734774 2.165308 2.602877 3.086883 1.119731 12 H 3.584791 2.173379 3.094397 2.446933 1.121791 13 C 4.686029 2.547164 2.690065 2.899711 1.517338 14 H 5.087724 3.073394 3.382460 3.027671 2.162501 15 H 4.764939 2.604335 2.285296 2.929272 2.181378 16 C 5.861692 3.802558 3.867698 4.348027 2.510074 17 H 6.788072 4.679871 4.718550 5.047811 3.427180 18 H 5.909700 4.061390 4.369367 4.653336 2.583468 19 C 6.250575 4.271669 3.999646 5.035807 3.281553 20 H 5.461443 3.614685 3.193162 4.503460 2.945497 21 H 6.956359 4.900779 4.452057 5.548363 4.067297 22 C 7.177989 5.397006 5.225889 6.263256 4.297884 23 H 8.059048 6.191145 6.080090 6.957764 4.960509 24 H 6.790394 5.208842 5.228859 6.125762 4.042259 25 C 7.858594 6.225187 5.848233 7.175798 5.382516 26 H 7.959630 6.246049 5.692067 7.139853 5.565634 27 H 8.928600 7.290899 6.950763 8.225670 6.358827 28 C 7.445092 6.162220 5.795584 7.222168 5.531830 29 H 8.164809 6.966377 6.474840 8.026340 6.481996 30 H 7.788922 6.638115 6.435759 7.712607 5.891588 31 C 6.039383 4.901853 4.514432 5.993239 4.511545 32 C 5.677362 4.462334 3.792104 5.483085 4.390224 33 C 5.193043 4.411599 4.340811 5.527015 4.026402 34 C 4.357451 3.424957 2.725658 4.430880 3.779763 35 H 6.500524 5.173273 4.363057 6.107905 5.116721 36 C 4.007172 3.061830 3.216691 4.152221 2.626087 37 H 5.749242 5.238732 5.284828 6.335272 4.825782 38 C 3.415916 2.842883 2.627674 3.930045 3.165708 39 H 4.328204 3.534546 2.618752 4.371573 4.219494 40 H 3.808857 3.233235 3.710881 4.213577 2.744012 11 12 13 14 15 11 H 0.000000 12 H 1.795778 0.000000 13 C 2.140128 2.169863 0.000000 14 H 3.014077 2.332442 1.121471 0.000000 15 H 2.746986 3.057989 1.121870 1.803399 0.000000 16 C 2.491960 3.021683 1.523631 2.173144 2.168726 17 H 3.574631 3.783263 2.167877 2.340040 2.675057 18 H 2.333787 2.771744 2.169062 2.677406 3.073992 19 C 2.896324 4.082603 2.528168 3.444869 2.603547 20 H 2.468453 3.927420 2.570324 3.652985 2.420116 21 H 3.872320 4.905425 3.016693 3.778387 2.768774 22 C 3.605719 4.937535 3.825598 4.690969 4.086948 23 H 4.391670 5.461584 4.282403 4.954190 4.627137 24 H 3.175907 4.531226 3.936178 4.801798 4.412262 25 C 4.606844 6.159972 4.992313 5.950623 4.996633 26 H 4.941411 6.460295 4.998471 5.947659 4.760865 27 H 5.574171 7.056467 5.906431 6.790786 5.969902 28 C 4.589355 6.323034 5.538343 6.598087 5.542511 29 H 5.575870 7.335038 6.450284 7.523458 6.314908 30 H 4.856014 6.532223 6.042644 7.061544 6.227473 31 C 3.583512 5.376885 4.769251 5.880904 4.712794 32 C 3.722000 5.418576 4.500493 5.610246 4.128780 33 C 2.970643 4.688429 4.733964 5.787197 4.931740 34 C 3.280849 4.804438 4.222016 5.279413 3.819495 35 H 4.565995 6.186862 4.956412 6.022675 4.412642 36 C 1.599373 3.258199 3.570522 4.555612 3.900022 37 H 3.738103 5.326781 5.638021 6.645096 5.935166 38 C 2.528657 3.988919 4.091813 5.091104 4.037560 39 H 3.971626 5.265656 4.570465 5.537677 3.953443 40 H 1.812582 3.005467 3.952300 4.776269 4.487877 16 17 18 19 20 16 C 0.000000 17 H 1.121466 0.000000 18 H 1.121907 1.801003 0.000000 19 C 1.520849 2.161030 2.182657 0.000000 20 H 2.175159 3.046871 2.765790 1.124685 0.000000 21 H 2.161422 2.320120 3.053325 1.121776 1.803187 22 C 2.543716 3.040759 2.606701 1.519965 2.159853 23 H 2.809591 2.907529 2.805236 2.164669 3.091531 24 H 2.761730 3.456392 2.388770 2.168234 2.538861 25 C 3.895483 4.381130 4.084726 2.527549 2.726271 26 H 4.058516 4.449594 4.527493 2.561173 2.662081 27 H 4.661474 4.974932 4.751938 3.414667 3.797234 28 C 4.695670 5.428819 4.736892 3.400567 3.123153 29 H 5.662233 6.341442 5.802862 4.265612 3.926524 30 H 5.110271 5.850723 4.904282 4.017220 3.861221 31 C 4.307460 5.235954 4.409146 3.165723 2.447383 32 C 4.349253 5.233067 4.761387 3.167599 2.194005 33 C 4.457206 5.515179 4.256904 3.770016 3.059488 34 C 4.542658 5.523889 4.936638 3.758080 2.635921 35 H 4.735975 5.458711 5.309740 3.401268 2.593787 36 C 3.618837 4.736827 3.409648 3.384380 2.668025 37 H 5.284577 6.321038 4.911038 4.664840 4.068888 38 C 4.500632 5.592799 4.597488 4.080115 3.063284 39 H 5.121304 6.022815 5.657268 4.404405 3.299913 40 H 4.074352 5.164234 3.617250 4.157514 3.598610 21 22 23 24 25 21 H 0.000000 22 C 2.165577 0.000000 23 H 2.491888 1.121594 0.000000 24 H 3.097638 1.122433 1.805546 0.000000 25 C 2.784699 1.522727 2.165469 2.175254 0.000000 26 H 2.400198 2.168323 2.733937 3.053729 1.122164 27 H 3.545168 2.173992 2.306164 2.748757 1.122502 28 C 3.897867 2.554151 3.430714 2.609748 1.523406 29 H 4.556988 3.504285 4.282341 3.705290 2.165900 30 H 4.664630 2.898483 3.626750 2.580831 2.172448 31 C 3.821761 2.921409 4.013499 2.813288 2.470143 32 C 3.547243 3.495129 4.571154 3.699697 3.062435 33 C 4.689251 3.559414 4.612775 2.971227 3.604238 34 C 4.244271 4.411551 5.498128 4.429512 4.338095 35 H 3.440604 3.758730 4.719997 4.231715 3.063720 36 C 4.387085 3.644993 4.638938 3.054992 4.194726 37 H 5.614383 4.203061 5.165039 3.443676 4.176134 38 C 4.853536 4.610536 5.685203 4.282449 4.841844 39 H 4.699338 5.252544 6.295984 5.386463 5.153428 40 H 5.219278 4.331435 5.210786 3.549150 5.034335 26 27 28 29 30 26 H 0.000000 27 H 1.805786 0.000000 28 C 2.159373 2.156907 0.000000 29 H 2.419300 2.515778 1.124740 0.000000 30 H 3.087258 2.431298 1.123987 1.811658 0.000000 31 C 2.798896 3.425778 1.480927 2.147002 2.148954 32 C 2.863734 4.115692 2.507402 2.822393 3.431802 33 C 4.156660 4.478473 2.623001 3.409844 2.685535 34 C 4.189291 5.431244 3.762224 4.166566 4.507010 35 H 2.499218 4.025065 2.784937 2.791711 3.862084 36 C 4.639957 5.166912 3.666717 4.571358 3.841569 37 H 4.878776 4.871060 3.023692 3.721269 2.697170 38 C 4.997315 5.902749 4.152768 4.781840 4.582049 39 H 4.817105 6.244820 4.679389 4.950779 5.503235 40 H 5.592900 5.920358 4.498671 5.439714 4.456696 31 32 33 34 35 31 C 0.000000 32 C 1.391395 0.000000 33 C 1.529534 2.489786 0.000000 34 C 2.362736 1.445104 2.643386 0.000000 35 H 2.174291 1.072559 3.499961 2.227007 0.000000 36 C 2.483064 2.920712 1.469738 2.546521 3.946970 37 H 2.312566 3.430986 1.073865 3.601105 4.389363 38 C 2.692582 2.496751 2.076469 1.458442 3.493816 39 H 3.356496 2.200813 3.702748 1.074367 2.595946 40 H 3.437438 3.987454 2.145869 3.503429 5.022911 36 37 38 39 40 36 C 0.000000 37 H 2.233926 0.000000 38 C 1.539480 2.889851 0.000000 39 H 3.482939 4.626908 2.205555 0.000000 40 H 1.079348 2.476843 2.240447 4.361174 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): 0.7665963 0.4817932 0.3455967 Leave Link 202 at Mon Nov 16 11:13:02 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 Mon Nov 16 11:13:02 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= 563.308081523 ECS= 6.353045737 EG= 0.736250531 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.397377790 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 657.8372292984 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 Mon Nov 16 11:13:02 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 Mon Nov 16 11:13:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:13:03 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 Mon Nov 16 11:13:03 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= 0.156637237273799 DIIS: error= 5.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.156637237273799 IErMin= 1 ErrMin= 5.27D-03 ErrMax= 5.27D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-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=8.24D-04 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.151573660883742 Delta-E= -0.005063576390 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.151573660883742 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.542D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.531D+00 0.153D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=6.01D-04 MaxDP=9.76D-03 DE=-5.06D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.150300624287297 Delta-E= -0.001273036596 Rises=F Damp=F DIIS: error= 5.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.150300624287297 IErMin= 3 ErrMin= 5.39D-04 ErrMax= 5.39D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: 0.207D+00-0.721D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.206D+00-0.717D+00 0.151D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=3.44D-03 DE=-1.27D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.150165326711885 Delta-E= -0.000135297575 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.150165326711885 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.831D-01 0.314D+00-0.906D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.829D-01 0.314D+00-0.904D+00 0.167D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=2.05D-03 DE=-1.35D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.150119447015527 Delta-E= -0.000045879696 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.150119447015527 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 2.59D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.365D-01 0.122D+00-0.186D+00-0.546D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.364D-01 0.122D+00-0.186D+00-0.545D+00 0.164D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=1.98D-03 DE=-4.59D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.150095497906932 Delta-E= -0.000023949109 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.150095497906932 IErMin= 6 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.737D-02 0.458D-01-0.686D-01-0.495D+00 0.152D+01 Coeff: 0.149D-02-0.737D-02 0.458D-01-0.686D-01-0.495D+00 0.152D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=8.46D-05 MaxDP=1.35D-03 DE=-2.39D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.150087239131381 Delta-E= -0.000008258776 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.150087239131381 IErMin= 7 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.135D-02 0.950D-02 0.403D-01-0.200D+00-0.240D+00 Coeff-Com: 0.139D+01 Coeff: 0.272D-03-0.135D-02 0.950D-02 0.403D-01-0.200D+00-0.240D+00 Coeff: 0.139D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.09D-05 MaxDP=8.37D-04 DE=-8.26D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.150084894524866 Delta-E= -0.000002344607 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.150084894524866 IErMin= 8 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.444D-02-0.742D-02 0.178D-01 0.953D-02-0.168D+00 Coeff-Com: -0.953D-01 0.124D+01 Coeff: -0.141D-02 0.444D-02-0.742D-02 0.178D-01 0.953D-02-0.168D+00 Coeff: -0.953D-01 0.124D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.60D-04 DE=-2.34D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.150084494252837 Delta-E= -0.000000400272 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.150084494252837 IErMin= 9 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-03 0.140D-02-0.414D-02 0.799D-02-0.112D-03 0.217D-01 Coeff-Com: -0.997D-01-0.155D+00 0.123D+01 Coeff: -0.340D-03 0.140D-02-0.414D-02 0.799D-02-0.112D-03 0.217D-01 Coeff: -0.997D-01-0.155D+00 0.123D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=9.83D-05 DE=-4.00D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.150084450039685 Delta-E= -0.000000044213 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.150084450039685 IErMin=10 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-04-0.209D-03 0.805D-04-0.182D-03 0.193D-02-0.424D-02 Coeff-Com: 0.221D-01-0.109D-01-0.326D+00 0.132D+01 Coeff: 0.719D-04-0.209D-03 0.805D-04-0.182D-03 0.193D-02-0.424D-02 Coeff: 0.221D-01-0.109D-01-0.326D+00 0.132D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.35D-05 DE=-4.42D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.150084444097274 Delta-E= -0.000000005942 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.150084444097274 IErMin=11 ErrMin= 9.46D-07 ErrMax= 9.46D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.667D-04-0.644D-05 0.660D-05-0.411D-03 0.186D-02 Coeff-Com: -0.911D-02 0.451D-02 0.104D+00-0.723D+00 0.162D+01 Coeff: -0.250D-04 0.667D-04-0.644D-05 0.660D-05-0.411D-03 0.186D-02 Coeff: -0.911D-02 0.451D-02 0.104D+00-0.723D+00 0.162D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=1.55D-05 DE=-5.94D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.150084442620823 Delta-E= -0.000000001476 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.150084442620823 IErMin=12 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.634D-04 0.115D-03 0.654D-04-0.498D-03 0.270D-03 Coeff-Com: 0.129D-02-0.258D-02-0.177D-01 0.161D+00-0.695D+00 0.155D+01 Coeff: 0.194D-04-0.634D-04 0.115D-03 0.654D-04-0.498D-03 0.270D-03 Coeff: 0.129D-02-0.258D-02-0.177D-01 0.161D+00-0.695D+00 0.155D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=7.29D-06 DE=-1.48D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.150084442387652 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.150084442387652 IErMin=13 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-05-0.307D-04 0.838D-04-0.129D-03-0.278D-04 0.178D-03 Coeff-Com: -0.116D-03 0.892D-04 0.745D-03-0.506D-02 0.612D-01-0.415D+00 Coeff-Com: 0.136D+01 Coeff: 0.842D-05-0.307D-04 0.838D-04-0.129D-03-0.278D-04 0.178D-03 Coeff: -0.116D-03 0.892D-04 0.745D-03-0.506D-02 0.612D-01-0.415D+00 Coeff: 0.136D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.16D-06 DE=-2.33D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.150084442365142 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.150084442365142 IErMin=14 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-06 0.538D-06-0.470D-05 0.259D-04-0.288D-04-0.638D-04 Coeff-Com: 0.624D-04 0.136D-03-0.587D-03 0.412D-02-0.118D-01 0.527D-01 Coeff-Com: -0.390D+00 0.135D+01 Coeff: -0.244D-06 0.538D-06-0.470D-05 0.259D-04-0.288D-04-0.638D-04 Coeff: 0.624D-04 0.136D-03-0.587D-03 0.412D-02-0.118D-01 0.527D-01 Coeff: -0.390D+00 0.135D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=5.88D-07 DE=-2.25D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.150084442361958 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.150084442361958 IErMin=15 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 2.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-06-0.104D-05 0.400D-05-0.787D-05 0.350D-05 0.168D-04 Coeff-Com: -0.131D-04-0.642D-04 0.258D-03-0.118D-02 0.537D-02-0.174D-01 Coeff-Com: 0.902D-01-0.531D+00 0.145D+01 Coeff: 0.297D-06-0.104D-05 0.400D-05-0.787D-05 0.350D-05 0.168D-04 Coeff: -0.131D-04-0.642D-04 0.258D-03-0.118D-02 0.537D-02-0.174D-01 Coeff: 0.902D-01-0.531D+00 0.145D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.72D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.150084442363095 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.46D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.150084442361958 IErMin=16 ErrMin= 3.46D-09 ErrMax= 3.46D-09 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 2.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.00D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.481D-07-0.903D-06 0.135D-05-0.308D-06-0.303D-05 0.143D-05 Coeff-Com: 0.135D-04-0.781D-04 0.315D-03-0.114D-02 0.400D-02-0.207D-01 Coeff-Com: 0.126D+00-0.513D+00 0.140D+01 Coeff: 0.481D-07-0.903D-06 0.135D-05-0.308D-06-0.303D-05 0.143D-05 Coeff: 0.135D-04-0.781D-04 0.315D-03-0.114D-02 0.400D-02-0.207D-01 Coeff: 0.126D+00-0.513D+00 0.140D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=3.53D-08 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=2.38D-09 MaxDP=3.53D-08 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.150084442363 A.U. after 17 cycles Convg = 0.2381D-08 -V/T = 1.0010 KE=-1.435848935661D+02 PE=-1.113077346077D+03 EE= 5.989750947866D+02 Leave Link 502 at Mon Nov 16 11:13:03 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 Mon Nov 16 11:13:03 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 Mon Nov 16 11:13:04 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 199.8562980798 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 Mon Nov 16 11:13:04 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 2.205D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:13:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:13:04 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= -230.888923361743 Leave Link 401 at Mon Nov 16 11:13:05 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 Mon Nov 16 11:13:07 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 -0.000525 CU -0.000821 UV -0.000588 TOTAL -230.536482 ITN= 1 MaxIt= 64 E= -230.5345475050 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5369997717 DE=-2.45D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5374320858 DE=-4.32D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5375170371 DE=-8.50D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5375525301 DE=-3.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5375601808 DE=-7.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5375632351 DE=-3.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5375664369 DE=-3.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5375699266 DE=-3.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5375705092 DE=-5.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5375703221 DE= 1.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5375703198 DE= 2.33D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5904326277 ( 1) 0.8169857 ( 14)-0.2271415 ( 9)-0.2052078 ( 22) 0.1747395 ( 4)-0.1727930 ( 11)-0.1719092 ( 13)-0.1391769 ( 5) 0.1351318 ( 2) 0.1293334 ( 47) 0.1250612 ( 6)-0.0860051 ( 101)-0.0777760 ( 52) 0.0644726 ( 17)-0.0594636 ( 67) 0.0579775 ( 28) 0.0530267 ( 73)-0.0526907 ( 58)-0.0525859 ( 37)-0.0479750 ( 69)-0.0464373 ( 31)-0.0439231 ( 125) 0.0424571 ( 41) 0.0400255 ( 64) 0.0392673 ( 36) 0.0387164 ( 21)-0.0353532 ( 20)-0.0343346 ( 80) 0.0342568 ( 29)-0.0336480 ( 19) 0.0319820 ( 38) 0.0316845 ( 48)-0.0308133 ( 30) 0.0301748 ( 32) 0.0296830 ( 45)-0.0294837 ( 88) 0.0282837 ( 158) 0.0281062 ( 33)-0.0273052 ( 59)-0.0263706 ( 162) 0.0251729 ( 108)-0.0250199 ( 7) 0.0244655 ( 3)-0.0244324 ( 24) 0.0232101 ( 57) 0.0225210 ( 23) 0.0221509 ( 34) 0.0216617 ( 137) 0.0215382 ( 66) 0.0209420 ( 8) 0.0208804 ( ( 2) EIGENVALUE -230.5375702495 ( 9) 0.8020971 ( 20) 0.2466942 ( 13)-0.1950897 ( 1) 0.1734326 ( 22)-0.1659264 ( 5) 0.1499125 ( 64)-0.1454370 ( 7)-0.1282325 ( 23)-0.1263409 ( 2)-0.1040939 ( 6) 0.0877020 ( 38)-0.0862417 ( 14)-0.0828015 ( 152)-0.0827164 ( 78) 0.0803425 ( 11)-0.0753531 ( 17)-0.0686113 ( 21) 0.0676646 ( 68) 0.0655392 ( 131)-0.0655083 ( 53)-0.0640823 ( 52) 0.0603095 ( 4)-0.0585519 ( 106)-0.0543252 ( 109) 0.0442148 ( 32) 0.0432539 ( 96) 0.0397252 ( 30) 0.0394719 ( 45) 0.0380069 ( 26) 0.0378700 ( 47) 0.0359271 ( 166)-0.0347327 ( 19)-0.0336669 ( 31) 0.0331004 ( 41) 0.0325007 ( 88) 0.0322041 ( 59)-0.0309229 ( 105) 0.0301693 ( 81) 0.0297940 ( 128) 0.0282044 ( 37)-0.0273578 ( 154) 0.0272804 ( 123) 0.0265047 ( 33) 0.0262047 ( 160) 0.0257033 ( 43)-0.0251788 ( 48) 0.0251652 ( 57) 0.0244291 ( 75)-0.0242132 ( 46) 0.0229511 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190252D+01 2 -0.238196D-02 0.101765D+01 3 0.886487D-02 0.165855D+00 0.174810D+01 4 -0.681444D-01 -0.349373D+00 -0.387364D+00 0.252553D+00 5 0.278970D-01 -0.443986D+00 -0.185798D+00 -0.888732D-01 0.976574D+00 6 0.170254D-02 0.751818D-01 -0.462002D-01 0.805088D-02 0.156774D-01 6 6 0.102606D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192623D+01 2 0.237504D-02 0.173317D+01 3 -0.886409D-02 -0.165841D+00 0.174698D+01 4 0.681561D-01 0.349364D+00 0.387343D+00 0.209479D+00 5 -0.279064D-01 0.444045D+00 0.185819D+00 0.888725D-01 0.304459D+00 6 -0.170220D-02 -0.751797D-01 0.461982D-01 -0.804299D-02 -0.156772D-01 6 6 0.796795D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191437D+01 2 -0.345884D-05 0.137541D+01 3 0.387814D-06 0.687363D-05 0.174754D+01 4 0.587228D-05 -0.427816D-05 -0.105063D-04 0.231016D+00 5 -0.471045D-05 0.292966D-04 0.105735D-04 -0.382651D-06 0.640516D+00 6 0.169119D-06 0.104796D-05 -0.996073D-06 0.394641D-05 0.101801D-06 6 6 0.911427D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:18:07 2009, MaxMem= 104857600 cpu: 300.1 (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 Mon Nov 16 11:18:08 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 Mon Nov 16 11:18:08 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= -0.0528624 Derivative Coupling -0.0027126413 0.0045656225 0.0091012006 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0033311535 0.0043384666 -0.0073192402 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0136457736 -0.0303354068 -0.0098239433 0.0125399112 0.0105838980 0.0210292093 -0.0569932409 -0.0022269796 -0.0315813509 -0.0171354680 0.0083406623 -0.0124077725 0.0004663711 0.0006250966 -0.0000217665 0.0458821915 0.0375875334 -0.0065044786 -0.0067552016 -0.0070262708 0.0024612895 0.0081243932 -0.0256825821 0.0312484097 0.0001086808 -0.0007747001 0.0007354569 -0.0005019230 0.0000046600 0.0030829858 Unscaled Gradient Difference 0.0092711770 0.0029948563 -0.0144903483 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016803564 0.0041516988 -0.0012983567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020196128 -0.0603475371 -0.0193120933 0.0378472891 0.0441612486 0.0418290505 0.0035900076 0.0599732927 -0.0595896904 -0.0900700654 0.0615077108 -0.0361193685 0.0020928499 0.0013822535 -0.0004890403 0.0046642834 0.0208446498 0.1042456548 0.0102765879 0.0082970765 0.0048626371 0.0296465602 -0.1407375276 -0.0366080376 -0.0075407812 -0.0046479035 0.0120089488 -0.0001171651 0.0024201812 0.0049606437 Gradient of iOther State -0.0016118944 -0.0002134946 0.0043145269 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0051790008 -0.0020802586 -0.0100199830 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0285082161 0.0139046123 0.0087892377 0.0187705114 -0.0390162947 -0.0053975097 -0.0698546741 -0.0266201470 0.0407959332 0.0332688168 -0.0326312572 0.0044367813 -0.0016624617 -0.0009700819 0.0030121680 0.0652733337 0.0385489142 -0.1061365403 -0.0165703796 -0.0092282620 -0.0058487501 -0.0681650014 0.0570812917 0.0681806043 0.0078686686 0.0027124923 -0.0090215120 -0.0010041361 -0.0014875145 0.0068950437 Gradient of iVec State. 0.0076592826 0.0027813617 -0.0101758215 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034986445 0.0020714402 -0.0113183398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0305278289 -0.0464429248 -0.0105228555 0.0566178006 0.0051449540 0.0364315409 -0.0662646665 0.0333531457 -0.0187937572 -0.0568012486 0.0288764536 -0.0316825872 0.0004303882 0.0004121716 0.0025231277 0.0699376171 0.0593935640 -0.0018908855 -0.0062937917 -0.0009311855 -0.0009861130 -0.0385184412 -0.0836562359 0.0315725667 0.0003278875 -0.0019354113 0.0029874368 -0.0011213012 0.0009326667 0.0118556875 The angle between DerCp and UGrDif has cos= 0.385 and it is: 1.176 rad or : 67.38 degrees. The length**2 of DerCp is:0.0123 and GrDif is:0.0636 But the length of DerCp is:0.1107 and GrDif is:0.2523 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1107) and UGrDif(L=0.2523) is 67.38 degs Angle of Force (L=0.1926) and UGrDif(L=0.2523) is 53.37 degs Angle of Force (L=0.1926) and DerCp (L=0.1107) is 33.74 degs Projected Gradient of iVec State. 0.0086950576 -0.0035754973 -0.0177724616 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001805887 -0.0042930615 -0.0019964011 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0132477543 0.0058274422 0.0063472703 0.0318103630 -0.0188235271 0.0001978132 0.0029248017 0.0212149443 0.0348206606 -0.0133890251 0.0033634610 -0.0074662453 -0.0006622078 -0.0006993309 0.0026712000 0.0123630085 0.0080046418 -0.0197512719 -0.0005366021 0.0056503392 -0.0052187520 -0.0558622602 -0.0171661158 0.0022296475 0.0020647627 0.0001700999 -0.0008957475 -0.0004750639 0.0003266041 0.0068342879 Projected Ivec Gradient: RMS= 0.00822 MAX= 0.05586 Leave Link 1003 at Mon Nov 16 11:19:30 2009, MaxMem= 104857600 cpu: 81.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.083656236 RMS 0.017582925 Leave Link 716 at Mon Nov 16 11:19:30 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 11:19:31 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= 85.259368789 ECS= 2.073836736 EG= 0.228841027 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.562046553 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 118.8464683874 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 Mon Nov 16 11:19:35 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 Mon Nov 16 11:19:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:19:36 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 Mon Nov 16 11:19:36 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= 0.220666717849255 DIIS: error= 4.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.220666717849255 IErMin= 1 ErrMin= 4.50D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 7.13D-04 BMatP= 7.13D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-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=1.87D-03 MaxDP=1.24D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.217793389343001 Delta-E= -0.002873328506 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.217793389343001 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.13D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: -0.579D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.157D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=1.06D-02 DE=-2.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.216917394441836 Delta-E= -0.000875994901 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.216917394441836 IErMin= 3 ErrMin= 5.40D-04 ErrMax= 5.40D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: 0.262D+00-0.880D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D+00-0.876D+00 0.162D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.18D-04 MaxDP=3.91D-03 DE=-8.76D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.216782967944567 Delta-E= -0.000134426497 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.216782967944567 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.194D+00 0.674D+00-0.151D+01 0.203D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D+00 0.672D+00-0.150D+01 0.203D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.33D-04 MaxDP=2.81D-03 DE=-1.34D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.216732058991710 Delta-E= -0.000050908953 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.216732058991710 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 2.32D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.391D-01-0.152D+00 0.493D+00-0.144D+01 0.206D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01-0.152D+00 0.492D+00-0.144D+01 0.206D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=2.67D-03 DE=-5.09D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.216711090705942 Delta-E= -0.000020968286 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.216711090705942 IErMin= 6 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 7.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-02 0.298D-01-0.149D+00 0.702D+00-0.153D+01 0.195D+01 Coeff: -0.695D-02 0.298D-01-0.149D+00 0.702D+00-0.153D+01 0.195D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=1.27D-03 DE=-2.10D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.216707690433765 Delta-E= -0.000003400272 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.216707690433765 IErMin= 7 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.749D-02 0.446D-01-0.199D+00 0.432D+00-0.760D+00 Coeff-Com: 0.149D+01 Coeff: 0.145D-02-0.749D-02 0.446D-01-0.199D+00 0.432D+00-0.760D+00 Coeff: 0.149D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=2.91D-04 DE=-3.40D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.216707472599040 Delta-E= -0.000000217835 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.216707472599040 IErMin= 8 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.533D-02-0.234D-01 0.818D-01-0.160D+00 0.269D+00 Coeff-Com: -0.723D+00 0.155D+01 Coeff: -0.125D-02 0.533D-02-0.234D-01 0.818D-01-0.160D+00 0.269D+00 Coeff: -0.723D+00 0.155D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.23D-05 DE=-2.18D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.216707450577331 Delta-E= -0.000000022022 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.216707450577331 IErMin= 9 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-03-0.241D-02 0.932D-02-0.290D-01 0.577D-01-0.106D+00 Coeff-Com: 0.329D+00-0.103D+01 0.177D+01 Coeff: 0.625D-03-0.241D-02 0.932D-02-0.290D-01 0.577D-01-0.106D+00 Coeff: 0.329D+00-0.103D+01 0.177D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=2.58D-05 DE=-2.20D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.216707447307016 Delta-E= -0.000000003270 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.216707447307016 IErMin=10 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.763D-03-0.279D-02 0.785D-02-0.158D-01 0.297D-01 Coeff-Com: -0.101D+00 0.366D+00-0.866D+00 0.158D+01 Coeff: -0.207D-03 0.763D-03-0.279D-02 0.785D-02-0.158D-01 0.297D-01 Coeff: -0.101D+00 0.366D+00-0.866D+00 0.158D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=8.19D-06 DE=-3.27D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.216707447068757 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.216707447068757 IErMin=11 ErrMin= 9.68D-08 ErrMax= 9.68D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.493D-04 0.909D-04 0.336D-03-0.392D-03-0.375D-03 Coeff-Com: 0.101D-01-0.598D-01 0.183D+00-0.577D+00 0.144D+01 Coeff: 0.179D-04-0.493D-04 0.909D-04 0.336D-03-0.392D-03-0.375D-03 Coeff: 0.101D-01-0.598D-01 0.183D+00-0.577D+00 0.144D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=1.92D-06 DE=-2.38D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.216707447055541 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.216707447055541 IErMin=12 ErrMin= 2.78D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 7.40D-14 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.439D-04 0.168D-03-0.679D-03 0.115D-02-0.170D-02 Coeff-Com: 0.197D-02 0.329D-02-0.236D-01 0.144D+00-0.598D+00 0.147D+01 Coeff: 0.104D-04-0.439D-04 0.168D-03-0.679D-03 0.115D-02-0.170D-02 Coeff: 0.197D-02 0.329D-02-0.236D-01 0.144D+00-0.598D+00 0.147D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=2.49D-07 DE=-1.32D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.216707447055029 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.70D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.216707447055029 IErMin=13 ErrMin= 7.70D-09 ErrMax= 7.70D-09 EMaxC= 1.00D-01 BMatC= 5.03D-15 BMatP= 7.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.451D-04-0.140D-03 0.419D-03-0.692D-03 0.108D-02 Coeff-Com: -0.213D-02 0.348D-02-0.229D-02-0.306D-01 0.194D+00-0.696D+00 Coeff-Com: 0.153D+01 Coeff: -0.120D-04 0.451D-04-0.140D-03 0.419D-03-0.692D-03 0.108D-02 Coeff: -0.213D-02 0.348D-02-0.229D-02-0.306D-01 0.194D+00-0.696D+00 Coeff: 0.153D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=7.68D-08 DE=-5.12D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.216707447054986 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.216707447054986 IErMin=14 ErrMin= 2.08D-09 ErrMax= 2.08D-09 EMaxC= 1.00D-01 BMatC= 3.62D-16 BMatP= 5.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-05-0.221D-04 0.679D-04-0.193D-03 0.324D-03-0.519D-03 Coeff-Com: 0.117D-02-0.265D-02 0.392D-02 0.443D-02-0.580D-01 0.258D+00 Coeff-Com: -0.775D+00 0.157D+01 Coeff: 0.599D-05-0.221D-04 0.679D-04-0.193D-03 0.324D-03-0.519D-03 Coeff: 0.117D-02-0.265D-02 0.392D-02 0.443D-02-0.580D-01 0.258D+00 Coeff: -0.775D+00 0.157D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=2.29D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.93D-09 MaxDP=2.29D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.216707447055 A.U. after 15 cycles Convg = 0.3926D-08 -V/T = 1.0044 KE=-4.931151993467D+01 PE=-1.677452713609D+02 EE= 9.842703035520D+01 Leave Link 502 at Mon Nov 16 11:19:36 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 Mon Nov 16 11:19:36 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.216707447055 ONIOM: gridpoint 2 method: high system: model energy: -230.537570249515 ONIOM: gridpoint 3 method: low system: real energy: 0.150084442363 ONIOM: extrapolated energy = -230.604193254207 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=0.1107) and UGrDif(L=0.2522) is 68.34 degs Angle of Force (L=0.1912) and UGrDif(L=0.2522) is 53.60 degs Angle of Force (L=0.1912) and DerCp (L=0.1107) is 33.44 degs Conical Intersection: SCoef= 0.41922210 EDif= -0.05286238 (' Scaled Projected Gradient of iVec State. ') 0.0090939842 -0.0016904818 -0.0172470232 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006416281 -0.0018607031 -0.0018278683 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0138215754 -0.0199768047 -0.0023803547 0.0475594416 -0.0004402583 0.0175917189 0.0045166284 0.0462083336 0.0100440246 -0.0508905265 0.0289784209 -0.0224955573 0.0002090547 -0.0001244265 0.0024674635 0.0142292802 0.0166269035 0.0236967029 0.0037568131 0.0091193890 -0.0031967343 -0.0400540748 -0.0764101266 -0.0196553655 -0.0010775090 -0.0017652820 0.0041068969 -0.0005230392 0.0013350361 0.0088960964 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:19:36 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 -0.009093984 0.001690482 0.017247023 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 0.000641628 0.001860703 0.001827868 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.013821575 0.019976805 0.002380355 32 6 -0.047559442 0.000440258 -0.017591719 33 6 -0.004516628 -0.046208334 -0.010044025 34 6 0.050890526 -0.028978421 0.022495557 35 1 -0.000209055 0.000124427 -0.002467464 36 6 -0.014229280 -0.016626904 -0.023696703 37 1 -0.003756813 -0.009119389 0.003196734 38 6 0.040054075 0.076410127 0.019655365 39 1 0.001077509 0.001765282 -0.004106897 40 1 0.000523039 -0.001335036 -0.008896096 ------------------------------------------------------------------- Cartesian Forces: Max 0.076410127 RMS 0.012528408 Leave Link 716 at Mon Nov 16 11:19:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058349670 RMS 0.007613372 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 --- 0.00518 0.00532 0.00549 0.00660 0.00755 Eigenvalues --- 0.00861 0.01103 0.01305 0.01628 0.01727 Eigenvalues --- 0.01931 0.02021 0.02118 0.02149 0.02342 Eigenvalues --- 0.02854 0.03499 0.03565 0.03644 0.03693 Eigenvalues --- 0.03851 0.04076 0.04295 0.04705 0.04767 Eigenvalues --- 0.04823 0.04861 0.04911 0.04964 0.04974 Eigenvalues --- 0.05075 0.05356 0.05687 0.06139 0.06488 Eigenvalues --- 0.06905 0.06979 0.07197 0.08181 0.08238 Eigenvalues --- 0.08350 0.08351 0.08390 0.08391 0.08563 Eigenvalues --- 0.08587 0.08630 0.09046 0.09216 0.09431 Eigenvalues --- 0.11139 0.12162 0.12211 0.12293 0.12328 Eigenvalues --- 0.12401 0.12512 0.13195 0.13498 0.14443 Eigenvalues --- 0.14776 0.15952 0.16012 0.16229 0.18051 Eigenvalues --- 0.18581 0.20216 0.21107 0.21915 0.21932 Eigenvalues --- 0.21945 0.23329 0.24040 0.27317 0.29710 Eigenvalues --- 0.29880 0.30082 0.30406 0.30504 0.30605 Eigenvalues --- 0.30641 0.30761 0.30840 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.32308 0.34801 0.35276 Eigenvalues --- 0.36481 0.36489 0.36518 0.36558 0.40387 Eigenvalues --- 0.42563 0.44664 0.67005 3.487111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 78.04 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03428533 RMS(Int)= 0.00084884 Iteration 2 RMS(Cart)= 0.00138151 RMS(Int)= 0.00029334 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00029334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12410 -0.00003 0.00000 -0.00002 -0.00002 2.12408 R2 2.12537 0.00003 0.00000 0.00003 0.00003 2.12540 R3 2.88175 0.00205 0.00000 -0.00120 -0.00134 2.88041 R4 2.80957 -0.00094 0.00000 0.00252 0.00268 2.81225 R5 2.12058 0.00001 0.00000 0.00000 0.00000 2.12058 R6 2.12127 -0.00001 0.00000 0.00000 0.00000 2.12127 R7 2.88139 0.00225 0.00000 0.00152 0.00143 2.88282 R8 2.12105 0.00001 0.00000 0.00003 0.00003 2.12107 R9 2.11960 -0.00001 0.00000 -0.00001 -0.00001 2.11959 R10 2.87467 0.00058 0.00000 0.00127 0.00098 2.87565 R11 2.11598 -0.00444 0.00000 -0.00066 -0.00038 2.11561 R12 2.11988 -0.00001 0.00000 -0.00002 -0.00002 2.11985 R13 2.86735 -0.00074 0.00000 0.00105 0.00113 2.86848 R14 3.02238 -0.00514 0.00000 -0.00310 -0.00278 3.01960 R15 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11927 R16 2.12003 0.00004 0.00000 0.00005 0.00005 2.12008 R17 2.87925 0.00104 0.00000 0.00203 0.00173 2.88097 R18 2.11926 0.00001 0.00000 0.00001 0.00001 2.11927 R19 2.12010 -0.00004 0.00000 -0.00004 -0.00004 2.12005 R20 2.87399 0.00227 0.00000 0.00182 0.00169 2.87568 R21 2.12535 0.00001 0.00000 0.00001 0.00001 2.12535 R22 2.11985 0.00002 0.00000 0.00001 0.00001 2.11986 R23 2.87232 0.00177 0.00000 0.00186 0.00150 2.87382 R24 2.11951 0.00002 0.00000 0.00002 0.00002 2.11952 R25 2.12109 -0.00002 0.00000 -0.00001 -0.00001 2.12108 R26 2.87754 0.00238 0.00000 0.00176 0.00163 2.87917 R27 2.12058 0.00000 0.00000 -0.00001 -0.00001 2.12058 R28 2.12122 0.00000 0.00000 0.00001 0.00001 2.12123 R29 2.87882 0.00188 0.00000 0.00001 -0.00010 2.87872 R30 2.12545 -0.00003 0.00000 -0.00003 -0.00003 2.12542 R31 2.12403 0.00002 0.00000 0.00003 0.00003 2.12406 R32 2.79855 0.00088 0.00000 0.00235 0.00262 2.80116 R33 2.62935 -0.00598 0.00000 -0.00413 -0.00432 2.62503 R34 2.89040 -0.02483 0.00000 0.01335 0.01323 2.90363 R35 2.73085 -0.05514 0.00000 -0.00555 -0.00562 2.72523 R36 2.02684 -0.00043 0.00000 -0.00010 -0.00010 2.02674 R37 2.77740 0.00027 0.00000 -0.02509 -0.02465 2.75275 R38 2.02931 -0.00179 0.00000 0.00010 0.00010 2.02941 R39 2.75606 0.02573 0.00000 0.00555 0.00564 2.76170 R40 2.03026 0.00004 0.00000 -0.00046 -0.00046 2.02980 R41 2.90920 -0.05835 0.00000 0.00023 0.00057 2.90977 R42 2.03967 0.00016 0.00000 -0.00074 -0.00074 2.03894 A1 1.87617 -0.00036 0.00000 0.00306 0.00304 1.87921 A2 1.89271 -0.00044 0.00000 -0.00208 -0.00223 1.89048 A3 1.91728 0.00050 0.00000 -0.00003 0.00017 1.91746 A4 1.92220 0.00198 0.00000 0.00980 0.00993 1.93214 A5 1.94243 0.00104 0.00000 0.00742 0.00719 1.94962 A6 1.91214 -0.00269 0.00000 -0.01793 -0.01799 1.89414 A7 1.90270 0.00109 0.00000 -0.00056 -0.00079 1.90191 A8 1.88980 0.00061 0.00000 0.00542 0.00568 1.89548 A9 1.96841 -0.00286 0.00000 -0.01125 -0.01133 1.95708 A10 1.87361 -0.00043 0.00000 0.00211 0.00209 1.87570 A11 1.90864 0.00055 0.00000 0.00001 0.00028 1.90892 A12 1.91819 0.00115 0.00000 0.00489 0.00465 1.92284 A13 1.89932 -0.00073 0.00000 -0.00429 -0.00432 1.89500 A14 1.91701 0.00161 0.00000 0.00303 0.00274 1.91975 A15 1.96507 -0.00158 0.00000 0.00190 0.00241 1.96748 A16 1.86937 -0.00024 0.00000 0.00000 0.00009 1.86946 A17 1.90518 0.00073 0.00000 -0.00405 -0.00442 1.90076 A18 1.90540 0.00026 0.00000 0.00324 0.00329 1.90869 A19 1.90601 -0.00066 0.00000 -0.00034 -0.00039 1.90562 A20 1.91481 -0.00122 0.00000 0.00116 0.00152 1.91633 A21 1.98825 0.00576 0.00000 -0.00013 -0.00083 1.98743 A22 1.85840 0.00052 0.00000 -0.00049 -0.00057 1.85783 A23 1.87692 -0.00418 0.00000 -0.00239 -0.00200 1.87492 A24 1.91463 -0.00059 0.00000 0.00209 0.00218 1.91681 A25 1.90502 0.00178 0.00000 -0.00183 -0.00188 1.90314 A26 1.93023 0.00294 0.00000 0.00055 0.00053 1.93076 A27 1.94189 -0.00805 0.00000 0.00302 0.00315 1.94503 A28 1.86761 -0.00126 0.00000 -0.00084 -0.00082 1.86679 A29 1.91196 0.00364 0.00000 -0.00076 -0.00068 1.91128 A30 1.90561 0.00127 0.00000 -0.00032 -0.00047 1.90513 A31 1.90487 0.00182 0.00000 -0.00229 -0.00205 1.90282 A32 1.90602 -0.00070 0.00000 0.00023 0.00036 1.90638 A33 1.95969 -0.00192 0.00000 0.00470 0.00408 1.96377 A34 1.86399 -0.00028 0.00000 -0.00107 -0.00116 1.86282 A35 1.89894 -0.00001 0.00000 -0.00270 -0.00253 1.89641 A36 1.92773 0.00119 0.00000 0.00077 0.00097 1.92870 A37 1.91470 -0.00032 0.00000 0.00103 0.00102 1.91572 A38 1.89916 -0.00178 0.00000 -0.00155 -0.00146 1.89770 A39 1.98182 0.00352 0.00000 0.00106 0.00092 1.98274 A40 1.86355 0.00053 0.00000 -0.00016 -0.00018 1.86337 A41 1.89519 -0.00235 0.00000 0.00068 0.00067 1.89586 A42 1.90577 0.00026 0.00000 -0.00114 -0.00104 1.90472 A43 1.90473 0.00108 0.00000 0.00047 0.00050 1.90523 A44 1.90868 -0.00090 0.00000 -0.00195 -0.00206 1.90662 A45 1.96071 -0.00037 0.00000 0.00288 0.00303 1.96374 A46 1.87001 -0.00005 0.00000 -0.00040 -0.00037 1.86963 A47 1.90257 -0.00060 0.00000 -0.00081 -0.00080 1.90177 A48 1.91490 0.00087 0.00000 -0.00035 -0.00044 1.91446 A49 1.90583 -0.00103 0.00000 -0.00191 -0.00159 1.90424 A50 1.91312 -0.00108 0.00000 0.00283 0.00282 1.91595 A51 1.98901 0.00355 0.00000 -0.00229 -0.00286 1.98616 A52 1.86959 0.00053 0.00000 0.00054 0.00046 1.87006 A53 1.89306 -0.00204 0.00000 -0.00233 -0.00224 1.89082 A54 1.88945 -0.00007 0.00000 0.00330 0.00355 1.89300 A55 1.89921 0.00058 0.00000 0.00243 0.00258 1.90180 A56 1.90874 0.00272 0.00000 0.00204 0.00172 1.91046 A57 1.93037 -0.00594 0.00000 -0.01110 -0.01083 1.91954 A58 1.87350 -0.00078 0.00000 0.00252 0.00254 1.87604 A59 1.92372 0.00184 0.00000 0.00362 0.00335 1.92707 A60 1.92719 0.00176 0.00000 0.00096 0.00105 1.92824 A61 2.12191 0.00330 0.00000 0.00583 0.00582 2.12772 A62 2.11553 0.00244 0.00000 -0.00414 -0.00418 2.11135 A63 2.03972 -0.00548 0.00000 -0.00269 -0.00267 2.03705 A64 1.96869 -0.00944 0.00000 -0.00149 -0.00146 1.96723 A65 2.15300 0.00582 0.00000 0.00226 0.00216 2.15515 A66 2.15931 0.00304 0.00000 0.00051 0.00040 2.15971 A67 1.95040 0.01142 0.00000 0.01894 0.01889 1.96929 A68 2.17096 -0.01002 0.00000 -0.01461 -0.01586 2.15510 A69 2.13093 -0.00357 0.00000 0.01197 0.01106 2.14200 A70 2.07012 -0.00766 0.00000 -0.00682 -0.00659 2.06354 A71 2.11249 0.00556 0.00000 0.00572 0.00542 2.11791 A72 2.10039 0.00216 0.00000 0.00161 0.00130 2.10170 A73 1.52251 -0.03979 0.00000 -0.01352 -0.01354 1.50897 A74 1.98594 0.01121 0.00000 0.02089 0.02040 2.00634 A75 2.03391 0.00282 0.00000 -0.00338 -0.00365 2.03026 A76 2.07418 -0.00642 0.00000 -0.01080 -0.01226 2.06193 A77 2.07240 -0.01196 0.00000 0.02541 0.02381 2.09621 A78 2.02935 0.01783 0.00000 0.02380 0.02331 2.05266 D1 2.88786 0.00061 0.00000 -0.00608 -0.00605 2.88181 D2 0.85475 0.00021 0.00000 -0.01127 -0.01124 0.84351 D3 -1.27181 0.00018 0.00000 -0.01393 -0.01369 -1.28550 D4 0.83926 0.00018 0.00000 -0.01410 -0.01406 0.82519 D5 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-2.58810 D42 1.57287 0.00039 0.00000 -0.00093 -0.00071 1.57216 D43 -2.66485 0.00026 0.00000 0.01380 0.01373 -2.65112 D44 -0.63303 0.00056 0.00000 0.01136 0.01139 -0.62164 D45 1.51130 0.00027 0.00000 0.01571 0.01568 1.52699 D46 -0.55692 -0.00028 0.00000 0.01296 0.01295 -0.54397 D47 1.47490 0.00001 0.00000 0.01052 0.01061 1.48552 D48 -2.66395 -0.00027 0.00000 0.01487 0.01491 -2.64905 D49 1.48303 0.00100 0.00000 0.01133 0.01131 1.49434 D50 -2.76833 0.00129 0.00000 0.00890 0.00897 -2.75936 D51 -0.62400 0.00100 0.00000 0.01325 0.01326 -0.61074 D52 -0.48482 0.00174 0.00000 -0.00491 -0.00488 -0.48970 D53 1.54810 0.00118 0.00000 -0.00541 -0.00535 1.54275 D54 -2.60882 0.00259 0.00000 -0.00728 -0.00713 -2.61595 D55 -2.59527 0.00069 0.00000 -0.00322 -0.00319 -2.59846 D56 -0.56234 0.00013 0.00000 -0.00371 -0.00367 -0.56601 D57 1.56392 0.00153 0.00000 -0.00558 -0.00544 1.55848 D58 1.64722 0.00035 0.00000 -0.00077 -0.00084 1.64638 D59 -2.60304 -0.00021 0.00000 -0.00127 -0.00132 -2.60435 D60 -0.47677 0.00120 0.00000 -0.00314 -0.00309 -0.47987 D61 -1.07757 0.00044 0.00000 0.01173 0.01167 -1.06590 D62 0.96290 0.00048 0.00000 0.01042 0.01033 0.97323 D63 3.09345 0.00069 0.00000 0.01054 0.01035 3.10380 D64 3.07079 0.00020 0.00000 0.00920 0.00925 3.08004 D65 -1.17193 0.00024 0.00000 0.00789 0.00792 -1.16402 D66 0.95862 0.00045 0.00000 0.00801 0.00793 0.96655 D67 1.04502 0.00073 0.00000 0.00963 0.00966 1.05468 D68 3.08548 0.00077 0.00000 0.00832 0.00833 3.09381 D69 -1.06715 0.00098 0.00000 0.00844 0.00834 -1.05881 D70 0.48356 0.00116 0.00000 0.01543 0.01553 0.49910 D71 2.52670 0.00058 0.00000 0.01660 0.01679 2.54349 D72 -1.63611 0.00213 0.00000 0.02138 0.02150 -1.61461 D73 -1.62984 0.00045 0.00000 0.01351 0.01348 -1.61636 D74 0.41329 -0.00013 0.00000 0.01468 0.01474 0.42803 D75 2.53367 0.00142 0.00000 0.01947 0.01945 2.55312 D76 2.61058 0.00037 0.00000 0.01465 0.01464 2.62522 D77 -1.62947 -0.00021 0.00000 0.01582 0.01590 -1.61357 D78 0.49091 0.00134 0.00000 0.02061 0.02061 0.51152 D79 3.01011 -0.00113 0.00000 -0.02205 -0.02180 2.98831 D80 -1.23151 -0.00021 0.00000 -0.01651 -0.01630 -1.24782 D81 0.89457 -0.00006 0.00000 -0.02115 -0.02084 0.87374 D82 0.88338 -0.00070 0.00000 -0.01636 -0.01625 0.86714 D83 2.92494 0.00022 0.00000 -0.01082 -0.01075 2.91419 D84 -1.23216 0.00037 0.00000 -0.01546 -0.01528 -1.24744 D85 -1.13962 -0.00020 0.00000 -0.01753 -0.01749 -1.15712 D86 0.90193 0.00072 0.00000 -0.01199 -0.01199 0.88994 D87 3.02802 0.00087 0.00000 -0.01663 -0.01653 3.01149 D88 1.07842 -0.00082 0.00000 -0.01013 -0.00978 1.06864 D89 -1.94168 -0.00299 0.00000 0.00004 0.00036 -1.94132 D90 -1.02255 0.00110 0.00000 -0.00834 -0.00817 -1.03072 D91 2.24054 -0.00106 0.00000 0.00183 0.00196 2.24250 D92 -3.08957 -0.00017 0.00000 -0.01429 -0.01407 -3.10364 D93 0.17351 -0.00234 0.00000 -0.00413 -0.00393 0.16958 D94 -3.06709 -0.00859 0.00000 0.01682 0.01678 -3.05031 D95 0.14316 0.00040 0.00000 -0.00337 -0.00343 0.13972 D96 -0.04196 -0.00601 0.00000 0.00694 0.00692 -0.03504 D97 -3.11489 0.00297 0.00000 -0.01324 -0.01329 -3.12819 D98 2.15342 -0.01609 0.00000 -0.02319 -0.02309 2.13032 D99 -0.72739 -0.00699 0.00000 -0.09303 -0.09237 -0.81976 D100 -0.87217 -0.01872 0.00000 -0.01407 -0.01404 -0.88621 D101 2.53021 -0.00962 0.00000 -0.08391 -0.08332 2.44689 D102 0.18105 0.01041 0.00000 -0.00749 -0.00755 0.17350 D103 -2.98049 0.01353 0.00000 0.02182 0.02172 -2.95876 D104 -3.02949 0.00152 0.00000 0.01285 0.01281 -3.01668 D105 0.09216 0.00464 0.00000 0.04216 0.04208 0.13424 D106 1.34387 0.01710 0.00000 -0.01060 -0.01023 1.33363 D107 -2.88209 0.00339 0.00000 -0.01701 -0.01725 -2.89934 D108 -2.05161 0.00705 0.00000 0.05276 0.05379 -1.99782 D109 0.00562 -0.00665 0.00000 0.04635 0.04677 0.05239 D110 -3.08786 0.01392 0.00000 0.08918 0.08876 -2.99910 D111 0.54013 0.01831 0.00000 0.00091 0.00095 0.54108 D112 0.07354 0.01078 0.00000 0.06003 0.05972 0.13325 D113 -2.58166 0.01517 0.00000 -0.02824 -0.02809 -2.60975 D114 2.41523 -0.00991 0.00000 -0.06695 -0.06847 2.34676 D115 -1.21225 -0.01270 0.00000 0.01072 0.01068 -1.20157 D116 0.40303 -0.00206 0.00000 -0.08283 -0.08378 0.31925 D117 3.05874 -0.00485 0.00000 -0.00517 -0.00463 3.05412 Item Value Threshold Converged? Maximum Force 0.058350 0.000450 NO RMS Force 0.007613 0.000300 NO Maximum Displacement 0.151654 0.001800 NO RMS Displacement 0.034131 0.001200 NO Predicted change in Energy=-6.287282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:19:38 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 -0.352259 1.730414 1.875532 2 1 0 -0.561152 0.649404 1.649283 3 1 0 -1.194345 2.114364 2.514636 4 6 0 -0.286324 2.491773 0.556698 5 1 0 -0.352262 3.592082 0.766971 6 1 0 -1.179917 2.212936 -0.062826 7 6 0 0.998569 2.199587 -0.211997 8 1 0 1.384432 1.194507 0.105432 9 1 0 0.782487 2.138134 -1.310909 10 6 0 2.079699 3.242318 0.031992 11 1 0 2.124589 3.476705 1.125793 12 1 0 1.808721 4.199196 -0.486990 13 6 0 3.467423 2.799968 -0.395420 14 1 0 3.650955 3.138047 -1.448847 15 1 0 3.543642 1.680666 -0.392976 16 6 0 4.542457 3.376595 0.518932 17 1 0 5.496436 3.483845 -0.060824 18 1 0 4.240919 4.408865 0.838494 19 6 0 4.806933 2.498544 1.733335 20 1 0 3.878149 1.920366 1.994093 21 1 0 5.593760 1.744287 1.468009 22 6 0 5.255633 3.276129 2.960830 23 1 0 6.217318 3.805250 2.730211 24 1 0 4.493162 4.064897 3.198146 25 6 0 5.462494 2.380098 4.175601 26 1 0 5.752164 1.352805 3.829185 27 1 0 6.311853 2.771803 4.796227 28 6 0 4.231960 2.256669 5.065074 29 1 0 4.417688 1.460564 5.837555 30 1 0 4.065934 3.224996 5.611112 31 6 0 3.046045 1.914098 4.244406 32 6 0 2.979084 0.740014 3.505038 33 6 0 1.907224 2.925123 4.039831 34 6 0 1.792752 0.662916 2.688700 35 1 0 3.708210 -0.043678 3.571870 36 6 0 1.664614 3.226729 2.635504 37 1 0 1.464920 3.489050 4.839614 38 6 0 0.962044 1.858561 2.561723 39 1 0 1.515198 -0.247520 2.190888 40 1 0 1.046189 4.092472 2.456086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124014 0.000000 3 H 1.124713 1.815455 0.000000 4 C 1.524250 2.159536 2.190995 0.000000 5 H 2.166729 3.079199 2.438665 1.122160 0.000000 6 H 2.162192 2.399754 2.579386 1.122528 1.809867 7 C 2.530343 2.881000 3.500094 1.525521 2.173055 8 H 2.537035 2.542815 3.646983 2.162860 3.033497 9 H 3.406947 3.575531 4.306184 2.180682 2.778346 10 C 3.405718 4.038927 4.260888 2.537065 2.564559 11 H 3.121925 3.934575 3.847100 2.665794 2.505365 12 H 4.043047 4.772943 4.730189 2.897204 2.571158 13 C 4.570683 5.003514 5.538100 3.884858 4.070453 14 H 5.390607 5.790820 6.343031 4.465651 4.598015 15 H 4.508508 4.699325 5.575914 4.028450 4.491887 16 C 5.339337 5.895938 6.203785 4.909323 4.905734 17 H 6.405562 6.903108 7.298974 5.899648 5.907979 18 H 5.417271 6.152301 6.133211 4.924487 4.665785 19 C 5.217999 5.678268 6.064105 5.227407 5.361621 20 H 4.236330 4.630511 5.102822 4.442459 4.711352 21 H 5.959984 6.254164 6.878281 5.997050 6.265858 22 C 5.917395 6.515737 6.568942 6.091662 6.030035 23 H 6.942245 7.554828 7.605151 6.981886 6.859966 24 H 5.538702 6.293700 6.051404 5.682908 5.441717 25 C 6.286793 6.757359 6.866070 6.793956 6.848288 26 H 6.420541 6.716004 7.110696 6.962023 7.187179 27 H 7.350193 7.851499 7.872794 7.847799 7.830593 28 C 5.609385 6.101218 5.997481 6.387145 6.424337 29 H 6.206677 6.556558 6.554705 7.146927 7.280564 30 H 5.975681 6.613599 6.204208 6.710206 6.566651 31 C 4.146538 4.620172 4.584007 5.003757 5.143605 32 C 3.838493 3.998163 4.504136 4.735425 5.170025 33 C 3.349148 4.121469 3.550110 4.139041 4.032583 34 C 2.530191 2.573215 3.325620 3.494668 4.107815 35 H 4.744721 4.733303 5.459847 5.610354 6.129734 36 C 2.623794 3.545317 3.070116 2.944105 2.773569 37 H 3.896245 4.727237 3.790379 4.733370 4.460850 38 C 1.488179 2.148194 2.172019 2.445303 2.820218 39 H 2.738443 2.325734 3.609007 3.663303 4.500832 40 H 2.805712 3.884481 2.989369 2.818776 2.249258 6 7 8 9 10 6 H 0.000000 7 C 2.183628 0.000000 8 H 2.764307 1.122424 0.000000 9 H 2.326873 1.121640 1.805212 0.000000 10 C 3.419607 1.521729 2.163866 2.169185 0.000000 11 H 3.732249 2.165325 2.607181 3.087155 1.119532 12 H 3.613461 2.174949 3.091786 2.445399 1.121779 13 C 4.696061 2.547418 2.677164 2.912906 1.517936 14 H 5.110206 3.073378 3.366044 3.040881 2.161620 15 H 4.764905 2.603733 2.268689 2.945480 2.182311 16 C 5.868399 3.805094 3.860779 4.361132 2.514023 17 H 6.796241 4.680061 4.709277 5.059146 3.426520 18 H 5.917764 4.061683 4.362223 4.662285 2.584985 19 C 6.257007 4.286878 4.008004 5.059000 3.299329 20 H 5.468139 3.638238 3.211314 4.533606 2.971837 21 H 6.960301 4.913806 4.458399 5.570085 4.081037 22 C 7.189518 5.417413 5.241436 6.289024 4.320392 23 H 8.065705 6.202425 6.087876 6.974763 4.971636 24 H 6.800552 5.226914 5.241013 6.149235 4.065214 25 C 7.881232 6.261806 5.882388 7.215456 5.418138 26 H 7.996332 6.296416 5.741819 7.192705 5.610342 27 H 8.947030 7.323982 6.983616 8.262719 6.389870 28 C 7.455581 6.189148 5.816757 7.250246 5.561982 29 H 8.167847 6.988104 6.490660 8.048249 6.507334 30 H 7.793381 6.660990 6.451810 7.738002 5.922163 31 C 6.041548 4.912554 4.517729 6.002950 4.521330 32 C 5.674190 4.457481 3.782433 5.474771 4.374067 33 C 5.183575 4.407959 4.329878 5.524021 4.024070 34 C 4.337074 3.377295 2.668818 4.381070 3.713994 35 H 6.495930 5.166434 4.353073 6.096039 5.097112 36 C 4.049706 3.099500 3.257253 4.187764 2.636440 37 H 5.714678 5.234403 5.261548 6.334005 4.853047 38 C 3.406147 2.794844 2.579292 3.886860 3.092487 39 H 4.289139 3.468298 2.538832 4.300092 4.142277 40 H 3.851378 3.271689 3.746756 4.251967 2.768960 11 12 13 14 15 11 H 0.000000 12 H 1.795225 0.000000 13 C 2.138987 2.171984 0.000000 14 H 3.012184 2.333459 1.121467 0.000000 15 H 2.747021 3.059702 1.121896 1.802869 0.000000 16 C 2.494872 3.026856 1.524545 2.173438 2.169189 17 H 3.574557 3.780553 2.167149 2.334948 2.678653 18 H 2.330303 2.777850 2.170113 2.682343 3.073399 19 C 2.919054 4.100163 2.533130 3.445509 2.605001 20 H 2.500222 3.953653 2.579180 3.658989 2.422282 21 H 3.892754 4.916820 3.017970 3.771619 2.769530 22 C 3.634698 4.961927 3.832603 4.694604 4.089551 23 H 4.408234 5.471864 4.282766 4.949334 4.627818 24 H 3.201680 4.561193 3.945365 4.812785 4.413876 25 C 4.652471 6.196687 5.005081 5.957397 5.004308 26 H 4.997858 6.502465 5.016136 5.954813 4.776161 27 H 5.612678 7.087173 5.919863 6.798195 5.981756 28 C 4.631138 6.361675 5.540460 6.598906 5.531354 29 H 5.614608 7.369307 6.445695 7.516214 6.295389 30 H 4.893901 6.575023 6.051223 7.072679 6.221481 31 C 3.607849 5.398032 4.742396 5.854665 4.669840 32 C 3.725647 5.410358 4.437956 5.544632 4.049452 33 C 2.973737 4.703730 4.703333 5.762944 4.886340 34 C 3.235769 4.752950 4.108931 5.167058 3.687568 35 H 4.569928 6.171255 4.887095 5.944262 4.326714 36 C 1.597903 3.273596 3.552288 4.542614 3.884939 37 H 3.771974 5.384721 5.647162 6.666835 5.913657 38 C 2.455971 3.935744 3.988467 4.995197 3.927664 39 H 3.921178 5.199083 4.448298 5.410285 3.809047 40 H 1.819834 3.042127 3.957780 4.790014 4.491239 16 17 18 19 20 16 C 0.000000 17 H 1.121470 0.000000 18 H 1.121885 1.800210 0.000000 19 C 1.521742 2.159917 2.184134 0.000000 20 H 2.176697 3.047295 2.767605 1.124689 0.000000 21 H 2.161115 2.317945 3.053923 1.121783 1.803078 22 C 2.545895 3.038343 2.610948 1.520761 2.161049 23 H 2.806895 2.900491 2.801624 2.165739 3.092955 24 H 2.766654 3.459055 2.397894 2.167391 2.535152 25 C 3.900090 4.377980 4.091995 2.531492 2.735046 26 H 4.064099 4.442849 4.535152 2.568807 2.683584 27 H 4.668168 4.976229 4.757351 3.423559 3.807862 28 C 4.692340 5.420304 4.742996 3.389629 3.109535 29 H 5.654599 6.328368 5.806405 4.251298 3.908288 30 H 5.116674 5.855271 4.920371 4.014221 3.849695 31 C 4.272857 5.196492 4.387690 3.122144 2.399238 32 C 4.279313 5.155680 4.707775 3.093928 2.117664 33 C 4.420974 5.478137 4.230388 3.729639 3.013159 34 C 4.430895 5.406922 4.842408 3.656165 2.532300 35 H 4.659900 5.370069 5.251691 3.324198 2.525021 36 C 3.575516 4.692457 3.356194 3.349378 2.649100 37 H 5.305862 6.345663 4.955925 4.668953 4.047398 38 C 4.392810 5.484524 4.497175 3.984843 2.971479 39 H 5.009385 5.902842 5.562413 4.311118 3.212786 40 H 4.060657 5.148782 3.594858 4.148033 3.598816 21 22 23 24 25 21 H 0.000000 22 C 2.165499 0.000000 23 H 2.495906 1.121602 0.000000 24 H 3.096760 1.122425 1.805296 0.000000 25 C 2.784339 1.523591 2.165634 2.175677 0.000000 26 H 2.398647 2.167893 2.727380 3.055936 1.122161 27 H 3.556471 2.176839 2.312006 2.744740 1.122506 28 C 3.880195 2.552460 3.433852 2.612152 1.523355 29 H 4.533936 3.503423 4.288567 3.708737 2.167776 30 H 4.657473 2.905511 3.642079 2.590437 2.173689 31 C 3.772012 2.895683 3.990767 2.795487 2.461933 32 C 3.463319 3.451191 4.525725 3.666260 3.050714 33 C 4.647493 3.535434 4.589841 2.948659 3.599365 34 C 4.136075 4.346779 5.427041 4.373240 4.315854 35 H 3.343404 3.713355 4.671002 4.199549 3.052326 36 C 4.358769 3.606064 4.590291 3.003293 4.184802 37 H 5.608854 4.236115 5.209112 3.492315 4.201343 38 C 4.760468 4.539129 5.606771 4.212094 4.809433 39 H 4.596141 5.196130 6.231031 5.336644 5.140487 40 H 5.212549 4.317477 5.186349 3.526051 5.039117 26 27 28 29 30 26 H 0.000000 27 H 1.806094 0.000000 28 C 2.157640 2.159536 0.000000 29 H 2.413708 2.528156 1.124724 0.000000 30 H 3.086055 2.431784 1.124002 1.813347 0.000000 31 C 2.794735 3.421354 1.482311 2.150632 2.150933 32 C 2.858419 4.111287 2.510708 2.833621 3.433938 33 C 4.159341 4.471733 2.627233 3.417480 2.686796 34 C 4.177751 5.413996 3.759913 4.176341 4.502456 35 H 2.488800 4.025536 2.792054 2.810592 3.869199 36 C 4.652369 5.145144 3.665391 4.577323 3.823687 37 H 4.895403 4.899906 3.037451 3.718801 2.725841 38 C 4.980713 5.869196 4.137343 4.778174 4.560707 39 H 4.816320 6.237948 4.681100 4.963887 5.501141 40 H 5.615815 5.911653 4.508451 5.452364 4.452591 31 32 33 34 35 31 C 0.000000 32 C 1.389108 0.000000 33 C 1.536534 2.491905 0.000000 34 C 2.357207 1.442129 2.637469 0.000000 35 H 2.173397 1.072504 3.503757 2.224465 0.000000 36 C 2.493976 2.944091 1.456695 2.567565 3.968454 37 H 2.309697 3.410423 1.073917 3.566643 4.372606 38 C 2.679098 2.491874 2.053222 1.461426 3.490034 39 H 3.351570 2.201175 3.692958 1.074125 2.599608 40 H 3.455840 4.009408 2.147635 3.517573 5.043715 36 37 38 39 40 36 C 0.000000 37 H 2.228630 0.000000 38 C 1.539783 2.846078 0.000000 39 H 3.505769 4.580418 2.208863 0.000000 40 H 1.078958 2.494126 2.237989 4.373309 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): 0.7825224 0.4800642 0.3484336 Leave Link 202 at Mon Nov 16 11:19:38 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 Mon Nov 16 11:19:39 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= 564.643723411 ECS= 6.361060629 EG= 0.737209489 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 571.741993529 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 659.1818450373 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 Mon Nov 16 11:19:39 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Mon Nov 16 11:19:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:19:39 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 Mon Nov 16 11:19:39 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= 0.161993570657273 DIIS: error= 5.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.161993570657273 IErMin= 1 ErrMin= 5.21D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-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=8.40D-04 MaxDP=1.09D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.156740553001669 Delta-E= -0.005253017656 Rises=F Damp=F DIIS: error= 2.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.156740553001669 IErMin= 2 ErrMin= 2.10D-03 ErrMax= 2.10D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 Coeff-Com: -0.549D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D+00 0.154D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.07D-04 MaxDP=9.23D-03 DE=-5.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.155438262911844 Delta-E= -0.001302290090 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.155438262911844 IErMin= 3 ErrMin= 4.72D-04 ErrMax= 4.72D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: 0.198D+00-0.691D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D+00-0.688D+00 0.149D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=3.28D-03 DE=-1.30D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.155324884727179 Delta-E= -0.000113378185 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.155324884727179 IErMin= 4 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.765D-01 0.286D+00-0.828D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.763D-01 0.286D+00-0.827D+00 0.162D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.57D-03 DE=-1.13D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.155292638862647 Delta-E= -0.000032245865 Rises=F Damp=F DIIS: error= 9.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.155292638862647 IErMin= 5 ErrMin= 9.32D-05 ErrMax= 9.32D-05 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.105D+00-0.150D+00-0.554D+00 0.163D+01 Coeff: -0.315D-01 0.105D+00-0.150D+00-0.554D+00 0.163D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.61D-03 DE=-3.22D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.155275657667630 Delta-E= -0.000016981195 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.155275657667630 IErMin= 6 ErrMin= 5.74D-05 ErrMax= 5.74D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 8.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.448D-02 0.273D-01-0.129D-01-0.576D+00 0.156D+01 Coeff: 0.120D-02-0.448D-02 0.273D-01-0.129D-01-0.576D+00 0.156D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=1.19D-03 DE=-1.70D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.155269163760522 Delta-E= -0.000006493907 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.155269163760522 IErMin= 7 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.383D-02-0.806D-02 0.811D-01-0.258D+00-0.244D+00 Coeff-Com: 0.143D+01 Coeff: -0.101D-02 0.383D-02-0.806D-02 0.811D-01-0.258D+00-0.244D+00 Coeff: 0.143D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=8.23D-04 DE=-6.49D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.155267019284565 Delta-E= -0.000002144476 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.155267019284565 IErMin= 8 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-03 0.298D-02-0.734D-02 0.212D-01 0.629D-02-0.184D+00 Coeff-Com: -0.861D-01 0.125D+01 Coeff: -0.703D-03 0.298D-02-0.734D-02 0.212D-01 0.629D-02-0.184D+00 Coeff: -0.861D-01 0.125D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=3.82D-04 DE=-2.14D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.155266608559714 Delta-E= -0.000000410725 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.155266608559714 IErMin= 9 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-03 0.347D-02-0.893D-02 0.155D-01 0.233D-02 0.159D-01 Coeff-Com: -0.135D+00-0.127D+00 0.124D+01 Coeff: -0.978D-03 0.347D-02-0.893D-02 0.155D-01 0.233D-02 0.159D-01 Coeff: -0.135D+00-0.127D+00 0.124D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.29D-04 DE=-4.11D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.155266552074750 Delta-E= -0.000000056485 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.155266552074750 IErMin=10 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 5.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-04 0.351D-03-0.123D-02 0.144D-02 0.129D-02-0.137D-02 Coeff-Com: 0.212D-01-0.389D-01-0.268D+00 0.128D+01 Coeff: -0.732D-04 0.351D-03-0.123D-02 0.144D-02 0.129D-02-0.137D-02 Coeff: 0.212D-01-0.389D-01-0.268D+00 0.128D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.62D-05 DE=-5.65D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.155266544731603 Delta-E= -0.000000007343 Rises=F Damp=F DIIS: error= 9.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.155266544731603 IErMin=11 ErrMin= 9.62D-07 ErrMax= 9.62D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.132D-03 0.300D-03-0.310D-03-0.133D-03 0.218D-02 Coeff-Com: -0.623D-02 0.115D-01 0.524D-01-0.577D+00 0.152D+01 Coeff: 0.311D-04-0.132D-03 0.300D-03-0.310D-03-0.133D-03 0.218D-02 Coeff: -0.623D-02 0.115D-01 0.524D-01-0.577D+00 0.152D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=1.51D-05 DE=-7.34D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.155266543117705 Delta-E= -0.000000001614 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.155266543117705 IErMin=12 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-06 0.499D-05-0.152D-04 0.292D-03-0.665D-03-0.175D-03 Coeff-Com: 0.222D-03-0.481D-02-0.114D-01 0.161D+00-0.783D+00 0.164D+01 Coeff: -0.886D-06 0.499D-05-0.152D-04 0.292D-03-0.665D-03-0.175D-03 Coeff: 0.222D-03-0.481D-02-0.114D-01 0.161D+00-0.783D+00 0.164D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=8.87D-06 DE=-1.61D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.155266542770278 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.155266542770278 IErMin=13 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-05-0.127D-04 0.442D-04-0.915D-04 0.681D-04-0.121D-03 Coeff-Com: 0.408D-03 0.479D-03 0.367D-03-0.979D-02 0.800D-01-0.430D+00 Coeff-Com: 0.136D+01 Coeff: 0.338D-05-0.127D-04 0.442D-04-0.915D-04 0.681D-04-0.121D-03 Coeff: 0.408D-03 0.479D-03 0.367D-03-0.979D-02 0.800D-01-0.430D+00 Coeff: 0.136D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.69D-06 DE=-3.47D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.155266542741288 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.155266542741288 IErMin=14 ErrMin= 4.42D-08 ErrMax= 4.42D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 2.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-05 0.194D-04-0.467D-04 0.782D-04-0.807D-04 0.338D-04 Coeff-Com: -0.110D-03 0.171D-04 0.149D-03 0.120D-02-0.954D-03 0.289D-01 Coeff-Com: -0.371D+00 0.134D+01 Coeff: -0.579D-05 0.194D-04-0.467D-04 0.782D-04-0.807D-04 0.338D-04 Coeff: -0.110D-03 0.171D-04 0.149D-03 0.120D-02-0.954D-03 0.289D-01 Coeff: -0.371D+00 0.134D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=7.50D-07 DE=-2.90D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.155266542737081 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.155266542737081 IErMin=15 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 3.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-06 0.540D-06-0.706D-06 0.191D-05 0.330D-06-0.308D-05 Coeff-Com: 0.311D-04 0.116D-04-0.384D-04 0.101D-03 0.194D-02-0.103D-01 Coeff-Com: 0.748D-01-0.465D+00 0.140D+01 Coeff: -0.142D-06 0.540D-06-0.706D-06 0.191D-05 0.330D-06-0.308D-05 Coeff: 0.311D-04 0.116D-04-0.384D-04 0.101D-03 0.194D-02-0.103D-01 Coeff: 0.748D-01-0.465D+00 0.140D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.87D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.155266542737991 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.90D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.155266542737081 IErMin=16 ErrMin= 5.90D-09 ErrMax= 5.90D-09 EMaxC= 1.00D-01 BMatC= 2.94D-15 BMatP= 3.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.34D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.745D-07-0.115D-05 0.409D-05-0.609D-05 0.390D-05-0.659D-05 Coeff-Com: -0.125D-05 0.378D-04-0.272D-03 0.485D-03 0.113D-02-0.163D-01 Coeff-Com: 0.111D+00-0.554D+00 0.146D+01 Coeff: 0.745D-07-0.115D-05 0.409D-05-0.609D-05 0.390D-05-0.659D-05 Coeff: -0.125D-05 0.378D-04-0.272D-03 0.485D-03 0.113D-02-0.163D-01 Coeff: 0.111D+00-0.554D+00 0.146D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=4.74D-08 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.52D-09 MaxDP=4.74D-08 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.155266542738 A.U. after 17 cycles Convg = 0.3519D-08 -V/T = 1.0011 KE=-1.436217856084D+02 PE=-1.115727393602D+03 EE= 6.003226007159D+02 Leave Link 502 at Mon Nov 16 11:19:39 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 Mon Nov 16 11:19:40 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 11:19:40 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 199.9999651948 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 Mon Nov 16 11:19:40 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 2.172D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:19:40 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:19:40 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= -230.889372950974 Leave Link 401 at Mon Nov 16 11:19:41 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 Mon Nov 16 11:19:43 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 -0.000617 CU -0.000827 UV -0.000703 TOTAL -230.536177 ITN= 1 MaxIt= 64 E= -230.5340301118 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5367729762 DE=-2.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5372478444 DE=-4.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5373393031 DE=-9.15D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5373680265 DE=-2.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5373737987 DE=-5.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5373746609 DE=-8.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5373738563 DE= 8.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5373729198 DE= 9.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5373721118 DE= 8.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5373715033 DE= 6.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5373710609 DE= 4.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5373707468 DE= 3.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5373705252 DE= 2.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5373703695 DE= 1.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5373702602 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5373701835 DE= 7.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5373701296 DE= 5.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5373700917 DE= 3.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5373700650 DE= 2.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5373700462 DE= 1.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5373700330 DE= 1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5373700237 DE= 9.34D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5883748219 ( 1) 0.8059197 ( 9)-0.2614738 ( 14)-0.2155855 ( 22) 0.1889633 ( 4)-0.1731106 ( 11)-0.1600681 ( 2) 0.1340871 ( 5) 0.1212583 ( 47) 0.1212171 ( 13)-0.1166074 ( 6)-0.0930449 ( 101)-0.0759933 ( 20)-0.0565707 ( 52) 0.0562263 ( 67) 0.0542852 ( 28) 0.0526210 ( 64) 0.0523989 ( 73)-0.0521945 ( 31)-0.0501904 ( 58)-0.0499691 ( 17)-0.0481907 ( 69)-0.0476853 ( 37)-0.0472085 ( 21)-0.0410440 ( 36) 0.0409144 ( 125) 0.0404460 ( 38) 0.0371606 ( 41) 0.0366072 ( 19) 0.0338278 ( 29)-0.0335184 ( 80) 0.0327926 ( 48)-0.0326184 ( 45)-0.0321632 ( 7) 0.0312614 ( 23) 0.0305783 ( 30) 0.0291962 ( 33)-0.0275669 ( 108)-0.0268017 ( 158) 0.0266452 ( 3)-0.0262117 ( 152) 0.0256900 ( 88) 0.0248866 ( 24) 0.0244302 ( 32) 0.0243391 ( 162) 0.0236230 ( 131) 0.0236053 ( 78)-0.0227202 ( 34) 0.0225500 ( 59)-0.0224756 ( 66) 0.0223732 ( ( 2) EIGENVALUE -230.5373700171 ( 9) 0.7901757 ( 20) 0.2479509 ( 1) 0.2230192 ( 13)-0.2075117 ( 5) 0.1647262 ( 64)-0.1432866 ( 22)-0.1413153 ( 23)-0.1238045 ( 7)-0.1166671 ( 14)-0.1049372 ( 11)-0.0868661 ( 4)-0.0829073 ( 38)-0.0822041 ( 152)-0.0821374 ( 78) 0.0811373 ( 17)-0.0739355 ( 6) 0.0738788 ( 2)-0.0713277 ( 52) 0.0645249 ( 68) 0.0636003 ( 131)-0.0634949 ( 21) 0.0613928 ( 53)-0.0613864 ( 106)-0.0534627 ( 32) 0.0465397 ( 30) 0.0459995 ( 47) 0.0442258 ( 109) 0.0414594 ( 31) 0.0405213 ( 41) 0.0374802 ( 96) 0.0370850 ( 26) 0.0347057 ( 88) 0.0342147 ( 37)-0.0336480 ( 166)-0.0332797 ( 59)-0.0328273 ( 45) 0.0315910 ( 105) 0.0288945 ( 123) 0.0282470 ( 81) 0.0279007 ( 128) 0.0277423 ( 160) 0.0274513 ( 57) 0.0273645 ( 19)-0.0273014 ( 154) 0.0264811 ( 43)-0.0258691 ( 65) 0.0250590 ( 67) 0.0244158 ( 58)-0.0236480 ( 46) 0.0229682 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190457D+01 2 -0.199419D-02 0.103395D+01 3 0.733349D-02 0.176799D+00 0.175405D+01 4 -0.702465D-01 -0.332568D+00 -0.399204D+00 0.250178D+00 5 0.167508D-01 -0.545992D+00 -0.132556D+00 -0.121349D+00 0.956787D+00 6 0.276084D-02 0.773235D-01 -0.383035D-01 0.837546D-02 0.740678D-02 6 6 0.100470D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192654D+01 2 0.199409D-02 0.170895D+01 3 -0.733350D-02 -0.176798D+00 0.175949D+01 4 0.702466D-01 0.332568D+00 0.399203D+00 0.200029D+00 5 -0.167508D-01 0.545992D+00 0.132556D+00 0.121349D+00 0.325012D+00 6 -0.276086D-02 -0.773234D-01 0.383034D-01 -0.837532D-02 -0.740685D-02 6 6 0.799791D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191556D+01 2 -0.522402D-07 0.137145D+01 3 -0.432541D-08 0.126596D-06 0.175677D+01 4 0.562338D-07 0.846064D-07 -0.168379D-06 0.225103D+00 5 -0.172397D-07 0.216648D-06 0.125373D-06 0.743589D-07 0.640899D+00 6 -0.948401D-08 0.316360D-07 -0.116243D-07 0.715026D-07 -0.329445D-07 6 6 0.902247D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:25:14 2009, MaxMem= 104857600 cpu: 328.0 (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 Mon Nov 16 11:25:14 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 Mon Nov 16 11:25:15 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= -0.0510048 Derivative Coupling -0.0033557741 0.0037379074 0.0111413868 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0036602111 0.0039469435 -0.0070429243 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0134534652 -0.0220906708 -0.0079124602 0.0075397384 0.0052077463 0.0169863467 -0.0574581007 -0.0103366031 -0.0285126183 -0.0075950855 0.0020995880 -0.0086092270 0.0002966512 0.0004977473 -0.0000453962 0.0441081975 0.0362555234 -0.0140557868 -0.0073508259 -0.0081219307 0.0014223369 0.0062286786 -0.0105594330 0.0345995963 0.0009152049 -0.0003577300 -0.0004458550 -0.0004423607 -0.0002790881 0.0024746011 Unscaled Gradient Difference 0.0077576067 0.0055509247 -0.0111877389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007105928 0.0057042194 -0.0034230643 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0059108794 -0.0663047442 -0.0236430352 0.0400557036 0.0454326705 0.0479575559 -0.0151384578 0.0586870843 -0.0668376420 -0.0932220734 0.0636731062 -0.0386293806 0.0022072268 0.0016141230 -0.0003883368 0.0179274384 0.0287314022 0.1019693624 0.0084296790 0.0073710596 0.0062396358 0.0351158455 -0.1478348194 -0.0304203257 -0.0077760580 -0.0049517928 0.0121910479 -0.0005571974 0.0023267664 0.0061719214 Gradient of iOther State -0.0027737399 -0.0044918576 0.0043457002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0054441009 -0.0023624831 -0.0082455537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0272717849 0.0148976684 0.0123698806 0.0139571555 -0.0396267330 -0.0074114767 -0.0606672399 -0.0241839040 0.0321536156 0.0376526480 -0.0368040779 0.0056895575 -0.0017900344 -0.0009512955 0.0024589151 0.0577318016 0.0393981801 -0.0917542435 -0.0154914626 -0.0105353595 -0.0063516958 -0.0680719529 0.0639254168 0.0607010143 0.0078765939 0.0026579067 -0.0085550253 -0.0011396550 -0.0019234614 0.0045993119 Gradient of iVec State. 0.0049838668 0.0010590671 -0.0068420386 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0047335081 0.0033417363 -0.0116686180 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0331826643 -0.0514070758 -0.0112731546 0.0540128590 0.0058059374 0.0405460792 -0.0758056977 0.0345031803 -0.0346840264 -0.0555694253 0.0268690284 -0.0329398231 0.0004171924 0.0006628275 0.0020705783 0.0756592401 0.0681295823 0.0102151189 -0.0070617836 -0.0031642999 -0.0001120601 -0.0329561074 -0.0839094026 0.0302806886 0.0001005358 -0.0022938861 0.0036360226 -0.0016968524 0.0004033050 0.0107712333 The angle between DerCp and UGrDif has cos= 0.271 and it is: 1.297 rad or : 74.30 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0696 But the length of DerCp is:0.1031 and GrDif is:0.2638 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1031) and UGrDif(L=0.2638) is 74.30 degs Angle of Force (L=0.2036) and UGrDif(L=0.2638) is 46.77 degs Angle of Force (L=0.2036) and DerCp (L=0.1031) is 40.04 degs Projected Gradient of iVec State. 0.0060473778 -0.0057720746 -0.0161691279 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004897163 -0.0038089077 -0.0015968335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0141932589 0.0022926539 0.0079188706 0.0287516783 -0.0187106413 0.0004585514 0.0012747870 0.0239364862 0.0271696292 -0.0090865415 -0.0010610550 -0.0069235156 -0.0008278579 -0.0005949369 0.0022812262 0.0139786820 0.0118617163 -0.0129728116 -0.0013250634 0.0039472231 -0.0043535959 -0.0546305082 -0.0120318409 -0.0004046780 0.0020625724 0.0001186773 -0.0006630383 -0.0009281016 -0.0001773005 0.0052553234 Projected Ivec Gradient: RMS= 0.00761 MAX= 0.05463 Leave Link 1003 at Mon Nov 16 11:26:37 2009, MaxMem= 104857600 cpu: 82.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.083909403 RMS 0.018587588 Leave Link 716 at Mon Nov 16 11:26:37 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 Mon Nov 16 11:26:38 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= 85.299259683 ECS= 2.080833116 EG= 0.229723898 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.609816696 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 118.8942385305 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 Mon Nov 16 11:26:41 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 Mon Nov 16 11:26:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:26:42 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. Leave Link 401 at Mon Nov 16 11:26:42 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= 0.222406891203946 DIIS: error= 4.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.222406891203946 IErMin= 1 ErrMin= 4.58D-03 ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 7.59D-04 BMatP= 7.59D-04 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-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=1.95D-03 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.219284014454246 Delta-E= -0.003122876750 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.219284014454246 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 7.59D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: -0.604D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D+00 0.159D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=9.95D-03 DE=-3.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.218360859837318 Delta-E= -0.000923154617 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.218360859837318 IErMin= 3 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 9.02D-06 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.244D+00-0.801D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.243D+00-0.798D+00 0.155D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.12D-04 MaxDP=3.43D-03 DE=-9.23D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.218258808390331 Delta-E= -0.000102051447 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.218258808390331 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 9.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.153D+00 0.518D+00-0.122D+01 0.186D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.153D+00 0.517D+00-0.122D+01 0.186D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=2.07D-03 DE=-1.02D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.218226005328646 Delta-E= -0.000032803062 Rises=F Damp=F DIIS: error= 8.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.218226005328646 IErMin= 5 ErrMin= 8.90D-05 ErrMax= 8.90D-05 EMaxC= 1.00D-01 BMatC= 5.60D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-01-0.916D-01 0.365D+00-0.137D+01 0.207D+01 Coeff: 0.224D-01-0.916D-01 0.365D+00-0.137D+01 0.207D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.69D-04 MaxDP=2.19D-03 DE=-3.28D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.218210420141418 Delta-E= -0.000015585187 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.218210420141418 IErMin= 6 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 5.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.226D-01-0.134D+00 0.754D+00-0.167D+01 0.203D+01 Coeff: -0.516D-02 0.226D-01-0.134D+00 0.754D+00-0.167D+01 0.203D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=1.23D-03 DE=-1.56D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.218207262586148 Delta-E= -0.000003157555 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.218207262586148 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.835D-02 0.429D-01-0.216D+00 0.496D+00-0.870D+00 Coeff-Com: 0.155D+01 Coeff: 0.207D-02-0.835D-02 0.429D-01-0.216D+00 0.496D+00-0.870D+00 Coeff: 0.155D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=3.39D-04 DE=-3.16D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.218207007430621 Delta-E= -0.000000255156 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.218207007430621 IErMin= 8 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.497D-02-0.216D-01 0.889D-01-0.190D+00 0.333D+00 Coeff-Com: -0.822D+00 0.161D+01 Coeff: -0.131D-02 0.497D-02-0.216D-01 0.889D-01-0.190D+00 0.333D+00 Coeff: -0.822D+00 0.161D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=9.35D-05 DE=-2.55D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.218206981231845 Delta-E= -0.000000026199 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.218206981231845 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.151D-02 0.630D-02-0.250D-01 0.584D-01-0.113D+00 Coeff-Com: 0.313D+00-0.919D+00 0.168D+01 Coeff: 0.445D-03-0.151D-02 0.630D-02-0.250D-01 0.584D-01-0.113D+00 Coeff: 0.313D+00-0.919D+00 0.168D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=2.44D-05 DE=-2.62D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.218206977891526 Delta-E= -0.000000003340 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.218206977891526 IErMin=10 ErrMin= 4.30D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.674D-03-0.282D-02 0.108D-01-0.260D-01 0.506D-01 Coeff-Com: -0.141D+00 0.438D+00-0.104D+01 0.171D+01 Coeff: -0.205D-03 0.674D-03-0.282D-02 0.108D-01-0.260D-01 0.506D-01 Coeff: -0.141D+00 0.438D+00-0.104D+01 0.171D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=8.46D-06 DE=-3.34D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.218206977586789 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.218206977586789 IErMin=11 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.575D-04 0.412D-03-0.163D-02 0.523D-02-0.124D-01 Coeff-Com: 0.410D-01-0.142D+00 0.376D+00-0.814D+00 0.155D+01 Coeff: 0.215D-04-0.575D-04 0.412D-03-0.163D-02 0.523D-02-0.124D-01 Coeff: 0.410D-01-0.142D+00 0.376D+00-0.814D+00 0.155D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.86D-06 DE=-3.05D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.218206977571668 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.218206977571668 IErMin=12 ErrMin= 3.69D-08 ErrMax= 3.69D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.107D-04-0.154D-04 0.295D-05-0.606D-03 0.221D-02 Coeff-Com: -0.966D-02 0.380D-01-0.104D+00 0.258D+00-0.705D+00 0.152D+01 Coeff: 0.121D-05-0.107D-04-0.154D-04 0.295D-05-0.606D-03 0.221D-02 Coeff: -0.966D-02 0.380D-01-0.104D+00 0.258D+00-0.705D+00 0.152D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=3.18D-07 DE=-1.51D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.218206977570688 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.218206977570688 IErMin=13 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 8.83D-15 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.424D-04-0.112D-03 0.307D-03-0.457D-03 0.593D-03 Coeff-Com: -0.781D-03 0.494D-03 0.128D-02-0.156D-01 0.101D+00-0.508D+00 Coeff-Com: 0.142D+01 Coeff: -0.124D-04 0.424D-04-0.112D-03 0.307D-03-0.457D-03 0.593D-03 Coeff: -0.781D-03 0.494D-03 0.128D-02-0.156D-01 0.101D+00-0.508D+00 Coeff: 0.142D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.32D-07 DE=-9.81D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.218206977570588 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.56D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.218206977570588 IErMin=14 ErrMin= 3.56D-09 ErrMax= 3.56D-09 EMaxC= 1.00D-01 BMatC= 8.15D-16 BMatP= 8.83D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-05-0.120D-04 0.398D-04-0.130D-03 0.256D-03-0.465D-03 Coeff-Com: 0.112D-02-0.308D-02 0.706D-02-0.111D-01 0.323D-02 0.127D+00 Coeff-Com: -0.689D+00 0.156D+01 Coeff: 0.350D-05-0.120D-04 0.398D-04-0.130D-03 0.256D-03-0.465D-03 Coeff: 0.112D-02-0.308D-02 0.706D-02-0.111D-01 0.323D-02 0.127D+00 Coeff: -0.689D+00 0.156D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=3.96D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=6.25D-09 MaxDP=3.96D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.218206977571 A.U. after 15 cycles Convg = 0.6247D-08 -V/T = 1.0044 KE=-4.932418584734D+01 PE=-1.678065206381D+02 EE= 9.845467493256D+01 Leave Link 502 at Mon Nov 16 11:26:42 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 Mon Nov 16 11:26:42 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: 0.218206977571 ONIOM: gridpoint 2 method: high system: model energy: -230.537370017086 ONIOM: gridpoint 3 method: low system: real energy: 0.155266542738 ONIOM: extrapolated energy = -230.600310451919 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=0.1036) and UGrDif(L=0.2631) is 75.21 degs Angle of Force (L=0.2029) and UGrDif(L=0.2631) is 46.95 degs Angle of Force (L=0.2029) and DerCp (L=0.1036) is 40.16 degs Conical Intersection: SCoef= 0.38772847 EDif= -0.05100480 (' Scaled Projected Gradient of iVec State. ') 0.0065305026 -0.0026374950 -0.0148090807 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001574777 -0.0011738290 -0.0021063589 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0165206182 -0.0235785227 -0.0019500919 0.0441099269 -0.0012909957 0.0188471456 -0.0045337473 0.0464368107 0.0015413892 -0.0448292107 0.0233518873 -0.0217349810 0.0000184330 0.0000239684 0.0021323313 0.0208555287 0.0228802987 0.0261220085 0.0019063901 0.0067727354 -0.0019611620 -0.0386753881 -0.0697197306 -0.0177141491 -0.0009187623 -0.0017799070 0.0040110746 -0.0011417689 0.0007147796 0.0076218744 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:26:42 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 -0.006530503 0.002637495 0.014809081 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 -0.000157478 0.001173829 0.002106359 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.016520618 0.023578523 0.001950092 32 6 -0.044109927 0.001290996 -0.018847146 33 6 0.004533747 -0.046436811 -0.001541389 34 6 0.044829211 -0.023351887 0.021734981 35 1 -0.000018433 -0.000023968 -0.002132331 36 6 -0.020855529 -0.022880299 -0.026122009 37 1 -0.001906390 -0.006772735 0.001961162 38 6 0.038675388 0.069719731 0.017714149 39 1 0.000918762 0.001779907 -0.004011075 40 1 0.001141769 -0.000714780 -0.007621874 ------------------------------------------------------------------- Cartesian Forces: Max 0.069719731 RMS 0.011925404 Leave Link 716 at Mon Nov 16 11:26:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059364728 RMS 0.006912066 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 --- 0.00513 0.00532 0.00548 0.00654 0.00751 Eigenvalues --- 0.00863 0.01104 0.01197 0.01623 0.01726 Eigenvalues --- 0.01898 0.02014 0.02120 0.02144 0.02386 Eigenvalues --- 0.02859 0.03485 0.03560 0.03641 0.03689 Eigenvalues --- 0.03842 0.04102 0.04286 0.04686 0.04770 Eigenvalues --- 0.04826 0.04879 0.04919 0.04964 0.04973 Eigenvalues --- 0.05085 0.05372 0.05729 0.06129 0.06549 Eigenvalues --- 0.06901 0.07034 0.07229 0.08173 0.08212 Eigenvalues --- 0.08282 0.08378 0.08391 0.08414 0.08560 Eigenvalues --- 0.08572 0.08625 0.08906 0.09126 0.09425 Eigenvalues --- 0.11141 0.12161 0.12225 0.12310 0.12327 Eigenvalues --- 0.12365 0.12468 0.13241 0.13469 0.14552 Eigenvalues --- 0.15283 0.15975 0.16017 0.16274 0.18168 Eigenvalues --- 0.18680 0.20453 0.21482 0.21911 0.21930 Eigenvalues --- 0.21943 0.23385 0.24069 0.27329 0.29679 Eigenvalues --- 0.29885 0.30090 0.30406 0.30510 0.30602 Eigenvalues --- 0.30640 0.30761 0.30831 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.32679 0.34797 0.35274 Eigenvalues --- 0.36481 0.36490 0.36518 0.36570 0.40368 Eigenvalues --- 0.42693 0.44888 0.68415 3.310251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 79.64 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.03817262 RMS(Int)= 0.00088846 Iteration 2 RMS(Cart)= 0.00141480 RMS(Int)= 0.00027151 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00027151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12408 -0.00003 0.00000 -0.00002 -0.00002 2.12406 R2 2.12540 0.00003 0.00000 0.00004 0.00004 2.12544 R3 2.88041 0.00171 0.00000 -0.00137 -0.00149 2.87893 R4 2.81225 -0.00100 0.00000 0.00217 0.00234 2.81459 R5 2.12058 0.00001 0.00000 -0.00001 -0.00001 2.12057 R6 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 R7 2.88282 0.00168 0.00000 0.00185 0.00176 2.88457 R8 2.12107 0.00002 0.00000 0.00004 0.00004 2.12111 R9 2.11959 -0.00001 0.00000 -0.00001 -0.00001 2.11958 R10 2.87565 0.00019 0.00000 0.00124 0.00097 2.87662 R11 2.11561 -0.00375 0.00000 -0.00049 -0.00020 2.11541 R12 2.11985 -0.00002 0.00000 -0.00003 -0.00003 2.11983 R13 2.86848 -0.00070 0.00000 0.00093 0.00100 2.86949 R14 3.01960 -0.00425 0.00000 -0.00294 -0.00262 3.01698 R15 2.11927 0.00000 0.00000 -0.00001 -0.00001 2.11926 R16 2.12008 0.00004 0.00000 0.00006 0.00006 2.12014 R17 2.88097 0.00072 0.00000 0.00184 0.00154 2.88251 R18 2.11927 0.00001 0.00000 0.00001 0.00001 2.11928 R19 2.12005 -0.00004 0.00000 -0.00005 -0.00005 2.12000 R20 2.87568 0.00179 0.00000 0.00165 0.00150 2.87718 R21 2.12535 0.00001 0.00000 0.00001 0.00001 2.12536 R22 2.11986 0.00002 0.00000 0.00002 0.00002 2.11988 R23 2.87382 0.00140 0.00000 0.00174 0.00137 2.87519 R24 2.11952 0.00002 0.00000 0.00002 0.00002 2.11954 R25 2.12108 -0.00002 0.00000 -0.00002 -0.00002 2.12106 R26 2.87917 0.00189 0.00000 0.00161 0.00147 2.88064 R27 2.12058 0.00000 0.00000 -0.00001 -0.00001 2.12056 R28 2.12123 0.00001 0.00000 0.00001 0.00001 2.12124 R29 2.87872 0.00167 0.00000 0.00006 -0.00003 2.87869 R30 2.12542 -0.00003 0.00000 -0.00004 -0.00004 2.12538 R31 2.12406 0.00002 0.00000 0.00004 0.00004 2.12409 R32 2.80116 0.00054 0.00000 0.00204 0.00232 2.80348 R33 2.62503 -0.00406 0.00000 -0.00255 -0.00266 2.62237 R34 2.90363 -0.02979 0.00000 0.00864 0.00858 2.91221 R35 2.72523 -0.05010 0.00000 -0.00673 -0.00679 2.71843 R36 2.02674 -0.00014 0.00000 0.00009 0.00009 2.02683 R37 2.75275 0.00654 0.00000 -0.00848 -0.00810 2.74465 R38 2.02941 -0.00130 0.00000 0.00017 0.00017 2.02958 R39 2.76170 0.01948 0.00000 0.00609 0.00614 2.76783 R40 2.02980 0.00008 0.00000 -0.00037 -0.00037 2.02943 R41 2.90977 -0.05936 0.00000 -0.00398 -0.00367 2.90610 R42 2.03894 0.00005 0.00000 -0.00072 -0.00072 2.03822 A1 1.87921 -0.00020 0.00000 0.00324 0.00322 1.88243 A2 1.89048 -0.00066 0.00000 -0.00298 -0.00310 1.88738 A3 1.91746 0.00022 0.00000 0.00006 0.00022 1.91768 A4 1.93214 0.00154 0.00000 0.01115 0.01124 1.94338 A5 1.94962 0.00062 0.00000 0.00771 0.00749 1.95711 A6 1.89414 -0.00153 0.00000 -0.01920 -0.01926 1.87489 A7 1.90191 0.00097 0.00000 -0.00063 -0.00089 1.90102 A8 1.89548 0.00049 0.00000 0.00573 0.00597 1.90145 A9 1.95708 -0.00247 0.00000 -0.01199 -0.01198 1.94510 A10 1.87570 -0.00038 0.00000 0.00231 0.00230 1.87800 A11 1.90892 0.00050 0.00000 0.00049 0.00072 1.90964 A12 1.92284 0.00098 0.00000 0.00464 0.00438 1.92722 A13 1.89500 -0.00058 0.00000 -0.00408 -0.00408 1.89092 A14 1.91975 0.00154 0.00000 0.00241 0.00211 1.92186 A15 1.96748 -0.00171 0.00000 0.00249 0.00296 1.97044 A16 1.86946 -0.00025 0.00000 0.00001 0.00009 1.86955 A17 1.90076 0.00076 0.00000 -0.00439 -0.00475 1.89601 A18 1.90869 0.00030 0.00000 0.00329 0.00335 1.91204 A19 1.90562 -0.00070 0.00000 -0.00038 -0.00043 1.90518 A20 1.91633 -0.00097 0.00000 0.00128 0.00165 1.91798 A21 1.98743 0.00477 0.00000 -0.00002 -0.00071 1.98672 A22 1.85783 0.00042 0.00000 0.00029 0.00021 1.85804 A23 1.87492 -0.00338 0.00000 -0.00332 -0.00292 1.87200 A24 1.91681 -0.00045 0.00000 0.00205 0.00213 1.91894 A25 1.90314 0.00163 0.00000 -0.00161 -0.00168 1.90145 A26 1.93076 0.00251 0.00000 0.00066 0.00064 1.93140 A27 1.94503 -0.00705 0.00000 0.00234 0.00248 1.94752 A28 1.86679 -0.00111 0.00000 -0.00081 -0.00079 1.86600 A29 1.91128 0.00316 0.00000 -0.00082 -0.00073 1.91055 A30 1.90513 0.00114 0.00000 0.00010 -0.00008 1.90506 A31 1.90282 0.00163 0.00000 -0.00189 -0.00164 1.90118 A32 1.90638 -0.00052 0.00000 -0.00006 0.00009 1.90647 A33 1.96377 -0.00190 0.00000 0.00457 0.00390 1.96767 A34 1.86282 -0.00028 0.00000 -0.00120 -0.00130 1.86152 A35 1.89641 0.00013 0.00000 -0.00226 -0.00209 1.89433 A36 1.92870 0.00104 0.00000 0.00049 0.00071 1.92941 A37 1.91572 -0.00030 0.00000 0.00093 0.00091 1.91662 A38 1.89770 -0.00147 0.00000 -0.00140 -0.00134 1.89637 A39 1.98274 0.00296 0.00000 0.00093 0.00086 1.98360 A40 1.86337 0.00044 0.00000 -0.00011 -0.00012 1.86325 A41 1.89586 -0.00200 0.00000 0.00045 0.00042 1.89628 A42 1.90472 0.00024 0.00000 -0.00086 -0.00079 1.90393 A43 1.90523 0.00093 0.00000 0.00062 0.00066 1.90589 A44 1.90662 -0.00069 0.00000 -0.00206 -0.00215 1.90447 A45 1.96374 -0.00048 0.00000 0.00272 0.00278 1.96652 A46 1.86963 -0.00007 0.00000 -0.00037 -0.00036 1.86927 A47 1.90177 -0.00042 0.00000 -0.00067 -0.00064 1.90113 A48 1.91446 0.00076 0.00000 -0.00037 -0.00043 1.91402 A49 1.90424 -0.00095 0.00000 -0.00232 -0.00203 1.90221 A50 1.91595 -0.00094 0.00000 0.00317 0.00315 1.91910 A51 1.98616 0.00316 0.00000 -0.00224 -0.00273 1.98342 A52 1.87006 0.00047 0.00000 0.00056 0.00049 1.87054 A53 1.89082 -0.00175 0.00000 -0.00272 -0.00265 1.88817 A54 1.89300 -0.00014 0.00000 0.00366 0.00388 1.89689 A55 1.90180 0.00025 0.00000 0.00169 0.00181 1.90361 A56 1.91046 0.00227 0.00000 0.00250 0.00219 1.91265 A57 1.91954 -0.00457 0.00000 -0.01083 -0.01052 1.90902 A58 1.87604 -0.00060 0.00000 0.00266 0.00269 1.87873 A59 1.92707 0.00147 0.00000 0.00346 0.00319 1.93026 A60 1.92824 0.00131 0.00000 0.00088 0.00095 1.92919 A61 2.12772 0.00333 0.00000 0.00593 0.00591 2.13363 A62 2.11135 0.00271 0.00000 -0.00418 -0.00427 2.10708 A63 2.03705 -0.00579 0.00000 -0.00331 -0.00327 2.03378 A64 1.96723 -0.00646 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-0.47987 0.00101 0.00000 -0.00128 -0.00124 -0.48111 D61 -1.06590 0.00032 0.00000 0.01153 0.01147 -1.05443 D62 0.97323 0.00037 0.00000 0.01027 0.01019 0.98343 D63 3.10380 0.00052 0.00000 0.01016 0.00999 3.11379 D64 3.08004 0.00016 0.00000 0.00937 0.00941 3.08945 D65 -1.16402 0.00021 0.00000 0.00811 0.00814 -1.15588 D66 0.96655 0.00037 0.00000 0.00801 0.00793 0.97449 D67 1.05468 0.00060 0.00000 0.00973 0.00976 1.06444 D68 3.09381 0.00066 0.00000 0.00847 0.00849 3.10230 D69 -1.05881 0.00081 0.00000 0.00836 0.00828 -1.05053 D70 0.49910 0.00097 0.00000 0.01668 0.01678 0.51588 D71 2.54349 0.00045 0.00000 0.01782 0.01800 2.56149 D72 -1.61461 0.00177 0.00000 0.02335 0.02346 -1.59114 D73 -1.61636 0.00040 0.00000 0.01459 0.01457 -1.60179 D74 0.42803 -0.00012 0.00000 0.01573 0.01578 0.44381 D75 2.55312 0.00121 0.00000 0.02126 0.02125 2.57437 D76 2.62522 0.00030 0.00000 0.01563 0.01562 2.64084 D77 -1.61357 -0.00022 0.00000 0.01677 0.01683 -1.59674 D78 0.51152 0.00110 0.00000 0.02230 0.02230 0.53382 D79 2.98831 -0.00097 0.00000 -0.02687 -0.02664 2.96168 D80 -1.24782 -0.00026 0.00000 -0.02127 -0.02109 -1.26890 D81 0.87374 -0.00010 0.00000 -0.02547 -0.02519 0.84855 D82 0.86714 -0.00059 0.00000 -0.02047 -0.02036 0.84678 D83 2.91419 0.00012 0.00000 -0.01487 -0.01481 2.89938 D84 -1.24744 0.00028 0.00000 -0.01907 -0.01891 -1.26635 D85 -1.15712 -0.00014 0.00000 -0.02162 -0.02158 -1.17869 D86 0.88994 0.00057 0.00000 -0.01602 -0.01603 0.87391 D87 3.01149 0.00073 0.00000 -0.02022 -0.02013 2.99137 D88 1.06864 -0.00084 0.00000 -0.01871 -0.01838 1.05026 D89 -1.94132 -0.00274 0.00000 -0.00402 -0.00375 -1.94508 D90 -1.03072 0.00086 0.00000 -0.01606 -0.01590 -1.04662 D91 2.24250 -0.00104 0.00000 -0.00137 -0.00127 2.24123 D92 -3.10364 -0.00015 0.00000 -0.02209 -0.02187 -3.12551 D93 0.16958 -0.00205 0.00000 -0.00741 -0.00724 0.16234 D94 -3.05031 -0.00612 0.00000 0.01695 0.01697 -3.03334 D95 0.13972 0.00083 0.00000 -0.00725 -0.00726 0.13246 D96 -0.03504 -0.00372 0.00000 0.00276 0.00281 -0.03223 D97 -3.12819 0.00322 0.00000 -0.02144 -0.02142 3.13357 D98 2.13032 -0.01141 0.00000 -0.01405 -0.01392 2.11640 D99 -0.81976 -0.00413 0.00000 -0.09337 -0.09269 -0.91245 D100 -0.88621 -0.01384 0.00000 -0.00078 -0.00078 -0.88699 D101 2.44689 -0.00657 0.00000 -0.08010 -0.07955 2.36734 D102 0.17350 0.00906 0.00000 -0.01051 -0.01047 0.16303 D103 -2.95876 0.01124 0.00000 0.01112 0.01109 -2.94767 D104 -3.01668 0.00218 0.00000 0.01384 0.01387 -3.00280 D105 0.13424 0.00436 0.00000 0.03547 0.03544 0.16968 D106 1.33363 0.01372 0.00000 -0.01295 -0.01262 1.32101 D107 -2.89934 0.00295 0.00000 -0.01538 -0.01558 -2.91493 D108 -1.99782 0.00570 0.00000 0.06286 0.06381 -1.93401 D109 0.05239 -0.00508 0.00000 0.06044 0.06085 0.11324 D110 -2.99910 0.01179 0.00000 0.08779 0.08745 -2.91166 D111 0.54108 0.01548 0.00000 0.01097 0.01102 0.55210 D112 0.13325 0.00965 0.00000 0.06638 0.06616 0.19941 D113 -2.60975 0.01334 0.00000 -0.01043 -0.01027 -2.62002 D114 2.34676 -0.00730 0.00000 -0.06405 -0.06531 2.28145 D115 -1.20157 -0.00907 0.00000 0.00737 0.00717 -1.19440 D116 0.31925 -0.00215 0.00000 -0.08127 -0.08197 0.23728 D117 3.05412 -0.00391 0.00000 -0.00984 -0.00949 3.04462 Item Value Threshold Converged? Maximum Force 0.059365 0.000450 NO RMS Force 0.006912 0.000300 NO Maximum Displacement 0.195100 0.001800 NO RMS Displacement 0.038035 0.001200 NO Predicted change in Energy=-4.914858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:26:44 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 -0.332475 1.753958 1.890554 2 1 0 -0.539176 0.668801 1.682966 3 1 0 -1.152963 2.140172 2.555886 4 6 0 -0.303201 2.494297 0.559399 5 1 0 -0.374215 3.597040 0.754714 6 1 0 -1.203028 2.197537 -0.042530 7 6 0 0.977743 2.197815 -0.216056 8 1 0 1.360894 1.193058 0.105713 9 1 0 0.757386 2.131038 -1.313804 10 6 0 2.067732 3.233265 0.022672 11 1 0 2.106301 3.481247 1.113602 12 1 0 1.812323 4.186296 -0.511043 13 6 0 3.455164 2.768209 -0.382914 14 1 0 3.651156 3.086276 -1.440316 15 1 0 3.519227 1.648311 -0.361721 16 6 0 4.530642 3.348339 0.530056 17 1 0 5.486430 3.443949 -0.048767 18 1 0 4.234932 4.386293 0.836277 19 6 0 4.791441 2.483486 1.755671 20 1 0 3.860387 1.912777 2.024675 21 1 0 5.574139 1.722377 1.497773 22 6 0 5.247299 3.272804 2.973904 23 1 0 6.205948 3.802665 2.732542 24 1 0 4.483883 4.061753 3.207519 25 6 0 5.464538 2.390720 4.198013 26 1 0 5.770976 1.365621 3.859637 27 1 0 6.304642 2.799248 4.820397 28 6 0 4.228649 2.251319 5.077616 29 1 0 4.410548 1.446602 5.842010 30 1 0 4.049810 3.213010 5.631324 31 6 0 3.058014 1.912490 4.231630 32 6 0 3.012392 0.761967 3.457082 33 6 0 1.913998 2.924829 4.028401 34 6 0 1.849610 0.705550 2.612019 35 1 0 3.753020 -0.012519 3.501932 36 6 0 1.682098 3.281628 2.639732 37 1 0 1.411496 3.402248 4.848803 38 6 0 1.012161 1.903148 2.513494 39 1 0 1.579019 -0.191742 2.087646 40 1 0 1.048458 4.137699 2.469505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124004 0.000000 3 H 1.124735 1.817597 0.000000 4 C 1.523462 2.156508 2.198514 0.000000 5 H 2.165370 3.076272 2.443999 1.122156 0.000000 6 H 2.165973 2.398973 2.599532 1.122530 1.811391 7 C 2.520216 2.871448 3.496698 1.526450 2.174400 8 H 2.523443 2.524448 3.635911 2.160617 3.034953 9 H 3.405569 3.577686 4.315555 2.183046 2.776409 10 C 3.382060 4.016096 4.240861 2.540762 2.575136 11 H 3.087849 3.902893 3.808079 2.662125 2.509017 12 H 4.035356 4.766130 4.731342 2.912755 2.594285 13 C 4.532502 4.962875 5.501438 3.884365 4.079866 14 H 5.360885 5.758295 6.320151 4.470597 4.613313 15 H 4.463128 4.648743 5.530255 4.021829 4.494760 16 C 5.295556 5.849118 6.153619 4.908797 4.916294 17 H 6.362130 6.856258 7.250213 5.898434 5.917447 18 H 5.376049 6.109725 6.085354 4.924526 4.676945 19 C 5.177347 5.631504 6.007840 5.233217 5.378282 20 H 4.198012 4.584800 5.046541 4.452040 4.730899 21 H 5.919744 6.206202 6.822615 6.001628 6.280878 22 C 5.883402 6.475387 6.513136 6.102783 6.052384 23 H 6.903414 7.511286 7.546434 6.985943 6.874056 24 H 5.500693 6.250401 5.990921 5.690838 5.461990 25 C 6.271777 6.733131 6.822806 6.820341 6.884952 26 H 6.424967 6.711294 7.088063 7.004363 7.237621 27 H 7.329934 7.824329 7.821654 7.868462 7.859605 28 C 5.586464 6.063016 5.944176 6.403982 6.456377 29 H 6.180998 6.511712 6.498639 7.157030 7.307457 30 H 5.943620 6.566683 6.138254 6.722327 6.595515 31 C 4.123249 4.580636 4.537873 5.012140 5.167868 32 C 3.824421 3.971122 4.479039 4.731881 5.177794 33 C 3.314811 4.075389 3.491453 4.139481 4.050286 34 C 2.526097 2.563355 3.328173 3.470945 4.093373 35 H 4.733736 4.711240 5.440383 5.603174 6.132716 36 C 2.636958 3.560383 3.057372 2.981458 2.807348 37 H 3.809137 4.615125 3.664253 4.707817 4.470825 38 C 1.489415 2.149427 2.178472 2.428605 2.807956 39 H 2.734667 2.321863 3.622264 3.618439 4.466173 40 H 2.815028 3.895187 2.973858 2.859416 2.292776 6 7 8 9 10 6 H 0.000000 7 C 2.187664 0.000000 8 H 2.757653 1.122443 0.000000 9 H 2.337473 1.121636 1.805286 0.000000 10 C 3.431451 1.522243 2.160778 2.172114 0.000000 11 H 3.733123 2.165371 2.609076 3.087869 1.119425 12 H 3.642390 2.176602 3.089279 2.445690 1.121763 13 C 4.705346 2.547706 2.665675 2.924132 1.518468 14 H 5.129012 3.071696 3.349594 3.049982 2.160827 15 H 4.764789 2.604287 2.254806 2.960954 2.183271 16 C 5.875982 3.808343 3.856501 4.372539 2.517261 17 H 6.804588 4.680715 4.702172 5.068324 3.425928 18 H 5.927424 4.062772 4.357817 4.669298 2.586152 19 C 6.264898 4.302744 4.019479 5.081288 3.314218 20 H 5.476549 3.662207 3.232317 4.563079 2.994214 21 H 6.966226 4.928500 4.468718 5.592234 4.093116 22 C 7.201513 5.436962 5.258898 6.312479 4.338315 23 H 8.072817 6.213204 6.097936 6.989569 4.979201 24 H 6.810219 5.242915 5.253920 6.169020 4.082577 25 C 7.904173 6.297027 5.917871 7.252919 5.448086 26 H 8.034657 6.346566 5.794009 7.244752 5.650169 27 H 8.965223 7.355504 7.017744 8.297408 6.415445 28 C 7.464710 6.212424 5.836416 7.274227 5.584464 29 H 8.167249 7.003473 6.501521 8.063481 6.522703 30 H 7.798469 6.682819 6.468605 7.761799 5.948615 31 C 6.042034 4.918419 4.518959 6.007703 4.521110 32 C 5.663737 4.437725 3.760979 5.451676 4.335305 33 C 5.178541 4.406874 4.323475 5.523315 4.020526 34 C 4.311758 3.314365 2.599630 4.317066 3.625140 35 H 6.481510 5.139181 4.325504 6.063001 5.047828 36 C 4.085797 3.134692 3.299477 4.220118 2.645762 37 H 5.675579 5.224136 5.232588 6.326259 4.873473 38 C 3.395141 2.745625 2.534413 3.842532 3.014571 39 H 4.241001 3.373212 2.427613 4.200030 4.029098 40 H 3.891496 3.313667 3.788936 4.292416 2.800699 11 12 13 14 15 11 H 0.000000 12 H 1.795269 0.000000 13 C 2.137152 2.174009 0.000000 14 H 3.010827 2.335573 1.121463 0.000000 15 H 2.744557 3.062219 1.121929 1.802364 0.000000 16 C 2.497123 3.029079 1.525358 2.173600 2.169867 17 H 3.574600 3.776750 2.166638 2.330787 2.681818 18 H 2.329612 2.779264 2.170866 2.685836 3.073106 19 C 2.935601 4.112505 2.537764 3.446438 2.607565 20 H 2.523286 3.974081 2.586978 3.664293 2.425122 21 H 3.907316 4.925191 3.020067 3.767022 2.772340 22 C 3.656507 4.977789 3.838567 4.697639 4.092873 23 H 4.419433 5.474665 4.282870 4.944989 4.629706 24 H 3.220928 4.580443 3.952560 4.821552 4.415285 25 C 4.688347 6.223984 5.016470 5.963464 5.012642 26 H 5.044445 6.536818 5.032840 5.961861 4.792718 27 H 5.641943 7.108382 5.932532 6.805873 5.994793 28 C 4.661597 6.388731 5.539210 6.596521 5.518449 29 H 5.639786 7.390398 6.434990 7.503165 6.270680 30 H 4.925342 6.609260 6.059911 7.084002 6.216622 31 C 3.617853 5.405080 4.709990 5.822420 4.624001 32 C 3.702349 5.377008 4.355069 5.458475 3.952941 33 C 2.973656 4.712557 4.675406 5.740266 4.845557 34 C 3.164749 4.676591 3.975172 5.033374 3.538297 35 H 4.541168 6.123751 4.786773 5.834272 4.211987 36 C 1.596518 3.280666 3.541717 4.534551 3.879625 37 H 3.800094 5.431698 5.652384 6.683482 5.887986 38 C 2.376391 3.873093 3.886615 4.898643 3.823242 39 H 3.836357 5.096551 4.287762 5.242678 3.626237 40 H 1.840769 3.077258 3.975429 4.813131 4.507504 16 17 18 19 20 16 C 0.000000 17 H 1.121475 0.000000 18 H 1.121858 1.799322 0.000000 19 C 1.522537 2.159049 2.185329 0.000000 20 H 2.178065 3.047567 2.769632 1.124693 0.000000 21 H 2.160814 2.315878 3.054096 1.121792 1.803005 22 C 2.547881 3.036942 2.614230 1.521487 2.161998 23 H 2.804284 2.895179 2.796667 2.166873 3.094255 24 H 2.771273 3.462684 2.406262 2.166421 2.531002 25 C 3.904242 4.375489 4.098233 2.535094 2.743197 26 H 4.068870 4.435767 4.541431 2.576002 2.704961 27 H 4.674998 4.979344 4.761893 3.432497 3.817889 28 C 4.687745 5.411486 4.748380 3.377270 3.093651 29 H 5.643393 6.312541 5.807753 4.233011 3.884848 30 H 5.125666 5.863501 4.939974 4.012843 3.838542 31 C 4.234613 5.154064 4.362713 3.075903 2.348287 32 C 4.190691 5.060125 4.636698 3.003905 2.023672 33 C 4.389146 5.445645 4.208594 3.693205 2.971127 34 C 4.301958 5.273052 4.731902 3.542423 2.417766 35 H 4.553253 5.249700 5.165995 3.218352 2.429111 36 C 3.545334 4.661257 3.315072 3.329656 2.645183 37 H 5.327622 6.371265 5.004049 4.672859 4.023840 38 C 4.289791 5.381294 4.400604 3.897953 2.889883 39 H 4.865217 5.748945 5.438585 4.193651 3.104449 40 H 4.063269 5.149619 3.589269 4.154022 3.613184 21 22 23 24 25 21 H 0.000000 22 C 2.165552 0.000000 23 H 2.500287 1.121614 0.000000 24 H 3.095896 1.122417 1.805059 0.000000 25 C 2.783880 1.524371 2.165844 2.176031 0.000000 26 H 2.396752 2.167050 2.720060 3.057939 1.122154 27 H 3.568350 2.179854 2.318561 2.740521 1.122512 28 C 3.860751 2.550819 3.437406 2.615354 1.523337 29 H 4.505818 3.501599 4.294565 3.712807 2.169097 30 H 4.651002 2.915379 3.660541 2.604538 2.175316 31 C 3.720351 2.867978 3.966046 2.775111 2.453812 32 C 3.365090 3.395964 4.468736 3.621624 3.035594 33 C 4.609404 3.513394 4.568444 2.927585 3.594492 34 C 4.018408 4.273879 5.346431 4.307913 4.292188 35 H 3.216052 3.647606 4.600483 4.149763 3.031399 36 C 4.345495 3.580839 4.554703 2.963272 4.186742 37 H 5.601694 4.271461 5.256013 3.545183 4.227750 38 C 4.677180 4.474855 5.534579 4.146577 4.785289 39 H 4.469093 5.122969 6.146515 5.271108 5.120548 40 H 5.221095 4.316564 5.175050 3.514624 5.053854 26 27 28 29 30 26 H 0.000000 27 H 1.806418 0.000000 28 C 2.155622 2.162437 0.000000 29 H 2.405645 2.541837 1.124703 0.000000 30 H 3.084499 2.431680 1.124022 1.815135 0.000000 31 C 2.792420 3.416662 1.483538 2.154002 2.152709 32 C 2.852408 4.104637 2.514673 2.848060 3.436739 33 C 4.163639 4.463270 2.629083 3.421563 2.685909 34 C 4.167656 5.395166 3.758776 4.188127 4.499382 35 H 2.469690 4.019348 2.798922 2.835021 3.876395 36 C 4.677411 5.133800 3.672838 4.589809 3.815808 37 H 4.912369 4.930243 3.051777 3.715552 2.758415 38 C 4.974671 5.842529 4.128164 4.778754 4.545758 39 H 4.810180 6.224585 4.682842 4.979657 5.500437 40 H 5.649695 5.911481 4.524852 5.469867 4.456486 31 32 33 34 35 31 C 0.000000 32 C 1.387699 0.000000 33 C 1.541073 2.492157 0.000000 34 C 2.353738 1.438533 2.633530 0.000000 35 H 2.172822 1.072553 3.505309 2.220482 0.000000 36 C 2.510343 2.964193 1.452406 2.581668 3.985413 37 H 2.304626 3.386862 1.074009 3.530909 4.354013 38 C 2.671627 2.488690 2.037667 1.464673 3.486990 39 H 3.348415 2.199881 3.686700 1.073927 2.599732 40 H 3.477780 4.028389 2.156472 3.527294 5.060126 36 37 38 39 40 36 C 0.000000 37 H 2.228849 0.000000 38 C 1.537843 2.803647 0.000000 39 H 3.518484 4.535285 2.211614 0.000000 40 H 1.078579 2.516693 2.235279 4.378513 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): 0.8004990 0.4784139 0.3514751 Leave Link 202 at Mon Nov 16 11:26:45 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 Mon Nov 16 11:26:45 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= 566.193296276 ECS= 6.367636633 EG= 0.738110546 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 573.299043454 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 660.7388949630 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 Mon Nov 16 11:26:45 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 Mon Nov 16 11:26:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:26:45 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 Mon Nov 16 11:26:45 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= 0.170480472201007 DIIS: error= 4.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.170480472201007 IErMin= 1 ErrMin= 4.96D-03 ErrMax= 4.96D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-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=8.82D-04 MaxDP=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.164724438700887 Delta-E= -0.005756033500 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.164724438700887 IErMin= 2 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 Coeff-Com: -0.563D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.551D+00 0.155D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.40D-04 MaxDP=8.97D-03 DE=-5.76D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.163289563635999 Delta-E= -0.001434875065 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.163289563635999 IErMin= 3 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.200D+00-0.687D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.200D+00-0.684D+00 0.148D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=2.98D-03 DE=-1.43D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.163190755987557 Delta-E= -0.000098807648 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.163190755987557 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.769D-01 0.279D+00-0.774D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.768D-01 0.279D+00-0.773D+00 0.157D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=9.39D-05 MaxDP=1.17D-03 DE=-9.88D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.163171232915715 Delta-E= -0.000019523072 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.163171232915715 IErMin= 5 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.867D-01-0.124D+00-0.451D+00 0.151D+01 Coeff: -0.271D-01 0.867D-01-0.124D+00-0.451D+00 0.151D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=1.02D-03 DE=-1.95D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.163162084233136 Delta-E= -0.000009148683 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.163162084233136 IErMin= 6 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 4.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-02-0.180D-01 0.378D-01 0.461D-01-0.755D+00 0.168D+01 Coeff: 0.559D-02-0.180D-01 0.378D-01 0.461D-01-0.755D+00 0.168D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=8.98D-04 DE=-9.15D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.163157806415711 Delta-E= -0.000004277817 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.163157806415711 IErMin= 7 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.951D-02-0.206D-01 0.896D-01-0.239D+00-0.359D+00 Coeff-Com: 0.152D+01 Coeff: -0.273D-02 0.951D-02-0.206D-01 0.896D-01-0.239D+00-0.359D+00 Coeff: 0.152D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=7.06D-04 DE=-4.28D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.163156106920383 Delta-E= -0.000001699495 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.163156106920383 IErMin= 8 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.912D-02-0.240D-01 0.599D-01-0.427D-01-0.178D+00 Coeff-Com: -0.749D-01 0.125D+01 Coeff: -0.250D-02 0.912D-02-0.240D-01 0.599D-01-0.427D-01-0.178D+00 Coeff: -0.749D-01 0.125D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=3.69D-04 DE=-1.70D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.163155703670782 Delta-E= -0.000000403250 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.163155703670782 IErMin= 9 ErrMin= 6.90D-06 ErrMax= 6.90D-06 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.414D-02-0.860D-02 0.945D-02 0.989D-02 0.284D-01 Coeff-Com: -0.188D+00-0.124D+00 0.127D+01 Coeff: -0.124D-02 0.414D-02-0.860D-02 0.945D-02 0.989D-02 0.284D-01 Coeff: -0.188D+00-0.124D+00 0.127D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=9.40D-06 MaxDP=1.71D-04 DE=-4.03D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.163155625595664 Delta-E= -0.000000078075 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.163155625595664 IErMin=10 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 6.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.877D-03-0.248D-02 0.375D-02 0.246D-02 0.124D-02 Coeff-Com: 0.236D-01-0.107D+00-0.187D+00 0.126D+01 Coeff: -0.235D-03 0.877D-03-0.248D-02 0.375D-02 0.246D-02 0.124D-02 Coeff: 0.236D-01-0.107D+00-0.187D+00 0.126D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=5.06D-05 DE=-7.81D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.163155613623189 Delta-E= -0.000000011972 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.163155613623189 IErMin=11 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-05-0.265D-04 0.578D-04-0.198D-03 0.101D-02-0.560D-03 Coeff-Com: -0.375D-02 0.295D-01-0.253D-01-0.406D+00 0.141D+01 Coeff: 0.676D-05-0.265D-04 0.578D-04-0.198D-03 0.101D-02-0.560D-03 Coeff: -0.375D-02 0.295D-01-0.253D-01-0.406D+00 0.141D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.62D-05 DE=-1.20D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.163155611287039 Delta-E= -0.000000002336 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.163155611287039 IErMin=12 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.405D-04-0.134D-03 0.304D-03-0.534D-03 0.560D-03 Coeff-Com: -0.610D-03-0.893D-02 0.478D-02 0.114D+00-0.749D+00 0.164D+01 Coeff: -0.119D-04 0.405D-04-0.134D-03 0.304D-03-0.534D-03 0.560D-03 Coeff: -0.610D-03-0.893D-02 0.478D-02 0.114D+00-0.749D+00 0.164D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.04D-05 DE=-2.34D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.163155610752028 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.163155610752028 IErMin=13 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-04 0.503D-04-0.124D-03 0.315D-03-0.238D-03-0.159D-03 Coeff-Com: -0.352D-03 0.199D-02-0.172D-02-0.827D-02 0.873D-01-0.466D+00 Coeff-Com: 0.139D+01 Coeff: -0.143D-04 0.503D-04-0.124D-03 0.315D-03-0.238D-03-0.159D-03 Coeff: -0.352D-03 0.199D-02-0.172D-02-0.827D-02 0.873D-01-0.466D+00 Coeff: 0.139D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=3.60D-06 DE=-5.35D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.163155610698595 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.163155610698595 IErMin=14 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 4.96D-13 BMatP= 4.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05 0.198D-04-0.436D-04 0.569D-04-0.947D-04 0.260D-04 Coeff-Com: 0.103D-03-0.250D-03 0.572D-03 0.163D-03-0.152D-02 0.413D-01 Coeff-Com: -0.394D+00 0.135D+01 Coeff: -0.576D-05 0.198D-04-0.436D-04 0.569D-04-0.947D-04 0.260D-04 Coeff: 0.103D-03-0.250D-03 0.572D-03 0.163D-03-0.152D-02 0.413D-01 Coeff: -0.394D+00 0.135D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=1.02D-06 DE=-5.34D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.163155610694503 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.163155610694503 IErMin=15 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 5.74D-14 BMatP= 4.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-05 0.116D-04-0.303D-04 0.643D-04-0.537D-04 0.168D-04 Coeff-Com: 0.773D-05 0.352D-04-0.576D-04 0.101D-03 0.284D-02-0.113D-01 Coeff-Com: 0.710D-01-0.470D+00 0.141D+01 Coeff: -0.331D-05 0.116D-04-0.303D-04 0.643D-04-0.537D-04 0.168D-04 Coeff: 0.773D-05 0.352D-04-0.576D-04 0.101D-03 0.284D-02-0.113D-01 Coeff: 0.710D-01-0.470D+00 0.141D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=2.82D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.163155610694162 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.76D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.163155610694162 IErMin=16 ErrMin= 7.76D-09 ErrMax= 7.76D-09 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 5.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.43D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.120D-06 0.123D-05-0.289D-05-0.113D-04 0.177D-04-0.734D-05 Coeff-Com: -0.668D-05 0.419D-04-0.150D-03-0.327D-03 0.312D-02-0.167D-01 Coeff-Com: 0.108D+00-0.583D+00 0.149D+01 Coeff: -0.120D-06 0.123D-05-0.289D-05-0.113D-04 0.177D-04-0.734D-05 Coeff: -0.668D-05 0.419D-04-0.150D-03-0.327D-03 0.312D-02-0.167D-01 Coeff: 0.108D+00-0.583D+00 0.149D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=8.96D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.96D-09 MaxDP=8.96D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.163155610694 A.U. after 17 cycles Convg = 0.5958D-08 -V/T = 1.0011 KE=-1.436628386957D+02 PE=-1.118796280521D+03 EE= 6.018833798643D+02 Leave Link 502 at Mon Nov 16 11:26:46 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 Mon Nov 16 11:26:46 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 Mon Nov 16 11:26:46 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 200.0498172767 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 Mon Nov 16 11:26:46 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 2.149D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:26:47 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:26:47 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= -230.887976195014 Leave Link 401 at Mon Nov 16 11:26:48 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 Mon Nov 16 11:26:49 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 -0.000768 CU -0.000844 UV -0.000849 TOTAL -230.535933 ITN= 1 MaxIt= 64 E= -230.5334722532 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5365153644 DE=-3.04D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5372024023 DE=-6.87D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5373296355 DE=-1.27D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5373637002 DE=-3.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5373696885 DE=-5.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5373726288 DE=-2.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5373745800 DE=-1.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5373741296 DE= 4.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5373762300 DE=-2.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5373777419 DE=-1.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5373779161 DE=-1.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5373779149 DE= 1.24D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5853324305 ( 1) 0.7877879 ( 9)-0.3194186 ( 14)-0.2043775 ( 22) 0.2025987 ( 4)-0.1713866 ( 11)-0.1485410 ( 2) 0.1331357 ( 47) 0.1169370 ( 5) 0.1093448 ( 13)-0.1007879 ( 6)-0.0988846 ( 20)-0.0755453 ( 101)-0.0739391 ( 64) 0.0640751 ( 31)-0.0576921 ( 67) 0.0517769 ( 28) 0.0515211 ( 73)-0.0508699 ( 52) 0.0496445 ( 69)-0.0478851 ( 58)-0.0476984 ( 37)-0.0468729 ( 21)-0.0450538 ( 36) 0.0422864 ( 38) 0.0412295 ( 17)-0.0400664 ( 23) 0.0396164 ( 125) 0.0388284 ( 7) 0.0366542 ( 19) 0.0342489 ( 41) 0.0337539 ( 48)-0.0336431 ( 45)-0.0336336 ( 29)-0.0327973 ( 152) 0.0321234 ( 80) 0.0314453 ( 78)-0.0297399 ( 3)-0.0284839 ( 108)-0.0284284 ( 131) 0.0281174 ( 30) 0.0281118 ( 33)-0.0267609 ( 158) 0.0251015 ( 53) 0.0244020 ( 24) 0.0243546 ( 68)-0.0243337 ( 66) 0.0232758 ( 88) 0.0224556 ( 162) 0.0221481 ( 34) 0.0219600 ( ( 2) EIGENVALUE -230.5373778299 ( 9) 0.7704280 ( 1) 0.2757313 ( 20) 0.2489539 ( 13)-0.2119474 ( 5) 0.1789700 ( 64)-0.1405939 ( 14)-0.1248429 ( 23)-0.1208812 ( 22)-0.1207029 ( 7)-0.1092483 ( 4)-0.1026881 ( 11)-0.0971660 ( 78) 0.0808874 ( 152)-0.0807795 ( 38)-0.0785940 ( 17)-0.0769647 ( 52) 0.0663215 ( 6) 0.0628411 ( 68) 0.0614149 ( 131)-0.0609675 ( 53)-0.0586484 ( 21) 0.0557652 ( 47) 0.0522138 ( 106)-0.0520902 ( 30) 0.0505335 ( 32) 0.0494245 ( 2)-0.0484116 ( 31) 0.0442542 ( 41) 0.0413413 ( 37)-0.0387234 ( 109) 0.0386353 ( 88) 0.0358288 ( 96) 0.0345983 ( 59)-0.0333119 ( 166)-0.0321788 ( 26) 0.0320274 ( 57) 0.0298596 ( 123) 0.0289428 ( 65) 0.0284872 ( 160) 0.0281555 ( 105) 0.0279584 ( 128) 0.0271692 ( 67) 0.0271656 ( 58)-0.0263818 ( 101)-0.0263689 ( 45) 0.0261783 ( 81) 0.0260167 ( 43)-0.0258865 ( 154) 0.0255236 ( 92)-0.0249845 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190599D+01 2 -0.480822D-03 0.106204D+01 3 0.634216D-02 0.187059D+00 0.175341D+01 4 -0.706593D-01 -0.304331D+00 -0.393072D+00 0.251692D+00 5 0.465669D-02 -0.639869D+00 -0.772439D-01 -0.148915D+00 0.928024D+00 6 0.305897D-02 0.782025D-01 -0.311642D-01 0.819214D-02 0.665626D-04 6 6 0.988425D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192632D+01 2 0.479031D-03 0.167218D+01 3 -0.634092D-02 -0.187055D+00 0.176796D+01 4 0.706667D-01 0.304332D+00 0.393066D+00 0.192848D+00 5 -0.466344D-02 0.639894D+00 0.772506D-01 0.148910D+00 0.360126D+00 6 -0.305917D-02 -0.782043D-01 0.311636D-01 -0.818977D-02 -0.657393D-04 6 6 0.805665D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191615D+01 2 -0.895874D-06 0.136711D+01 3 0.622429D-06 0.223571D-05 0.176069D+01 4 0.371142D-05 0.474892D-06 -0.322710D-05 0.222270D+00 5 -0.337729D-05 0.125077D-04 0.334962D-05 -0.230744D-05 0.644075D+00 6 -0.979481D-07 -0.913669D-06 -0.314336D-06 0.118770D-05 0.411670D-06 6 6 0.897045D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:31:53 2009, MaxMem= 104857600 cpu: 303.6 (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 Mon Nov 16 11:31:53 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 Mon Nov 16 11:31:54 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= -0.0479546 Derivative Coupling -0.0036007971 0.0025638132 0.0125808503 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0038544104 0.0035131142 -0.0065845710 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0130774657 -0.0148181130 -0.0057924249 0.0031793996 0.0004786751 0.0130727415 -0.0558070453 -0.0167199866 -0.0253218876 0.0006340887 -0.0033806692 -0.0054302389 0.0001567091 0.0003801116 -0.0000844342 0.0409369105 0.0350629227 -0.0202237530 -0.0075080607 -0.0089924340 0.0002665353 0.0036520296 0.0023451933 0.0372396084 0.0016871642 0.0000603745 -0.0014839309 -0.0002622746 -0.0004930017 0.0017615050 Unscaled Gradient Difference 0.0061957543 0.0072967652 -0.0074249102 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004308940 0.0068688554 -0.0051906257 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0102769154 -0.0683944796 -0.0275938957 0.0403794005 0.0448304242 0.0529308747 -0.0337288554 0.0532634485 -0.0711209562 -0.0934617135 0.0627499339 -0.0392361034 0.0021966045 0.0017662706 -0.0002175616 0.0291450587 0.0358503236 0.0967758456 0.0068335802 0.0064635309 0.0072062079 0.0405535237 -0.1472791740 -0.0252201950 -0.0078738459 -0.0054691153 0.0121135938 -0.0009473166 0.0020532164 0.0069777258 Gradient of iOther State -0.0034747926 -0.0077893622 0.0042616681 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0055069207 -0.0022364512 -0.0067152365 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0254516024 0.0141000985 0.0160140558 0.0095913102 -0.0394488783 -0.0092091159 -0.0495410486 -0.0200547212 0.0275994060 0.0407565261 -0.0385945649 0.0061378886 -0.0016805699 -0.0008196136 0.0017085623 0.0493087513 0.0398644948 -0.0814085545 -0.0144397555 -0.0120473344 -0.0067841573 -0.0682115688 0.0662898799 0.0542813271 0.0079358469 0.0029311397 -0.0082078888 -0.0012032221 -0.0021946871 0.0023220451 Gradient of iVec State. 0.0027209617 -0.0004925969 -0.0031632421 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0059378147 0.0046324043 -0.0119058622 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0357285179 -0.0542943811 -0.0115798399 0.0499707107 0.0053815459 0.0437217588 -0.0832699040 0.0332087273 -0.0435215502 -0.0527051874 0.0241553690 -0.0330982148 0.0005160346 0.0009466570 0.0014910006 0.0784538100 0.0757148184 0.0153672911 -0.0076061753 -0.0055838036 0.0004220505 -0.0276580451 -0.0809892941 0.0290611321 0.0000620009 -0.0025379755 0.0039057051 -0.0021505388 -0.0001414707 0.0092997709 The angle between DerCp and UGrDif has cos= 0.154 and it is: 1.416 rad or : 81.13 degrees. The length**2 of DerCp is:0.0098 and GrDif is:0.0714 But the length of DerCp is:0.0990 and GrDif is:0.2671 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0990) and UGrDif(L=0.2671) is 81.13 degs Angle of Force (L=0.2095) and UGrDif(L=0.2671) is 42.71 degs Angle of Force (L=0.2095) and DerCp (L=0.0990) is 48.05 degs Projected Gradient of iVec State. 0.0039118533 -0.0072823678 -0.0145419163 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010786063 -0.0030831201 -0.0013441352 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0147683876 -0.0017443301 0.0093976841 0.0256505937 -0.0179458869 0.0011207272 0.0010363707 0.0263079903 0.0230582301 -0.0060374284 -0.0036196179 -0.0066484062 -0.0007873975 -0.0004073501 0.0017030665 0.0143767383 0.0153068823 -0.0093973128 -0.0020348104 0.0019624759 -0.0035559463 -0.0526355531 -0.0090696376 -0.0029745681 0.0020266552 0.0001648745 -0.0004552754 -0.0013540156 -0.0005899124 0.0036378524 Projected Ivec Gradient: RMS= 0.00727 MAX= 0.05264 Leave Link 1003 at Mon Nov 16 11:33:16 2009, MaxMem= 104857600 cpu: 82.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.083269904 RMS 0.019126328 Leave Link 716 at Mon Nov 16 11:33:16 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 11:33:17 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= 85.314797710 ECS= 2.083975449 EG= 0.230383187 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.629156346 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 118.9135781807 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 Mon Nov 16 11:33:22 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 Mon Nov 16 11:33:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:33:22 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. Leave Link 401 at Mon Nov 16 11:33:22 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= 0.225572557405670 DIIS: error= 4.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.225572557405670 IErMin= 1 ErrMin= 4.77D-03 ErrMax= 4.77D-03 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 8.47D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.77D-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=2.09D-03 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.221986281463842 Delta-E= -0.003586275942 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.221986281463842 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 8.47D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: -0.641D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.627D+00 0.163D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=9.45D-03 DE=-3.59D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.220927859449404 Delta-E= -0.001058422014 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.220927859449404 IErMin= 3 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.242D+00-0.760D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.241D+00-0.758D+00 0.152D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.29D-04 MaxDP=2.90D-03 DE=-1.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.220849359652959 Delta-E= -0.000078499796 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.220849359652959 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 8.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.134D+00 0.432D+00-0.103D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D+00 0.432D+00-0.103D+01 0.173D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=1.30D-03 DE=-7.85D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.220831271244123 Delta-E= -0.000018088409 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.220831271244123 IErMin= 5 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.715D-01 0.282D+00-0.117D+01 0.194D+01 Coeff: 0.183D-01-0.715D-01 0.282D+00-0.117D+01 0.194D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=1.39D-03 DE=-1.81D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.220822581689959 Delta-E= -0.000008689554 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.220822581689959 IErMin= 6 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.279D-01-0.142D+00 0.833D+00-0.203D+01 0.232D+01 Coeff: -0.624D-02 0.279D-01-0.142D+00 0.833D+00-0.203D+01 0.232D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=1.13D-03 DE=-8.69D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.220819776515100 Delta-E= -0.000002805175 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.220819776515100 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.185D-02 0.236D-01-0.241D+00 0.700D+00-0.110D+01 Coeff-Com: 0.162D+01 Coeff: -0.146D-02 0.185D-02 0.236D-01-0.241D+00 0.700D+00-0.110D+01 Coeff: 0.162D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=3.36D-04 DE=-2.81D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.220819524192706 Delta-E= -0.000000252322 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.220819524192706 IErMin= 8 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.202D-02-0.770D-02 0.895D-01-0.258D+00 0.404D+00 Coeff-Com: -0.862D+00 0.164D+01 Coeff: 0.102D-02-0.202D-02-0.770D-02 0.895D-01-0.258D+00 0.404D+00 Coeff: -0.862D+00 0.164D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.23D-04 DE=-2.52D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.220819489173209 Delta-E= -0.000000035019 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.220819489173209 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03 0.122D-02 0.308D-02-0.412D-01 0.124D+00-0.188D+00 Coeff-Com: 0.386D+00-0.107D+01 0.179D+01 Coeff: -0.553D-03 0.122D-02 0.308D-02-0.412D-01 0.124D+00-0.188D+00 Coeff: 0.386D+00-0.107D+01 0.179D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=4.33D-05 DE=-3.50D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.220819484325972 Delta-E= -0.000000004847 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.220819484325972 IErMin=10 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.506D-03-0.138D-02 0.174D-01-0.532D-01 0.800D-01 Coeff-Com: -0.162D+00 0.473D+00-0.979D+00 0.163D+01 Coeff: 0.231D-03-0.506D-03-0.138D-02 0.174D-01-0.532D-01 0.800D-01 Coeff: -0.162D+00 0.473D+00-0.979D+00 0.163D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=8.84D-06 DE=-4.85D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.220819484040689 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.220819484040689 IErMin=11 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.445D-03-0.187D-03-0.427D-02 0.162D-01-0.259D-01 Coeff-Com: 0.582D-01-0.181D+00 0.402D+00-0.899D+00 0.163D+01 Coeff: -0.162D-03 0.445D-03-0.187D-03-0.427D-02 0.162D-01-0.259D-01 Coeff: 0.582D-01-0.181D+00 0.402D+00-0.899D+00 0.163D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=2.23D-06 DE=-2.85D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.220819484018378 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.220819484018378 IErMin=12 ErrMin= 4.33D-08 ErrMax= 4.33D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.894D-04 0.488D-04 0.695D-03-0.305D-02 0.494D-02 Coeff-Com: -0.125D-01 0.426D-01-0.980D-01 0.259D+00-0.691D+00 0.150D+01 Coeff: 0.316D-04-0.894D-04 0.488D-04 0.695D-03-0.305D-02 0.494D-02 Coeff: -0.125D-01 0.426D-01-0.980D-01 0.259D+00-0.691D+00 0.150D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=4.67D-07 DE=-2.23D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.220819484016701 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.220819484016701 IErMin=13 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-05 0.355D-04-0.115D-03 0.454D-03-0.894D-03 0.118D-02 Coeff-Com: -0.154D-02 0.234D-02-0.264D-02-0.134D-01 0.112D+00-0.602D+00 Coeff-Com: 0.150D+01 Coeff: -0.995D-05 0.355D-04-0.115D-03 0.454D-03-0.894D-03 0.118D-02 Coeff: -0.154D-02 0.234D-02-0.264D-02-0.134D-01 0.112D+00-0.602D+00 Coeff: 0.150D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.91D-07 DE=-1.68D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.220819484016687 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.37D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.220819484016687 IErMin=14 ErrMin= 4.37D-09 ErrMax= 4.37D-09 EMaxC= 1.00D-01 BMatC= 1.29D-15 BMatP= 1.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-06-0.280D-06 0.345D-04-0.269D-03 0.718D-03-0.108D-02 Coeff-Com: 0.198D-02-0.518D-02 0.103D-01-0.151D-01-0.343D-02 0.209D+00 Coeff-Com: -0.826D+00 0.163D+01 Coeff: -0.949D-06-0.280D-06 0.345D-04-0.269D-03 0.718D-03-0.108D-02 Coeff: 0.198D-02-0.518D-02 0.103D-01-0.151D-01-0.343D-02 0.209D+00 Coeff: -0.826D+00 0.163D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=5.28D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.02D-09 MaxDP=5.28D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.220819484017 A.U. after 15 cycles Convg = 0.8025D-08 -V/T = 1.0045 KE=-4.933234117843D+01 PE=-1.678224878531D+02 EE= 9.846207033485D+01 Leave Link 502 at Mon Nov 16 11:33:22 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 Mon Nov 16 11:33:22 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.220819484017 ONIOM: gridpoint 2 method: high system: model energy: -230.537377829876 ONIOM: gridpoint 3 method: low system: real energy: 0.163155610694 ONIOM: extrapolated energy = -230.595041703199 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=0.0999) and UGrDif(L=0.2660) is 81.84 degs Angle of Force (L=0.2093) and UGrDif(L=0.2660) is 42.84 degs Angle of Force (L=0.2093) and DerCp (L=0.0999) is 48.29 degs Conical Intersection: SCoef= 0.36058098 EDif= -0.04795460 (' Scaled Projected Gradient of iVec State. ') 0.0044157901 -0.0033891932 -0.0124045151 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009011252 -0.0004570841 -0.0023238679 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0188070022 -0.0262615828 -0.0013092761 0.0400033321 -0.0020214899 0.0199653334 -0.0111343962 0.0451687342 -0.0022890146 -0.0392307563 0.0186561747 -0.0206027762 -0.0000066765 0.0002212907 0.0016255045 0.0248685410 0.0281601366 0.0249060620 0.0003666224 0.0042273943 -0.0009955509 -0.0365350224 -0.0626646112 -0.0165362334 -0.0007641824 -0.0017774256 0.0038421209 -0.0016913790 0.0001376562 0.0061222136 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:33:22 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 -0.004415790 0.003389193 0.012404515 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 -0.000901125 0.000457084 0.002323868 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.018807002 0.026261583 0.001309276 32 6 -0.040003332 0.002021490 -0.019965333 33 6 0.011134396 -0.045168734 0.002289015 34 6 0.039230756 -0.018656175 0.020602776 35 1 0.000006677 -0.000221291 -0.001625504 36 6 -0.024868541 -0.028160137 -0.024906062 37 1 -0.000366622 -0.004227394 0.000995551 38 6 0.036535022 0.062664611 0.016536233 39 1 0.000764182 0.001777426 -0.003842121 40 1 0.001691379 -0.000137656 -0.006122214 ------------------------------------------------------------------- Cartesian Forces: Max 0.062664611 RMS 0.011316564 Leave Link 716 at Mon Nov 16 11:33:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058520190 RMS 0.006294546 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 --- 0.00502 0.00532 0.00549 0.00645 0.00744 Eigenvalues --- 0.00866 0.01103 0.01153 0.01572 0.01736 Eigenvalues --- 0.01871 0.02031 0.02114 0.02158 0.02427 Eigenvalues --- 0.02860 0.03469 0.03550 0.03635 0.03683 Eigenvalues --- 0.03833 0.04113 0.04281 0.04663 0.04770 Eigenvalues --- 0.04827 0.04897 0.04925 0.04964 0.04973 Eigenvalues --- 0.05093 0.05390 0.05751 0.06118 0.06614 Eigenvalues --- 0.06886 0.07066 0.07309 0.08143 0.08170 Eigenvalues --- 0.08236 0.08404 0.08430 0.08441 0.08535 Eigenvalues --- 0.08580 0.08620 0.08763 0.09041 0.09412 Eigenvalues --- 0.11154 0.12139 0.12239 0.12301 0.12324 Eigenvalues --- 0.12358 0.12428 0.13274 0.13518 0.14665 Eigenvalues --- 0.15696 0.15998 0.16011 0.16371 0.18094 Eigenvalues --- 0.18870 0.20526 0.21777 0.21920 0.21938 Eigenvalues --- 0.22098 0.23392 0.24127 0.27275 0.29647 Eigenvalues --- 0.29890 0.30099 0.30404 0.30514 0.30598 Eigenvalues --- 0.30640 0.30761 0.30822 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.32781 0.34792 0.35271 Eigenvalues --- 0.36482 0.36490 0.36517 0.36576 0.40393 Eigenvalues --- 0.42766 0.45214 0.68091 3.081161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.60 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.04234499 RMS(Int)= 0.00085773 Iteration 2 RMS(Cart)= 0.00149746 RMS(Int)= 0.00023934 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00023934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12406 -0.00002 0.00000 -0.00002 -0.00002 2.12404 R2 2.12544 0.00003 0.00000 0.00005 0.00005 2.12549 R3 2.87893 0.00143 0.00000 -0.00148 -0.00160 2.87733 R4 2.81459 -0.00107 0.00000 0.00158 0.00175 2.81634 R5 2.12057 0.00000 0.00000 -0.00001 -0.00001 2.12055 R6 2.12127 0.00000 0.00000 0.00001 0.00001 2.12128 R7 2.88457 0.00120 0.00000 0.00226 0.00216 2.88673 R8 2.12111 0.00002 0.00000 0.00004 0.00004 2.12115 R9 2.11958 -0.00001 0.00000 -0.00001 -0.00001 2.11958 R10 2.87662 -0.00010 0.00000 0.00133 0.00107 2.87769 R11 2.11541 -0.00305 0.00000 -0.00024 0.00006 2.11546 R12 2.11983 -0.00002 0.00000 -0.00004 -0.00004 2.11979 R13 2.86949 -0.00069 0.00000 0.00082 0.00088 2.87037 R14 3.01698 -0.00340 0.00000 -0.00290 -0.00257 3.01441 R15 2.11926 0.00000 0.00000 -0.00001 -0.00001 2.11925 R16 2.12014 0.00004 0.00000 0.00007 0.00007 2.12021 R17 2.88251 0.00041 0.00000 0.00163 0.00133 2.88384 R18 2.11928 0.00001 0.00000 0.00001 0.00001 2.11929 R19 2.12000 -0.00004 0.00000 -0.00006 -0.00006 2.11995 R20 2.87718 0.00129 0.00000 0.00143 0.00128 2.87845 R21 2.12536 0.00001 0.00000 0.00001 0.00001 2.12537 R22 2.11988 0.00001 0.00000 0.00002 0.00002 2.11990 R23 2.87519 0.00104 0.00000 0.00155 0.00120 2.87639 R24 2.11954 0.00002 0.00000 0.00003 0.00003 2.11957 R25 2.12106 -0.00002 0.00000 -0.00001 -0.00001 2.12105 R26 2.88064 0.00139 0.00000 0.00141 0.00126 2.88190 R27 2.12056 0.00000 0.00000 -0.00002 -0.00002 2.12054 R28 2.12124 0.00001 0.00000 0.00001 0.00001 2.12125 R29 2.87869 0.00144 0.00000 0.00005 -0.00003 2.87866 R30 2.12538 -0.00003 0.00000 -0.00005 -0.00005 2.12533 R31 2.12409 0.00002 0.00000 0.00005 0.00005 2.12414 R32 2.80348 0.00024 0.00000 0.00167 0.00194 2.80542 R33 2.62237 -0.00226 0.00000 -0.00020 -0.00022 2.62215 R34 2.91221 -0.03326 0.00000 0.00273 0.00267 2.91487 R35 2.71843 -0.04531 0.00000 -0.01019 -0.01018 2.70826 R36 2.02683 0.00009 0.00000 0.00031 0.00031 2.02715 R37 2.74465 0.00783 0.00000 -0.01512 -0.01486 2.72979 R38 2.02958 -0.00094 0.00000 0.00008 0.00008 2.02966 R39 2.76783 0.01408 0.00000 0.00604 0.00607 2.77390 R40 2.02943 0.00017 0.00000 -0.00013 -0.00013 2.02930 R41 2.90610 -0.05852 0.00000 -0.00962 -0.00938 2.89672 R42 2.03822 -0.00013 0.00000 -0.00114 -0.00114 2.03708 A1 1.88243 -0.00006 0.00000 0.00343 0.00340 1.88583 A2 1.88738 -0.00082 0.00000 -0.00383 -0.00390 1.88348 A3 1.91768 -0.00004 0.00000 0.00013 0.00027 1.91795 A4 1.94338 0.00112 0.00000 0.01262 0.01269 1.95607 A5 1.95711 0.00027 0.00000 0.00818 0.00800 1.96512 A6 1.87489 -0.00052 0.00000 -0.02090 -0.02100 1.85388 A7 1.90102 0.00086 0.00000 -0.00077 -0.00106 1.89996 A8 1.90145 0.00033 0.00000 0.00609 0.00633 1.90778 A9 1.94510 -0.00202 0.00000 -0.01268 -0.01264 1.93246 A10 1.87800 -0.00031 0.00000 0.00250 0.00250 1.88050 A11 1.90964 0.00039 0.00000 0.00090 0.00111 1.91075 A12 1.92722 0.00081 0.00000 0.00444 0.00417 1.93139 A13 1.89092 -0.00043 0.00000 -0.00381 -0.00380 1.88712 A14 1.92186 0.00145 0.00000 0.00169 0.00138 1.92324 A15 1.97044 -0.00182 0.00000 0.00324 0.00370 1.97414 A16 1.86955 -0.00027 0.00000 -0.00001 0.00007 1.86962 A17 1.89601 0.00081 0.00000 -0.00476 -0.00513 1.89089 A18 1.91204 0.00032 0.00000 0.00330 0.00337 1.91541 A19 1.90518 -0.00071 0.00000 -0.00018 -0.00023 1.90496 A20 1.91798 -0.00082 0.00000 0.00141 0.00180 1.91978 A21 1.98672 0.00399 0.00000 0.00029 -0.00044 1.98628 A22 1.85804 0.00037 0.00000 0.00111 0.00102 1.85907 A23 1.87200 -0.00275 0.00000 -0.00473 -0.00432 1.86768 A24 1.91894 -0.00035 0.00000 0.00198 0.00207 1.92101 A25 1.90145 0.00155 0.00000 -0.00126 -0.00134 1.90011 A26 1.93140 0.00212 0.00000 0.00075 0.00072 1.93212 A27 1.94752 -0.00624 0.00000 0.00136 0.00156 1.94908 A28 1.86600 -0.00098 0.00000 -0.00069 -0.00066 1.86534 A29 1.91055 0.00272 0.00000 -0.00081 -0.00073 1.90982 A30 1.90506 0.00110 0.00000 0.00053 0.00034 1.90539 A31 1.90118 0.00145 0.00000 -0.00124 -0.00099 1.90019 A32 1.90647 -0.00036 0.00000 -0.00050 -0.00031 1.90616 A33 1.96767 -0.00186 0.00000 0.00425 0.00352 1.97119 A34 1.86152 -0.00027 0.00000 -0.00133 -0.00144 1.86008 A35 1.89433 0.00027 0.00000 -0.00159 -0.00140 1.89293 A36 1.92941 0.00088 0.00000 0.00007 0.00031 1.92972 A37 1.91662 -0.00026 0.00000 0.00062 0.00056 1.91719 A38 1.89637 -0.00114 0.00000 -0.00103 -0.00098 1.89539 A39 1.98360 0.00234 0.00000 0.00077 0.00080 1.98439 A40 1.86325 0.00035 0.00000 -0.00006 -0.00006 1.86319 A41 1.89628 -0.00165 0.00000 0.00002 -0.00002 1.89626 A42 1.90393 0.00027 0.00000 -0.00039 -0.00036 1.90358 A43 1.90589 0.00080 0.00000 0.00101 0.00107 1.90696 A44 1.90447 -0.00051 0.00000 -0.00239 -0.00242 1.90205 A45 1.96652 -0.00056 0.00000 0.00250 0.00245 1.96897 A46 1.86927 -0.00008 0.00000 -0.00035 -0.00036 1.86891 A47 1.90113 -0.00025 0.00000 -0.00028 -0.00022 1.90092 A48 1.91402 0.00063 0.00000 -0.00061 -0.00065 1.91337 A49 1.90221 -0.00082 0.00000 -0.00261 -0.00236 1.89985 A50 1.91910 -0.00077 0.00000 0.00364 0.00366 1.92276 A51 1.98342 0.00265 0.00000 -0.00273 -0.00321 1.98021 A52 1.87054 0.00040 0.00000 0.00062 0.00056 1.87110 A53 1.88817 -0.00143 0.00000 -0.00310 -0.00303 1.88514 A54 1.89689 -0.00014 0.00000 0.00425 0.00445 1.90134 A55 1.90361 -0.00003 0.00000 0.00117 0.00127 1.90488 A56 1.91265 0.00184 0.00000 0.00292 0.00263 1.91528 A57 1.90902 -0.00332 0.00000 -0.01090 -0.01059 1.89843 A58 1.87873 -0.00044 0.00000 0.00284 0.00287 1.88161 A59 1.93026 0.00111 0.00000 0.00338 0.00314 1.93340 A60 1.92919 0.00090 0.00000 0.00088 0.00092 1.93011 A61 2.13363 0.00299 0.00000 0.00517 0.00525 2.13888 A62 2.10708 0.00280 0.00000 -0.00495 -0.00508 2.10200 A63 2.03378 -0.00553 0.00000 -0.00194 -0.00197 2.03181 A64 1.96814 -0.00422 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-2.59922 D42 1.56700 0.00034 0.00000 -0.01027 -0.01002 1.55699 D43 -2.63973 0.00000 0.00000 0.00804 0.00797 -2.63176 D44 -0.61266 0.00028 0.00000 0.00549 0.00552 -0.60714 D45 1.53962 -0.00014 0.00000 0.00816 0.00814 1.54777 D46 -0.53357 -0.00027 0.00000 0.00680 0.00680 -0.52677 D47 1.49349 0.00002 0.00000 0.00425 0.00436 1.49785 D48 -2.63741 -0.00041 0.00000 0.00692 0.00698 -2.63043 D49 1.50333 0.00072 0.00000 0.00582 0.00578 1.50911 D50 -2.75280 0.00101 0.00000 0.00326 0.00334 -2.74946 D51 -0.60051 0.00058 0.00000 0.00593 0.00596 -0.59455 D52 -0.49253 0.00130 0.00000 0.00022 0.00024 -0.49229 D53 1.53951 0.00092 0.00000 -0.00009 -0.00007 1.53944 D54 -2.62059 0.00200 0.00000 -0.00082 -0.00070 -2.62129 D55 -2.60029 0.00047 0.00000 0.00015 0.00020 -2.60009 D56 -0.56825 0.00010 0.00000 -0.00016 -0.00011 -0.56836 D57 1.55484 0.00118 0.00000 -0.00088 -0.00074 1.55409 D58 1.64695 0.00015 0.00000 0.00265 0.00259 1.64953 D59 -2.60420 -0.00022 0.00000 0.00234 0.00227 -2.60192 D60 -0.48111 0.00085 0.00000 0.00162 0.00164 -0.47947 D61 -1.05443 0.00018 0.00000 0.00989 0.00981 -1.04462 D62 0.98343 0.00024 0.00000 0.00869 0.00862 0.99205 D63 3.11379 0.00031 0.00000 0.00790 0.00771 3.12150 D64 3.08945 0.00014 0.00000 0.00855 0.00856 3.09801 D65 -1.15588 0.00020 0.00000 0.00735 0.00737 -1.14850 D66 0.97449 0.00027 0.00000 0.00655 0.00646 0.98095 D67 1.06444 0.00049 0.00000 0.00882 0.00884 1.07327 D68 3.10230 0.00055 0.00000 0.00762 0.00764 3.10994 D69 -1.05053 0.00062 0.00000 0.00682 0.00674 -1.04379 D70 0.51588 0.00080 0.00000 0.01918 0.01926 0.53514 D71 2.56149 0.00036 0.00000 0.02049 0.02064 2.58213 D72 -1.59114 0.00146 0.00000 0.02679 0.02688 -1.56426 D73 -1.60179 0.00033 0.00000 0.01645 0.01644 -1.58535 D74 0.44381 -0.00011 0.00000 0.01776 0.01782 0.46163 D75 2.57437 0.00100 0.00000 0.02407 0.02406 2.59843 D76 2.64084 0.00022 0.00000 0.01738 0.01736 2.65820 D77 -1.59674 -0.00022 0.00000 0.01869 0.01874 -1.57800 D78 0.53382 0.00089 0.00000 0.02500 0.02498 0.55880 D79 2.96168 -0.00081 0.00000 -0.03132 -0.03112 2.93055 D80 -1.26890 -0.00030 0.00000 -0.02553 -0.02538 -1.29428 D81 0.84855 -0.00012 0.00000 -0.02948 -0.02925 0.81930 D82 0.84678 -0.00047 0.00000 -0.02404 -0.02394 0.82284 D83 2.89938 0.00004 0.00000 -0.01824 -0.01819 2.88119 D84 -1.26635 0.00022 0.00000 -0.02220 -0.02207 -1.28842 D85 -1.17869 -0.00010 0.00000 -0.02536 -0.02533 -1.20402 D86 0.87391 0.00042 0.00000 -0.01957 -0.01958 0.85433 D87 2.99137 0.00060 0.00000 -0.02352 -0.02346 2.96791 D88 1.05026 -0.00079 0.00000 -0.02395 -0.02362 1.02664 D89 -1.94508 -0.00248 0.00000 -0.00940 -0.00916 -1.95424 D90 -1.04662 0.00066 0.00000 -0.02055 -0.02039 -1.06701 D91 2.24123 -0.00103 0.00000 -0.00600 -0.00593 2.23530 D92 -3.12551 -0.00008 0.00000 -0.02680 -0.02658 3.13109 D93 0.16234 -0.00177 0.00000 -0.01226 -0.01212 0.15021 D94 -3.03334 -0.00421 0.00000 0.01423 0.01424 -3.01910 D95 0.13246 0.00107 0.00000 -0.00937 -0.00934 0.12311 D96 -0.03223 -0.00197 0.00000 -0.00002 0.00004 -0.03218 D97 3.13357 0.00332 0.00000 -0.02361 -0.02354 3.11004 D98 2.11640 -0.00737 0.00000 -0.00312 -0.00293 2.11347 D99 -0.91245 -0.00151 0.00000 -0.07855 -0.07802 -0.99047 D100 -0.88699 -0.00961 0.00000 0.01003 0.01006 -0.87693 D101 2.36734 -0.00375 0.00000 -0.06540 -0.06503 2.30231 D102 0.16303 0.00760 0.00000 -0.01757 -0.01742 0.14561 D103 -2.94767 0.00905 0.00000 0.00037 0.00046 -2.94721 D104 -3.00280 0.00234 0.00000 0.00612 0.00620 -2.99661 D105 0.16968 0.00380 0.00000 0.02406 0.02407 0.19376 D106 1.32101 0.01058 0.00000 -0.01571 -0.01541 1.30560 D107 -2.91493 0.00266 0.00000 -0.01120 -0.01127 -2.92620 D108 -1.93401 0.00431 0.00000 0.05915 0.05980 -1.87421 D109 0.11324 -0.00361 0.00000 0.06366 0.06394 0.17717 D110 -2.91166 0.00977 0.00000 0.08902 0.08883 -2.82283 D111 0.55210 0.01277 0.00000 0.02217 0.02223 0.57433 D112 0.19941 0.00839 0.00000 0.07137 0.07130 0.27071 D113 -2.62002 0.01139 0.00000 0.00452 0.00470 -2.61531 D114 2.28145 -0.00531 0.00000 -0.06545 -0.06639 2.21506 D115 -1.19440 -0.00636 0.00000 -0.00005 -0.00029 -1.19469 D116 0.23728 -0.00202 0.00000 -0.08189 -0.08238 0.15490 D117 3.04462 -0.00307 0.00000 -0.01649 -0.01629 3.02834 Item Value Threshold Converged? Maximum Force 0.058520 0.000450 NO RMS Force 0.006295 0.000300 NO Maximum Displacement 0.242277 0.001800 NO RMS Displacement 0.042288 0.001200 NO Predicted change in Energy=-4.032864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:33:25 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 -0.313848 1.777817 1.909617 2 1 0 -0.515446 0.688491 1.719649 3 1 0 -1.112747 2.164810 2.600328 4 6 0 -0.320678 2.496454 0.567279 5 1 0 -0.396436 3.601399 0.747759 6 1 0 -1.226095 2.182402 -0.017248 7 6 0 0.956744 2.194365 -0.214048 8 1 0 1.334998 1.188635 0.110546 9 1 0 0.732416 2.124557 -1.310798 10 6 0 2.058013 3.219370 0.021586 11 1 0 2.094884 3.474808 1.110885 12 1 0 1.818515 4.171344 -0.521276 13 6 0 3.442905 2.731757 -0.367606 14 1 0 3.647558 3.030420 -1.429013 15 1 0 3.494473 1.611650 -0.328708 16 6 0 4.521661 3.314936 0.540715 17 1 0 5.478547 3.396303 -0.038481 18 1 0 4.234065 4.359425 0.831967 19 6 0 4.778156 2.465628 1.778885 20 1 0 3.844434 1.903412 2.056409 21 1 0 5.556623 1.697027 1.530536 22 6 0 5.239836 3.268702 2.986682 23 1 0 6.196307 3.797943 2.735454 24 1 0 4.475605 4.058838 3.213484 25 6 0 5.463669 2.402892 4.222001 26 1 0 5.788456 1.380098 3.893958 27 1 0 6.291795 2.829232 4.848493 28 6 0 4.219397 2.247132 5.086888 29 1 0 4.394519 1.431811 5.841526 30 1 0 4.026483 3.200817 5.649695 31 6 0 3.067346 1.915578 4.211225 32 6 0 3.048454 0.793385 3.395318 33 6 0 1.919232 2.926646 4.014170 34 6 0 1.911983 0.757720 2.522921 35 1 0 3.804006 0.032156 3.415258 36 6 0 1.690202 3.334533 2.647465 37 1 0 1.362347 3.318717 4.844678 38 6 0 1.057567 1.950000 2.467012 39 1 0 1.657892 -0.120404 1.959438 40 1 0 1.043560 4.182778 2.491362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123994 0.000000 3 H 1.124759 1.819857 0.000000 4 C 1.522615 2.152817 2.206954 0.000000 5 H 2.163836 3.073071 2.451306 1.122148 0.000000 6 H 2.169953 2.398668 2.620088 1.122534 1.813042 7 C 2.509556 2.859053 3.493476 1.527592 2.176215 8 H 2.510476 2.502699 3.625381 2.158763 3.037324 9 H 3.403817 3.578135 4.324713 2.185060 2.773630 10 C 3.356853 3.988917 4.220868 2.545301 2.587970 11 H 3.052825 3.866262 3.771396 2.662259 2.520825 12 H 4.023082 4.753881 4.728941 2.926834 2.615587 13 C 4.495436 4.919361 5.466628 3.885091 4.091559 14 H 5.329934 5.720953 6.296457 4.474058 4.627984 15 H 4.420522 4.596459 5.487413 4.017592 4.500783 16 C 5.255356 5.801770 6.108301 4.911096 4.930781 17 H 6.321900 6.808173 7.205903 5.899803 5.930907 18 H 5.339433 6.068080 6.044157 4.928124 4.692892 19 C 5.139910 5.584259 5.955501 5.240901 5.397184 20 H 4.162768 4.538501 4.993778 4.462888 4.751916 21 H 5.883252 6.158159 6.770802 6.009127 6.299069 22 C 5.850317 6.433205 6.459346 6.113035 6.073798 23 H 6.866224 7.466470 7.490504 6.990418 6.888673 24 H 5.462782 6.204947 5.932367 5.696295 5.479583 25 C 6.254402 6.704532 6.777592 6.842837 6.917197 26 H 6.429145 6.704112 7.065115 7.045180 7.285989 27 H 7.305955 7.791724 7.766784 7.884436 7.883190 28 C 5.555683 6.015513 5.884005 6.411030 6.478271 29 H 6.143968 6.453692 6.432156 7.154316 7.321668 30 H 5.903523 6.510465 6.064952 6.724946 6.614504 31 C 4.092536 4.533221 4.486679 5.009438 5.180288 32 C 3.805455 3.939574 4.452910 4.716916 5.173178 33 C 3.276522 4.025148 3.431070 4.133198 4.060425 34 C 2.524096 2.557821 3.336897 3.439841 4.070197 35 H 4.719217 4.686526 5.420958 5.585406 6.123623 36 C 2.642726 3.567529 3.037597 3.012173 2.834459 37 H 3.714645 4.495554 3.534785 4.669565 4.467435 38 C 1.490340 2.150424 2.184989 2.409804 2.792324 39 H 2.737423 2.331353 3.648203 3.563817 4.420435 40 H 2.822201 3.903342 2.955288 2.899471 2.334896 6 7 8 9 10 6 H 0.000000 7 C 2.191726 0.000000 8 H 2.750110 1.122466 0.000000 9 H 2.347846 1.121631 1.805345 0.000000 10 C 3.444151 1.522811 2.157441 2.175102 0.000000 11 H 3.737901 2.165720 2.608580 3.089344 1.119456 12 H 3.671456 2.178414 3.086996 2.447917 1.121745 13 C 4.714245 2.548209 2.655772 2.933437 1.518935 14 H 5.144386 3.068486 3.333218 3.054933 2.160230 15 H 4.765137 2.606294 2.243928 2.975993 2.184236 16 C 5.884781 3.812345 3.854999 4.382177 2.519561 17 H 6.813680 4.682113 4.697340 5.075617 3.425634 18 H 5.939188 4.064784 4.356483 4.674145 2.586822 19 C 6.273543 4.318397 4.033534 5.102008 3.324967 20 H 5.485268 3.684886 3.254928 4.590386 3.010574 21 H 6.973987 4.944674 4.482962 5.615063 4.103015 22 C 7.211928 5.453783 5.276987 6.332001 4.349509 23 H 8.079567 6.222865 6.109906 7.001892 4.982500 24 H 6.816746 5.254200 5.265900 6.182397 4.091170 25 C 7.922929 6.327274 5.951841 7.285197 5.468878 26 H 8.071255 6.394074 5.846722 7.294330 5.682816 27 H 8.978447 7.382083 7.050499 8.327072 6.432430 28 C 7.463899 6.224758 5.848432 7.287280 5.592327 29 H 8.153523 7.004982 6.501072 8.065150 6.521223 30 H 7.793651 6.694754 6.478823 7.775454 5.962453 31 C 6.031984 4.910744 4.510549 5.999026 4.502412 32 C 5.643292 4.400627 3.725839 5.411430 4.271820 33 C 5.167139 4.397778 4.312806 5.514269 4.005706 34 C 4.281322 3.235341 2.517569 4.237573 3.512510 35 H 6.458141 5.094498 4.284223 6.012355 4.972307 36 C 4.114960 3.166418 3.341707 4.248440 2.654014 37 H 5.624018 5.198019 5.191340 6.301803 4.874017 38 C 3.382407 2.694061 2.491903 3.795792 2.931263 39 H 4.186597 3.251739 2.288285 4.073180 3.881941 40 H 3.930135 3.358656 3.836420 4.334686 2.838497 11 12 13 14 15 11 H 0.000000 12 H 1.795965 0.000000 13 C 2.134297 2.175929 0.000000 14 H 3.009877 2.339036 1.121457 0.000000 15 H 2.739093 3.065607 1.121967 1.801947 0.000000 16 C 2.497979 3.027913 1.526060 2.173668 2.170758 17 H 3.574406 3.772215 2.166514 2.328083 2.684356 18 H 2.331617 2.775162 2.171224 2.687429 3.073179 19 C 2.943572 4.118213 2.541878 3.447876 2.611334 20 H 2.534606 3.986518 2.592919 3.668389 2.428246 21 H 3.914109 4.930074 3.023477 3.765820 2.777866 22 C 3.667672 4.982566 3.842983 4.700052 4.096818 23 H 4.423269 5.469075 4.283335 4.942469 4.633451 24 H 3.229527 4.584890 3.956238 4.826602 4.415707 25 C 4.709221 6.238048 5.025548 5.968753 5.021230 26 H 5.076985 6.560928 5.048715 5.970011 4.811121 27 H 5.656902 7.116594 5.944188 6.814657 6.009236 28 C 4.672188 6.396744 5.530761 6.587679 5.500730 29 H 5.642794 7.390947 6.414730 7.481594 6.238126 30 H 4.940339 6.625551 6.063704 7.090891 6.208848 31 C 3.604024 5.389307 4.666143 5.778564 4.570098 32 C 3.649377 5.316301 4.251173 5.351394 3.838861 33 C 2.959797 4.704220 4.643223 5.711928 4.803247 34 C 3.067551 4.574790 3.820431 4.878029 3.371240 35 H 4.481415 6.047425 4.661362 5.699212 4.075278 36 C 1.595156 3.279883 3.539204 4.532262 3.883467 37 H 3.808174 5.452387 5.642797 6.683151 5.850125 38 C 2.289136 3.800431 3.786297 4.801497 3.724116 39 H 3.719751 4.959722 4.090993 5.036672 3.407147 40 H 1.874092 3.110736 4.004500 4.845418 4.535468 16 17 18 19 20 16 C 0.000000 17 H 1.121481 0.000000 18 H 1.121827 1.798337 0.000000 19 C 1.523213 2.158593 2.186127 0.000000 20 H 2.179074 3.047559 2.771835 1.124697 0.000000 21 H 2.160676 2.314185 3.053771 1.121800 1.802977 22 C 2.549641 3.037248 2.616113 1.522120 2.162538 23 H 2.802609 2.893305 2.790863 2.168234 3.095425 24 H 2.774744 3.467005 2.412533 2.165162 2.526472 25 C 3.907822 4.374791 4.102716 2.538244 2.749762 26 H 4.073402 4.430035 4.546241 2.583141 2.725741 27 H 4.682546 4.986528 4.765315 3.441774 3.826545 28 C 4.679665 5.401432 4.750405 3.361970 3.072873 29 H 5.626804 6.293556 5.804512 4.209634 3.853844 30 H 5.134190 5.873845 4.959432 4.011071 3.824671 31 C 4.188780 5.105531 4.330474 3.024187 2.290687 32 C 4.083787 4.946869 4.548965 2.898469 1.912700 33 C 4.357556 5.414174 4.187807 3.658207 2.930228 34 C 4.156791 5.122820 4.606916 3.418405 2.294474 35 H 4.422066 5.103909 5.058023 3.090060 2.312942 36 C 3.529297 4.644317 3.289024 3.323385 2.652955 37 H 5.339043 6.387047 5.042984 4.668469 3.992279 38 C 4.192089 5.283403 4.309158 3.818661 2.817338 39 H 4.692068 5.563840 5.289303 4.056625 2.980973 40 H 4.081098 5.166020 3.600573 4.171742 3.637251 21 22 23 24 25 21 H 0.000000 22 C 2.165843 0.000000 23 H 2.504970 1.121627 0.000000 24 H 3.095006 1.122409 1.804825 0.000000 25 C 2.784038 1.525038 2.166275 2.176128 0.000000 26 H 2.395820 2.165862 2.711909 3.059783 1.122144 27 H 3.582067 2.183138 2.326468 2.735641 1.122519 28 C 3.839066 2.548680 3.441283 2.618695 1.523321 29 H 4.472747 3.498410 4.300315 3.716780 2.170010 30 H 4.644371 2.927196 3.682051 2.621648 2.177269 31 C 3.664745 2.837281 3.938476 2.751771 2.445395 32 C 3.253443 3.331116 4.401337 3.568334 3.017812 33 C 4.572855 3.492727 4.548367 2.908264 3.588948 34 C 3.892368 4.194605 5.257715 4.236321 4.267077 35 H 3.065230 3.566583 4.512913 4.087288 3.004281 36 C 4.344901 3.566413 4.530725 2.933166 4.193587 37 H 5.586176 4.299950 5.295814 3.591789 4.248212 38 C 4.602443 4.415926 5.467504 4.085022 4.764330 39 H 4.322859 5.037022 6.045895 5.194054 5.096092 40 H 5.241172 4.323148 5.172860 3.509381 5.069563 26 27 28 29 30 26 H 0.000000 27 H 1.806786 0.000000 28 C 2.153318 2.165758 0.000000 29 H 2.395571 2.557060 1.124676 0.000000 30 H 3.082561 2.431386 1.124047 1.817039 0.000000 31 C 2.791386 3.411443 1.484565 2.157151 2.154293 32 C 2.846136 4.095809 2.519107 2.864161 3.440129 33 C 4.168591 4.452515 2.627398 3.420644 2.681533 34 C 4.158623 5.374216 3.757185 4.198872 4.496282 35 H 2.446251 4.008352 2.805889 2.862607 3.883634 36 C 4.708423 5.125867 3.678322 4.597359 3.806505 37 H 4.924689 4.953692 3.060995 3.707855 2.785601 38 C 4.974161 5.817357 4.116941 4.774004 4.528629 39 H 4.801607 6.206451 4.684813 4.996909 5.500793 40 H 5.686504 5.910341 4.535352 5.479083 4.453891 31 32 33 34 35 31 C 0.000000 32 C 1.387580 0.000000 33 C 1.542483 2.491771 0.000000 34 C 2.350717 1.433148 2.632132 0.000000 35 H 2.173363 1.072719 3.505587 2.214150 0.000000 36 C 2.520974 2.976838 1.444545 2.589337 3.995418 37 H 2.297191 3.364655 1.074051 3.500195 4.336638 38 C 2.661330 2.482567 2.022375 1.467885 3.481411 39 H 3.346988 2.197822 3.684390 1.073860 2.597785 40 H 3.491968 4.040386 2.159540 3.533579 5.069646 36 37 38 39 40 36 C 0.000000 37 H 2.221595 0.000000 38 C 1.532880 2.760358 0.000000 39 H 3.522927 4.498834 2.214632 0.000000 40 H 1.077977 2.527117 2.232954 4.379237 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): 0.8205797 0.4777720 0.3551737 Leave Link 202 at Mon Nov 16 11:33:25 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Mon Nov 16 11:33:25 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= 568.196383870 ECS= 6.384145340 EG= 0.739150671 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 575.319679881 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 662.7595313898 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 Mon Nov 16 11:33:25 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Mon Nov 16 11:33:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:33:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Mon Nov 16 11:33:26 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= 0.181784328820982 DIIS: error= 4.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.181784328820982 IErMin= 1 ErrMin= 4.91D-03 ErrMax= 4.91D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.91D-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=9.50D-04 MaxDP=1.41D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.175108098026726 Delta-E= -0.006676230794 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.175108098026726 IErMin= 2 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.566D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D+00 0.155D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.90D-04 MaxDP=1.09D-02 DE=-6.68D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.173439505809370 Delta-E= -0.001668592217 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.173439505809370 IErMin= 3 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: 0.201D+00-0.688D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.200D+00-0.685D+00 0.149D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=2.78D-03 DE=-1.67D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.173336476707505 Delta-E= -0.000103029102 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.173336476707505 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.684D-01 0.250D+00-0.692D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.683D-01 0.249D+00-0.691D+00 0.151D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.77D-05 MaxDP=1.04D-03 DE=-1.03D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.173322192972478 Delta-E= -0.000014283735 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.173322192972478 IErMin= 5 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.613D-01-0.811D-01-0.412D+00 0.145D+01 Coeff: -0.194D-01 0.613D-01-0.811D-01-0.412D+00 0.145D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=7.69D-04 DE=-1.43D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.173316269622774 Delta-E= -0.000005923350 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.173316269622774 IErMin= 6 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-02-0.254D-01 0.481D-01 0.101D+00-0.972D+00 0.184D+01 Coeff: 0.772D-02-0.254D-01 0.481D-01 0.101D+00-0.972D+00 0.184D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=7.54D-04 DE=-5.92D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.173313045847522 Delta-E= -0.000003223775 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.173313045847522 IErMin= 7 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 6.34D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.117D-01-0.282D-01 0.939D-01-0.211D+00-0.356D+00 Coeff-Com: 0.149D+01 Coeff: -0.334D-02 0.117D-01-0.282D-01 0.939D-01-0.211D+00-0.356D+00 Coeff: 0.149D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=5.69D-04 DE=-3.22D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.173311738686152 Delta-E= -0.000001307161 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.173311738686152 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 6.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.615D-02-0.172D-01 0.528D-01-0.533D-01-0.134D+00 Coeff-Com: -0.210D+00 0.136D+01 Coeff: -0.167D-02 0.615D-02-0.172D-01 0.528D-01-0.533D-01-0.134D+00 Coeff: -0.210D+00 0.136D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.71D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.173311322812424 Delta-E= -0.000000415874 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.173311322812424 IErMin= 9 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-03 0.256D-02-0.592D-02 0.961D-02-0.202D-02 0.629D-01 Coeff-Com: -0.274D+00-0.654D-01 0.127D+01 Coeff: -0.744D-03 0.256D-02-0.592D-02 0.961D-02-0.202D-02 0.629D-01 Coeff: -0.274D+00-0.654D-01 0.127D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.94D-04 DE=-4.16D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.173311222234474 Delta-E= -0.000000100578 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.173311222234474 IErMin=10 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-03 0.189D-02-0.432D-02 0.417D-02 0.687D-02-0.113D-02 Coeff-Com: 0.365D-01-0.186D+00-0.138D+00 0.128D+01 Coeff: -0.541D-03 0.189D-02-0.432D-02 0.417D-02 0.687D-02-0.113D-02 Coeff: 0.365D-01-0.186D+00-0.138D+00 0.128D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=8.32D-05 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.173311202763898 Delta-E= -0.000000019471 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.173311202763898 IErMin=11 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.308D-03-0.703D-03 0.965D-03 0.140D-02 0.294D-02 Coeff-Com: -0.472D-02 0.248D-01-0.769D-01-0.263D+00 0.131D+01 Coeff: -0.899D-04 0.308D-03-0.703D-03 0.965D-03 0.140D-02 0.294D-02 Coeff: -0.472D-02 0.248D-01-0.769D-01-0.263D+00 0.131D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.61D-05 DE=-1.95D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.173311199445152 Delta-E= -0.000000003319 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.173311199445152 IErMin=12 ErrMin= 4.91D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-06 0.302D-05-0.534D-04 0.308D-03-0.144D-02 0.583D-03 Coeff-Com: 0.239D-02-0.639D-02 0.194D-01 0.182D-01-0.509D+00 0.148D+01 Coeff: 0.717D-06 0.302D-05-0.534D-04 0.308D-03-0.144D-02 0.583D-03 Coeff: 0.239D-02-0.639D-02 0.194D-01 0.182D-01-0.509D+00 0.148D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.04D-05 DE=-3.32D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.173311198821693 Delta-E= -0.000000000623 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.173311198821693 IErMin=13 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-04 0.157D-03-0.341D-03 0.472D-03 0.197D-03-0.641D-03 Coeff-Com: -0.479D-03 0.344D-03-0.495D-02-0.197D-02 0.105D+00-0.630D+00 Coeff-Com: 0.153D+01 Coeff: -0.474D-04 0.157D-03-0.341D-03 0.472D-03 0.197D-03-0.641D-03 Coeff: -0.479D-03 0.344D-03-0.495D-02-0.197D-02 0.105D+00-0.630D+00 Coeff: 0.153D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=5.31D-06 DE=-6.23D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.173311198716419 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 8.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.173311198716419 IErMin=14 ErrMin= 8.59D-08 ErrMax= 8.59D-08 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 7.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-05 0.120D-04-0.404D-04 0.173D-03-0.418D-03 0.250D-03 Coeff-Com: 0.689D-04-0.833D-05 0.110D-02 0.176D-02-0.203D-01 0.110D+00 Coeff-Com: -0.502D+00 0.141D+01 Coeff: -0.314D-05 0.120D-04-0.404D-04 0.173D-03-0.418D-03 0.250D-03 Coeff: 0.689D-04-0.833D-05 0.110D-02 0.176D-02-0.203D-01 0.110D+00 Coeff: -0.502D+00 0.141D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=1.51D-06 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.173311198705846 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.173311198705846 IErMin=15 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-05 0.200D-04-0.502D-04 0.994D-04-0.100D-03 0.635D-04 Coeff-Com: -0.430D-04 0.776D-04-0.122D-03 0.251D-04 0.538D-02-0.174D-01 Coeff-Com: 0.710D-01-0.468D+00 0.141D+01 Coeff: -0.570D-05 0.200D-04-0.502D-04 0.994D-04-0.100D-03 0.635D-04 Coeff: -0.430D-04 0.776D-04-0.122D-03 0.251D-04 0.538D-02-0.174D-01 Coeff: 0.710D-01-0.468D+00 0.141D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=4.11D-07 DE=-1.06D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.173311198705164 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.173311198705164 IErMin=16 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.502D-05-0.116D-04 0.224D-04-0.403D-04 0.218D-04 Coeff-Com: 0.445D-04-0.719D-04 0.117D-03 0.209D-03-0.182D-02 0.676D-02 Coeff-Com: -0.162D-01 0.874D-01-0.555D+00 0.148D+01 Coeff: -0.147D-05 0.502D-05-0.116D-04 0.224D-04-0.403D-04 0.218D-04 Coeff: 0.445D-04-0.719D-04 0.117D-03 0.209D-03-0.182D-02 0.676D-02 Coeff: -0.162D-01 0.874D-01-0.555D+00 0.148D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.67D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.173311198705960 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.55D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.173311198705164 IErMin=17 ErrMin= 4.55D-09 ErrMax= 4.55D-09 EMaxC= 1.00D-01 BMatC= 2.11D-15 BMatP= 1.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.69D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.69D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.316D-06 0.563D-05-0.164D-04 0.220D-04-0.121D-04 0.208D-04 Coeff-Com: -0.303D-04-0.358D-04 0.284D-03-0.121D-02 0.464D-02-0.193D-01 Coeff-Com: 0.126D+00-0.603D+00 0.149D+01 Coeff: -0.316D-06 0.563D-05-0.164D-04 0.220D-04-0.121D-04 0.208D-04 Coeff: -0.303D-04-0.358D-04 0.284D-03-0.121D-02 0.464D-02-0.193D-01 Coeff: 0.126D+00-0.603D+00 0.149D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=6.75D-08 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.00D-09 MaxDP=6.75D-08 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.173311198706 A.U. after 18 cycles Convg = 0.3998D-08 -V/T = 1.0012 KE=-1.437215826289D+02 PE=-1.122750008129D+03 EE= 6.038853705666D+02 Leave Link 502 at Mon Nov 16 11:33:26 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 Mon Nov 16 11:33:26 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 11:33:26 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 200.2811500047 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 Mon Nov 16 11:33:27 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 2.122D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:33:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:33:27 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= -230.887253770544 Leave Link 401 at Mon Nov 16 11:33:28 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 Mon Nov 16 11:33:30 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 -0.000922 CU -0.000926 UV -0.001029 TOTAL -230.535926 ITN= 1 MaxIt= 64 E= -230.5330486984 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5367328975 DE=-3.68D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5373649553 DE=-6.32D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5374975669 DE=-1.33D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5375377371 DE=-4.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5375471450 DE=-9.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5375491382 DE=-1.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5375486358 DE= 5.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5375476773 DE= 9.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5375467704 DE= 9.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5375460480 DE= 7.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5375455075 DE= 5.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5375451140 DE= 3.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5375448314 DE= 2.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5375446298 DE= 2.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5375444863 DE= 1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5375443843 DE= 1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5375443117 DE= 7.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5375442601 DE= 5.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5375442234 DE= 3.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5375441972 DE= 2.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5375441785 DE= 1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5375441652 DE= 1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5375441557 DE= 9.49D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5825317725 ( 1) 0.7623981 ( 9)-0.3833890 ( 22) 0.2104884 ( 14)-0.1920783 ( 4)-0.1642054 ( 11)-0.1375753 ( 2) 0.1293914 ( 47) 0.1119705 ( 6)-0.1020345 ( 5) 0.1010509 ( 20)-0.0962880 ( 13)-0.0899461 ( 64) 0.0769215 ( 101)-0.0711281 ( 31)-0.0624435 ( 28) 0.0501823 ( 23) 0.0494708 ( 67) 0.0490665 ( 73)-0.0489167 ( 21)-0.0484336 ( 69)-0.0474695 ( 38) 0.0454814 ( 37)-0.0454315 ( 58)-0.0454226 ( 52) 0.0439280 ( 7) 0.0431969 ( 36) 0.0418138 ( 152) 0.0390809 ( 78)-0.0375171 ( 125) 0.0369079 ( 48)-0.0344233 ( 45)-0.0342039 ( 19) 0.0340352 ( 17)-0.0338222 ( 131) 0.0328058 ( 29)-0.0313009 ( 41) 0.0308702 ( 3)-0.0303035 ( 80) 0.0296967 ( 108)-0.0295128 ( 68)-0.0289950 ( 53) 0.0287226 ( 30) 0.0269240 ( 33)-0.0247777 ( 24) 0.0240678 ( 66) 0.0237797 ( 26)-0.0237475 ( 158) 0.0233999 ( 168)-0.0222136 ( 56)-0.0219926 ( ( 2) EIGENVALUE -230.5375441490 ( 9) 0.7432914 ( 1) 0.3363872 ( 20) 0.2434653 ( 13)-0.2131745 ( 5) 0.1890262 ( 14)-0.1438360 ( 64)-0.1353315 ( 4)-0.1215674 ( 23)-0.1164038 ( 11)-0.1075665 ( 22)-0.1073860 ( 7)-0.1007133 ( 17)-0.0788507 ( 78) 0.0786951 ( 152)-0.0781719 ( 38)-0.0750937 ( 52) 0.0680225 ( 47) 0.0608578 ( 68) 0.0590232 ( 131)-0.0583205 ( 53)-0.0561130 ( 6) 0.0556647 ( 30) 0.0545283 ( 32) 0.0504962 ( 21) 0.0504711 ( 106)-0.0499103 ( 31) 0.0452199 ( 41) 0.0449644 ( 37)-0.0435105 ( 88) 0.0366120 ( 109) 0.0357457 ( 59)-0.0335728 ( 2)-0.0327082 ( 96) 0.0326088 ( 57) 0.0318708 ( 101)-0.0313741 ( 65) 0.0310707 ( 166)-0.0304509 ( 67) 0.0301636 ( 58)-0.0293935 ( 26) 0.0293534 ( 123) 0.0290586 ( 160) 0.0284563 ( 105) 0.0266002 ( 128) 0.0264212 ( 92)-0.0259694 ( 69)-0.0256261 ( 43)-0.0254396 ( 125) 0.0243903 ( 81) 0.0242990 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190771D+01 2 0.206310D-02 0.110533D+01 3 0.571294D-02 0.191844D+00 0.175010D+01 4 -0.690847D-01 -0.254457D+00 -0.378278D+00 0.252273D+00 5 -0.672219D-02 -0.734185D+00 -0.262048D-01 -0.173679D+00 0.887541D+00 6 0.292512D-02 0.796304D-01 -0.232949D-01 0.744699D-02 -0.593738D-02 6 6 0.970496D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192587D+01 2 -0.206307D-02 0.162359D+01 3 -0.571296D-02 -0.191844D+00 0.177684D+01 4 0.690848D-01 0.254457D+00 0.378278D+00 0.185955D+00 5 0.672219D-02 0.734185D+00 0.262048D-01 0.173679D+00 0.406353D+00 6 -0.292512D-02 -0.796303D-01 0.232949D-01 -0.744696D-02 0.593731D-02 6 6 0.813904D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191679D+01 2 0.162859D-07 0.136446D+01 3 -0.122473D-07 0.830108D-07 0.176347D+01 4 0.364970D-07 0.719886D-07 -0.362795D-07 0.219114D+00 5 -0.378575D-09 0.702663D-08 0.167031D-07 0.684941D-07 0.646947D+00 6 -0.228464D-08 0.213304D-07 0.266698D-07 0.149452D-07 -0.308260D-07 6 6 0.892200D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:39:00 2009, MaxMem= 104857600 cpu: 329.8 (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 Mon Nov 16 11:39:00 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 Mon Nov 16 11:39:01 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= -0.0449876 Derivative Coupling -0.0035326227 0.0011269845 0.0135488768 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0039732723 0.0030225045 -0.0060006287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0125067057 -0.0081130938 -0.0033095552 -0.0007788465 -0.0040096157 0.0088258712 -0.0526017708 -0.0220499492 -0.0216729381 0.0082385784 -0.0081365262 -0.0026415198 0.0000298276 0.0002609464 -0.0001246800 0.0371160691 0.0339808008 -0.0259682475 -0.0075416481 -0.0097896392 -0.0009661874 0.0000363027 0.0137175664 0.0398781880 0.0025113087 0.0006209039 -0.0025071170 0.0000428236 -0.0006308824 0.0009379378 Unscaled Gradient Difference 0.0047884803 0.0083532296 -0.0033599216 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018290573 0.0080187967 -0.0069406453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0155015200 -0.0688546510 -0.0313444413 0.0394131972 0.0430387711 0.0577475430 -0.0527183053 0.0461852979 -0.0753649176 -0.0917342451 0.0590319590 -0.0387114153 0.0020996544 0.0018423289 -0.0000126921 0.0393068653 0.0428574689 0.0912882804 0.0051536399 0.0051921206 0.0078039335 0.0452797485 -0.1411058237 -0.0201705516 -0.0076699938 -0.0061572786 0.0116640945 -0.0012496188 0.0015977806 0.0074007333 Gradient of iOther State -0.0037607262 -0.0102458287 0.0040443085 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053012206 -0.0019311875 -0.0052128388 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0223947804 0.0132524311 0.0189417816 0.0051228004 -0.0386891131 -0.0115248133 -0.0381263032 -0.0141924591 0.0216191404 0.0434872882 -0.0385505896 0.0058394290 -0.0015509643 -0.0007315504 0.0008697101 0.0410202282 0.0374962997 -0.0690715639 -0.0133920758 -0.0131957164 -0.0077028452 -0.0675637722 0.0656017938 0.0495085522 0.0079254330 0.0034127990 -0.0080060539 -0.0008579092 -0.0022268788 0.0006951931 Gradient of iVec State. 0.0010277541 -0.0018925990 0.0006843870 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071302780 0.0060876092 -0.0121534841 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0378963004 -0.0556022199 -0.0124026596 0.0445359976 0.0043496580 0.0462227297 -0.0908446086 0.0319928387 -0.0537457771 -0.0482469568 0.0204813694 -0.0328719863 0.0005486901 0.0011107785 0.0008570180 0.0803270935 0.0803537686 0.0222167165 -0.0082384360 -0.0080035959 0.0001010883 -0.0222840236 -0.0755040299 0.0293380006 0.0002554392 -0.0027444796 0.0036580406 -0.0021075279 -0.0006290982 0.0080959264 The angle between DerCp and UGrDif has cos= 0.042 and it is: 1.529 rad or : 87.59 degrees. The length**2 of DerCp is:0.0096 and GrDif is:0.0714 But the length of DerCp is:0.0980 and GrDif is:0.2672 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0980) and UGrDif(L=0.2672) is 87.59 degs Angle of Force (L=0.2139) and UGrDif(L=0.2672) is 38.87 degs Angle of Force (L=0.2139) and DerCp (L=0.0980) is 56.35 degs Projected Gradient of iVec State. 0.0021549437 -0.0082353251 -0.0127250983 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014937058 -0.0022132621 -0.0011107772 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0142536466 -0.0046609680 0.0103497206 0.0215580295 -0.0171410240 0.0011946552 0.0010371239 0.0291605517 0.0165941270 -0.0020903344 -0.0059894628 -0.0064201804 -0.0007567069 -0.0003022472 0.0010068229 0.0142180942 0.0156685928 -0.0034602787 -0.0027625776 0.0000113873 -0.0035230725 -0.0497435140 -0.0056969383 -0.0039042841 0.0020372527 0.0002761667 -0.0005470867 -0.0013996635 -0.0008774711 0.0025454521 Projected Ivec Gradient: RMS= 0.00681 MAX= 0.04974 Leave Link 1003 at Mon Nov 16 11:40:23 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.090844609 RMS 0.019523572 Leave Link 716 at Mon Nov 16 11:40:23 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 Mon Nov 16 11:40:24 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= 85.386576873 ECS= 2.093330576 EG= 0.230708657 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.710616106 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 118.9950379409 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 Mon Nov 16 11:40:28 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 Mon Nov 16 11:40:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:40:28 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 Mon Nov 16 11:40:28 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= 0.228506048360856 DIIS: error= 4.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.228506048360856 IErMin= 1 ErrMin= 4.67D-03 ErrMax= 4.67D-03 EMaxC= 1.00D-01 BMatC= 9.97D-04 BMatP= 9.97D-04 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.67D-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=2.29D-03 MaxDP=1.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.224229061097802 Delta-E= -0.004276987263 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.224229061097802 IErMin= 2 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 9.97D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: -0.663D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.648D+00 0.165D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=1.17D-02 DE=-4.28D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.222961275318937 Delta-E= -0.001267785779 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.222961275318937 IErMin= 3 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.244D+00-0.746D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.243D+00-0.743D+00 0.150D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.06D-04 MaxDP=2.54D-03 DE=-1.27D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.222888528572725 Delta-E= -0.000072746746 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.222888528572725 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 7.90D-07 BMatP= 8.23D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.114D+00 0.361D+00-0.869D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.360D+00-0.868D+00 0.162D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=1.04D-03 DE=-7.27D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.222876853858026 Delta-E= -0.000011674715 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.222876853858026 IErMin= 5 ErrMin= 5.74D-05 ErrMax= 5.74D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 7.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.457D-01 0.196D+00-0.961D+00 0.180D+01 Coeff: 0.115D-01-0.457D-01 0.196D+00-0.961D+00 0.180D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=9.37D-04 DE=-1.17D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.222871505849113 Delta-E= -0.000005348009 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.222871505849113 IErMin= 6 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.222D-01-0.131D+00 0.896D+00-0.236D+01 0.258D+01 Coeff: -0.494D-02 0.222D-01-0.131D+00 0.896D+00-0.236D+01 0.258D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=9.92D-04 DE=-5.35D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.222869139699469 Delta-E= -0.000002366150 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.222869139699469 IErMin= 7 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 7.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.122D-01-0.312D-02-0.211D+00 0.757D+00-0.119D+01 Coeff-Com: 0.164D+01 Coeff: -0.451D-02 0.122D-01-0.312D-02-0.211D+00 0.757D+00-0.119D+01 Coeff: 0.164D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=3.48D-04 DE=-2.37D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.222868867167847 Delta-E= -0.000000272532 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.222868867167847 IErMin= 8 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.300D-02-0.212D-02 0.800D-01-0.269D+00 0.428D+00 Coeff-Com: -0.936D+00 0.170D+01 Coeff: 0.117D-02-0.300D-02-0.212D-02 0.800D-01-0.269D+00 0.428D+00 Coeff: -0.936D+00 0.170D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.46D-04 DE=-2.73D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.222868823661244 Delta-E= -0.000000043507 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.222868823661244 IErMin= 9 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.307D-02-0.257D-02-0.325D-01 0.126D+00-0.196D+00 Coeff-Com: 0.421D+00-0.108D+01 0.176D+01 Coeff: -0.110D-02 0.307D-02-0.257D-02-0.325D-01 0.126D+00-0.196D+00 Coeff: 0.421D+00-0.108D+01 0.176D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=4.88D-05 DE=-4.35D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.222868818125875 Delta-E= -0.000000005535 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.222868818125875 IErMin=10 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.108D-02 0.430D-03 0.166D-01-0.606D-01 0.912D-01 Coeff-Com: -0.178D+00 0.447D+00-0.944D+00 0.163D+01 Coeff: 0.401D-03-0.108D-02 0.430D-03 0.166D-01-0.606D-01 0.912D-01 Coeff: -0.178D+00 0.447D+00-0.944D+00 0.163D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.18D-05 DE=-5.54D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.222868817705006 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.222868817705006 IErMin=11 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.759D-03-0.864D-03-0.589D-02 0.249D-01-0.397D-01 Coeff-Com: 0.824D-01-0.205D+00 0.443D+00-0.956D+00 0.166D+01 Coeff: -0.269D-03 0.759D-03-0.864D-03-0.589D-02 0.249D-01-0.397D-01 Coeff: 0.824D-01-0.205D+00 0.443D+00-0.956D+00 0.166D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=2.86D-06 DE=-4.21D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.222868817673458 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.222868817673458 IErMin=12 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 2.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-04-0.236D-03 0.975D-04 0.363D-02-0.131D-01 0.198D-01 Coeff-Com: -0.392D-01 0.964D-01-0.206D+00 0.459D+00-0.103D+01 0.171D+01 Coeff: 0.887D-04-0.236D-03 0.975D-04 0.363D-02-0.131D-01 0.198D-01 Coeff: -0.392D-01 0.964D-01-0.206D+00 0.459D+00-0.103D+01 0.171D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=7.71D-07 DE=-3.15D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.222868817670502 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.222868817670502 IErMin=13 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 2.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-04 0.948D-04-0.711D-04-0.110D-02 0.408D-02-0.629D-02 Coeff-Com: 0.123D-01-0.303D-01 0.650D-01-0.144D+00 0.360D+00-0.816D+00 Coeff-Com: 0.156D+01 Coeff: -0.349D-04 0.948D-04-0.711D-04-0.110D-02 0.408D-02-0.629D-02 Coeff: 0.123D-01-0.303D-01 0.650D-01-0.144D+00 0.360D+00-0.816D+00 Coeff: 0.156D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=2.18D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.222868817670118 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.97D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.222868817670118 IErMin=14 ErrMin= 3.97D-09 ErrMax= 3.97D-09 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 1.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-05-0.153D-04 0.254D-05 0.272D-03-0.916D-03 0.139D-02 Coeff-Com: -0.261D-02 0.630D-02-0.136D-01 0.301D-01-0.838D-01 0.226D+00 Coeff-Com: -0.670D+00 0.151D+01 Coeff: 0.595D-05-0.153D-04 0.254D-05 0.272D-03-0.916D-03 0.139D-02 Coeff: -0.261D-02 0.630D-02-0.136D-01 0.301D-01-0.838D-01 0.226D+00 Coeff: -0.670D+00 0.151D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=5.33D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.44D-09 MaxDP=5.33D-08 DE=-3.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.222868817670 A.U. after 15 cycles Convg = 0.8444D-08 -V/T = 1.0045 KE=-4.934534177867D+01 PE=-1.679472510506D+02 EE= 9.852042370605D+01 Leave Link 502 at Mon Nov 16 11:40:28 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 Mon Nov 16 11:40:28 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: 0.222868817670 ONIOM: gridpoint 2 method: high system: model energy: -230.537544148954 ONIOM: gridpoint 3 method: low system: real energy: 0.173311198706 ONIOM: extrapolated energy = -230.587101767918 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=0.0992) and UGrDif(L=0.2658) is 87.98 degs Angle of Force (L=0.2139) and UGrDif(L=0.2658) is 38.94 degs Angle of Force (L=0.2139) and DerCp (L=0.0992) is 56.49 degs Conical Intersection: SCoef= 0.33847956 EDif= -0.04498762 (' Scaled Projected Gradient of iVec State. ') 0.0026969063 -0.0039430116 -0.0099560836 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0015411470 0.0003447921 -0.0025055133 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0200850757 -0.0275053983 -0.0010626702 0.0346737170 -0.0028398171 0.0204777195 -0.0168623623 0.0443894622 -0.0086391605 -0.0325744377 0.0136085564 -0.0193249530 -0.0000575230 0.0003128064 0.0010017697 0.0275500136 0.0301617079 0.0267576318 -0.0010969822 0.0016748661 -0.0009315179 -0.0336407181 -0.0540847125 -0.0141519489 -0.0004994527 -0.0017695006 0.0033193035 -0.0018153838 -0.0003497508 0.0050154229 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:40:28 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 -0.002696906 0.003943012 0.009956084 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 -0.001541147 -0.000344792 0.002505513 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.020085076 0.027505398 0.001062670 32 6 -0.034673717 0.002839817 -0.020477720 33 6 0.016862362 -0.044389462 0.008639161 34 6 0.032574438 -0.013608556 0.019324953 35 1 0.000057523 -0.000312806 -0.001001770 36 6 -0.027550014 -0.030161708 -0.026757632 37 1 0.001096982 -0.001674866 0.000931518 38 6 0.033640718 0.054084713 0.014151949 39 1 0.000499453 0.001769501 -0.003319303 40 1 0.001815384 0.000349751 -0.005015423 ------------------------------------------------------------------- Cartesian Forces: Max 0.054084713 RMS 0.010630693 Leave Link 716 at Mon Nov 16 11:40:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055417518 RMS 0.005668641 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 --- 0.00487 0.00533 0.00553 0.00633 0.00739 Eigenvalues --- 0.00865 0.01098 0.01156 0.01528 0.01743 Eigenvalues --- 0.01918 0.02046 0.02111 0.02181 0.02417 Eigenvalues --- 0.02869 0.03448 0.03541 0.03628 0.03675 Eigenvalues --- 0.03826 0.04098 0.04270 0.04637 0.04768 Eigenvalues --- 0.04832 0.04914 0.04932 0.04964 0.04974 Eigenvalues --- 0.05100 0.05412 0.05759 0.06107 0.06677 Eigenvalues --- 0.06876 0.07082 0.07377 0.08050 0.08096 Eigenvalues --- 0.08252 0.08427 0.08465 0.08475 0.08505 Eigenvalues --- 0.08587 0.08614 0.08617 0.08955 0.09389 Eigenvalues --- 0.11110 0.12094 0.12232 0.12289 0.12328 Eigenvalues --- 0.12364 0.12404 0.13239 0.13519 0.14698 Eigenvalues --- 0.15982 0.16005 0.16193 0.16455 0.18113 Eigenvalues --- 0.18983 0.20546 0.21821 0.21921 0.21937 Eigenvalues --- 0.22908 0.23520 0.24312 0.27296 0.29618 Eigenvalues --- 0.29895 0.30119 0.30400 0.30518 0.30596 Eigenvalues --- 0.30639 0.30761 0.30815 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33100 0.34789 0.35271 Eigenvalues --- 0.36481 0.36490 0.36519 0.36586 0.40450 Eigenvalues --- 0.42805 0.45547 0.70192 2.822351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 81.49 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.04557620 RMS(Int)= 0.00083384 Iteration 2 RMS(Cart)= 0.00158629 RMS(Int)= 0.00022427 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00022427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12404 -0.00002 0.00000 -0.00001 -0.00001 2.12403 R2 2.12549 0.00003 0.00000 0.00005 0.00005 2.12553 R3 2.87733 0.00121 0.00000 -0.00128 -0.00142 2.87591 R4 2.81634 -0.00119 0.00000 0.00096 0.00114 2.81747 R5 2.12055 0.00000 0.00000 -0.00002 -0.00002 2.12053 R6 2.12128 0.00000 0.00000 0.00001 0.00001 2.12129 R7 2.88673 0.00085 0.00000 0.00304 0.00290 2.88963 R8 2.12115 0.00002 0.00000 0.00005 0.00005 2.12120 R9 2.11958 -0.00001 0.00000 -0.00001 -0.00001 2.11957 R10 2.87769 -0.00021 0.00000 0.00193 0.00168 2.87937 R11 2.11546 -0.00251 0.00000 -0.00025 0.00012 2.11559 R12 2.11979 -0.00001 0.00000 -0.00004 -0.00004 2.11975 R13 2.87037 -0.00071 0.00000 0.00052 0.00060 2.87097 R14 3.01441 -0.00275 0.00000 -0.00445 -0.00405 3.01035 R15 2.11925 0.00000 0.00000 -0.00001 -0.00001 2.11924 R16 2.12021 0.00003 0.00000 0.00008 0.00008 2.12029 R17 2.88384 0.00026 0.00000 0.00155 0.00123 2.88507 R18 2.11929 0.00001 0.00000 0.00001 0.00001 2.11930 R19 2.11995 -0.00003 0.00000 -0.00006 -0.00006 2.11989 R20 2.87845 0.00093 0.00000 0.00139 0.00121 2.87967 R21 2.12537 0.00000 0.00000 0.00001 0.00001 2.12537 R22 2.11990 0.00001 0.00000 0.00001 0.00001 2.11991 R23 2.87639 0.00085 0.00000 0.00157 0.00119 2.87758 R24 2.11957 0.00002 0.00000 0.00003 0.00003 2.11960 R25 2.12105 -0.00001 0.00000 -0.00001 -0.00001 2.12104 R26 2.88190 0.00102 0.00000 0.00139 0.00121 2.88312 R27 2.12054 0.00000 0.00000 -0.00003 -0.00003 2.12052 R28 2.12125 0.00001 0.00000 0.00002 0.00002 2.12127 R29 2.87866 0.00126 0.00000 0.00019 0.00009 2.87875 R30 2.12533 -0.00003 0.00000 -0.00006 -0.00006 2.12527 R31 2.12414 0.00002 0.00000 0.00005 0.00005 2.12419 R32 2.80542 -0.00012 0.00000 0.00126 0.00156 2.80698 R33 2.62215 -0.00083 0.00000 0.00115 0.00118 2.62333 R34 2.91487 -0.03522 0.00000 -0.00134 -0.00143 2.91344 R35 2.70826 -0.03924 0.00000 -0.01074 -0.01064 2.69762 R36 2.02715 0.00023 0.00000 0.00032 0.00032 2.02746 R37 2.72979 0.01235 0.00000 0.00165 0.00190 2.73169 R38 2.02966 -0.00046 0.00000 0.00032 0.00032 2.02999 R39 2.77390 0.00870 0.00000 0.00653 0.00657 2.78047 R40 2.02930 0.00015 0.00000 -0.00016 -0.00016 2.02914 R41 2.89672 -0.05542 0.00000 -0.01060 -0.01044 2.88629 R42 2.03708 -0.00008 0.00000 -0.00082 -0.00082 2.03626 A1 1.88583 0.00004 0.00000 0.00365 0.00361 1.88944 A2 1.88348 -0.00084 0.00000 -0.00419 -0.00423 1.87925 A3 1.91795 -0.00025 0.00000 0.00011 0.00023 1.91819 A4 1.95607 0.00074 0.00000 0.01389 0.01392 1.96998 A5 1.96512 0.00007 0.00000 0.00896 0.00881 1.97392 A6 1.85388 0.00018 0.00000 -0.02319 -0.02332 1.83056 A7 1.89996 0.00073 0.00000 -0.00109 -0.00141 1.89855 A8 1.90778 0.00014 0.00000 0.00640 0.00665 1.91443 A9 1.93246 -0.00149 0.00000 -0.01285 -0.01277 1.91969 A10 1.88050 -0.00023 0.00000 0.00261 0.00261 1.88311 A11 1.91075 0.00022 0.00000 0.00091 0.00111 1.91186 A12 1.93139 0.00067 0.00000 0.00437 0.00410 1.93549 A13 1.88712 -0.00029 0.00000 -0.00347 -0.00343 1.88369 A14 1.92324 0.00133 0.00000 0.00065 0.00033 1.92357 A15 1.97414 -0.00185 0.00000 0.00468 0.00511 1.97925 A16 1.86962 -0.00027 0.00000 -0.00018 -0.00011 1.86951 A17 1.89089 0.00083 0.00000 -0.00515 -0.00552 1.88536 A18 1.91541 0.00030 0.00000 0.00299 0.00309 1.91850 A19 1.90496 -0.00064 0.00000 0.00110 0.00105 1.90600 A20 1.91978 -0.00073 0.00000 0.00151 0.00193 1.92171 A21 1.98628 0.00339 0.00000 0.00125 0.00045 1.98673 A22 1.85907 0.00034 0.00000 0.00186 0.00177 1.86083 A23 1.86768 -0.00228 0.00000 -0.00765 -0.00719 1.86050 A24 1.92101 -0.00031 0.00000 0.00174 0.00183 1.92284 A25 1.90011 0.00139 0.00000 -0.00086 -0.00097 1.89914 A26 1.93212 0.00172 0.00000 0.00105 0.00100 1.93312 A27 1.94908 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-2.61100 D42 1.55699 0.00025 0.00000 -0.01378 -0.01352 1.54347 D43 -2.63176 -0.00008 0.00000 0.00594 0.00586 -2.62590 D44 -0.60714 0.00017 0.00000 0.00341 0.00345 -0.60369 D45 1.54777 -0.00024 0.00000 0.00528 0.00527 1.55304 D46 -0.52677 -0.00025 0.00000 0.00437 0.00437 -0.52241 D47 1.49785 0.00000 0.00000 0.00184 0.00196 1.49981 D48 -2.63043 -0.00042 0.00000 0.00371 0.00377 -2.62666 D49 1.50911 0.00058 0.00000 0.00404 0.00400 1.51311 D50 -2.74946 0.00083 0.00000 0.00152 0.00159 -2.74786 D51 -0.59455 0.00042 0.00000 0.00338 0.00341 -0.59114 D52 -0.49229 0.00105 0.00000 0.00315 0.00317 -0.48912 D53 1.53944 0.00073 0.00000 0.00269 0.00271 1.54214 D54 -2.62129 0.00159 0.00000 0.00250 0.00261 -2.61869 D55 -2.60009 0.00039 0.00000 0.00228 0.00233 -2.59776 D56 -0.56836 0.00007 0.00000 0.00182 0.00187 -0.56649 D57 1.55409 0.00093 0.00000 0.00163 0.00177 1.55586 D58 1.64953 0.00010 0.00000 0.00472 0.00465 1.65419 D59 -2.60192 -0.00022 0.00000 0.00426 0.00419 -2.59773 D60 -0.47947 0.00064 0.00000 0.00407 0.00409 -0.47538 D61 -1.04462 0.00009 0.00000 0.00977 0.00968 -1.03494 D62 0.99205 0.00019 0.00000 0.00877 0.00869 1.00074 D63 3.12150 0.00026 0.00000 0.00775 0.00755 3.12905 D64 3.09801 0.00006 0.00000 0.00871 0.00872 3.10674 D65 -1.14850 0.00016 0.00000 0.00770 0.00773 -1.14077 D66 0.98095 0.00022 0.00000 0.00669 0.00659 0.98754 D67 1.07327 0.00035 0.00000 0.00915 0.00917 1.08244 D68 3.10994 0.00045 0.00000 0.00815 0.00818 3.11812 D69 -1.04379 0.00052 0.00000 0.00713 0.00704 -1.03675 D70 0.53514 0.00056 0.00000 0.01976 0.01985 0.55499 D71 2.58213 0.00015 0.00000 0.02099 0.02116 2.60328 D72 -1.56426 0.00106 0.00000 0.02819 0.02829 -1.53598 D73 -1.58535 0.00030 0.00000 0.01700 0.01698 -1.56837 D74 0.46163 -0.00012 0.00000 0.01823 0.01829 0.47993 D75 2.59843 0.00080 0.00000 0.02543 0.02542 2.62385 D76 2.65820 0.00015 0.00000 0.01772 0.01769 2.67589 D77 -1.57800 -0.00026 0.00000 0.01895 0.01900 -1.55900 D78 0.55880 0.00065 0.00000 0.02615 0.02613 0.58493 D79 2.93055 -0.00076 0.00000 -0.03781 -0.03760 2.89295 D80 -1.29428 -0.00043 0.00000 -0.03182 -0.03167 -1.32595 D81 0.81930 -0.00032 0.00000 -0.03585 -0.03562 0.78367 D82 0.82284 -0.00041 0.00000 -0.02961 -0.02950 0.79333 D83 2.88119 -0.00007 0.00000 -0.02362 -0.02357 2.85762 D84 -1.28842 0.00004 0.00000 -0.02765 -0.02752 -1.31594 D85 -1.20402 -0.00005 0.00000 -0.03086 -0.03082 -1.23484 D86 0.85433 0.00028 0.00000 -0.02488 -0.02489 0.82944 D87 2.96791 0.00039 0.00000 -0.02891 -0.02884 2.93907 D88 1.02664 -0.00082 0.00000 -0.02885 -0.02851 0.99812 D89 -1.95424 -0.00235 0.00000 -0.01409 -0.01383 -1.96807 D90 -1.06701 0.00044 0.00000 -0.02493 -0.02478 -1.09179 D91 2.23530 -0.00109 0.00000 -0.01017 -0.01009 2.22521 D92 3.13109 -0.00007 0.00000 -0.03136 -0.03115 3.09995 D93 0.15021 -0.00160 0.00000 -0.01661 -0.01646 0.13375 D94 -3.01910 -0.00234 0.00000 0.00540 0.00528 -3.01383 D95 0.12311 0.00154 0.00000 -0.00511 -0.00512 0.11800 D96 -0.03218 -0.00020 0.00000 -0.00898 -0.00905 -0.04123 D97 3.11004 0.00367 0.00000 -0.01948 -0.01944 3.09059 D98 2.11347 -0.00355 0.00000 0.00442 0.00464 2.11811 D99 -0.99047 0.00092 0.00000 -0.06079 -0.06043 -1.05089 D100 -0.87693 -0.00564 0.00000 0.01766 0.01772 -0.85921 D101 2.30231 -0.00117 0.00000 -0.04756 -0.04734 2.25497 D102 0.14561 0.00664 0.00000 -0.00732 -0.00718 0.13844 D103 -2.94721 0.00726 0.00000 0.00160 0.00173 -2.94548 D104 -2.99661 0.00277 0.00000 0.00318 0.00320 -2.99341 D105 0.19376 0.00339 0.00000 0.01210 0.01211 0.20586 D106 1.30560 0.00750 0.00000 -0.01307 -0.01274 1.29286 D107 -2.92620 0.00229 0.00000 -0.00643 -0.00639 -2.93259 D108 -1.87421 0.00286 0.00000 0.05298 0.05341 -1.82080 D109 0.17717 -0.00235 0.00000 0.05963 0.05975 0.23692 D110 -2.82283 0.00771 0.00000 0.08253 0.08249 -2.74034 D111 0.57433 0.00992 0.00000 0.02002 0.02013 0.59446 D112 0.27071 0.00719 0.00000 0.07392 0.07392 0.34463 D113 -2.61531 0.00940 0.00000 0.01140 0.01155 -2.60376 D114 2.21506 -0.00300 0.00000 -0.06591 -0.06661 2.14844 D115 -1.19469 -0.00340 0.00000 -0.00198 -0.00228 -1.19697 D116 0.15490 -0.00186 0.00000 -0.08332 -0.08365 0.07125 D117 3.02834 -0.00226 0.00000 -0.01939 -0.01931 3.00902 Item Value Threshold Converged? Maximum Force 0.055418 0.000450 NO RMS Force 0.005669 0.000300 NO Maximum Displacement 0.258372 0.001800 NO RMS Displacement 0.045563 0.001200 NO Predicted change in Energy=-3.216365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:40:29 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 -0.299358 1.804502 1.930842 2 1 0 -0.494421 0.710684 1.760969 3 1 0 -1.076656 2.194425 2.644217 4 6 0 -0.339429 2.496800 0.576150 5 1 0 -0.420716 3.604132 0.738631 6 1 0 -1.248566 2.163896 0.008049 7 6 0 0.936819 2.187102 -0.207118 8 1 0 1.308430 1.180311 0.121922 9 1 0 0.710538 2.113379 -1.303206 10 6 0 2.050857 3.200121 0.026044 11 1 0 2.091329 3.459035 1.114460 12 1 0 1.826760 4.152735 -0.522199 13 6 0 3.431925 2.691336 -0.350681 14 1 0 3.642230 2.971189 -1.416096 15 1 0 3.472176 1.571459 -0.294503 16 6 0 4.514774 3.278868 0.551035 17 1 0 5.472311 3.345764 -0.028950 18 1 0 4.235114 4.329846 0.826105 19 6 0 4.767376 2.447010 1.802569 20 1 0 3.831682 1.891990 2.087837 21 1 0 5.543211 1.672238 1.565376 22 6 0 5.231647 3.265119 3.000032 23 1 0 6.185213 3.795496 2.740240 24 1 0 4.464675 4.054831 3.218893 25 6 0 5.461830 2.415915 4.246454 26 1 0 5.807731 1.396935 3.928321 27 1 0 6.275634 2.861143 4.878566 28 6 0 4.208604 2.239003 5.094259 29 1 0 4.376772 1.408576 5.833813 30 1 0 4.000791 3.180901 5.671482 31 6 0 3.076706 1.921064 4.186455 32 6 0 3.088818 0.836505 3.320025 33 6 0 1.922463 2.926825 4.004564 34 6 0 1.973241 0.820850 2.429488 35 1 0 3.860775 0.091445 3.312590 36 6 0 1.690206 3.388406 2.654523 37 1 0 1.319036 3.236145 4.837720 38 6 0 1.095081 2.001380 2.420417 39 1 0 1.739736 -0.033721 1.822714 40 1 0 1.032051 4.229945 2.514001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123986 0.000000 3 H 1.124783 1.822255 0.000000 4 C 1.521865 2.148960 2.216266 0.000000 5 H 2.162120 3.069633 2.459429 1.122137 0.000000 6 H 2.174234 2.398601 2.641944 1.122539 1.814763 7 C 2.499077 2.846335 3.490595 1.529128 2.178375 8 H 2.499357 2.481390 3.616496 2.157524 3.040590 9 H 3.402111 3.578917 4.333910 2.186646 2.769689 10 C 3.331593 3.960518 4.200904 2.551617 2.603782 11 H 3.019825 3.828513 3.738386 2.669131 2.544144 12 H 4.006492 4.737979 4.721334 2.939535 2.634730 13 C 4.462543 4.878344 5.435407 3.888442 4.106415 14 H 5.300873 5.684672 6.273547 4.477466 4.642304 15 H 4.385309 4.549702 5.451242 4.017789 4.511511 16 C 5.220487 5.757737 6.068074 4.916864 4.949752 17 H 6.287164 6.763826 7.166615 5.904508 5.948420 18 H 5.306528 6.028333 6.006701 4.934469 4.712862 19 C 5.108920 5.541035 5.909728 5.252242 5.420995 20 H 4.134947 4.496386 4.949021 4.477629 4.778564 21 H 5.855482 6.116849 6.727497 6.021954 6.323302 22 C 5.819671 6.391264 6.408406 6.123921 6.097382 23 H 6.831460 7.422435 7.436894 6.995774 6.905169 24 H 5.423934 6.156419 5.873476 5.700085 5.497443 25 C 6.239164 6.675505 6.735579 6.865296 6.951333 26 H 6.438366 6.699661 7.048382 7.087618 7.337533 27 H 7.282587 7.757417 7.713170 7.899531 7.907730 28 C 5.524285 5.963642 5.825691 6.415948 6.501206 29 H 6.103780 6.387772 6.366393 7.146314 7.334660 30 H 5.863288 6.449885 5.993158 6.728143 6.637911 31 C 4.061919 4.483409 4.438879 5.003575 5.191548 32 C 3.787688 3.909742 4.433039 4.694497 5.161412 33 C 3.239818 3.973200 3.373673 4.129782 4.076218 34 C 2.526049 2.558986 3.351819 3.404720 4.041867 35 H 4.706431 4.664624 5.408093 5.560176 6.106996 36 C 2.644018 3.569486 3.013507 3.038753 2.858876 37 H 3.621980 4.374126 3.411155 4.632291 4.468186 38 C 1.490941 2.151113 2.191757 2.388427 2.773961 39 H 2.747482 2.355718 3.683961 3.504338 4.367695 40 H 2.827631 3.909267 2.933760 2.939390 2.377838 6 7 8 9 10 6 H 0.000000 7 C 2.196075 0.000000 8 H 2.742013 1.122493 0.000000 9 H 2.357971 1.121627 1.805292 0.000000 10 C 3.458364 1.523697 2.154071 2.178157 0.000000 11 H 3.749191 2.167320 2.605887 3.092327 1.119520 12 H 3.700577 2.180593 3.085265 2.452529 1.121724 13 C 4.723757 2.549592 2.648732 2.940627 1.519254 14 H 5.157499 3.065235 3.319542 3.056697 2.159779 15 H 4.767382 2.610496 2.237901 2.989616 2.185277 16 C 5.895259 3.816872 3.855998 4.389622 2.520457 17 H 6.824102 4.684541 4.695727 5.081041 3.424993 18 H 5.952420 4.066651 4.356710 4.676465 2.585992 19 C 6.284267 4.333539 4.048877 5.120067 3.332070 20 H 5.496214 3.705960 3.276905 4.614079 3.022173 21 H 6.985358 4.962425 4.500991 5.637206 4.111022 22 C 7.222036 5.467493 5.293540 6.347030 4.355026 23 H 8.086289 6.230529 6.121911 7.010780 4.981388 24 H 6.821018 5.260393 5.274086 6.189682 4.092839 25 C 7.940844 6.353140 5.982408 7.311978 5.482843 26 H 8.108519 6.438323 5.897398 7.339178 5.709058 27 H 8.990087 7.404151 7.079828 8.351272 6.442872 28 C 7.460287 6.229918 5.852861 7.292449 5.591639 29 H 8.133539 6.995157 6.487875 8.054505 6.507664 30 H 7.788743 6.703245 6.484503 7.785347 5.972736 31 C 6.018806 4.894219 4.493990 5.980980 4.471842 32 C 5.616409 4.346947 3.676390 5.353586 4.185014 33 C 5.158451 4.388274 4.301425 5.504804 3.989962 34 C 4.248198 3.145236 2.428178 4.147054 3.382823 35 H 6.428096 5.032856 4.228529 5.942877 4.872479 36 C 4.140004 3.193699 3.381643 4.271892 2.659779 37 H 5.573870 5.166912 5.144446 6.272308 4.867143 38 C 3.367286 2.638841 2.450052 3.745102 2.843151 39 H 4.129464 3.113992 2.133680 3.929460 3.712486 40 H 3.968573 3.403934 3.885704 4.376561 2.878964 11 12 13 14 15 11 H 0.000000 12 H 1.797184 0.000000 13 C 2.129131 2.177536 0.000000 14 H 3.007823 2.343296 1.121452 0.000000 15 H 2.730359 3.069565 1.122008 1.801703 0.000000 16 C 2.494593 3.023392 1.526711 2.173845 2.171909 17 H 3.570890 3.766237 2.166785 2.326731 2.686860 18 H 2.331796 2.765766 2.171325 2.687922 3.073521 19 C 2.942604 4.118406 2.545508 3.449713 2.615692 20 H 2.536123 3.992864 2.597139 3.671254 2.430541 21 H 3.912986 4.931820 3.027765 3.766985 2.785407 22 C 3.668048 4.978677 3.846492 4.702640 4.100998 23 H 4.417721 5.455937 4.284105 4.941799 4.638596 24 H 3.227442 4.578641 3.958226 4.830509 4.415444 25 C 4.717813 6.242622 5.032894 5.973587 5.029127 26 H 5.097226 6.576450 5.062587 5.977496 4.828821 27 H 5.659891 7.115402 5.954875 6.824199 6.023562 28 C 4.670132 6.393759 5.518624 6.575835 5.479663 29 H 5.630269 7.377795 6.386406 7.452683 6.196861 30 H 4.948722 6.635703 6.068750 7.099739 6.201831 31 C 3.574000 5.358558 4.615745 5.728102 4.511941 32 C 3.568916 5.229995 4.127009 5.224364 3.708360 33 C 2.943546 4.690799 4.615419 5.687101 4.766613 34 C 2.950130 4.453692 3.654561 4.711475 3.198491 35 H 4.393561 5.944485 4.512527 5.540863 3.918236 36 C 1.593011 3.270231 3.542703 4.533697 3.895314 37 H 3.809039 5.461378 5.628555 6.676649 5.809209 38 C 2.196086 3.717885 3.689968 4.706095 3.634034 39 H 3.581144 4.799230 3.874673 4.810286 3.171838 40 H 1.917051 3.139432 4.041425 4.882946 4.572685 16 17 18 19 20 16 C 0.000000 17 H 1.121487 0.000000 18 H 1.121797 1.797273 0.000000 19 C 1.523854 2.158507 2.186745 0.000000 20 H 2.179863 3.047278 2.774503 1.124699 0.000000 21 H 2.160516 2.312486 3.052952 1.121808 1.802939 22 C 2.551800 3.039598 2.617763 1.522749 2.162749 23 H 2.801766 2.894633 2.784301 2.169770 3.096462 24 H 2.778866 3.473700 2.419456 2.163952 2.521477 25 C 3.911231 4.375364 4.106915 2.540828 2.755269 26 H 4.076698 4.423848 4.549597 2.589173 2.745402 27 H 4.690697 4.996388 4.768988 3.450812 3.834100 28 C 4.670754 5.391581 4.752838 3.345253 3.049765 29 H 5.605781 6.270956 5.799226 4.181129 3.816170 30 H 5.147111 5.889606 4.985244 4.011824 3.812138 31 C 4.138593 5.053546 4.293727 2.969494 2.230478 32 C 3.958003 4.815916 4.442641 2.777401 1.784428 33 C 4.332536 5.389449 4.173658 3.629398 2.896522 34 C 4.003726 4.966144 4.472131 3.293116 2.172065 35 H 4.267735 4.934929 4.928162 2.941221 2.177804 36 C 3.523471 4.637582 3.271999 3.328818 2.673259 37 H 5.346984 6.398920 5.078657 4.661107 3.960050 38 C 4.101324 5.192967 4.221776 3.750476 2.758905 39 H 4.504581 5.364857 5.124535 3.914210 2.855677 40 H 4.109396 5.192714 3.621959 4.199719 3.672271 21 22 23 24 25 21 H 0.000000 22 C 2.166236 0.000000 23 H 2.510119 1.121642 0.000000 24 H 3.094206 1.122404 1.804610 0.000000 25 C 2.783497 1.525680 2.166843 2.176292 0.000000 26 H 2.393590 2.164187 2.703169 3.061290 1.122130 27 H 3.595436 2.186777 2.335300 2.731112 1.122528 28 C 3.815156 2.546629 3.445441 2.622938 1.523367 29 H 4.432793 3.493977 4.305583 3.721316 2.170666 30 H 4.638451 2.942574 3.706967 2.644642 2.179574 31 C 3.607716 2.803185 3.907409 2.723158 2.436655 32 C 3.130701 3.254577 4.321972 3.501547 2.997331 33 C 4.542405 3.474798 4.530358 2.890072 3.584223 34 C 3.770442 4.113049 5.165829 4.158009 4.244508 35 H 2.895212 3.471194 4.410283 4.010225 2.972985 36 C 4.356274 3.560390 4.514218 2.908662 4.207746 37 H 5.567557 4.322784 5.328413 3.631238 4.264401 38 C 4.541507 4.363961 5.406531 4.025964 4.751288 39 H 4.176475 4.945894 5.938605 5.107922 5.072397 40 H 5.271841 4.336325 5.176390 3.508624 5.090681 26 27 28 29 30 26 H 0.000000 27 H 1.807154 0.000000 28 C 2.150743 2.169376 0.000000 29 H 2.382998 2.574514 1.124646 0.000000 30 H 3.079963 2.430199 1.124075 1.819024 0.000000 31 C 2.792819 3.405275 1.485391 2.160232 2.155557 32 C 2.841935 4.084606 2.523654 2.881878 3.443434 33 C 4.176324 4.440528 2.624305 3.416850 2.676307 34 C 4.157124 5.354564 3.756196 4.208540 4.493476 35 H 2.423647 3.994377 2.811998 2.890960 3.889565 36 C 4.747897 5.123526 3.689955 4.609257 3.805772 37 H 4.935390 4.970931 3.067525 3.698913 2.808918 38 C 4.984796 5.798259 4.110951 4.772020 4.517061 39 H 4.798848 6.188121 4.686533 5.012295 5.500835 40 H 5.730040 5.912693 4.551052 5.492579 4.459102 31 32 33 34 35 31 C 0.000000 32 C 1.388206 0.000000 33 C 1.541725 2.489661 0.000000 34 C 2.348413 1.427519 2.630318 0.000000 35 H 2.173916 1.072888 3.503607 2.207869 0.000000 36 C 2.534224 2.985164 1.445548 2.592893 4.001797 37 H 2.289757 3.345713 1.074222 3.472926 4.321527 38 C 2.655594 2.478147 2.012592 1.471360 3.477483 39 H 3.346035 2.195280 3.682213 1.073774 2.595035 40 H 3.508368 4.049122 2.170883 3.537642 5.076081 36 37 38 39 40 36 C 0.000000 37 H 2.219752 0.000000 38 C 1.527357 2.723628 0.000000 39 H 3.522118 4.467581 2.216860 0.000000 40 H 1.077544 2.543554 2.231419 4.376933 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): 0.8418550 0.4777086 0.3589200 Leave Link 202 at Mon Nov 16 11:40:31 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 Mon Nov 16 11:40:31 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= 570.415506509 ECS= 6.400417061 EG= 0.741156439 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 577.557080009 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 664.9969315177 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 Mon Nov 16 11:40:31 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 Mon Nov 16 11:40:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:40:32 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 Mon Nov 16 11:40:32 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= 0.198461309543859 DIIS: error= 5.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.198461309543859 IErMin= 1 ErrMin= 5.47D-03 ErrMax= 5.47D-03 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.47D-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=1.02D-03 MaxDP=1.71D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.190785125096795 Delta-E= -0.007676184447 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.190785125096795 IErMin= 2 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: -0.561D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.547D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.35D-04 MaxDP=1.31D-02 DE=-7.68D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.188875966756200 Delta-E= -0.001909158341 Rises=F Damp=F DIIS: error= 5.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.188875966756200 IErMin= 3 ErrMin= 5.32D-04 ErrMax= 5.32D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 Coeff-Com: 0.205D+00-0.707D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.204D+00-0.703D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.56D-03 DE=-1.91D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.188763647148221 Delta-E= -0.000112319608 Rises=F Damp=F DIIS: error= 9.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.188763647148221 IErMin= 4 ErrMin= 9.76D-05 ErrMax= 9.76D-05 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-01 0.267D+00-0.701D+00 0.151D+01 Coeff: -0.734D-01 0.267D+00-0.701D+00 0.151D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=8.39D-04 DE=-1.12D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.188753519616853 Delta-E= -0.000010127531 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.188753519616853 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 9.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.406D-01-0.494D-01-0.343D+00 0.137D+01 Coeff: -0.129D-01 0.406D-01-0.494D-01-0.343D+00 0.137D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=5.57D-04 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.188750656693628 Delta-E= -0.000002862923 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.188750656693628 IErMin= 6 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-02-0.271D-01 0.494D-01 0.130D+00-0.107D+01 0.191D+01 Coeff: 0.804D-02-0.271D-01 0.494D-01 0.130D+00-0.107D+01 0.191D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=4.82D-04 DE=-2.86D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.188749132482030 Delta-E= -0.000001524212 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.188749132482030 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 7.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.119D-01-0.284D-01 0.750D-01-0.102D+00-0.454D+00 Coeff-Com: 0.150D+01 Coeff: -0.340D-02 0.119D-01-0.284D-01 0.750D-01-0.102D+00-0.454D+00 Coeff: 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.29D-04 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.188748513559858 Delta-E= -0.000000618922 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.188748513559858 IErMin= 8 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.497D-02-0.134D-01 0.342D-01-0.145D-01-0.132D+00 Coeff-Com: -0.337D+00 0.146D+01 Coeff: -0.133D-02 0.497D-02-0.134D-01 0.342D-01-0.145D-01-0.132D+00 Coeff: -0.337D+00 0.146D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.64D-04 DE=-6.19D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.188748246273008 Delta-E= -0.000000267287 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.188748246273008 IErMin= 9 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-03 0.208D-02-0.465D-02 0.932D-02-0.164D-01 0.965D-01 Coeff-Com: -0.304D+00-0.137D+00 0.135D+01 Coeff: -0.603D-03 0.208D-02-0.465D-02 0.932D-02-0.164D-01 0.965D-01 Coeff: -0.304D+00-0.137D+00 0.135D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=1.72D-04 DE=-2.67D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.188748151811979 Delta-E= -0.000000094461 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.188748151811979 IErMin=10 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.181D-02-0.446D-02 0.885D-02-0.137D-01 0.506D-01 Coeff-Com: -0.117D-01-0.284D+00-0.913D-01 0.134D+01 Coeff: -0.504D-03 0.181D-02-0.446D-02 0.885D-02-0.137D-01 0.506D-01 Coeff: -0.117D-01-0.284D+00-0.913D-01 0.134D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.18D-04 DE=-9.45D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.188748120023433 Delta-E= -0.000000031789 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.188748120023433 IErMin=11 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.111D-02-0.238D-02 0.459D-02-0.105D-01 0.263D-01 Coeff-Com: -0.187D-01 0.374D-01-0.222D+00-0.102D+00 0.129D+01 Coeff: -0.331D-03 0.111D-02-0.238D-02 0.459D-02-0.105D-01 0.263D-01 Coeff: -0.187D-01 0.374D-01-0.222D+00-0.102D+00 0.129D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=5.49D-05 DE=-3.18D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.188748113263046 Delta-E= -0.000000006760 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.188748113263046 IErMin=12 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-04 0.244D-03-0.644D-03 0.164D-02-0.300D-02 0.649D-02 Coeff-Com: -0.334D-02-0.980D-03 0.294D-01-0.128D+00-0.160D+00 0.126D+01 Coeff: -0.618D-04 0.244D-03-0.644D-03 0.164D-02-0.300D-02 0.649D-02 Coeff: -0.334D-02-0.980D-03 0.294D-01-0.128D+00-0.160D+00 0.126D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.94D-05 DE=-6.76D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.188748112329677 Delta-E= -0.000000000933 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.188748112329677 IErMin=13 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.624D-04-0.155D-03 0.551D-03-0.200D-02 0.175D-02 Coeff-Com: 0.935D-03 0.189D-02-0.467D-02 0.260D-01-0.326D-01-0.309D+00 Coeff-Com: 0.132D+01 Coeff: -0.186D-04 0.624D-04-0.155D-03 0.551D-03-0.200D-02 0.175D-02 Coeff: 0.935D-03 0.189D-02-0.467D-02 0.260D-01-0.326D-01-0.309D+00 Coeff: 0.132D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=4.06D-06 DE=-9.33D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.188748112225539 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.188748112225539 IErMin=14 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04 0.804D-04-0.208D-03 0.507D-03-0.618D-03 0.934D-04 Coeff-Com: -0.132D-03-0.136D-03 0.256D-02-0.687D-02 0.776D-02 0.560D-01 Coeff-Com: -0.514D+00 0.145D+01 Coeff: -0.225D-04 0.804D-04-0.208D-03 0.507D-03-0.618D-03 0.934D-04 Coeff: -0.132D-03-0.136D-03 0.256D-02-0.687D-02 0.776D-02 0.560D-01 Coeff: -0.514D+00 0.145D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.65D-06 DE=-1.04D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.188748112208828 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.188748112208828 IErMin=15 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 2.98D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-05 0.149D-04-0.383D-04 0.119D-03-0.323D-03 0.418D-03 Coeff-Com: -0.137D-03 0.927D-04-0.663D-03 0.268D-02-0.295D-02-0.187D-01 Coeff-Com: 0.156D+00-0.766D+00 0.163D+01 Coeff: -0.416D-05 0.149D-04-0.383D-04 0.119D-03-0.323D-03 0.418D-03 Coeff: -0.137D-03 0.927D-04-0.663D-03 0.268D-02-0.295D-02-0.187D-01 Coeff: 0.156D+00-0.766D+00 0.163D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=7.89D-07 DE=-1.67D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.188748112202916 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.188748112202916 IErMin=16 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 2.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-05 0.648D-05-0.173D-04 0.424D-04-0.399D-04 0.225D-04 Coeff-Com: -0.668D-04-0.896D-04 0.251D-03-0.280D-03 0.545D-03 0.302D-02 Coeff-Com: -0.200D-01 0.115D+00-0.512D+00 0.141D+01 Coeff: -0.175D-05 0.648D-05-0.173D-04 0.424D-04-0.399D-04 0.225D-04 Coeff: -0.668D-04-0.896D-04 0.251D-03-0.280D-03 0.545D-03 0.302D-02 Coeff: -0.200D-01 0.115D+00-0.512D+00 0.141D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.71D-07 DE=-5.91D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.188748112204166 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.89D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.188748112202916 IErMin=17 ErrMin= 7.89D-09 ErrMax= 7.89D-09 EMaxC= 1.00D-01 BMatC= 4.66D-15 BMatP= 3.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.40D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.40D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.258D-06 0.266D-05-0.220D-04 0.374D-04-0.205D-04 0.368D-04 Coeff-Com: -0.660D-04 0.663D-04 0.125D-03-0.300D-03 0.243D-02-0.676D-02 Coeff-Com: 0.582D-01-0.467D+00 0.141D+01 Coeff: -0.258D-06 0.266D-05-0.220D-04 0.374D-04-0.205D-04 0.368D-04 Coeff: -0.660D-04 0.663D-04 0.125D-03-0.300D-03 0.243D-02-0.676D-02 Coeff: 0.582D-01-0.467D+00 0.141D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=9.00D-08 DE= 1.25D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.29D-09 MaxDP=9.00D-08 DE= 1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.188748112204 A.U. after 18 cycles Convg = 0.5285D-08 -V/T = 1.0013 KE=-1.437859835987D+02 PE=-1.127125846378D+03 EE= 6.061036465708D+02 Leave Link 502 at Mon Nov 16 11:40:32 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 Mon Nov 16 11:40:33 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 Mon Nov 16 11:40:33 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 200.4092305230 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 Mon Nov 16 11:40:33 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 2.100D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:40:34 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:40:34 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= -230.884848293097 Leave Link 401 at Mon Nov 16 11:40:35 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 Mon Nov 16 11:40:36 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 -0.001044 CU -0.000975 UV -0.001143 TOTAL -230.536499 ITN= 1 MaxIt= 64 E= -230.5333375970 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5373991424 DE=-4.06D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5380696263 DE=-6.70D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5382083684 DE=-1.39D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5382497647 DE=-4.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5382596903 DE=-9.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5382617388 DE=-2.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5382613282 DE= 4.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5382604763 DE= 8.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5382596764 DE= 8.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5382590540 DE= 6.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5382585988 DE= 4.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5382582758 DE= 3.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5382580492 DE= 2.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5382578909 DE= 1.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5382577803 DE= 1.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5382577029 DE= 7.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5382576485 DE= 5.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5382576102 DE= 3.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5382575830 DE= 2.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5382575638 DE= 1.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5382575501 DE= 1.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5382575404 DE= 9.77D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5790612189 ( 1) 0.7239982 ( 9)-0.4541518 ( 22)-0.2207427 ( 14)-0.1799325 ( 4)-0.1542223 ( 11)-0.1254011 ( 2)-0.1245155 ( 20)-0.1163531 ( 47) 0.1055299 ( 6) 0.1052835 ( 5)-0.0934297 ( 64) 0.0897934 ( 13) 0.0825347 ( 101)-0.0673583 ( 31)-0.0661146 ( 23) 0.0609295 ( 21) 0.0515887 ( 7) 0.0503925 ( 38)-0.0497485 ( 28)-0.0479236 ( 152) 0.0467752 ( 67) 0.0466614 ( 73) 0.0459594 ( 69)-0.0459302 ( 78)-0.0453266 ( 37)-0.0441297 ( 58)-0.0427536 ( 36)-0.0407998 ( 52)-0.0389433 ( 131)-0.0379874 ( 48) 0.0358584 ( 125) 0.0350933 ( 45)-0.0343499 ( 68) 0.0342009 ( 53)-0.0337160 ( 19) 0.0332715 ( 3)-0.0315675 ( 108) 0.0311154 ( 29)-0.0291827 ( 17) 0.0289900 ( 41) 0.0280619 ( 80) 0.0276230 ( 26) 0.0261200 ( 30) 0.0253755 ( 106) 0.0249985 ( 66)-0.0242752 ( 109)-0.0241026 ( 168) 0.0232847 ( 49)-0.0228546 ( 24)-0.0226624 ( ( 2) EIGENVALUE -230.5382575334 ( 9) 0.7045890 ( 1) 0.4048057 ( 20) 0.2351938 ( 13) 0.2129192 ( 5)-0.2012213 ( 14)-0.1631325 ( 4)-0.1369041 ( 64)-0.1283984 ( 11)-0.1181207 ( 23)-0.1107642 ( 22) 0.0952106 ( 7)-0.0936315 ( 17) 0.0798523 ( 78) 0.0751223 ( 152)-0.0744601 ( 38) 0.0712401 ( 47) 0.0699879 ( 52)-0.0693512 ( 30) 0.0576096 ( 68)-0.0558300 ( 131) 0.0548824 ( 53) 0.0529759 ( 32)-0.0517888 ( 6)-0.0494862 ( 41) 0.0484887 ( 37)-0.0478074 ( 106)-0.0469109 ( 21)-0.0452214 ( 31) 0.0419874 ( 88)-0.0378227 ( 101)-0.0372920 ( 67) 0.0340007 ( 57) 0.0338112 ( 59) 0.0336290 ( 65) 0.0333231 ( 58)-0.0328071 ( 109) 0.0324087 ( 69)-0.0314392 ( 96) 0.0303713 ( 28)-0.0291044 ( 123)-0.0288529 ( 166)-0.0286772 ( 160)-0.0286091 ( 125) 0.0275992 ( 26)-0.0268158 ( 92) 0.0264199 ( 128)-0.0253868 ( 105) 0.0251213 ( 43) 0.0241368 ( 46)-0.0229013 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190951D+01 2 0.549687D-02 0.116683D+01 3 -0.476136D-02 -0.197807D+00 0.174245D+01 4 -0.666059D-01 -0.188238D+00 0.357107D+00 0.252965D+00 5 -0.180127D-01 -0.816468D+00 -0.336283D-01 -0.192021D+00 0.832964D+00 6 0.242961D-02 0.818720D-01 0.151015D-01 0.649837D-02 -0.120115D-01 6 6 0.952855D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192477D+01 2 -0.549675D-02 0.155687D+01 3 0.476140D-02 0.197807D+00 0.178111D+01 4 0.666060D-01 0.188238D+00 -0.357107D+00 0.180678D+00 5 0.180127D-01 0.816468D+00 0.336283D-01 0.192021D+00 0.473895D+00 6 -0.242961D-02 -0.818719D-01 -0.151016D-01 -0.649839D-02 0.120114D-01 6 6 0.826705D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191714D+01 2 0.599648D-07 0.136185D+01 3 0.212727D-07 -0.103290D-06 0.176178D+01 4 0.399668D-07 0.828774D-07 -0.509703D-08 0.216821D+00 5 0.505627D-08 -0.520172D-07 0.251730D-07 0.890939D-07 0.653429D+00 6 -0.864866D-09 0.292659D-07 -0.610097D-07 -0.785894D-08 -0.424585D-07 6 6 0.889780D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:46:04 2009, MaxMem= 104857600 cpu: 326.9 (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 Mon Nov 16 11:46:04 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 Mon Nov 16 11:46:04 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= -0.0408037 Derivative Coupling -0.0032315634 -0.0004138188 0.0139584513 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0038790597 0.0024784036 -0.0051872328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0112356391 -0.0019667548 -0.0003836298 -0.0043022321 -0.0081299368 0.0038369513 -0.0469685551 -0.0257052218 -0.0177161123 0.0156599725 -0.0123999448 -0.0000301588 -0.0000901635 0.0001309737 -0.0001781810 0.0320364608 0.0321038110 -0.0310146874 -0.0074252021 -0.0104011345 -0.0023134466 -0.0045591887 0.0236066499 0.0424190188 0.0033260880 0.0013408545 -0.0034789126 0.0004396847 -0.0006438813 0.0000879399 Unscaled Gradient Difference 0.0034702789 0.0084606400 0.0012730030 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034390123 0.0091123602 -0.0085170339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0215807459 -0.0675805048 -0.0347093836 0.0374481942 0.0396861166 0.0620757391 -0.0706233954 0.0376950991 -0.0776015780 -0.0880565243 0.0533941978 -0.0375718204 0.0019696928 0.0018771381 0.0001460024 0.0477787925 0.0502593680 0.0830427310 0.0030806370 0.0028844874 0.0078095352 0.0481447524 -0.1302307925 -0.0141122922 -0.0071172228 -0.0067699175 0.0108780156 -0.0011149634 0.0012118076 0.0072870818 Gradient of iOther State -0.0037623960 -0.0115612028 0.0035690074 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048454974 -0.0015574721 -0.0037646245 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0186463726 0.0117643788 0.0216344588 0.0018521311 -0.0370187973 -0.0149712785 -0.0260325955 -0.0095511898 0.0211952909 0.0453294321 -0.0371311959 0.0062369722 -0.0013842196 -0.0005895811 0.0002543163 0.0323659264 0.0353333898 -0.0611341948 -0.0120498092 -0.0135040641 -0.0084799191 -0.0667038538 0.0618900421 0.0440081698 0.0076481379 0.0040375234 -0.0076791266 -0.0007546236 -0.0021118310 -0.0008690718 Gradient of iVec State. -0.0002921171 -0.0031005627 0.0048420104 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0082845097 0.0075548881 -0.0122816583 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0402271186 -0.0558161259 -0.0130749248 0.0393003253 0.0026673193 0.0471044606 -0.0966559909 0.0281439093 -0.0564062871 -0.0427270921 0.0162630019 -0.0313348482 0.0005854732 0.0012875569 0.0004003187 0.0801447188 0.0855927578 0.0219085362 -0.0089691721 -0.0106195767 -0.0006703840 -0.0185591014 -0.0683407504 0.0298958776 0.0005309151 -0.0027323941 0.0031988890 -0.0018695870 -0.0009000235 0.0064180100 The angle between DerCp and UGrDif has cos=-0.060 and it is: 1.631 rad or : 93.45 degrees. The length**2 of DerCp is:0.0097 and GrDif is:0.0693 But the length of DerCp is:0.0983 and GrDif is:0.2633 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0983) and UGrDif(L=0.2633) is 93.45 degs Angle of Force (L=0.2139) and UGrDif(L=0.2633) is 36.25 degs Angle of Force (L=0.2139) and DerCp (L=0.0983) is 63.96 degs Projected Gradient of iVec State. 0.0007937639 -0.0084069099 -0.0108954349 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018152759 -0.0012758262 -0.0009690943 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0135958762 -0.0078134554 0.0109117419 0.0184459745 -0.0156288296 0.0008484593 0.0013630244 0.0299266781 0.0151845557 0.0004035943 -0.0067952931 -0.0057803653 -0.0006564602 -0.0001271257 0.0004909915 0.0135540429 0.0172452778 -0.0014558889 -0.0031502961 -0.0014966074 -0.0035103895 -0.0464057838 -0.0050284636 -0.0057150894 0.0018216690 0.0004376991 -0.0004837182 -0.0015806811 -0.0010371441 0.0013742321 Projected Ivec Gradient: RMS= 0.00651 MAX= 0.04641 Leave Link 1003 at Mon Nov 16 11:47:26 2009, MaxMem= 104857600 cpu: 81.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.096655991 RMS 0.019529915 Leave Link 716 at Mon Nov 16 11:47:26 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 Mon Nov 16 11:47:27 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= 85.431108596 ECS= 2.097506569 EG= 0.230984344 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.759599508 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 119.0440213432 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 Mon Nov 16 11:47:31 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 Mon Nov 16 11:47:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:47:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 11:47:32 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= 0.232313211744653 DIIS: error= 5.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.232313211744653 IErMin= 1 ErrMin= 5.51D-03 ErrMax= 5.51D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-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=2.44D-03 MaxDP=1.68D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.227430890912956 Delta-E= -0.004882320832 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.227430890912956 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: -0.673D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.655D+00 0.166D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=1.41D-02 DE=-4.88D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.225982307094199 Delta-E= -0.001448583819 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.225982307094199 IErMin= 3 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 8.68D-06 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.251D+00-0.757D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.250D+00-0.754D+00 0.150D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=3.14D-03 DE=-1.45D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.225911759928721 Delta-E= -0.000070547165 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.225911759928721 IErMin= 4 ErrMin= 8.48D-05 ErrMax= 8.48D-05 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 8.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.337D+00-0.793D+00 0.156D+01 Coeff: -0.108D+00 0.337D+00-0.793D+00 0.156D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=7.51D-04 DE=-7.05D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.225905148502420 Delta-E= -0.000006611426 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.225905148502420 IErMin= 5 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-02-0.240D-01 0.110D+00-0.654D+00 0.156D+01 Coeff: 0.596D-02-0.240D-01 0.110D+00-0.654D+00 0.156D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=5.50D-04 DE=-6.61D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.225902935753069 Delta-E= -0.000002212749 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.225902935753069 IErMin= 6 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.122D-01-0.820D-01 0.680D+00-0.223D+01 0.262D+01 Coeff: -0.244D-02 0.122D-01-0.820D-01 0.680D+00-0.223D+01 0.262D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=5.65D-04 DE=-2.21D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.225901707954435 Delta-E= -0.000001227799 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.225901707954435 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.173D-01-0.806D-02-0.270D+00 0.120D+01-0.186D+01 Coeff-Com: 0.193D+01 Coeff: -0.660D-02 0.173D-01-0.806D-02-0.270D+00 0.120D+01-0.186D+01 Coeff: 0.193D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=3.03D-04 DE=-1.23D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.225901465149477 Delta-E= -0.000000242805 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.225901465149477 IErMin= 8 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 8.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.621D-02-0.908D-03 0.131D+00-0.568D+00 0.931D+00 Coeff-Com: -0.148D+01 0.199D+01 Coeff: 0.255D-02-0.621D-02-0.908D-03 0.131D+00-0.568D+00 0.931D+00 Coeff: -0.148D+01 0.199D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=1.82D-04 DE=-2.43D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.225901408467237 Delta-E= -0.000000056682 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.225901408467237 IErMin= 9 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.292D-02-0.230D-02-0.307D-01 0.157D+00-0.269D+00 Coeff-Com: 0.496D+00-0.103D+01 0.168D+01 Coeff: -0.112D-02 0.292D-02-0.230D-02-0.307D-01 0.157D+00-0.269D+00 Coeff: 0.496D+00-0.103D+01 0.168D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=6.22D-05 DE=-5.67D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.225901402051107 Delta-E= -0.000000006416 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.225901402051107 IErMin=10 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.251D-03-0.114D-02 0.149D-01-0.598D-01 0.940D-01 Coeff-Com: -0.165D+00 0.356D+00-0.830D+00 0.159D+01 Coeff: 0.148D-03-0.251D-03-0.114D-02 0.149D-01-0.598D-01 0.940D-01 Coeff: -0.165D+00 0.356D+00-0.830D+00 0.159D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.71D-05 DE=-6.42D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.225901401472271 Delta-E= -0.000000000579 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.225901401472271 IErMin=11 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.513D-03-0.525D-03-0.303D-02 0.182D-01-0.332D-01 Coeff-Com: 0.723D-01-0.154D+00 0.353D+00-0.926D+00 0.167D+01 Coeff: -0.193D-03 0.513D-03-0.525D-03-0.303D-02 0.182D-01-0.332D-01 Coeff: 0.723D-01-0.154D+00 0.353D+00-0.926D+00 0.167D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=3.90D-06 DE=-5.79D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.225901401416209 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.225901401416209 IErMin=12 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 4.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-04-0.846D-04-0.143D-03 0.247D-02-0.105D-01 0.171D-01 Coeff-Com: -0.349D-01 0.723D-01-0.160D+00 0.435D+00-0.992D+00 0.167D+01 Coeff: 0.410D-04-0.846D-04-0.143D-03 0.247D-02-0.105D-01 0.171D-01 Coeff: -0.349D-01 0.723D-01-0.160D+00 0.435D+00-0.992D+00 0.167D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.07D-06 DE=-5.61D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.225901401411505 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.225901401411505 IErMin=13 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 4.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.524D-04-0.315D-04-0.453D-03 0.239D-02-0.406D-02 Coeff-Com: 0.918D-02-0.195D-01 0.444D-01-0.126D+00 0.314D+00-0.762D+00 Coeff-Com: 0.154D+01 Coeff: -0.207D-04 0.524D-04-0.315D-04-0.453D-03 0.239D-02-0.406D-02 Coeff: 0.918D-02-0.195D-01 0.444D-01-0.126D+00 0.314D+00-0.762D+00 Coeff: 0.154D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=2.77D-07 DE=-4.70D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.225901401411207 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.74D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.225901401411207 IErMin=14 ErrMin= 5.74D-09 ErrMax= 5.74D-09 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 3.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-06-0.157D-05-0.160D-05 0.169D-04-0.927D-04 0.114D-03 Coeff-Com: -0.640D-03 0.154D-02-0.387D-02 0.134D-01-0.396D-01 0.156D+00 Coeff-Com: -0.604D+00 0.148D+01 Coeff: 0.741D-06-0.157D-05-0.160D-05 0.169D-04-0.927D-04 0.114D-03 Coeff: -0.640D-03 0.154D-02-0.387D-02 0.134D-01-0.396D-01 0.156D+00 Coeff: -0.604D+00 0.148D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=8.19D-08 DE=-2.98D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.225901401411221 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.50D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.225901401411207 IErMin=15 ErrMin= 1.50D-09 ErrMax= 1.50D-09 EMaxC= 1.00D-01 BMatC= 1.72D-16 BMatP= 2.53D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-06-0.995D-06-0.315D-05 0.489D-04-0.196D-03 0.334D-03 Coeff-Com: -0.505D-03 0.970D-03-0.205D-02 0.458D-02-0.819D-02-0.795D-02 Coeff-Com: 0.137D+00-0.624D+00 0.150D+01 Coeff: 0.533D-06-0.995D-06-0.315D-05 0.489D-04-0.196D-03 0.334D-03 Coeff: -0.505D-03 0.970D-03-0.205D-02 0.458D-02-0.819D-02-0.795D-02 Coeff: 0.137D+00-0.624D+00 0.150D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=1.46D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.82D-09 MaxDP=1.46D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.225901401411 A.U. after 16 cycles Convg = 0.2818D-08 -V/T = 1.0046 KE=-4.935322179168D+01 PE=-1.680238832373D+02 EE= 9.855898508724D+01 Leave Link 502 at Mon Nov 16 11:47:32 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 Mon Nov 16 11:47:32 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.225901401411 ONIOM: gridpoint 2 method: high system: model energy: -230.538257533378 ONIOM: gridpoint 3 method: low system: real energy: 0.188748112204 ONIOM: extrapolated energy = -230.575410822585 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=0.0995) and UGrDif(L=0.2618) is 93.46 degs Angle of Force (L=0.2142) and UGrDif(L=0.2618) is 36.25 degs Angle of Force (L=0.2142) and DerCp (L=0.0995) is 63.90 degs Conical Intersection: SCoef= 0.31170550 EDif= -0.04080369 (' Scaled Projected Gradient of iVec State. ') 0.0013223189 -0.0042085896 -0.0075030521 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0021063423 0.0011192731 -0.0026316751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0211363983 -0.0281514185 -0.0007506562 0.0298984020 -0.0035277335 0.0199422675 -0.0207863152 0.0412407001 -0.0088141245 -0.0264704211 0.0094710433 -0.0173141003 -0.0000527254 0.0004504107 0.0005340267 0.0285413295 0.0329947015 0.0237253731 -0.0022789423 -0.0007152484 -0.0011362467 -0.0311680256 -0.0463744944 -0.0124845353 -0.0003298201 -0.0016270454 0.0028206931 -0.0019185414 -0.0006715990 0.0036120299 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:47:32 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 -0.001322319 0.004208590 0.007503052 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 -0.002106342 -0.001119273 0.002631675 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.021136398 0.028151418 0.000750656 32 6 -0.029898402 0.003527733 -0.019942267 33 6 0.020786315 -0.041240700 0.008814125 34 6 0.026470421 -0.009471043 0.017314100 35 1 0.000052725 -0.000450411 -0.000534027 36 6 -0.028541330 -0.032994702 -0.023725373 37 1 0.002278942 0.000715248 0.001136247 38 6 0.031168026 0.046374494 0.012484535 39 1 0.000329820 0.001627045 -0.002820693 40 1 0.001918541 0.000671599 -0.003612030 ------------------------------------------------------------------- Cartesian Forces: Max 0.046374494 RMS 0.009879435 Leave Link 716 at Mon Nov 16 11:47:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051892743 RMS 0.005106010 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 --- 0.00460 0.00533 0.00556 0.00617 0.00733 Eigenvalues --- 0.00861 0.01096 0.01210 0.01438 0.01746 Eigenvalues --- 0.01925 0.02068 0.02111 0.02217 0.02432 Eigenvalues --- 0.02871 0.03419 0.03525 0.03617 0.03662 Eigenvalues --- 0.03822 0.04071 0.04253 0.04606 0.04764 Eigenvalues --- 0.04836 0.04923 0.04941 0.04965 0.04975 Eigenvalues --- 0.05104 0.05438 0.05746 0.06094 0.06724 Eigenvalues --- 0.06878 0.07092 0.07464 0.07931 0.08039 Eigenvalues --- 0.08254 0.08445 0.08466 0.08486 0.08497 Eigenvalues --- 0.08525 0.08600 0.08611 0.08870 0.09366 Eigenvalues --- 0.11044 0.12037 0.12200 0.12298 0.12321 Eigenvalues --- 0.12372 0.12397 0.13260 0.13584 0.14778 Eigenvalues --- 0.15969 0.16003 0.16371 0.16486 0.18074 Eigenvalues --- 0.19453 0.20568 0.21686 0.21921 0.21937 Eigenvalues --- 0.23304 0.23793 0.24499 0.27247 0.29590 Eigenvalues --- 0.29898 0.30137 0.30387 0.30516 0.30595 Eigenvalues --- 0.30637 0.30759 0.30809 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33172 0.34787 0.35271 Eigenvalues --- 0.36482 0.36490 0.36518 0.36585 0.40487 Eigenvalues --- 0.42820 0.45806 0.71015 2.507531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04829239 RMS(Int)= 0.00078316 Iteration 2 RMS(Cart)= 0.00169762 RMS(Int)= 0.00021409 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00021409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 -0.00002 0.00000 -0.00001 -0.00001 2.12401 R2 2.12553 0.00002 0.00000 0.00005 0.00005 2.12558 R3 2.87591 0.00098 0.00000 -0.00118 -0.00132 2.87458 R4 2.81747 -0.00123 0.00000 0.00031 0.00050 2.81797 R5 2.12053 0.00000 0.00000 -0.00003 -0.00003 2.12050 R6 2.12129 0.00000 0.00000 0.00001 0.00001 2.12130 R7 2.88963 0.00050 0.00000 0.00357 0.00340 2.89304 R8 2.12120 0.00002 0.00000 0.00006 0.00006 2.12126 R9 2.11957 -0.00001 0.00000 -0.00001 -0.00001 2.11956 R10 2.87937 -0.00030 0.00000 0.00237 0.00213 2.88150 R11 2.11559 -0.00189 0.00000 0.00007 0.00047 2.11606 R12 2.11975 -0.00001 0.00000 -0.00004 -0.00004 2.11971 R13 2.87097 -0.00071 0.00000 0.00035 0.00042 2.87139 R14 3.01035 -0.00205 0.00000 -0.00515 -0.00472 3.00563 R15 2.11924 0.00000 0.00000 -0.00001 -0.00001 2.11923 R16 2.12029 0.00003 0.00000 0.00008 0.00008 2.12037 R17 2.88507 0.00006 0.00000 0.00132 0.00100 2.88606 R18 2.11930 0.00000 0.00000 0.00001 0.00001 2.11932 R19 2.11989 -0.00003 0.00000 -0.00006 -0.00006 2.11983 R20 2.87967 0.00054 0.00000 0.00120 0.00101 2.88067 R21 2.12537 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11991 0.00001 0.00000 0.00001 0.00001 2.11992 R23 2.87758 0.00059 0.00000 0.00138 0.00099 2.87857 R24 2.11960 0.00001 0.00000 0.00003 0.00003 2.11963 R25 2.12104 -0.00001 0.00000 -0.00001 -0.00001 2.12103 R26 2.88312 0.00061 0.00000 0.00121 0.00102 2.88414 R27 2.12052 0.00000 0.00000 -0.00003 -0.00003 2.12049 R28 2.12127 0.00001 0.00000 0.00002 0.00002 2.12129 R29 2.87875 0.00105 0.00000 0.00018 0.00009 2.87883 R30 2.12527 -0.00002 0.00000 -0.00006 -0.00006 2.12521 R31 2.12419 0.00002 0.00000 0.00006 0.00006 2.12425 R32 2.80698 -0.00035 0.00000 0.00098 0.00129 2.80827 R33 2.62333 0.00048 0.00000 0.00329 0.00339 2.62672 R34 2.91344 -0.03622 0.00000 -0.00736 -0.00749 2.90595 R35 2.69762 -0.03380 0.00000 -0.01405 -0.01386 2.68376 R36 2.02746 0.00035 0.00000 0.00039 0.00039 2.02785 R37 2.73169 0.01110 0.00000 -0.01173 -0.01158 2.72011 R38 2.02999 -0.00019 0.00000 0.00015 0.00015 2.03013 R39 2.78047 0.00390 0.00000 0.00583 0.00589 2.78635 R40 2.02914 0.00021 0.00000 0.00003 0.00003 2.02917 R41 2.88629 -0.05189 0.00000 -0.01522 -0.01513 2.87116 R42 2.03626 -0.00017 0.00000 -0.00111 -0.00111 2.03516 A1 1.88944 0.00012 0.00000 0.00374 0.00369 1.89314 A2 1.87925 -0.00083 0.00000 -0.00443 -0.00442 1.87483 A3 1.91819 -0.00043 0.00000 0.00014 0.00024 1.91843 A4 1.96998 0.00039 0.00000 0.01484 0.01485 1.98483 A5 1.97392 -0.00010 0.00000 0.00949 0.00937 1.98330 A6 1.83056 0.00078 0.00000 -0.02504 -0.02520 1.80536 A7 1.89855 0.00062 0.00000 -0.00139 -0.00171 1.89684 A8 1.91443 -0.00002 0.00000 0.00668 0.00695 1.92138 A9 1.91969 -0.00104 0.00000 -0.01298 -0.01293 1.90675 A10 1.88311 -0.00016 0.00000 0.00268 0.00268 1.88579 A11 1.91186 0.00007 0.00000 0.00105 0.00125 1.91311 A12 1.93549 0.00055 0.00000 0.00418 0.00392 1.93941 A13 1.88369 -0.00017 0.00000 -0.00316 -0.00313 1.88056 A14 1.92357 0.00120 0.00000 -0.00038 -0.00070 1.92287 A15 1.97925 -0.00182 0.00000 0.00617 0.00661 1.98587 A16 1.86951 -0.00027 0.00000 -0.00036 -0.00029 1.86922 A17 1.88536 0.00084 0.00000 -0.00560 -0.00597 1.87939 A18 1.91850 0.00028 0.00000 0.00273 0.00283 1.92133 A19 1.90600 -0.00055 0.00000 0.00233 0.00229 1.90829 A20 1.92171 -0.00066 0.00000 0.00170 0.00214 1.92385 A21 1.98673 0.00280 0.00000 0.00155 0.00065 1.98739 A22 1.86083 0.00032 0.00000 0.00248 0.00235 1.86319 A23 1.86050 -0.00185 0.00000 -0.00984 -0.00934 1.85116 A24 1.92284 -0.00025 0.00000 0.00154 0.00166 1.92450 A25 1.89914 0.00129 0.00000 -0.00042 -0.00053 1.89861 A26 1.93312 0.00136 0.00000 0.00112 0.00103 1.93416 A27 1.94918 -0.00450 0.00000 -0.00133 -0.00100 1.94819 A28 1.86493 -0.00071 0.00000 -0.00020 -0.00014 1.86479 A29 1.90930 0.00180 0.00000 -0.00035 -0.00031 1.90899 A30 1.90613 0.00096 0.00000 0.00121 0.00096 1.90710 A31 1.89979 0.00096 0.00000 0.00009 0.00035 1.90014 A32 1.90556 -0.00010 0.00000 -0.00110 -0.00085 1.90471 A33 1.97422 -0.00146 0.00000 0.00301 0.00215 1.97638 A34 1.85853 -0.00021 0.00000 -0.00151 -0.00164 1.85688 A35 1.89206 0.00040 0.00000 -0.00031 -0.00007 1.89199 A36 1.92983 0.00050 0.00000 -0.00042 -0.00015 1.92968 A37 1.91749 -0.00022 0.00000 -0.00011 -0.00022 1.91728 A38 1.89442 -0.00065 0.00000 -0.00065 -0.00059 1.89383 A39 1.98571 0.00146 0.00000 0.00154 0.00163 1.98734 A40 1.86312 0.00022 0.00000 -0.00007 -0.00005 1.86307 A41 1.89581 -0.00101 0.00000 -0.00092 -0.00096 1.89485 A42 1.90336 0.00015 0.00000 0.00012 0.00010 1.90346 A43 1.90827 0.00052 0.00000 0.00171 0.00179 1.91006 A44 1.89970 -0.00005 0.00000 -0.00252 -0.00250 1.89720 A45 1.97078 -0.00085 0.00000 0.00132 0.00115 1.97193 A46 1.86858 -0.00013 0.00000 -0.00029 -0.00032 1.86826 A47 1.90091 0.00006 0.00000 0.00044 0.00057 1.90148 A48 1.91284 0.00049 0.00000 -0.00073 -0.00076 1.91209 A49 1.89688 -0.00080 0.00000 -0.00343 -0.00319 1.89369 A50 1.92693 -0.00044 0.00000 0.00466 0.00473 1.93166 A51 1.97707 0.00206 0.00000 -0.00338 -0.00397 1.97310 A52 1.87166 0.00031 0.00000 0.00069 0.00062 1.87227 A53 1.88170 -0.00088 0.00000 -0.00373 -0.00362 1.87808 A54 1.90613 -0.00034 0.00000 0.00512 0.00534 1.91146 A55 1.90573 -0.00055 0.00000 0.00076 0.00088 1.90661 A56 1.91831 0.00114 0.00000 0.00338 0.00307 1.92138 A57 1.88769 -0.00113 0.00000 -0.01136 -0.01103 1.87666 A58 1.88461 -0.00015 0.00000 0.00309 0.00313 1.88773 A59 1.93669 0.00062 0.00000 0.00370 0.00347 1.94016 A60 1.93083 0.00008 0.00000 0.00056 0.00058 1.93141 A61 2.14364 0.00211 0.00000 0.00387 0.00421 2.14785 A62 2.09783 0.00278 0.00000 -0.00405 -0.00419 2.09365 A63 2.02925 -0.00463 0.00000 -0.00118 -0.00142 2.02783 A64 1.97263 -0.00035 0.00000 0.00242 0.00241 1.97504 A65 2.15693 0.00080 0.00000 -0.00056 -0.00056 2.15638 A66 2.15357 -0.00042 0.00000 -0.00191 -0.00191 2.15166 A67 2.02504 0.00506 0.00000 0.01593 0.01576 2.04079 A68 2.11402 -0.00399 0.00000 -0.00771 -0.00810 2.10592 A69 2.14379 -0.00099 0.00000 -0.00939 -0.00980 2.13399 A70 2.05044 -0.00472 0.00000 -0.00660 -0.00663 2.04381 A71 2.13080 0.00354 0.00000 0.00661 0.00660 2.13741 A72 2.10050 0.00118 0.00000 -0.00039 -0.00037 2.10012 A73 1.48647 -0.01017 0.00000 -0.00321 -0.00329 1.48318 A74 2.05930 0.00467 0.00000 0.01389 0.01366 2.07296 A75 2.03895 0.00194 0.00000 0.00894 0.00874 2.04770 A76 2.04236 0.00058 0.00000 0.00150 0.00177 2.04413 A77 2.13491 -0.01098 0.00000 0.00393 0.00273 2.13765 A78 2.08877 0.01036 0.00000 0.00438 0.00390 2.09268 D1 2.88219 0.00005 0.00000 0.00268 0.00266 2.88485 D2 0.82622 -0.00011 0.00000 -0.00357 -0.00357 0.82265 D3 -1.30703 -0.00011 0.00000 -0.00470 -0.00454 -1.31157 D4 0.79785 0.00021 0.00000 -0.00798 -0.00801 0.78983 D5 -1.25812 0.00005 0.00000 -0.01424 -0.01425 -1.27237 D6 2.89182 0.00005 0.00000 -0.01537 -0.01522 2.87660 D7 -1.35851 -0.00044 0.00000 -0.01155 -0.01111 -1.36962 D8 2.86871 -0.00059 0.00000 -0.01781 -0.01735 2.85136 D9 0.73546 -0.00059 0.00000 -0.01894 -0.01832 0.71715 D10 0.12647 -0.00012 0.00000 0.02144 0.02143 0.14790 D11 3.06935 0.00095 0.00000 0.07820 0.07822 -3.13562 D12 2.24019 -0.00034 0.00000 0.03279 0.03282 2.27301 D13 -1.10012 0.00073 0.00000 0.08956 0.08961 -1.01050 D14 -1.88917 0.00063 0.00000 0.03974 0.03946 -1.84972 D15 1.05371 0.00169 0.00000 0.09650 0.09625 1.14996 D16 0.50413 -0.00056 0.00000 0.02847 0.02874 0.53287 D17 2.54026 -0.00033 0.00000 0.02602 0.02623 2.56649 D18 -1.58377 -0.00037 0.00000 0.03383 0.03429 -1.54948 D19 2.59001 -0.00039 0.00000 0.01945 0.01956 2.60957 D20 -1.65704 -0.00015 0.00000 0.01700 0.01704 -1.64000 D21 0.50211 -0.00020 0.00000 0.02481 0.02511 0.52721 D22 -1.61659 -0.00021 0.00000 0.02601 0.02611 -1.59048 D23 0.41954 0.00003 0.00000 0.02355 0.02360 0.44314 D24 2.57869 -0.00001 0.00000 0.03137 0.03166 2.61035 D25 0.73083 -0.00072 0.00000 0.00220 0.00234 0.73316 D26 -1.30675 -0.00041 0.00000 -0.00314 -0.00311 -1.30986 D27 2.80749 -0.00165 0.00000 -0.00766 -0.00749 2.80000 D28 -1.35612 0.00004 0.00000 0.00616 0.00626 -1.34985 D29 2.88949 0.00036 0.00000 0.00082 0.00082 2.89031 D30 0.72055 -0.00088 0.00000 -0.00370 -0.00356 0.71698 D31 2.89275 -0.00026 0.00000 0.00828 0.00846 2.90121 D32 0.85517 0.00005 0.00000 0.00294 0.00302 0.85819 D33 -1.31377 -0.00119 0.00000 -0.00158 -0.00136 -1.31514 D34 1.60238 0.00093 0.00000 -0.01059 -0.01047 1.59191 D35 -0.44267 0.00023 0.00000 -0.01074 -0.01058 -0.45325 D36 -2.57138 0.00118 0.00000 -0.01215 -0.01185 -2.58323 D37 -2.57839 0.00067 0.00000 -0.01351 -0.01362 -2.59201 D38 1.65975 -0.00003 0.00000 -0.01366 -0.01372 1.64603 D39 -0.46897 0.00092 0.00000 -0.01507 -0.01499 -0.48396 D40 -0.56595 -0.00009 0.00000 -0.01520 -0.01512 -0.58107 D41 -2.61100 -0.00079 0.00000 -0.01536 -0.01522 -2.62622 D42 1.54347 0.00016 0.00000 -0.01676 -0.01649 1.52698 D43 -2.62590 -0.00017 0.00000 0.00246 0.00235 -2.62355 D44 -0.60369 0.00005 0.00000 0.00010 0.00012 -0.60356 D45 1.55304 -0.00040 0.00000 0.00085 0.00080 1.55384 D46 -0.52241 -0.00025 0.00000 0.00085 0.00084 -0.52157 D47 1.49981 -0.00003 0.00000 -0.00151 -0.00139 1.49842 D48 -2.62666 -0.00048 0.00000 -0.00077 -0.00071 -2.62736 D49 1.51311 0.00046 0.00000 0.00110 0.00104 1.51415 D50 -2.74786 0.00068 0.00000 -0.00126 -0.00119 -2.74905 D51 -0.59114 0.00023 0.00000 -0.00052 -0.00051 -0.59165 D52 -0.48912 0.00083 0.00000 0.00605 0.00605 -0.48307 D53 1.54214 0.00060 0.00000 0.00554 0.00553 1.54767 D54 -2.61869 0.00128 0.00000 0.00625 0.00632 -2.61237 D55 -2.59776 0.00028 0.00000 0.00423 0.00428 -2.59348 D56 -0.56649 0.00005 0.00000 0.00372 0.00376 -0.56274 D57 1.55586 0.00073 0.00000 0.00442 0.00455 1.56040 D58 1.65419 0.00002 0.00000 0.00647 0.00639 1.66058 D59 -2.59773 -0.00021 0.00000 0.00596 0.00587 -2.59187 D60 -0.47538 0.00047 0.00000 0.00666 0.00665 -0.46873 D61 -1.03494 -0.00001 0.00000 0.00728 0.00716 -1.02778 D62 1.00074 0.00010 0.00000 0.00646 0.00637 1.00710 D63 3.12905 0.00011 0.00000 0.00462 0.00439 3.13344 D64 3.10674 0.00002 0.00000 0.00704 0.00704 3.11377 D65 -1.14077 0.00013 0.00000 0.00622 0.00624 -1.13453 D66 0.98754 0.00015 0.00000 0.00438 0.00426 0.99180 D67 1.08244 0.00024 0.00000 0.00756 0.00757 1.09001 D68 3.11812 0.00035 0.00000 0.00674 0.00677 3.12489 D69 -1.03675 0.00036 0.00000 0.00490 0.00480 -1.03196 D70 0.55499 0.00038 0.00000 0.02143 0.02149 0.57648 D71 2.60328 0.00003 0.00000 0.02290 0.02305 2.62633 D72 -1.53598 0.00074 0.00000 0.03065 0.03071 -1.50527 D73 -1.56837 0.00024 0.00000 0.01807 0.01805 -1.55032 D74 0.47993 -0.00011 0.00000 0.01954 0.01960 0.49953 D75 2.62385 0.00059 0.00000 0.02729 0.02726 2.65112 D76 2.67589 0.00009 0.00000 0.01858 0.01853 2.69442 D77 -1.55900 -0.00026 0.00000 0.02005 0.02008 -1.53891 D78 0.58493 0.00044 0.00000 0.02780 0.02775 0.61268 D79 2.89295 -0.00064 0.00000 -0.04168 -0.04149 2.85146 D80 -1.32595 -0.00047 0.00000 -0.03547 -0.03533 -1.36128 D81 0.78367 -0.00039 0.00000 -0.03978 -0.03960 0.74408 D82 0.79333 -0.00031 0.00000 -0.03271 -0.03260 0.76073 D83 2.85762 -0.00014 0.00000 -0.02650 -0.02645 2.83117 D84 -1.31594 -0.00006 0.00000 -0.03081 -0.03071 -1.34665 D85 -1.23484 -0.00002 0.00000 -0.03420 -0.03417 -1.26901 D86 0.82944 0.00015 0.00000 -0.02799 -0.02801 0.80143 D87 2.93907 0.00023 0.00000 -0.03230 -0.03228 2.90679 D88 0.99812 -0.00071 0.00000 -0.02789 -0.02754 0.97058 D89 -1.96807 -0.00211 0.00000 -0.01821 -0.01792 -1.98599 D90 -1.09179 0.00030 0.00000 -0.02389 -0.02375 -1.11554 D91 2.22521 -0.00110 0.00000 -0.01421 -0.01413 2.21108 D92 3.09995 0.00002 0.00000 -0.03055 -0.03034 3.06960 D93 0.13375 -0.00137 0.00000 -0.02087 -0.02072 0.11303 D94 -3.01383 -0.00101 0.00000 -0.00160 -0.00177 -3.01560 D95 0.11800 0.00155 0.00000 -0.00714 -0.00713 0.11086 D96 -0.04123 0.00100 0.00000 -0.01123 -0.01134 -0.05257 D97 3.09059 0.00356 0.00000 -0.01676 -0.01671 3.07388 D98 2.11811 -0.00033 0.00000 0.01468 0.01492 2.13303 D99 -1.05089 0.00293 0.00000 -0.03191 -0.03168 -1.08257 D100 -0.85921 -0.00224 0.00000 0.02323 0.02333 -0.83589 D101 2.25497 0.00102 0.00000 -0.02336 -0.02328 2.23169 D102 0.13844 0.00518 0.00000 -0.01163 -0.01144 0.12699 D103 -2.94548 0.00528 0.00000 -0.00414 -0.00394 -2.94941 D104 -2.99341 0.00262 0.00000 -0.00612 -0.00610 -2.99951 D105 0.20586 0.00272 0.00000 0.00137 0.00141 0.20727 D106 1.29286 0.00459 0.00000 -0.01358 -0.01326 1.27960 D107 -2.93259 0.00202 0.00000 -0.00252 -0.00243 -2.93502 D108 -1.82080 0.00132 0.00000 0.03385 0.03411 -1.78669 D109 0.23692 -0.00125 0.00000 0.04491 0.04495 0.28187 D110 -2.74034 0.00579 0.00000 0.08193 0.08203 -2.65831 D111 0.59446 0.00727 0.00000 0.02678 0.02690 0.62136 D112 0.34463 0.00578 0.00000 0.07482 0.07494 0.41956 D113 -2.60376 0.00725 0.00000 0.01968 0.01981 -2.58395 D114 2.14844 -0.00126 0.00000 -0.06674 -0.06719 2.08125 D115 -1.19697 -0.00132 0.00000 -0.00884 -0.00911 -1.20608 D116 0.07125 -0.00152 0.00000 -0.08245 -0.08263 -0.01138 D117 3.00902 -0.00158 0.00000 -0.02455 -0.02455 2.98447 Item Value Threshold Converged? Maximum Force 0.051893 0.000450 NO RMS Force 0.005106 0.000300 NO Maximum Displacement 0.281537 0.001800 NO RMS Displacement 0.048349 0.001200 NO Predicted change in Energy=-2.787462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:47:35 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 -0.285529 1.830072 1.956512 2 1 0 -0.471436 0.731682 1.807152 3 1 0 -1.041434 2.222752 2.691088 4 6 0 -0.357963 2.494172 0.589887 5 1 0 -0.446272 3.603545 0.733602 6 1 0 -1.269370 2.141391 0.037627 7 6 0 0.918692 2.177490 -0.193445 8 1 0 1.283228 1.169354 0.139469 9 1 0 0.691200 2.100623 -1.289061 10 6 0 2.046299 3.177426 0.038323 11 1 0 2.095858 3.434613 1.127030 12 1 0 1.836226 4.132939 -0.510384 13 6 0 3.422103 2.649387 -0.332004 14 1 0 3.633979 2.912381 -1.401388 15 1 0 3.452216 1.530032 -0.260352 16 6 0 4.510987 3.241016 0.560612 17 1 0 5.468463 3.292670 -0.021042 18 1 0 4.240189 4.298467 0.819118 19 6 0 4.759632 2.427491 1.825565 20 1 0 3.821944 1.879439 2.117683 21 1 0 5.533422 1.647017 1.600668 22 6 0 5.224195 3.260926 3.012973 23 1 0 6.175832 3.791719 2.746961 24 1 0 4.454325 4.050580 3.221611 25 6 0 5.456062 2.428508 4.271013 26 1 0 5.824102 1.413951 3.963834 27 1 0 6.252652 2.892119 4.911795 28 6 0 4.190982 2.229415 5.096074 29 1 0 4.348767 1.381374 5.817657 30 1 0 3.967142 3.157417 5.689641 31 6 0 3.083098 1.931119 4.151601 32 6 0 3.129182 0.888294 3.233729 33 6 0 1.923976 2.928323 3.988103 34 6 0 2.034853 0.892094 2.328549 35 1 0 3.918033 0.161545 3.200876 36 6 0 1.684385 3.437900 2.663391 37 1 0 1.287363 3.169409 4.819199 38 6 0 1.127877 2.053651 2.376024 39 1 0 1.825615 0.067194 1.673731 40 1 0 1.016521 4.274084 2.542588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123980 0.000000 3 H 1.124807 1.824700 0.000000 4 C 1.521164 2.144990 2.226173 0.000000 5 H 2.160221 3.066062 2.468310 1.122123 0.000000 6 H 2.178757 2.398998 2.664475 1.122546 1.816526 7 C 2.488607 2.832880 3.487789 1.530929 2.180866 8 H 2.489818 2.459994 3.608942 2.156740 3.044577 9 H 3.400139 3.579421 4.342640 2.187709 2.764739 10 C 3.306393 3.930574 4.181227 2.559596 2.622575 11 H 2.988912 3.789380 3.709109 2.682198 2.577935 12 H 3.986303 4.718561 4.709476 2.951375 2.652839 13 C 4.433409 4.838721 5.407797 3.893953 4.124350 14 H 5.273465 5.648416 6.251675 4.480589 4.656645 15 H 4.356059 4.506327 5.420678 4.021186 4.526103 16 C 5.190941 5.716219 6.033670 4.925983 4.973507 17 H 6.257661 6.721856 7.132960 5.912534 5.970780 18 H 5.279087 5.991459 5.975651 4.944798 4.738475 19 C 5.082097 5.499108 5.868852 5.265086 5.447653 20 H 4.110930 4.454985 4.909084 4.492625 4.806858 21 H 5.832694 6.077729 6.689485 6.037198 6.351105 22 C 5.789689 6.347542 6.359207 6.133493 6.121038 23 H 6.798680 7.377889 7.386049 7.001934 6.923965 24 H 5.384919 6.105645 5.815994 5.701447 5.514153 25 C 6.219397 6.639658 6.689989 6.881706 6.980797 26 H 6.444384 6.689586 7.029198 7.125189 7.385547 27 H 7.253237 7.714899 7.653972 7.908064 7.927106 28 C 5.482286 5.899013 5.758661 6.408487 6.513333 29 H 6.048675 6.304015 6.287895 7.121882 7.333352 30 H 5.812341 6.376433 5.911917 6.719667 6.651284 31 C 4.021974 4.423778 4.385193 4.984349 5.190008 32 C 3.765432 3.876094 4.412400 4.661429 5.138783 33 C 3.196158 3.914049 3.312663 4.116261 4.082374 34 C 2.530293 2.564970 3.371295 3.363803 4.006470 35 H 4.690666 4.640577 5.394883 5.526531 6.081279 36 C 2.639195 3.564313 2.984534 3.059612 2.879448 37 H 3.530267 4.255387 3.293678 4.588041 4.459379 38 C 1.491205 2.151516 2.198584 2.364755 2.752756 39 H 2.764892 2.394950 3.728460 3.439906 4.307097 40 H 2.830550 3.911968 2.909501 2.978310 2.421119 6 7 8 9 10 6 H 0.000000 7 C 2.200526 0.000000 8 H 2.733310 1.122523 0.000000 9 H 2.367614 1.121622 1.805120 0.000000 10 C 3.473763 1.524823 2.150550 2.181226 0.000000 11 H 3.766163 2.170191 2.601354 3.096787 1.119770 12 H 3.729786 2.183139 3.083983 2.459213 1.121701 13 C 4.733350 2.551264 2.643401 2.945324 1.519475 14 H 5.167980 3.061368 3.307327 3.054753 2.159570 15 H 4.770317 2.615802 2.234828 3.001171 2.186256 16 C 5.907217 3.821554 3.858442 4.394606 2.520222 17 H 6.835735 4.687617 4.695788 5.084396 3.424618 18 H 5.968161 4.068927 4.358543 4.676566 2.584478 19 C 6.295033 4.346461 4.063400 5.134188 3.334489 20 H 5.506063 3.722770 3.295851 4.632104 3.026785 21 H 6.997533 4.979555 4.519670 5.657156 4.116200 22 C 7.229967 5.476523 5.306875 6.356244 4.353681 23 H 8.092905 6.236124 6.132976 7.016443 4.976658 24 H 6.822275 5.260397 5.277966 6.189476 4.085867 25 C 7.952070 6.370409 6.005636 7.329792 5.486623 26 H 8.140123 6.475261 5.941812 7.376389 5.726367 27 H 8.994550 7.417904 7.101986 8.367009 6.444031 28 C 7.443861 6.220095 5.843517 7.282514 5.574875 29 H 8.096285 6.966532 6.456338 8.024996 6.475173 30 H 7.771656 6.698060 6.477670 7.781446 5.968873 31 C 5.992744 4.860533 4.462850 5.945647 4.421232 32 C 5.579657 4.277127 3.613999 5.279122 4.077178 33 C 5.140329 4.365741 4.279780 5.482088 3.959518 34 C 4.210339 3.042781 2.331070 4.043891 3.235431 35 H 6.390233 4.957972 4.162942 5.859352 4.754016 36 C 4.159356 3.215032 3.417223 4.289127 2.662670 37 H 5.518798 5.123126 5.089216 6.229652 4.840747 38 C 3.350014 2.580943 2.410041 3.691307 2.751585 39 H 4.069159 2.960102 1.965426 3.768271 3.520910 40 H 4.006059 3.448355 3.935158 4.417160 2.921377 11 12 13 14 15 11 H 0.000000 12 H 1.798942 0.000000 13 C 2.122330 2.178934 0.000000 14 H 3.005235 2.348525 1.121446 0.000000 15 H 2.718816 3.073933 1.122050 1.801635 0.000000 16 C 2.488203 3.016108 1.527238 2.174072 2.173119 17 H 3.565484 3.760140 2.167510 2.327081 2.688756 18 H 2.332211 2.752093 2.171132 2.686890 3.074149 19 C 2.932224 4.112361 2.548200 3.451875 2.620271 20 H 2.525733 3.990999 2.598780 3.672351 2.431838 21 H 3.903418 4.930071 3.032760 3.771123 2.794369 22 C 3.656971 4.965157 3.848426 4.704982 4.104943 23 H 4.404304 5.436811 4.285787 4.943992 4.645132 24 H 3.213884 4.559497 3.956893 4.831210 4.413780 25 C 4.710397 6.234585 5.037215 5.977479 5.035467 26 H 5.101993 6.581388 5.074458 5.985611 4.845933 27 H 5.647803 7.102428 5.963921 6.834775 6.037287 28 C 4.647080 6.371863 5.498325 6.556958 5.452174 29 H 5.594048 7.343573 6.347038 7.414143 6.145575 30 H 4.939227 6.628179 6.067567 7.103080 6.189988 31 C 3.518973 5.304414 4.553411 5.665866 4.445498 32 C 3.462611 5.120335 3.987694 5.082918 3.567181 33 C 2.910604 4.657809 4.580995 5.654289 4.726532 34 C 2.812787 4.313012 3.477224 4.533343 3.019651 35 H 4.281837 5.820596 4.349315 5.369229 3.750978 36 C 1.590512 3.252534 3.551592 4.538669 3.913242 37 H 3.788946 5.443721 5.600217 6.653449 5.759860 38 C 2.098578 3.627195 3.598860 4.613763 3.553478 39 H 3.422195 4.615273 3.638607 4.563072 2.920000 40 H 1.968117 3.164249 4.085308 4.925471 4.617240 16 17 18 19 20 16 C 0.000000 17 H 1.121494 0.000000 18 H 1.121766 1.796150 0.000000 19 C 1.524386 2.158919 2.187078 0.000000 20 H 2.180170 3.046701 2.777210 1.124701 0.000000 21 H 2.160537 2.311349 3.051796 1.121814 1.802909 22 C 2.554043 3.043997 2.618732 1.523276 2.162488 23 H 2.802696 2.900218 2.778504 2.171569 3.097353 24 H 2.781999 3.481049 2.424721 2.162539 2.516429 25 C 3.914130 4.378203 4.109826 2.542682 2.758377 26 H 4.079750 4.419876 4.551752 2.594716 2.762895 27 H 4.699779 5.010816 4.772612 3.459741 3.839391 28 C 4.657913 5.380273 4.751394 3.325481 3.021503 29 H 5.578629 6.244772 5.788489 4.147285 3.770334 30 H 5.158459 5.906281 5.009845 4.011474 3.796471 31 C 4.080429 4.995471 4.248369 2.909914 2.164575 32 C 3.819717 4.674055 4.323651 2.647720 1.645553 33 C 4.305590 5.363710 4.157476 3.601160 2.863723 34 C 3.843732 4.803438 4.329581 3.167785 2.052562 35 H 4.099479 4.752739 4.784420 2.781057 2.033150 36 C 3.528473 4.641822 3.267117 3.343655 2.701066 37 H 5.341577 6.397243 5.098490 4.644238 3.922539 38 C 4.018830 5.110947 4.141213 3.692209 2.712026 39 H 4.303883 5.152309 4.946130 3.768622 2.732519 40 H 4.148102 5.230215 3.655541 4.234963 3.712851 21 22 23 24 25 21 H 0.000000 22 C 2.166777 0.000000 23 H 2.515239 1.121659 0.000000 24 H 3.093383 1.122401 1.804408 0.000000 25 C 2.783425 1.526220 2.167752 2.176198 0.000000 26 H 2.392356 2.162254 2.694119 3.062515 1.122113 27 H 3.609866 2.190723 2.345568 2.726304 1.122539 28 C 3.789352 2.543787 3.449457 2.626709 1.523414 29 H 4.388276 3.487885 4.310117 3.724951 2.171335 30 H 4.631872 2.958961 3.733633 2.669506 2.181902 31 C 3.548529 2.765711 3.872964 2.690216 2.427470 32 C 3.003817 3.172884 4.236614 3.428732 2.977009 33 C 4.513279 3.457304 4.512668 2.872219 3.578475 34 C 3.652356 4.031340 5.072534 4.077676 4.223553 35 H 2.716021 3.368609 4.299054 3.925893 2.941062 36 C 4.376268 3.561430 4.506137 2.891290 4.222424 37 H 5.541267 4.332376 5.345893 3.654915 4.269367 38 C 4.491698 4.317758 5.351666 3.970894 4.739692 39 H 4.031006 4.852199 5.826517 5.017312 5.049933 40 H 5.309527 4.353420 5.185840 3.511342 5.109122 26 27 28 29 30 26 H 0.000000 27 H 1.807558 0.000000 28 C 2.148029 2.173389 0.000000 29 H 2.369458 2.593784 1.124613 0.000000 30 H 3.076749 2.428782 1.124106 1.821086 0.000000 31 C 2.795679 3.398160 1.486073 2.163303 2.156597 32 C 2.841120 4.072749 2.528705 2.899517 3.447115 33 C 4.183885 4.426281 2.618279 3.408802 2.668754 34 C 4.159916 5.335081 3.754532 4.215147 4.490253 35 H 2.404938 3.979162 2.818220 2.919085 3.895076 36 C 4.787983 5.120768 3.696134 4.612768 3.801032 37 H 4.939158 4.973888 3.064515 3.683230 2.817629 38 C 4.998488 5.778969 4.100265 4.761400 4.501087 39 H 4.800649 6.169597 4.688560 5.026479 5.501196 40 H 5.771753 5.911010 4.558306 5.495244 4.456126 31 32 33 34 35 31 C 0.000000 32 C 1.389998 0.000000 33 C 1.537762 2.486628 0.000000 34 C 2.345615 1.420183 2.629190 0.000000 35 H 2.175405 1.073093 3.500150 2.200232 0.000000 36 C 2.538023 2.985501 1.439422 2.591539 4.001571 37 H 2.281166 3.333091 1.074299 3.456623 4.311223 38 C 2.643970 2.469602 1.999405 1.474475 3.470650 39 H 3.345941 2.192508 3.681311 1.073791 2.592159 40 H 3.514136 4.050257 2.173491 3.538456 5.075932 36 37 38 39 40 36 C 0.000000 37 H 2.208444 0.000000 38 C 1.519350 2.690624 0.000000 39 H 3.515826 4.450554 2.219474 0.000000 40 H 1.076958 2.544921 2.229454 4.371209 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): 0.8643005 0.4792068 0.3632247 Leave Link 202 at Mon Nov 16 11:47:35 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 Mon Nov 16 11:47:36 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= 573.123554746 ECS= 6.433856827 EG= 0.744200673 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 580.301612246 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 667.7414637542 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 Mon Nov 16 11:47:36 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 Mon Nov 16 11:47:36 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:47:36 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 Mon Nov 16 11:47:37 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= 0.220360207033082 DIIS: error= 5.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.220360207033082 IErMin= 1 ErrMin= 5.63D-03 ErrMax= 5.63D-03 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.28D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-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=1.08D-03 MaxDP=1.84D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211762450625884 Delta-E= -0.008597756407 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211762450625884 IErMin= 2 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 2.28D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: -0.550D+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=7.70D-04 MaxDP=1.40D-02 DE=-8.60D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.209645791121488 Delta-E= -0.002116659504 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.209645791121488 IErMin= 3 ErrMin= 5.74D-04 ErrMax= 5.74D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: 0.203D+00-0.712D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D+00-0.708D+00 0.151D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=3.97D-03 DE=-2.12D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.209518388094466 Delta-E= -0.000127403027 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.209518388094466 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 9.61D-07 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.618D-01 0.232D+00-0.624D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.617D-01 0.232D+00-0.624D+00 0.145D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=6.56D-04 DE=-1.27D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.209509540194858 Delta-E= -0.000008847900 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.209509540194858 IErMin= 5 ErrMin= 4.62D-05 ErrMax= 4.62D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 9.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.347D-01-0.417D-01-0.340D+00 0.136D+01 Coeff: -0.108D-01 0.347D-01-0.417D-01-0.340D+00 0.136D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=4.37D-04 DE=-8.85D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.209507696398077 Delta-E= -0.000001843797 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.209507696398077 IErMin= 6 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-02-0.284D-01 0.518D-01 0.132D+00-0.993D+00 0.183D+01 Coeff: 0.819D-02-0.284D-01 0.518D-01 0.132D+00-0.993D+00 0.183D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=3.50D-04 DE=-1.84D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.209507002828104 Delta-E= -0.000000693570 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.209507002828104 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.142D-01-0.339D-01 0.473D-01 0.958D-01-0.743D+00 Coeff-Com: 0.162D+01 Coeff: -0.387D-02 0.142D-01-0.339D-01 0.473D-01 0.958D-01-0.743D+00 Coeff: 0.162D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.05D-04 DE=-6.94D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.209506749406614 Delta-E= -0.000000253421 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.209506749406614 IErMin= 8 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-03 0.306D-02-0.789D-02 0.161D-01-0.891D-02 0.109D-01 Coeff-Com: -0.501D+00 0.149D+01 Coeff: -0.847D-03 0.306D-02-0.789D-02 0.161D-01-0.891D-02 0.109D-01 Coeff: -0.501D+00 0.149D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=1.31D-04 DE=-2.53D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.209506646234559 Delta-E= -0.000000103172 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.209506646234559 IErMin= 9 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.809D-03-0.213D-02 0.879D-02-0.337D-01 0.114D+00 Coeff-Com: -0.239D+00-0.336D+00 0.149D+01 Coeff: -0.224D-03 0.809D-03-0.213D-02 0.879D-02-0.337D-01 0.114D+00 Coeff: -0.239D+00-0.336D+00 0.149D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=1.12D-04 DE=-1.03D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.209506593848573 Delta-E= -0.000000052386 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.209506593848573 IErMin=10 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.760D-03-0.233D-02 0.111D-01-0.311D-01 0.555D-01 Coeff-Com: 0.132D-01-0.315D+00-0.197D+00 0.147D+01 Coeff: -0.199D-03 0.760D-03-0.233D-02 0.111D-01-0.311D-01 0.555D-01 Coeff: 0.132D-01-0.315D+00-0.197D+00 0.147D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=9.64D-05 DE=-5.24D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.209506568281313 Delta-E= -0.000000025567 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.209506568281313 IErMin=11 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.618D-03-0.206D-02 0.104D-01-0.321D-01 0.516D-01 Coeff-Com: -0.128D-01-0.276D-01-0.257D+00-0.404D-01 0.131D+01 Coeff: -0.157D-03 0.618D-03-0.206D-02 0.104D-01-0.321D-01 0.516D-01 Coeff: -0.128D-01-0.276D-01-0.257D+00-0.404D-01 0.131D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=6.48D-05 DE=-2.56D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.209506559732404 Delta-E= -0.000000008549 Rises=F Damp=F DIIS: error= 7.87D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.209506559732404 IErMin=12 ErrMin= 7.87D-07 ErrMax= 7.87D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.676D-03-0.169D-02 0.551D-02-0.141D-01 0.194D-01 Coeff-Com: -0.257D-02-0.105D-02 0.123D-01-0.218D+00-0.403D-01 0.124D+01 Coeff: -0.186D-03 0.676D-03-0.169D-02 0.551D-02-0.141D-01 0.194D-01 Coeff: -0.257D-02-0.105D-02 0.123D-01-0.218D+00-0.403D-01 0.124D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=3.21D-05 DE=-8.55D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.209506557994246 Delta-E= -0.000000001738 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.209506557994246 IErMin=13 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-04 0.274D-03-0.749D-03 0.223D-02-0.427D-02 0.151D-02 Coeff-Com: 0.329D-02 0.418D-02-0.457D-02 0.487D-01-0.158D+00-0.131D+00 Coeff-Com: 0.124D+01 Coeff: -0.718D-04 0.274D-03-0.749D-03 0.223D-02-0.427D-02 0.151D-02 Coeff: 0.329D-02 0.418D-02-0.457D-02 0.487D-01-0.158D+00-0.131D+00 Coeff: 0.124D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=9.05D-06 DE=-1.74D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.209506557779832 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.209506557779832 IErMin=14 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-05 0.123D-04-0.413D-04 0.238D-03-0.689D-03 0.108D-02 Coeff-Com: -0.178D-02 0.198D-02 0.574D-02-0.842D-02 0.339D-01-0.347D-01 Coeff-Com: -0.346D+00 0.135D+01 Coeff: -0.369D-05 0.123D-04-0.413D-04 0.238D-03-0.689D-03 0.108D-02 Coeff: -0.178D-02 0.198D-02 0.574D-02-0.842D-02 0.339D-01-0.347D-01 Coeff: -0.346D+00 0.135D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.58D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.209506557747432 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 9.48D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.209506557747432 IErMin=15 ErrMin= 9.48D-08 ErrMax= 9.48D-08 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04 0.475D-04-0.121D-03 0.353D-03-0.687D-03 0.333D-03 Coeff-Com: 0.545D-03-0.761D-03-0.153D-02 0.510D-02-0.135D-01 0.989D-02 Coeff-Com: 0.993D-01-0.662D+00 0.156D+01 Coeff: -0.130D-04 0.475D-04-0.121D-03 0.353D-03-0.687D-03 0.333D-03 Coeff: 0.545D-03-0.761D-03-0.153D-02 0.510D-02-0.135D-01 0.989D-02 Coeff: 0.993D-01-0.662D+00 0.156D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=9.84D-07 DE=-3.24D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.209506557740497 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.209506557740497 IErMin=16 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 9.35D-14 BMatP= 6.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-06 0.143D-05-0.396D-05 0.243D-04-0.990D-04 0.352D-03 Coeff-Com: -0.487D-03 0.329D-04 0.777D-03-0.162D-02 0.315D-02-0.340D-02 Coeff-Com: -0.290D-01 0.195D+00-0.761D+00 0.160D+01 Coeff: -0.513D-06 0.143D-05-0.396D-05 0.243D-04-0.990D-04 0.352D-03 Coeff: -0.487D-03 0.329D-04 0.777D-03-0.162D-02 0.315D-02-0.340D-02 Coeff: -0.290D-01 0.195D+00-0.761D+00 0.160D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=4.06D-07 DE=-6.93D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.209506557739701 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.209506557739701 IErMin=17 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 9.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.52D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.53D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.115D-05 0.204D-04-0.807D-04 0.854D-04 0.177D-04-0.958D-04 Coeff-Com: -0.323D-03 0.383D-03-0.132D-03 0.938D-03 0.333D-02-0.253D-01 Coeff-Com: 0.125D+00-0.524D+00 0.142D+01 Coeff: -0.115D-05 0.204D-04-0.807D-04 0.854D-04 0.177D-04-0.958D-04 Coeff: -0.323D-03 0.383D-03-0.132D-03 0.938D-03 0.333D-02-0.253D-01 Coeff: 0.125D+00-0.524D+00 0.142D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.40D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.85D-09 MaxDP=1.40D-07 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.209506557740 A.U. after 18 cycles Convg = 0.8849D-08 -V/T = 1.0015 KE=-1.438745881241D+02 PE=-1.132450811174D+03 EE= 6.087934421014D+02 Leave Link 502 at Mon Nov 16 11:47:37 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 Mon Nov 16 11:47:37 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 11:47:38 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 200.7968253717 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 Mon Nov 16 11:47:38 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 2.063D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:47:38 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:47:38 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= -230.884278237052 Leave Link 401 at Mon Nov 16 11:47:39 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 Mon Nov 16 11:47:41 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 -0.001088 CU -0.001027 UV -0.001220 TOTAL -230.537405 ITN= 1 MaxIt= 64 E= -230.5340706736 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5382244469 DE=-4.15D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5389374117 DE=-7.13D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5390651779 DE=-1.28D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5391012948 DE=-3.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5391091158 DE=-7.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5391104280 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5391098581 DE= 5.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5391090599 DE= 7.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5391083861 DE= 6.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5391078994 DE= 4.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5391075671 DE= 3.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5391073465 DE= 2.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5391072018 DE= 1.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5391071071 DE= 9.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5391070449 DE= 6.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5391070038 DE= 4.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5391069763 DE= 2.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5391069578 DE= 1.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5391069451 DE= 1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5391069364 DE= 8.76D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5765688948 ( 1) 0.6741233 ( 9)-0.5302294 ( 22)-0.2243019 ( 14)-0.1656008 ( 20)-0.1382332 ( 4)-0.1373493 ( 2)-0.1184578 ( 11)-0.1127757 ( 6) 0.1057305 ( 64) 0.1038673 ( 47) 0.0972251 ( 5)-0.0908253 ( 13) 0.0780374 ( 23) 0.0725271 ( 31)-0.0638309 ( 101)-0.0622038 ( 7) 0.0582657 ( 38)-0.0552169 ( 152) 0.0546868 ( 21) 0.0546589 ( 78)-0.0538651 ( 28)-0.0451949 ( 69)-0.0437432 ( 131)-0.0434486 ( 67) 0.0428544 ( 73) 0.0423704 ( 37)-0.0407744 ( 68) 0.0398184 ( 58)-0.0393167 ( 53)-0.0391034 ( 36)-0.0376747 ( 48) 0.0371649 ( 52)-0.0341937 ( 45)-0.0340305 ( 19) 0.0327941 ( 125) 0.0323407 ( 108) 0.0319112 ( 3)-0.0312514 ( 106) 0.0299529 ( 26) 0.0285868 ( 109)-0.0274084 ( 29)-0.0262216 ( 17) 0.0252450 ( 41) 0.0249434 ( 96)-0.0248377 ( 80) 0.0247681 ( 66)-0.0243404 ( 30) 0.0238670 ( 168) 0.0235008 ( 49)-0.0234117 ( ( 2) EIGENVALUE -230.5391069302 ( 9) 0.6553377 ( 1) 0.4808305 ( 20) 0.2161693 ( 13) 0.2111412 ( 5)-0.2085750 ( 14)-0.1817509 ( 4)-0.1505065 ( 11)-0.1284383 ( 64)-0.1172882 ( 23)-0.1022396 ( 22) 0.0928251 ( 7)-0.0820708 ( 17) 0.0801110 ( 47) 0.0794583 ( 52)-0.0714987 ( 152)-0.0689557 ( 78) 0.0689185 ( 38) 0.0668399 ( 30) 0.0608690 ( 68)-0.0519462 ( 41) 0.0517897 ( 37)-0.0516573 ( 131) 0.0513310 ( 32)-0.0505821 ( 53) 0.0498807 ( 6)-0.0474155 ( 101)-0.0436138 ( 106)-0.0426099 ( 21)-0.0400859 ( 88)-0.0380752 ( 69)-0.0379322 ( 67) 0.0376235 ( 31) 0.0374123 ( 58)-0.0362786 ( 57) 0.0352481 ( 28)-0.0351552 ( 65) 0.0344722 ( 59) 0.0339932 ( 125) 0.0305911 ( 109) 0.0287658 ( 96) 0.0285705 ( 160)-0.0285442 ( 123)-0.0282071 ( 166)-0.0256695 ( 73) 0.0254485 ( 92) 0.0249580 ( 80) 0.0243664 ( 128)-0.0239548 ( 26)-0.0238807 ( 105) 0.0226469 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191242D+01 2 0.889147D-02 0.124866D+01 3 -0.406957D-02 -0.198136D+00 0.173565D+01 4 -0.609265D-01 -0.977492D-01 0.331744D+00 0.247763D+00 5 -0.263177D-01 -0.884396D+00 -0.853365D-01 -0.200525D+00 0.762694D+00 6 0.186144D-02 0.842195D-01 0.543037D-02 0.524729D-02 -0.163696D-01 6 6 0.928202D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192361D+01 2 -0.889110D-02 0.147688D+01 3 0.406966D-02 0.198136D+00 0.178797D+01 4 0.609266D-01 0.977495D-01 -0.331745D+00 0.174518D+00 5 0.263177D-01 0.884396D+00 0.853367D-01 0.200525D+00 0.552863D+00 6 -0.186144D-02 -0.842194D-01 -0.543066D-02 -0.524744D-02 0.163694D-01 6 6 0.841538D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191801D+01 2 0.184985D-06 0.136277D+01 3 0.445002D-07 -0.172361D-06 0.176181D+01 4 0.428896D-07 0.114455D-06 -0.123306D-06 0.211141D+00 5 0.187061D-07 -0.195408D-06 0.103835D-06 0.158280D-06 0.657779D+00 6 -0.598488D-09 0.580459D-07 -0.148708D-06 -0.758470D-07 -0.722160D-07 6 6 0.884870D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:53:04 2009, MaxMem= 104857600 cpu: 323.0 (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 Mon Nov 16 11:53:04 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 Mon Nov 16 11:53:05 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= -0.0374620 Derivative Coupling -0.0027373466 -0.0019802787 0.0138546303 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0036404669 0.0017640516 -0.0042082221 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0093713843 0.0038016213 0.0030512807 -0.0073376375 -0.0119320225 -0.0018953964 -0.0397360195 -0.0286661067 -0.0130611680 0.0226550224 -0.0155879725 0.0023759346 -0.0001968169 0.0000028417 -0.0002314208 0.0266586088 0.0300840572 -0.0362135193 -0.0073089242 -0.0108682836 -0.0036654892 -0.0099859233 0.0316806200 0.0451177905 0.0041185919 0.0022728635 -0.0043812581 0.0008585934 -0.0005713913 -0.0007431622 Unscaled Gradient Difference 0.0026020567 0.0077520579 0.0058383245 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0053012917 0.0103947870 -0.0100607925 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0284050001 -0.0658143077 -0.0375771959 0.0346550889 0.0349726127 0.0658640098 -0.0876060664 0.0302159350 -0.0797637410 -0.0824302245 0.0459436194 -0.0359624994 0.0017781014 0.0018236921 0.0002941947 0.0552700550 0.0572888161 0.0748400548 0.0006059283 -0.0004717094 0.0070740432 0.0481645308 -0.1157787632 -0.0068768170 -0.0060352886 -0.0071722290 0.0095784038 -0.0007104732 0.0008454892 0.0067520151 Gradient of iOther State -0.0035597186 -0.0120518368 0.0030606485 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0041484860 -0.0012397464 -0.0022609671 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0137959179 0.0109373580 0.0231682018 -0.0015068970 -0.0345395006 -0.0190132828 -0.0150742626 -0.0040673591 0.0173183941 0.0467005727 -0.0344052047 0.0063530640 -0.0012796539 -0.0005081538 -0.0002596146 0.0246947327 0.0295330370 -0.0494007701 -0.0106927691 -0.0128101668 -0.0094248385 -0.0638779409 0.0564137209 0.0394329440 0.0071068140 0.0046280259 -0.0072835229 -0.0004552811 -0.0018901736 -0.0016902564 Gradient of iVec State. -0.0009576620 -0.0042997789 0.0088989729 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0094497777 0.0091550405 -0.0123217596 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0422009179 -0.0548769498 -0.0144089941 0.0331481919 0.0004331121 0.0468507270 -0.1026803290 0.0261485760 -0.0624453469 -0.0357296518 0.0115384147 -0.0296094354 0.0004984475 0.0013155383 0.0000345801 0.0799647876 0.0868218531 0.0254392847 -0.0100868408 -0.0132818762 -0.0023507953 -0.0157134101 -0.0593650424 0.0325561270 0.0010715254 -0.0025442032 0.0022948809 -0.0011657543 -0.0010446844 0.0050617587 The angle between DerCp and UGrDif has cos=-0.148 and it is: 1.719 rad or : 98.51 degrees. The length**2 of DerCp is:0.0102 and GrDif is:0.0668 But the length of DerCp is:0.1009 and GrDif is:0.2584 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1009) and UGrDif(L=0.2584) is 98.51 degs Angle of Force (L=0.2142) and UGrDif(L=0.2584) is 32.97 degs Angle of Force (L=0.2142) and DerCp (L=0.1009) is 71.35 degs Projected Gradient of iVec State. -0.0002744617 -0.0082128959 -0.0088316872 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019621461 -0.0003495210 -0.0007134010 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0118444671 -0.0091210281 0.0108672742 0.0141953051 -0.0143322071 -0.0007788708 0.0013803031 0.0310756509 0.0100295509 0.0043403469 -0.0079427909 -0.0048950067 -0.0006470783 -0.0000565608 0.0000366157 0.0127824875 0.0148238234 0.0041300806 -0.0035007848 -0.0024577522 -0.0041313665 -0.0422589568 -0.0029493019 -0.0057443498 0.0016356283 0.0006516751 -0.0006766137 -0.0014594025 -0.0011290914 0.0007077744 Projected Ivec Gradient: RMS= 0.00602 MAX= 0.04226 Leave Link 1003 at Mon Nov 16 11:54:27 2009, MaxMem= 104857600 cpu: 82.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.102680329 RMS 0.019550706 Leave Link 716 at Mon Nov 16 11:54:27 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 Mon Nov 16 11:54:28 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= 85.552729873 ECS= 2.110818136 EG= 0.230983059 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.894531067 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 119.1789529019 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 Mon Nov 16 11:54:32 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 11:54:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:54:32 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 Mon Nov 16 11:54:32 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= 0.234550581273197 DIIS: error= 5.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.234550581273197 IErMin= 1 ErrMin= 5.66D-03 ErrMax= 5.66D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.66D-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=2.54D-03 MaxDP=1.80D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.229272063052747 Delta-E= -0.005278518220 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.229272063052747 IErMin= 2 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: -0.678D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.660D+00 0.166D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=1.51D-02 DE=-5.28D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.227699805733792 Delta-E= -0.001572257319 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.227699805733792 IErMin= 3 ErrMin= 4.46D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 9.09D-06 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: 0.255D+00-0.762D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D+00-0.759D+00 0.151D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=3.40D-03 DE=-1.57D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.227628507992918 Delta-E= -0.000071297741 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.227628507992918 IErMin= 4 ErrMin= 7.86D-05 ErrMax= 7.86D-05 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-01 0.299D+00-0.708D+00 0.151D+01 Coeff: -0.965D-01 0.299D+00-0.708D+00 0.151D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=4.89D-04 DE=-7.13D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.227624190324207 Delta-E= -0.000004317669 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.227624190324207 IErMin= 5 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-02-0.149D-01 0.755D-01-0.529D+00 0.146D+01 Coeff: 0.363D-02-0.149D-01 0.755D-01-0.529D+00 0.146D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=3.32D-04 DE=-4.32D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.227623245150667 Delta-E= -0.000000945174 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.227623245150667 IErMin= 6 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 6.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-03 0.401D-02-0.455D-01 0.474D+00-0.172D+01 0.229D+01 Coeff: -0.465D-03 0.401D-02-0.455D-01 0.474D+00-0.172D+01 0.229D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=3.00D-04 DE=-9.45D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.227622825511915 Delta-E= -0.000000419639 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.227622825511915 IErMin= 7 ErrMin= 6.90D-06 ErrMax= 6.90D-06 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.170D-01-0.112D-01-0.251D+00 0.118D+01-0.201D+01 Coeff-Com: 0.208D+01 Coeff: -0.622D-02 0.170D-01-0.112D-01-0.251D+00 0.118D+01-0.201D+01 Coeff: 0.208D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=1.75D-04 DE=-4.20D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.227622702208691 Delta-E= -0.000000123303 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.227622702208691 IErMin= 8 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 4.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.795D-02 0.108D-02 0.175D+00-0.794D+00 0.141D+01 Coeff-Com: -0.202D+01 0.223D+01 Coeff: 0.299D-02-0.795D-02 0.108D-02 0.175D+00-0.794D+00 0.141D+01 Coeff: -0.202D+01 0.223D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=1.42D-04 DE=-1.23D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.227622659815353 Delta-E= -0.000000042393 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.227622659815353 IErMin= 9 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.465D-02-0.397D-02-0.625D-01 0.311D+00-0.547D+00 Coeff-Com: 0.803D+00-0.135D+01 0.185D+01 Coeff: -0.166D-02 0.465D-02-0.397D-02-0.625D-01 0.311D+00-0.547D+00 Coeff: 0.803D+00-0.135D+01 0.185D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=7.54D-05 DE=-4.24D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.227622651575970 Delta-E= -0.000000008239 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.227622651575970 IErMin=10 ErrMin= 6.78D-07 ErrMax= 6.78D-07 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.530D-03-0.127D-02 0.316D-01-0.138D+00 0.227D+00 Coeff-Com: -0.280D+00 0.439D+00-0.906D+00 0.163D+01 Coeff: 0.222D-03-0.530D-03-0.127D-02 0.316D-01-0.138D+00 0.227D+00 Coeff: -0.280D+00 0.439D+00-0.906D+00 0.163D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=2.43D-05 DE=-8.24D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.227622650746781 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.227622650746781 IErMin=11 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.660D-03-0.555D-03-0.993D-02 0.515D-01-0.913D-01 Coeff-Com: 0.121D+00-0.171D+00 0.338D+00-0.856D+00 0.162D+01 Coeff: -0.236D-03 0.660D-03-0.555D-03-0.993D-02 0.515D-01-0.913D-01 Coeff: 0.121D+00-0.171D+00 0.338D+00-0.856D+00 0.162D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=5.13D-06 DE=-8.29D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.227622650678299 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.227622650678299 IErMin=12 ErrMin= 9.33D-08 ErrMax= 9.33D-08 EMaxC= 1.00D-01 BMatC= 5.43D-13 BMatP= 5.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-04-0.111D-03-0.136D-03 0.476D-02-0.216D-01 0.366D-01 Coeff-Com: -0.471D-01 0.657D-01-0.127D+00 0.329D+00-0.860D+00 0.162D+01 Coeff: 0.442D-04-0.111D-03-0.136D-03 0.476D-02-0.216D-01 0.366D-01 Coeff: -0.471D-01 0.657D-01-0.127D+00 0.329D+00-0.860D+00 0.162D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=1.36D-06 DE=-6.85D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.227622650671606 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.227622650671606 IErMin=13 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 5.25D-14 BMatP= 5.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.739D-04-0.170D-04-0.170D-02 0.832D-02-0.145D-01 Coeff-Com: 0.188D-01-0.269D-01 0.560D-01-0.150D+00 0.427D+00-0.106D+01 Coeff-Com: 0.175D+01 Coeff: -0.274D-04 0.739D-04-0.170D-04-0.170D-02 0.832D-02-0.145D-01 Coeff: 0.188D-01-0.269D-01 0.560D-01-0.150D+00 0.427D+00-0.106D+01 Coeff: 0.175D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=4.92D-07 DE=-6.69D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.227622650670895 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.03D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.227622650670895 IErMin=14 ErrMin= 6.03D-09 ErrMax= 6.03D-09 EMaxC= 1.00D-01 BMatC= 3.32D-15 BMatP= 5.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-05-0.186D-04-0.111D-04 0.643D-03-0.301D-02 0.516D-02 Coeff-Com: -0.648D-02 0.917D-02-0.199D-01 0.558D-01-0.166D+00 0.447D+00 Coeff-Com: -0.923D+00 0.160D+01 Coeff: 0.717D-05-0.186D-04-0.111D-04 0.643D-03-0.301D-02 0.516D-02 Coeff: -0.648D-02 0.917D-02-0.199D-01 0.558D-01-0.166D+00 0.447D+00 Coeff: -0.923D+00 0.160D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.04D-07 DE=-7.11D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.227622650670980 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.54D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.227622650670895 IErMin=15 ErrMin= 1.54D-09 ErrMax= 1.54D-09 EMaxC= 1.00D-01 BMatC= 1.93D-16 BMatP= 3.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-05 0.521D-05 0.148D-05-0.157D-03 0.751D-03-0.130D-02 Coeff-Com: 0.160D-02-0.228D-02 0.505D-02-0.147D-01 0.464D-01-0.130D+00 Coeff-Com: 0.296D+00-0.709D+00 0.151D+01 Coeff: -0.198D-05 0.521D-05 0.148D-05-0.157D-03 0.751D-03-0.130D-02 Coeff: 0.160D-02-0.228D-02 0.505D-02-0.147D-01 0.464D-01-0.130D+00 Coeff: 0.296D+00-0.709D+00 0.151D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=1.93D-08 DE= 8.53D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.78D-09 MaxDP=1.93D-08 DE= 8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.227622650671 A.U. after 16 cycles Convg = 0.2783D-08 -V/T = 1.0046 KE=-4.936833317435D+01 PE=-1.682509040176D+02 EE= 9.866790694070D+01 Leave Link 502 at Mon Nov 16 11:54:32 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 Mon Nov 16 11:54:32 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.227622650671 ONIOM: gridpoint 2 method: high system: model energy: -230.539106930226 ONIOM: gridpoint 3 method: low system: real energy: 0.209506557740 ONIOM: extrapolated energy = -230.557223023157 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=0.1021) and UGrDif(L=0.2571) is 98.15 degs Angle of Force (L=0.2146) and UGrDif(L=0.2571) is 32.91 degs Angle of Force (L=0.2146) and DerCp (L=0.1021) is 71.05 degs Conical Intersection: SCoef= 0.29136879 EDif= -0.03746196 (' Scaled Projected Gradient of iVec State. ') 0.0003211180 -0.0043451415 -0.0050601472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0025562164 0.0019293564 -0.0026495170 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0211101999 -0.0273008144 -0.0009332692 0.0240940843 -0.0043948670 0.0181731069 -0.0243144641 0.0394499956 -0.0130988414 -0.0191448786 0.0051129243 -0.0152275588 -0.0001371175 0.0004688329 0.0001187009 0.0290114408 0.0316737804 0.0252726218 -0.0034104029 -0.0027188017 -0.0021357208 -0.0283764520 -0.0375948646 -0.0091359150 -0.0000555597 -0.0013882934 0.0020322340 -0.0016541846 -0.0008921070 0.0026443059 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 11:54:32 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 -0.000321118 0.004345142 0.005060147 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 -0.002556216 -0.001929356 0.002649517 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.021110200 0.027300814 0.000933269 32 6 -0.024094084 0.004394867 -0.018173107 33 6 0.024314464 -0.039449996 0.013098841 34 6 0.019144879 -0.005112924 0.015227559 35 1 0.000137117 -0.000468833 -0.000118701 36 6 -0.029011441 -0.031673780 -0.025272622 37 1 0.003410403 0.002718802 0.002135721 38 6 0.028376452 0.037594865 0.009135915 39 1 0.000055560 0.001388293 -0.002032234 40 1 0.001654185 0.000892107 -0.002644306 ------------------------------------------------------------------- Cartesian Forces: Max 0.039449996 RMS 0.009107467 Leave Link 716 at Mon Nov 16 11:54:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046407416 RMS 0.004569705 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 --- 0.00442 0.00533 0.00559 0.00607 0.00730 Eigenvalues --- 0.00856 0.01093 0.01275 0.01391 0.01741 Eigenvalues --- 0.01993 0.02089 0.02111 0.02275 0.02419 Eigenvalues --- 0.02889 0.03382 0.03514 0.03602 0.03649 Eigenvalues --- 0.03823 0.04031 0.04224 0.04573 0.04759 Eigenvalues --- 0.04844 0.04926 0.04953 0.04969 0.04976 Eigenvalues --- 0.05106 0.05467 0.05718 0.06079 0.06722 Eigenvalues --- 0.06943 0.07099 0.07540 0.07814 0.07950 Eigenvalues --- 0.08246 0.08354 0.08447 0.08456 0.08520 Eigenvalues --- 0.08586 0.08605 0.08615 0.08781 0.09327 Eigenvalues --- 0.10932 0.11971 0.12174 0.12302 0.12308 Eigenvalues --- 0.12380 0.12403 0.13203 0.13603 0.14800 Eigenvalues --- 0.15952 0.16010 0.16426 0.16479 0.17944 Eigenvalues --- 0.19852 0.20615 0.21676 0.21923 0.21936 Eigenvalues --- 0.23290 0.23819 0.25215 0.27310 0.29574 Eigenvalues --- 0.29900 0.30164 0.30376 0.30510 0.30592 Eigenvalues --- 0.30634 0.30753 0.30806 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33590 0.34788 0.35272 Eigenvalues --- 0.36482 0.36490 0.36523 0.36591 0.40524 Eigenvalues --- 0.42812 0.45835 0.76865 2.226551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 82.10 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04910478 RMS(Int)= 0.00075693 Iteration 2 RMS(Cart)= 0.00171135 RMS(Int)= 0.00022586 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00022586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022586 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 2.12401 R2 2.12558 0.00002 0.00000 0.00004 0.00004 2.12562 R3 2.87458 0.00077 0.00000 -0.00077 -0.00093 2.87366 R4 2.81797 -0.00129 0.00000 -0.00009 0.00012 2.81809 R5 2.12050 0.00000 0.00000 -0.00003 -0.00003 2.12047 R6 2.12130 0.00000 0.00000 0.00001 0.00001 2.12132 R7 2.89304 0.00025 0.00000 0.00432 0.00412 2.89715 R8 2.12126 0.00001 0.00000 0.00006 0.00006 2.12132 R9 2.11956 -0.00001 0.00000 -0.00001 -0.00001 2.11955 R10 2.88150 -0.00027 0.00000 0.00328 0.00301 2.88451 R11 2.11606 -0.00145 0.00000 0.00018 0.00066 2.11672 R12 2.11971 -0.00001 0.00000 -0.00004 -0.00004 2.11966 R13 2.87139 -0.00071 0.00000 0.00005 0.00014 2.87153 R14 3.00563 -0.00155 0.00000 -0.00715 -0.00664 2.99899 R15 2.11923 0.00000 0.00000 -0.00001 -0.00001 2.11921 R16 2.12037 0.00003 0.00000 0.00008 0.00008 2.12044 R17 2.88606 0.00002 0.00000 0.00122 0.00086 2.88692 R18 2.11932 0.00000 0.00000 0.00001 0.00001 2.11933 R19 2.11983 -0.00002 0.00000 -0.00005 -0.00005 2.11978 R20 2.88067 0.00032 0.00000 0.00120 0.00097 2.88164 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11992 0.00001 0.00000 0.00001 0.00001 2.11993 R23 2.87857 0.00051 0.00000 0.00136 0.00093 2.87951 R24 2.11963 0.00001 0.00000 0.00003 0.00003 2.11966 R25 2.12103 -0.00001 0.00000 0.00000 0.00000 2.12103 R26 2.88414 0.00038 0.00000 0.00123 0.00101 2.88514 R27 2.12049 0.00000 0.00000 -0.00004 -0.00004 2.12045 R28 2.12129 0.00001 0.00000 0.00002 0.00002 2.12131 R29 2.87883 0.00088 0.00000 0.00033 0.00023 2.87906 R30 2.12521 -0.00002 0.00000 -0.00006 -0.00006 2.12515 R31 2.12425 0.00002 0.00000 0.00006 0.00006 2.12431 R32 2.80827 -0.00067 0.00000 0.00070 0.00105 2.80932 R33 2.62672 0.00122 0.00000 0.00367 0.00381 2.63052 R34 2.90595 -0.03586 0.00000 -0.01094 -0.01109 2.89486 R35 2.68376 -0.02684 0.00000 -0.01265 -0.01240 2.67135 R36 2.02785 0.00042 0.00000 0.00029 0.00029 2.02815 R37 2.72011 0.01523 0.00000 0.00793 0.00809 2.72820 R38 2.03013 0.00024 0.00000 0.00041 0.00041 2.03054 R39 2.78635 -0.00078 0.00000 0.00630 0.00636 2.79272 R40 2.02917 0.00015 0.00000 -0.00008 -0.00008 2.02909 R41 2.87116 -0.04641 0.00000 -0.01406 -0.01402 2.85714 R42 2.03516 -0.00003 0.00000 -0.00057 -0.00057 2.03458 A1 1.89314 0.00017 0.00000 0.00379 0.00374 1.89688 A2 1.87483 -0.00071 0.00000 -0.00415 -0.00413 1.87070 A3 1.91843 -0.00055 0.00000 -0.00012 -0.00003 1.91840 A4 1.98483 0.00010 0.00000 0.01536 0.01533 2.00016 A5 1.98330 -0.00015 0.00000 0.01028 0.01016 1.99346 A6 1.80536 0.00109 0.00000 -0.02693 -0.02706 1.77830 A7 1.89684 0.00051 0.00000 -0.00177 -0.00211 1.89473 A8 1.92138 -0.00018 0.00000 0.00689 0.00717 1.92856 A9 1.90675 -0.00058 0.00000 -0.01270 -0.01265 1.89411 A10 1.88579 -0.00009 0.00000 0.00266 0.00267 1.88846 A11 1.91311 -0.00010 0.00000 0.00080 0.00099 1.91410 A12 1.93941 0.00045 0.00000 0.00421 0.00394 1.94336 A13 1.88056 -0.00006 0.00000 -0.00293 -0.00288 1.87768 A14 1.92287 0.00104 0.00000 -0.00157 -0.00190 1.92097 A15 1.98587 -0.00172 0.00000 0.00833 0.00877 1.99463 A16 1.86922 -0.00026 0.00000 -0.00068 -0.00061 1.86861 A17 1.87939 0.00081 0.00000 -0.00605 -0.00643 1.87296 A18 1.92133 0.00024 0.00000 0.00215 0.00226 1.92359 A19 1.90829 -0.00041 0.00000 0.00458 0.00453 1.91282 A20 1.92385 -0.00061 0.00000 0.00191 0.00238 1.92623 A21 1.98739 0.00231 0.00000 0.00191 0.00093 1.98831 A22 1.86319 0.00029 0.00000 0.00276 0.00261 1.86580 A23 1.85116 -0.00150 0.00000 -0.01276 -0.01220 1.83896 A24 1.92450 -0.00022 0.00000 0.00124 0.00138 1.92589 A25 1.89861 0.00106 0.00000 -0.00010 -0.00022 1.89839 A26 1.93416 0.00100 0.00000 0.00132 0.00122 1.93538 A27 1.94819 -0.00350 0.00000 -0.00252 -0.00214 1.94604 A28 1.86479 -0.00055 0.00000 0.00008 0.00014 1.86493 A29 1.90899 0.00133 0.00000 0.00007 0.00010 1.90909 A30 1.90710 0.00082 0.00000 0.00124 0.00099 1.90808 A31 1.90014 0.00065 0.00000 0.00057 0.00084 1.90098 A32 1.90471 -0.00002 0.00000 -0.00104 -0.00078 1.90394 A33 1.97638 -0.00108 0.00000 0.00201 0.00112 1.97749 A34 1.85688 -0.00016 0.00000 -0.00156 -0.00169 1.85519 A35 1.89199 0.00035 0.00000 0.00009 0.00034 1.89233 A36 1.92968 0.00032 0.00000 -0.00027 0.00002 1.92969 A37 1.91728 -0.00020 0.00000 -0.00041 -0.00052 1.91676 A38 1.89383 -0.00053 0.00000 -0.00080 -0.00072 1.89311 A39 1.98734 0.00123 0.00000 0.00253 0.00257 1.98991 A40 1.86307 0.00018 0.00000 -0.00015 -0.00015 1.86292 A41 1.89485 -0.00074 0.00000 -0.00131 -0.00133 1.89352 A42 1.90346 0.00001 0.00000 0.00000 0.00000 1.90346 A43 1.91006 0.00039 0.00000 0.00191 0.00199 1.91206 A44 1.89720 0.00019 0.00000 -0.00224 -0.00223 1.89497 A45 1.97193 -0.00101 0.00000 0.00037 0.00021 1.97214 A46 1.86826 -0.00015 0.00000 -0.00024 -0.00026 1.86800 A47 1.90148 0.00016 0.00000 0.00068 0.00081 1.90230 A48 1.91209 0.00048 0.00000 -0.00051 -0.00056 1.91153 A49 1.89369 -0.00091 0.00000 -0.00389 -0.00361 1.89008 A50 1.93166 -0.00032 0.00000 0.00507 0.00513 1.93679 A51 1.97310 0.00204 0.00000 -0.00343 -0.00408 1.96903 A52 1.87227 0.00031 0.00000 0.00069 0.00060 1.87288 A53 1.87808 -0.00068 0.00000 -0.00391 -0.00380 1.87428 A54 1.91146 -0.00054 0.00000 0.00529 0.00553 1.91700 A55 1.90661 -0.00078 0.00000 0.00101 0.00114 1.90775 A56 1.92138 0.00086 0.00000 0.00322 0.00287 1.92425 A57 1.87666 -0.00022 0.00000 -0.01160 -0.01125 1.86541 A58 1.88773 -0.00002 0.00000 0.00315 0.00319 1.89092 A59 1.94016 0.00048 0.00000 0.00404 0.00377 1.94393 A60 1.93141 -0.00032 0.00000 0.00023 0.00027 1.93169 A61 2.14785 0.00174 0.00000 0.00423 0.00462 2.15246 A62 2.09365 0.00272 0.00000 -0.00223 -0.00234 2.09131 A63 2.02783 -0.00420 0.00000 -0.00302 -0.00331 2.02452 A64 1.97504 0.00140 0.00000 0.00202 0.00203 1.97707 A65 2.15638 -0.00041 0.00000 -0.00147 -0.00149 2.15489 A66 2.15166 -0.00097 0.00000 -0.00044 -0.00046 2.15120 A67 2.04079 0.00326 0.00000 0.01275 0.01264 2.05343 A68 2.10592 -0.00294 0.00000 -0.00440 -0.00446 2.10146 A69 2.13399 -0.00018 0.00000 -0.00997 -0.01006 2.12392 A70 2.04381 -0.00359 0.00000 -0.00362 -0.00364 2.04016 A71 2.13741 0.00283 0.00000 0.00553 0.00553 2.14294 A72 2.10012 0.00078 0.00000 -0.00186 -0.00185 2.09828 A73 1.48318 -0.00459 0.00000 -0.00607 -0.00614 1.47704 A74 2.07296 0.00379 0.00000 0.01449 0.01432 2.08728 A75 2.04770 0.00142 0.00000 0.00846 0.00827 2.05597 A76 2.04413 0.00169 0.00000 0.00552 0.00587 2.05000 A77 2.13765 -0.00984 0.00000 0.00037 -0.00089 2.13676 A78 2.09268 0.00816 0.00000 0.00104 0.00058 2.09325 D1 2.88485 -0.00005 0.00000 0.00050 0.00047 2.88532 D2 0.82265 -0.00013 0.00000 -0.00567 -0.00568 0.81697 D3 -1.31157 -0.00021 0.00000 -0.00704 -0.00689 -1.31846 D4 0.78983 0.00017 0.00000 -0.01087 -0.01091 0.77892 D5 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2.85146 -0.00061 0.00000 -0.04636 -0.04614 2.80532 D80 -1.36128 -0.00059 0.00000 -0.03998 -0.03981 -1.40110 D81 0.74408 -0.00061 0.00000 -0.04492 -0.04468 0.69940 D82 0.76073 -0.00027 0.00000 -0.03679 -0.03668 0.72405 D83 2.83117 -0.00025 0.00000 -0.03041 -0.03036 2.80082 D84 -1.34665 -0.00026 0.00000 -0.03535 -0.03522 -1.38187 D85 -1.26901 0.00003 0.00000 -0.03824 -0.03821 -1.30723 D86 0.80143 0.00005 0.00000 -0.03186 -0.03189 0.76954 D87 2.90679 0.00003 0.00000 -0.03680 -0.03675 2.87004 D88 0.97058 -0.00068 0.00000 -0.02625 -0.02588 0.94470 D89 -1.98599 -0.00196 0.00000 -0.01914 -0.01880 -2.00479 D90 -1.11554 0.00012 0.00000 -0.02259 -0.02244 -1.13798 D91 2.21108 -0.00115 0.00000 -0.01548 -0.01537 2.19571 D92 3.06960 0.00005 0.00000 -0.02939 -0.02916 3.04044 D93 0.11303 -0.00123 0.00000 -0.02228 -0.02209 0.09094 D94 -3.01560 0.00036 0.00000 -0.01289 -0.01316 -3.02875 D95 0.11086 0.00178 0.00000 -0.00507 -0.00512 0.10574 D96 -0.05257 0.00225 0.00000 -0.01971 -0.01992 -0.07250 D97 3.07388 0.00367 0.00000 -0.01189 -0.01189 3.06200 D98 2.13303 0.00258 0.00000 0.01888 0.01909 2.15213 D99 -1.08257 0.00471 0.00000 -0.00570 -0.00548 -1.08805 D100 -0.83589 0.00083 0.00000 0.02476 0.02484 -0.81104 D101 2.23169 0.00296 0.00000 0.00018 0.00027 2.23196 D102 0.12699 0.00429 0.00000 0.00270 0.00287 0.12986 D103 -2.94941 0.00376 0.00000 0.00194 0.00217 -2.94724 D104 -2.99951 0.00288 0.00000 -0.00508 -0.00514 -3.00465 D105 0.20727 0.00234 0.00000 -0.00585 -0.00584 0.20143 D106 1.27960 0.00190 0.00000 -0.00768 -0.00732 1.27228 D107 -2.93502 0.00164 0.00000 0.00148 0.00160 -2.93343 D108 -1.78669 -0.00014 0.00000 0.01705 0.01732 -1.76938 D109 0.28187 -0.00040 0.00000 0.02621 0.02623 0.30810 D110 -2.65831 0.00390 0.00000 0.07372 0.07394 -2.58437 D111 0.62136 0.00462 0.00000 0.01925 0.01940 0.64076 D112 0.41956 0.00451 0.00000 0.07476 0.07492 0.49448 D113 -2.58395 0.00522 0.00000 0.02029 0.02038 -2.56357 D114 2.08125 0.00094 0.00000 -0.06576 -0.06605 2.01520 D115 -1.20608 0.00123 0.00000 -0.00785 -0.00815 -1.21423 D116 -0.01138 -0.00116 0.00000 -0.08066 -0.08072 -0.09210 D117 2.98447 -0.00087 0.00000 -0.02275 -0.02282 2.96166 Item Value Threshold Converged? Maximum Force 0.046407 0.000450 NO RMS Force 0.004570 0.000300 NO Maximum Displacement 0.269241 0.001800 NO RMS Displacement 0.049189 0.001200 NO Predicted change in Energy=-2.360983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 11:54:35 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 -0.275633 1.858650 1.983633 2 1 0 -0.451517 0.755410 1.860151 3 1 0 -1.010504 2.258760 2.735377 4 6 0 -0.377200 2.487115 0.602631 5 1 0 -0.475655 3.598465 0.722340 6 1 0 -1.287908 2.110299 0.065279 7 6 0 0.903613 2.163335 -0.175253 8 1 0 1.261821 1.155571 0.165664 9 1 0 0.677621 2.079059 -1.270631 10 6 0 2.043868 3.151996 0.053478 11 1 0 2.107118 3.407173 1.142306 12 1 0 1.845690 4.110123 -0.495049 13 6 0 3.414386 2.607357 -0.312681 14 1 0 3.625846 2.854289 -1.385964 15 1 0 3.436730 1.488864 -0.225712 16 6 0 4.508554 3.205043 0.570163 17 1 0 5.465755 3.243470 -0.012977 18 1 0 4.244656 4.268062 0.812328 19 6 0 4.754258 2.409779 1.847858 20 1 0 3.815658 1.866065 2.145111 21 1 0 5.528118 1.625930 1.635255 22 6 0 5.215614 3.257614 3.026926 23 1 0 6.164334 3.791610 2.756864 24 1 0 4.440686 4.044738 3.226188 25 6 0 5.449486 2.439435 4.294547 26 1 0 5.841698 1.431458 3.995805 27 1 0 6.226988 2.920774 4.945640 28 6 0 4.173246 2.212427 5.095068 29 1 0 4.321400 1.342511 5.792186 30 1 0 3.932956 3.121956 5.710455 31 6 0 3.090240 1.941784 4.113275 32 6 0 3.170189 0.949145 3.140664 33 6 0 1.925020 2.926392 3.973607 34 6 0 2.088718 0.970373 2.230559 35 1 0 3.975180 0.241769 3.081737 36 6 0 1.675232 3.487959 2.667269 37 1 0 1.267712 3.112269 4.803052 38 6 0 1.152720 2.109591 2.331084 39 1 0 1.901730 0.177312 1.531255 40 1 0 0.998975 4.319650 2.566522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123976 0.000000 3 H 1.124830 1.827170 0.000000 4 C 1.520674 2.141420 2.236476 0.000000 5 H 2.158200 3.062378 2.476529 1.122106 0.000000 6 H 2.183600 2.399341 2.688571 1.122553 1.818274 7 C 2.478759 2.821613 3.484928 1.533108 2.183495 8 H 2.482559 2.442732 3.603320 2.156465 3.049007 9 H 3.398163 3.581731 4.350881 2.188212 2.758727 10 C 3.283037 3.903158 4.161688 2.570060 2.644750 11 H 2.963656 3.754166 3.684602 2.703626 2.623676 12 H 3.963964 4.698747 4.692658 2.963157 2.670669 13 C 4.410200 4.805841 5.384406 3.902355 4.145597 14 H 5.250430 5.618491 6.231841 4.484830 4.671300 15 H 4.335850 4.472946 5.398026 4.028489 4.544884 16 C 5.167120 5.680412 6.003633 4.938327 5.002028 17 H 6.234398 6.686790 7.103875 5.923780 5.997254 18 H 5.254545 5.957407 5.945765 4.957550 4.768416 19 C 5.061817 5.462343 5.834637 5.280950 5.480124 20 H 4.094483 4.418545 4.877957 4.510544 4.841576 21 H 5.818854 6.046852 6.660655 6.056462 6.385108 22 C 5.761889 6.303870 6.312469 6.144140 6.149622 23 H 6.768117 7.334309 7.336784 7.009572 6.947377 24 H 5.344772 6.051396 5.757264 5.702742 5.535235 25 C 6.201179 6.601822 6.647941 6.898027 7.015077 26 H 6.453919 6.680017 7.016109 7.162593 7.437772 27 H 7.223965 7.668864 7.596369 7.916128 7.951161 28 C 5.440470 5.828896 5.695749 6.400313 6.531013 29 H 5.992011 6.211790 6.213920 7.093549 7.335149 30 H 5.761716 6.296744 5.833866 6.713444 6.674145 31 C 3.983891 4.362121 4.337647 4.964388 5.192171 32 C 3.746947 3.846297 4.399721 4.625033 5.114623 33 C 3.153244 3.850687 3.255188 4.105687 4.097031 34 C 2.537748 2.576083 3.394107 3.321356 3.969585 35 H 4.678627 4.620795 5.389366 5.489149 6.053437 36 C 2.632086 3.555464 2.954445 3.078456 2.901943 37 H 3.450014 4.143815 3.192808 4.554128 4.464071 38 C 1.491270 2.151548 2.205729 2.338958 2.730642 39 H 2.787913 2.445433 3.776698 3.375063 4.243889 40 H 2.832121 3.912378 2.883364 3.018097 2.468937 6 7 8 9 10 6 H 0.000000 7 C 2.205319 0.000000 8 H 2.724463 1.122554 0.000000 9 H 2.376750 1.121618 1.804734 0.000000 10 C 3.490845 1.526417 2.147067 2.184282 0.000000 11 H 3.790524 2.175205 2.595779 3.103162 1.120118 12 H 3.759348 2.186266 3.083314 2.468022 1.121678 13 C 4.743573 2.553433 2.640082 2.947312 1.519547 14 H 5.177316 3.058396 3.298758 3.050624 2.159462 15 H 4.774208 2.621858 2.234835 3.008798 2.187240 16 C 5.920502 3.825755 3.860730 4.396864 2.518821 17 H 6.848515 4.691072 4.697264 5.085643 3.423754 18 H 5.985256 4.070351 4.359252 4.674846 2.581652 19 C 6.306746 4.356740 4.074301 5.143279 3.334202 20 H 5.516497 3.735300 3.308337 4.643268 3.027836 21 H 7.011252 4.995277 4.536764 5.672461 4.119575 22 C 7.237644 5.481310 5.313933 6.360139 4.348854 23 H 8.099836 6.238892 6.139842 7.018373 4.969472 24 H 6.822770 5.255508 5.274398 6.184329 4.075269 25 C 7.961627 6.381246 6.019345 7.339739 5.485676 26 H 8.169525 6.505233 5.976735 7.404217 5.738093 27 H 8.997136 7.425334 7.114562 8.375320 6.440902 28 C 7.425187 6.202354 5.821715 7.263560 5.552898 29 H 8.053030 6.925702 6.407317 7.981417 6.433830 30 H 7.755571 6.688605 6.461140 7.773056 5.964139 31 C 5.965136 4.818910 4.420959 5.901357 4.363653 32 C 5.539033 4.196061 3.540494 5.191254 3.956245 33 C 5.124836 4.340342 4.251596 5.456740 3.928414 34 C 4.170068 2.935228 2.232005 3.934299 3.082398 35 H 6.347481 4.871850 4.086665 5.761305 4.622742 36 C 4.177139 3.229544 3.445136 4.299683 2.660952 37 H 5.475548 5.081001 5.033296 6.189132 4.812739 38 C 3.330245 2.519259 2.368776 3.633043 2.658617 39 H 4.007407 2.802266 1.797584 3.600784 3.324571 40 H 4.045650 3.489430 3.980528 4.455027 2.961522 11 12 13 14 15 11 H 0.000000 12 H 1.800948 0.000000 13 C 2.113207 2.179993 0.000000 14 H 3.000727 2.353678 1.121440 0.000000 15 H 2.705412 3.078140 1.122091 1.801758 0.000000 16 C 2.476914 3.007439 1.527694 2.174543 2.174281 17 H 3.555548 3.753445 2.168543 2.328480 2.690881 18 H 2.327893 2.736643 2.170930 2.685920 3.074771 19 C 2.915468 4.103675 2.549946 3.453767 2.623673 20 H 2.509929 3.985852 2.598322 3.671663 2.430365 21 H 3.888325 4.926427 3.037354 3.775615 2.802836 22 C 3.638257 4.948481 3.849706 4.707827 4.107623 23 H 4.383560 5.415448 4.287981 4.948284 4.651691 24 H 3.192897 4.537167 3.955117 4.832502 4.410900 25 C 4.695164 6.222440 5.039482 5.980465 5.038602 26 H 5.098333 6.581116 5.083073 5.991485 4.858845 27 H 5.628078 7.086002 5.971508 6.845405 6.048041 28 C 4.617427 6.345721 5.474997 6.535703 5.420028 29 H 5.548627 7.301927 6.300151 7.368521 6.084337 30 H 4.927780 6.621286 6.067281 7.108103 6.176675 31 C 3.455510 5.242828 4.487443 5.600104 4.376300 32 C 3.341475 4.996447 3.838605 4.932297 3.419770 33 C 2.877599 4.623462 4.548874 5.623434 4.688927 34 C 2.668825 4.164856 3.302299 4.357882 2.849428 35 H 4.155819 5.682630 4.175233 5.187258 3.575528 36 C 1.586998 3.227444 3.560929 4.542590 3.933013 37 H 3.767311 5.422144 5.570805 6.628067 5.712141 38 C 2.001946 3.531198 3.514597 4.526298 3.484137 39 H 3.259673 4.424482 3.404900 4.318442 2.676439 40 H 2.022124 3.183402 4.129887 4.966878 4.663966 16 17 18 19 20 16 C 0.000000 17 H 1.121500 0.000000 18 H 1.121738 1.794993 0.000000 19 C 1.524900 2.159624 2.187518 0.000000 20 H 2.180236 3.045884 2.780278 1.124702 0.000000 21 H 2.160446 2.310193 3.050467 1.121819 1.802814 22 C 2.557026 3.050211 2.620728 1.523770 2.161917 23 H 2.804876 2.908693 2.773697 2.173491 3.098104 24 H 2.786424 3.490700 2.432082 2.161299 2.511176 25 C 3.916955 4.381952 4.113556 2.543719 2.760112 26 H 4.081409 4.415321 4.553175 2.598714 2.778271 27 H 4.709418 5.027077 4.777981 3.467896 3.843161 28 C 4.644619 5.368963 4.751064 3.304678 2.991669 29 H 5.547393 6.214749 5.776135 4.109033 3.719010 30 H 5.173086 5.926374 5.040076 4.012653 3.781891 31 C 4.020085 4.935931 4.200060 2.849577 2.098960 32 C 3.672570 4.525373 4.194144 2.512783 1.499499 33 C 4.282023 5.341366 4.144210 3.576351 2.835877 34 C 3.688668 4.648097 4.187387 3.053434 1.947277 35 H 3.920904 4.561719 4.629673 2.613367 1.881769 36 C 3.536327 4.648823 3.263634 3.363675 2.735802 37 H 5.331887 6.390221 5.111158 4.624140 3.887120 38 C 3.944931 5.038112 4.065180 3.646190 2.680509 39 H 4.109305 4.948560 4.768689 3.636078 2.625229 40 H 4.188669 5.269165 3.689757 4.273902 3.759172 21 22 23 24 25 21 H 0.000000 22 C 2.167211 0.000000 23 H 2.520505 1.121675 0.000000 24 H 3.092606 1.122401 1.804245 0.000000 25 C 2.782051 1.526753 2.168837 2.176251 0.000000 26 H 2.389215 2.159990 2.685030 3.063394 1.122094 27 H 3.622664 2.194949 2.356485 2.722258 1.122551 28 C 3.761644 2.540898 3.453325 2.630894 1.523534 29 H 4.337807 3.480503 4.313661 3.728352 2.172266 30 H 4.624921 2.977405 3.761806 2.698314 2.184146 31 C 3.490501 2.725579 3.835592 2.651989 2.417965 32 C 2.878216 3.086379 4.146302 3.347264 2.957635 33 C 4.487918 3.440047 4.494535 2.852702 3.572392 34 C 3.551566 3.955143 4.984679 3.996843 4.208676 35 H 2.533739 3.261442 4.183218 3.834076 2.911051 36 C 4.401924 3.566051 4.500253 2.875784 4.241748 37 H 5.513185 4.331476 5.350262 3.663846 4.265972 38 C 4.456705 4.278933 5.303466 3.918766 4.735629 39 H 3.906405 4.765199 5.721456 4.927076 5.033841 40 H 5.351311 4.372636 5.195767 3.515126 5.131114 26 27 28 29 30 26 H 0.000000 27 H 1.807954 0.000000 28 C 2.145233 2.177600 0.000000 29 H 2.355037 2.615113 1.124578 0.000000 30 H 3.072638 2.426520 1.124137 1.823182 0.000000 31 C 2.800849 3.389755 1.486629 2.166478 2.157304 32 C 2.846200 4.060700 2.534108 2.917293 3.450616 33 C 4.192336 4.410420 2.611884 3.399786 2.662084 34 C 4.172955 5.319870 3.754114 4.220017 4.487784 35 H 2.394738 3.965078 2.824221 2.945850 3.899669 36 C 4.832561 5.121637 3.709618 4.622798 3.806870 37 H 4.939446 4.965020 3.055670 3.665439 2.815493 38 C 5.021721 5.765598 4.095578 4.754806 4.491631 39 H 4.813547 6.155686 4.690655 5.036668 5.501138 40 H 5.816913 5.911783 4.572738 5.505159 4.463971 31 32 33 34 35 31 C 0.000000 32 C 1.392012 0.000000 33 C 1.531893 2.480674 0.000000 34 C 2.343354 1.413620 2.625076 0.000000 35 H 2.176520 1.073249 3.493678 2.194108 0.000000 36 C 2.546339 2.984054 1.443701 2.588421 3.999912 37 H 2.273200 3.325968 1.074516 3.446664 4.305007 38 C 2.637868 2.464191 1.990351 1.477842 3.466774 39 H 3.345556 2.189728 3.677373 1.073749 2.589854 40 H 3.524214 4.050200 2.186005 3.538089 5.074679 36 37 38 39 40 36 C 0.000000 37 H 2.206533 0.000000 38 C 1.511931 2.670059 0.000000 39 H 3.507451 4.440789 2.221361 0.000000 40 H 1.076654 2.555789 2.227876 4.364139 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): 0.8867504 0.4813233 0.3672689 Leave Link 202 at Mon Nov 16 11:54:35 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 Mon Nov 16 11:54:35 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= 575.945918971 ECS= 6.471033639 EG= 0.749504611 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 583.166457221 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 670.6063087296 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 Mon Nov 16 11:54:35 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 Mon Nov 16 11:54:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:54:35 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 Mon Nov 16 11:54:36 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= 0.252240797889385 DIIS: error= 6.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.252240797889385 IErMin= 1 ErrMin= 6.25D-03 ErrMax= 6.25D-03 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.25D-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=1.12D-03 MaxDP=1.99D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.242925392076927 Delta-E= -0.009315405812 Rises=F Damp=F DIIS: error= 2.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.242925392076927 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: -0.536D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.520D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.91D-04 MaxDP=1.49D-02 DE=-9.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.240665661359799 Delta-E= -0.002259730717 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.240665661359799 IErMin= 3 ErrMin= 6.49D-04 ErrMax= 6.49D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: 0.204D+00-0.730D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.202D+00-0.725D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=4.46D-03 DE=-2.26D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.240518140536437 Delta-E= -0.000147520823 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.240518140536437 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.731D-01 0.276D+00-0.706D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.731D-01 0.276D+00-0.706D+00 0.150D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=8.79D-04 DE=-1.48D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.240507352969871 Delta-E= -0.000010787567 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.240507352969871 IErMin= 5 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.321D-02 0.329D-01-0.457D+00 0.142D+01 Coeff: -0.199D-02 0.321D-02 0.329D-01-0.457D+00 0.142D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=5.87D-04 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.240505266950208 Delta-E= -0.000002086020 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.240505266950208 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-02-0.298D-01 0.594D-01 0.542D-01-0.750D+00 0.166D+01 Coeff: 0.828D-02-0.298D-01 0.594D-01 0.542D-01-0.750D+00 0.166D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=3.42D-04 DE=-2.09D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.240504704686259 Delta-E= -0.000000562264 Rises=F Damp=F DIIS: error= 8.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.240504704686259 IErMin= 7 ErrMin= 8.29D-06 ErrMax= 8.29D-06 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.117D-01-0.255D-01 0.135D-01 0.189D+00-0.869D+00 Coeff-Com: 0.168D+01 Coeff: -0.323D-02 0.117D-01-0.255D-01 0.135D-01 0.189D+00-0.869D+00 Coeff: 0.168D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.88D-04 DE=-5.62D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.240504552922744 Delta-E= -0.000000151764 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.240504552922744 IErMin= 8 ErrMin= 5.34D-06 ErrMax= 5.34D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 8.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.533D-02 0.128D-01-0.286D-01 0.388D-01 0.799D-01 Coeff-Com: -0.622D+00 0.152D+01 Coeff: 0.146D-02-0.533D-02 0.128D-01-0.286D-01 0.388D-01 0.799D-01 Coeff: -0.622D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.03D-04 DE=-1.52D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.240504506718821 Delta-E= -0.000000046204 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.240504506718821 IErMin= 9 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.150D-02 0.414D-02-0.140D-01 0.287D-01-0.105D-01 Coeff-Com: 0.167D-01-0.587D+00 0.156D+01 Coeff: 0.388D-03-0.150D-02 0.414D-02-0.140D-01 0.287D-01-0.105D-01 Coeff: 0.167D-01-0.587D+00 0.156D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=7.53D-05 DE=-4.62D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.240504482080496 Delta-E= -0.000000024638 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.240504482080496 IErMin=10 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.198D-02 0.504D-02-0.132D-01 0.203D-01-0.110D-01 Coeff-Com: 0.649D-01-0.265D+00-0.480D+00 0.168D+01 Coeff: 0.519D-03-0.198D-02 0.504D-02-0.132D-01 0.203D-01-0.110D-01 Coeff: 0.649D-01-0.265D+00-0.480D+00 0.168D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=7.41D-05 DE=-2.46D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.240504464906053 Delta-E= -0.000000017174 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.240504464906053 IErMin=11 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 6.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.184D-02 0.453D-02-0.114D-01 0.198D-01-0.188D-01 Coeff-Com: 0.367D-01-0.469D-01-0.255D+00-0.630D-01 0.134D+01 Coeff: 0.499D-03-0.184D-02 0.453D-02-0.114D-01 0.198D-01-0.188D-01 Coeff: 0.367D-01-0.469D-01-0.255D+00-0.630D-01 0.134D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=4.88D-05 DE=-1.72D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.240504457434781 Delta-E= -0.000000007471 Rises=F Damp=F DIIS: error= 9.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.240504457434781 IErMin=12 ErrMin= 9.95D-07 ErrMax= 9.95D-07 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.777D-03 0.187D-02-0.428D-02 0.790D-02-0.117D-01 Coeff-Com: 0.176D-01 0.100D-01-0.385D-01-0.265D+00-0.458D-01 0.133D+01 Coeff: 0.210D-03-0.777D-03 0.187D-02-0.428D-02 0.790D-02-0.117D-01 Coeff: 0.176D-01 0.100D-01-0.385D-01-0.265D+00-0.458D-01 0.133D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=3.70D-05 DE=-7.47D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.240504454474490 Delta-E= -0.000000002960 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.240504454474490 IErMin=13 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-04-0.361D-03 0.954D-03-0.289D-02 0.580D-02-0.699D-02 Coeff-Com: 0.512D-02-0.839D-03 0.723D-02 0.503D-01-0.324D+00 0.868D-01 Coeff-Com: 0.118D+01 Coeff: 0.957D-04-0.361D-03 0.954D-03-0.289D-02 0.580D-02-0.699D-02 Coeff: 0.512D-02-0.839D-03 0.723D-02 0.503D-01-0.324D+00 0.868D-01 Coeff: 0.118D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=1.49D-05 DE=-2.96D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.240504453870813 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.240504453870813 IErMin=14 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 8.61D-12 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-04-0.140D-03 0.275D-03-0.223D-03-0.362D-03 0.233D-04 Coeff-Com: 0.158D-02-0.173D-02 0.915D-02-0.544D-02 0.327D-01-0.190D+00 Coeff-Com: -0.911D-01 0.125D+01 Coeff: 0.408D-04-0.140D-03 0.275D-03-0.223D-03-0.362D-03 0.233D-04 Coeff: 0.158D-02-0.173D-02 0.915D-02-0.544D-02 0.327D-01-0.190D+00 Coeff: -0.911D-01 0.125D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=6.62D-06 DE=-6.04D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.240504453784865 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.240504453784865 IErMin=15 ErrMin= 7.76D-08 ErrMax= 7.76D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 8.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-05-0.154D-04 0.646D-04-0.359D-03 0.117D-02-0.168D-02 Coeff-Com: 0.600D-03-0.291D-05 0.119D-02 0.139D-01-0.206D-01 0.146D-01 Coeff-Com: -0.754D-01-0.669D-01 0.113D+01 Coeff: 0.338D-05-0.154D-04 0.646D-04-0.359D-03 0.117D-02-0.168D-02 Coeff: 0.600D-03-0.291D-05 0.119D-02 0.139D-01-0.206D-01 0.146D-01 Coeff: -0.754D-01-0.669D-01 0.113D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=7.82D-07 DE=-8.59D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.240504453779749 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.240504453779749 IErMin=16 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05-0.523D-05 0.791D-05 0.137D-04-0.126D-03 0.310D-03 Coeff-Com: -0.309D-03-0.640D-04-0.242D-03-0.166D-02 0.586D-02-0.839D-03 Coeff-Com: 0.175D-01-0.196D-01-0.300D+00 0.130D+01 Coeff: 0.156D-05-0.523D-05 0.791D-05 0.137D-04-0.126D-03 0.310D-03 Coeff: -0.309D-03-0.640D-04-0.242D-03-0.166D-02 0.586D-02-0.839D-03 Coeff: 0.175D-01-0.196D-01-0.300D+00 0.130D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.68D-07 DE=-5.12D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.240504453778158 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.96D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.240504453778158 IErMin=17 ErrMin= 9.96D-09 ErrMax= 9.96D-09 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-06 0.318D-06 0.346D-05-0.391D-04 0.147D-03-0.251D-03 Coeff-Com: 0.217D-03-0.273D-03 0.455D-03 0.106D-02-0.287D-02 0.596D-03 Coeff-Com: -0.783D-02 0.490D-02 0.132D+00-0.759D+00 0.163D+01 Coeff: -0.227D-06 0.318D-06 0.346D-05-0.391D-04 0.147D-03-0.251D-03 Coeff: 0.217D-03-0.273D-03 0.455D-03 0.106D-02-0.287D-02 0.596D-03 Coeff: -0.783D-02 0.490D-02 0.132D+00-0.759D+00 0.163D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=1.96D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.12D-09 MaxDP=1.96D-07 DE=-1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.240504453778 A.U. after 18 cycles Convg = 0.8121D-08 -V/T = 1.0017 KE=-1.439704798031D+02 PE=-1.137991778390D+03 EE= 6.115964539172D+02 Leave Link 502 at Mon Nov 16 11:54:36 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 Mon Nov 16 11:54:36 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 Mon Nov 16 11:54:36 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 201.0285434554 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 Mon Nov 16 11:54:36 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 2.033D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 11:54:37 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 11:54:37 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= -230.882393722701 Leave Link 401 at Mon Nov 16 11:54:38 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 Mon Nov 16 11:54:39 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 -0.001058 CU -0.000993 UV -0.001167 TOTAL -230.538869 ITN= 1 MaxIt= 64 E= -230.5356509621 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5397235050 DE=-4.07D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5403257097 DE=-6.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5404397270 DE=-1.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5404685756 DE=-2.88D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5404752716 DE=-6.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5404764437 DE=-1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5404762594 DE= 1.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5404759031 DE= 3.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5404756368 DE= 2.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5404754850 DE= 1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5404754158 DE= 6.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5404753960 DE= 1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5404754017 DE=-5.70D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5739728997 ( 9) 0.6122887 ( 1)-0.6028638 ( 22) 0.2316622 ( 20) 0.1596629 ( 14) 0.1487347 ( 64)-0.1176781 ( 4) 0.1175300 ( 2) 0.1124349 ( 6)-0.1067752 ( 11) 0.0970656 ( 47)-0.0859746 ( 5) 0.0859371 ( 23)-0.0852178 ( 13)-0.0725373 ( 7)-0.0661628 ( 152)-0.0631215 ( 78) 0.0622722 ( 38) 0.0615141 ( 31) 0.0588669 ( 21)-0.0580903 ( 101) 0.0552043 ( 131) 0.0496250 ( 68)-0.0459242 ( 53) 0.0453998 ( 28) 0.0408606 ( 69) 0.0399542 ( 48)-0.0392106 ( 67)-0.0381850 ( 73)-0.0375343 ( 37) 0.0368775 ( 106)-0.0350958 ( 58) 0.0345765 ( 36) 0.0342027 ( 45) 0.0338007 ( 108)-0.0332221 ( 19)-0.0326735 ( 26)-0.0311421 ( 109) 0.0307892 ( 3) 0.0294380 ( 52) 0.0293726 ( 125)-0.0290501 ( 96) 0.0283129 ( 66) 0.0243959 ( 168)-0.0241708 ( 166)-0.0239970 ( 49) 0.0235384 ( 29) 0.0226673 ( 77) 0.0226641 ( 105) 0.0219177 ( 81) 0.0218430 ( ( 2) EIGENVALUE -230.5404754183 ( 9) 0.5865644 ( 1) 0.5635501 ( 5)-0.2193420 ( 13) 0.2091944 ( 14)-0.2019552 ( 20) 0.1920040 ( 4)-0.1602715 ( 11)-0.1378047 ( 64)-0.1032892 ( 23)-0.0908268 ( 47) 0.0888733 ( 22) 0.0872874 ( 17) 0.0796106 ( 52)-0.0735839 ( 7)-0.0703078 ( 30) 0.0639392 ( 152)-0.0614799 ( 38) 0.0609770 ( 78) 0.0607987 ( 37)-0.0551755 ( 41) 0.0549181 ( 101)-0.0506321 ( 32)-0.0497463 ( 68)-0.0464293 ( 131) 0.0463005 ( 53) 0.0452914 ( 69)-0.0445995 ( 6)-0.0436957 ( 67) 0.0418295 ( 28)-0.0415721 ( 58)-0.0397442 ( 88)-0.0390160 ( 106)-0.0369549 ( 57) 0.0366764 ( 65) 0.0352345 ( 21)-0.0344583 ( 59) 0.0344376 ( 125) 0.0337354 ( 73) 0.0310778 ( 31) 0.0292785 ( 160)-0.0285052 ( 80) 0.0283403 ( 123)-0.0273743 ( 96) 0.0260231 ( 109) 0.0243478 ( 49)-0.0235701 ( 92) 0.0230647 ( 166)-0.0223050 ( 48)-0.0220678 ( 128)-0.0219111 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191582D+01 2 0.121918D-01 0.135469D+01 3 -0.289272D-02 -0.196686D+00 0.172548D+01 4 -0.532783D-01 0.862899D-02 0.298734D+00 0.239670D+00 5 -0.336584D-01 -0.910418D+00 -0.153908D+00 -0.196107D+00 0.674276D+00 6 0.118060D-02 0.856302D-01 -0.628814D-02 0.389369D-02 -0.213683D-01 6 6 0.900675D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192178D+01 2 -0.121883D-01 0.137458D+01 3 0.289275D-02 0.196683D+00 0.179235D+01 4 0.532782D-01 -0.862861D-02 -0.298739D+00 0.169620D+00 5 0.336578D-01 0.910414D+00 0.153910D+00 0.196110D+00 0.655497D+00 6 -0.118108D-02 -0.856291D-01 0.628426D-02 -0.389574D-02 0.213671D-01 6 6 0.861717D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191880D+01 2 0.176690D-05 0.136464D+01 3 0.158329D-07 -0.169780D-05 0.175891D+01 4 -0.824737D-07 0.192093D-06 -0.216433D-05 0.204645D+00 5 -0.278251D-06 -0.205364D-05 0.113931D-05 0.156369D-05 0.664886D+00 6 -0.244235D-06 0.535741D-06 -0.193891D-05 -0.102554D-05 -0.614854D-06 6 6 0.881196D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 11:59:45 2009, MaxMem= 104857600 cpu: 305.4 (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 Mon Nov 16 11:59:45 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 Mon Nov 16 11:59:46 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= -0.0334975 Derivative Coupling 0.0021711521 0.0033475668 -0.0130191373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0030405359 -0.0007828902 0.0029231938 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0060985834 -0.0095499357 -0.0072263685 0.0101372058 0.0151590416 0.0089512410 0.0295493676 0.0305002255 0.0078465403 -0.0299353772 0.0184220272 -0.0049942204 0.0003110809 0.0001456419 0.0002965124 -0.0199787763 -0.0263178028 0.0410442666 0.0069678652 0.0107075238 0.0049391274 0.0158691336 -0.0387405495 -0.0474465024 -0.0048168204 -0.0033615294 0.0052183393 -0.0011357122 0.0004706808 0.0014670079 Unscaled Gradient Difference 0.0020088926 0.0059606970 0.0109550331 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0072336423 0.0115967636 -0.0112233955 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0354909323 -0.0626552783 -0.0391921923 0.0310791531 0.0282010026 0.0676048372 -0.1023488665 0.0224645899 -0.0797920609 -0.0734292269 0.0369696360 -0.0338647389 0.0015661012 0.0017277042 0.0003585580 0.0609427471 0.0648217120 0.0623073954 -0.0024612628 -0.0054214837 0.0051389283 0.0440259259 -0.0974449040 0.0041743987 -0.0043958373 -0.0070002800 0.0077903116 0.0002877991 0.0007798407 0.0057429254 Gradient of iOther State -0.0033210232 -0.0114447750 0.0023454670 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0032993555 -0.0009800477 -0.0008317564 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0088293121 0.0094240068 0.0242769754 -0.0033327078 -0.0305775335 -0.0230768066 -0.0041278886 -0.0018057246 0.0195007944 0.0459996425 -0.0307856228 0.0072286352 -0.0011180480 -0.0003576776 -0.0004601952 0.0169199836 0.0252921323 -0.0426564301 -0.0089059026 -0.0108397213 -0.0093447599 -0.0597096088 0.0487365608 0.0320377694 0.0061282889 0.0049970150 -0.0065054121 -0.0006614037 -0.0016586126 -0.0025142811 Gradient of iVec State. -0.0013121305 -0.0054840780 0.0133005001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0105329978 0.0106167158 -0.0120551519 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0443202444 -0.0532312714 -0.0149152169 0.0277464454 -0.0023765308 0.0445280305 -0.1064767551 0.0206588653 -0.0602912665 -0.0274295844 0.0061840132 -0.0266361037 0.0004480532 0.0013700267 -0.0001016372 0.0778627307 0.0901138443 0.0196509653 -0.0113671654 -0.0162612049 -0.0042058317 -0.0156836828 -0.0487083432 0.0362121681 0.0017324516 -0.0020032650 0.0012848996 -0.0003736047 -0.0008787720 0.0032286442 The angle between DerCp and UGrDif has cos= 0.225 and it is: 1.344 rad or : 77.02 degrees. The length**2 of DerCp is:0.0110 and GrDif is:0.0623 But the length of DerCp is:0.1047 and GrDif is:0.2495 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1047) and UGrDif(L=0.2495) is 77.02 degs Angle of Force (L=0.2102) and UGrDif(L=0.2495) is 30.46 degs Angle of Force (L=0.2102) and DerCp (L=0.1047) is 102.24 degs Projected Gradient of iVec State. -0.0010702491 -0.0074220532 -0.0067137144 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020855770 0.0005853530 -0.0004883825 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0104426199 -0.0108589484 0.0105145459 0.0113625431 -0.0121279485 -0.0023527617 0.0014852947 0.0287025311 0.0108409346 0.0061439991 -0.0078441926 -0.0035904569 -0.0005489547 0.0001006175 -0.0001365640 0.0115319044 0.0152124232 0.0045868984 -0.0034011184 -0.0026967619 -0.0041147448 -0.0375976920 -0.0033085329 -0.0078740641 0.0011465914 0.0007617541 -0.0005242795 -0.0015805154 -0.0011042413 -0.0001474111 Projected Ivec Gradient: RMS= 0.00555 MAX= 0.03760 Leave Link 1003 at Mon Nov 16 12:01:08 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.106476755 RMS 0.019189403 Leave Link 716 at Mon Nov 16 12:01:08 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 Mon Nov 16 12:01:09 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= 85.629894642 ECS= 2.116933561 EG= 0.231134370 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.977962573 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 119.2623844075 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 Mon Nov 16 12:01:14 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 Mon Nov 16 12:01:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:01:14 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 Mon Nov 16 12:01:14 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= 0.236948983062206 DIIS: error= 6.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.236948983062206 IErMin= 1 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-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=2.52D-03 MaxDP=1.91D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.231688085181077 Delta-E= -0.005260897881 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.231688085181077 IErMin= 2 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: -0.666D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.165D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.04D-03 MaxDP=1.59D-02 DE=-5.26D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.230138592416239 Delta-E= -0.001549492765 Rises=F Damp=F DIIS: error= 5.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.230138592416239 IErMin= 3 ErrMin= 5.00D-04 ErrMax= 5.00D-04 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 Coeff-Com: 0.261D+00-0.789D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D+00-0.785D+00 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=3.76D-03 DE=-1.55D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.230066122348575 Delta-E= -0.000072470068 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.230066122348575 IErMin= 4 ErrMin= 7.22D-05 ErrMax= 7.22D-05 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 9.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.320D+00-0.728D+00 0.151D+01 Coeff: -0.102D+00 0.320D+00-0.728D+00 0.151D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=4.61D-04 DE=-7.25D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.230062645884104 Delta-E= -0.000003476464 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.230062645884104 IErMin= 5 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.458D-01 0.129D+00-0.562D+00 0.146D+01 Coeff: 0.140D-01-0.458D-01 0.129D+00-0.562D+00 0.146D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=2.32D-04 DE=-3.48D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.230062088683710 Delta-E= -0.000000557200 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.230062088683710 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 4.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-02-0.132D-01 0.717D-02 0.243D+00-0.121D+01 0.197D+01 Coeff: 0.481D-02-0.132D-01 0.717D-02 0.243D+00-0.121D+01 0.197D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=2.10D-04 DE=-5.57D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.230061919852972 Delta-E= -0.000000168831 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.230061919852972 IErMin= 7 ErrMin= 5.79D-06 ErrMax= 5.79D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 9.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.493D-02 0.239D-02-0.166D+00 0.813D+00-0.159D+01 Coeff-Com: 0.193D+01 Coeff: -0.190D-02 0.493D-02 0.239D-02-0.166D+00 0.813D+00-0.159D+01 Coeff: 0.193D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.26D-04 DE=-1.69D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.230061878991009 Delta-E= -0.000000040862 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.230061878991009 IErMin= 8 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-02-0.128D-01 0.184D-01 0.786D-01-0.554D+00 0.126D+01 Coeff-Com: -0.209D+01 0.230D+01 Coeff: 0.439D-02-0.128D-01 0.184D-01 0.786D-01-0.554D+00 0.126D+01 Coeff: -0.209D+01 0.230D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=8.78D-05 DE=-4.09D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.230061861286345 Delta-E= -0.000000017705 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.230061861286345 IErMin= 9 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.637D-02-0.806D-02-0.540D-01 0.350D+00-0.789D+00 Coeff-Com: 0.143D+01-0.229D+01 0.236D+01 Coeff: -0.220D-02 0.637D-02-0.806D-02-0.540D-01 0.350D+00-0.789D+00 Coeff: 0.143D+01-0.229D+01 0.236D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=6.28D-05 DE=-1.77D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.230061854087083 Delta-E= -0.000000007199 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.230061854087083 IErMin=10 ErrMin= 7.43D-07 ErrMax= 7.43D-07 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.299D-02 0.392D-02 0.222D-01-0.149D+00 0.338D+00 Coeff-Com: -0.610D+00 0.104D+01-0.149D+01 0.186D+01 Coeff: 0.104D-02-0.299D-02 0.392D-02 0.222D-01-0.149D+00 0.338D+00 Coeff: -0.610D+00 0.104D+01-0.149D+01 0.186D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=2.46D-05 DE=-7.20D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.230061852909998 Delta-E= -0.000000001177 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.230061852909998 IErMin=11 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 5.51D-12 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-03 0.113D-02-0.164D-02-0.672D-02 0.487D-01-0.112D+00 Coeff-Com: 0.199D+00-0.300D+00 0.379D+00-0.732D+00 0.152D+01 Coeff: -0.384D-03 0.113D-02-0.164D-02-0.672D-02 0.487D-01-0.112D+00 Coeff: 0.199D+00-0.300D+00 0.379D+00-0.732D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=7.09D-06 DE=-1.18D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.230061852796055 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.230061852796055 IErMin=12 ErrMin= 7.89D-08 ErrMax= 7.89D-08 EMaxC= 1.00D-01 BMatC= 6.61D-13 BMatP= 5.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.351D-03 0.419D-03 0.364D-02-0.226D-01 0.501D-01 Coeff-Com: -0.881D-01 0.134D+00-0.161D+00 0.285D+00-0.767D+00 0.157D+01 Coeff: 0.121D-03-0.351D-03 0.419D-03 0.364D-02-0.226D-01 0.501D-01 Coeff: -0.881D-01 0.134D+00-0.161D+00 0.285D+00-0.767D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=1.59D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.230061852787614 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.230061852787614 IErMin=13 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 7.72D-14 BMatP= 6.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-04 0.190D-03-0.294D-03-0.102D-02 0.794D-02-0.189D-01 Coeff-Com: 0.355D-01-0.571D-01 0.731D-01-0.128D+00 0.333D+00-0.910D+00 Coeff-Com: 0.167D+01 Coeff: -0.641D-04 0.190D-03-0.294D-03-0.102D-02 0.794D-02-0.189D-01 Coeff: 0.355D-01-0.571D-01 0.731D-01-0.128D+00 0.333D+00-0.910D+00 Coeff: 0.167D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=4.60D-07 DE=-8.44D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.230061852786548 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.51D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.230061852786548 IErMin=14 ErrMin= 9.51D-09 ErrMax= 9.51D-09 EMaxC= 1.00D-01 BMatC= 6.23D-15 BMatP= 7.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.748D-04 0.105D-03 0.573D-03-0.397D-02 0.921D-02 Coeff-Com: -0.170D-01 0.268D-01-0.343D-01 0.634D-01-0.172D+00 0.471D+00 Coeff-Com: -0.104D+01 0.170D+01 Coeff: 0.253D-04-0.748D-04 0.105D-03 0.573D-03-0.397D-02 0.921D-02 Coeff: -0.170D-01 0.268D-01-0.343D-01 0.634D-01-0.172D+00 0.471D+00 Coeff: -0.104D+01 0.170D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.28D-07 DE=-1.07D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.230061852786747 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.99D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.230061852786548 IErMin=15 ErrMin= 1.99D-09 ErrMax= 1.99D-09 EMaxC= 1.00D-01 BMatC= 3.38D-16 BMatP= 6.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-05 0.275D-04-0.396D-04-0.198D-03 0.139D-02-0.325D-02 Coeff-Com: 0.599D-02-0.941D-02 0.120D-01-0.222D-01 0.613D-01-0.168D+00 Coeff-Com: 0.390D+00-0.818D+00 0.155D+01 Coeff: -0.930D-05 0.275D-04-0.396D-04-0.198D-03 0.139D-02-0.325D-02 Coeff: 0.599D-02-0.941D-02 0.120D-01-0.222D-01 0.613D-01-0.168D+00 Coeff: 0.390D+00-0.818D+00 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=2.09D-08 DE= 1.99D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.00D-09 MaxDP=2.09D-08 DE= 1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.230061852787 A.U. after 16 cycles Convg = 0.4001D-08 -V/T = 1.0047 KE=-4.937665496635D+01 PE=-1.683979874031D+02 EE= 9.874231981465D+01 Leave Link 502 at Mon Nov 16 12:01:14 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 Mon Nov 16 12:01:14 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.230061852787 ONIOM: gridpoint 2 method: high system: model energy: -230.540475418330 ONIOM: gridpoint 3 method: low system: real energy: 0.240504453778 ONIOM: extrapolated energy = -230.530032817339 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=0.1057) and UGrDif(L=0.2486) is 77.70 degs Angle of Force (L=0.2108) and UGrDif(L=0.2486) is 30.36 degs Angle of Force (L=0.2108) and DerCp (L=0.1057) is 102.77 degs Conical Intersection: SCoef= 0.26948278 EDif= -0.03349748 (' Scaled Projected Gradient of iVec State. ') -0.0004036378 -0.0042442135 -0.0026162030 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029420995 0.0026838598 -0.0025600662 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0211654084 -0.0265355419 -0.0008930235 0.0195804305 -0.0047439839 0.0156833605 -0.0263471484 0.0343592087 -0.0106717261 -0.0131988275 0.0018534298 -0.0126189036 -0.0001324069 0.0005625636 -0.0000439505 0.0281336424 0.0329328161 0.0208087102 -0.0041469424 -0.0042828581 -0.0027958199 -0.0261288587 -0.0306085369 -0.0071713463 0.0000256213 -0.0010760611 0.0015028798 -0.0014893804 -0.0009006826 0.0013760887 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:01:15 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 0.000403638 0.004244213 0.002616203 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 -0.002942099 -0.002683860 0.002560066 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.021165408 0.026535542 0.000893024 32 6 -0.019580430 0.004743984 -0.015683360 33 6 0.026347148 -0.034359209 0.010671726 34 6 0.013198828 -0.001853430 0.012618904 35 1 0.000132407 -0.000562564 0.000043951 36 6 -0.028133642 -0.032932816 -0.020808710 37 1 0.004146942 0.004282858 0.002795820 38 6 0.026128859 0.030608537 0.007171346 39 1 -0.000025621 0.001076061 -0.001502880 40 1 0.001489380 0.000900683 -0.001376089 ------------------------------------------------------------------- Cartesian Forces: Max 0.034359209 RMS 0.008271355 Leave Link 716 at Mon Nov 16 12:01:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041523083 RMS 0.004102720 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 --- 0.00402 0.00533 0.00561 0.00594 0.00726 Eigenvalues --- 0.00852 0.01092 0.01283 0.01353 0.01760 Eigenvalues --- 0.01984 0.02105 0.02116 0.02299 0.02474 Eigenvalues --- 0.02884 0.03322 0.03495 0.03578 0.03633 Eigenvalues --- 0.03832 0.03991 0.04190 0.04534 0.04752 Eigenvalues --- 0.04847 0.04925 0.04959 0.04974 0.04981 Eigenvalues --- 0.05104 0.05498 0.05671 0.06059 0.06685 Eigenvalues --- 0.07031 0.07102 0.07596 0.07706 0.07824 Eigenvalues --- 0.08226 0.08260 0.08414 0.08458 0.08533 Eigenvalues --- 0.08600 0.08639 0.08668 0.08694 0.09302 Eigenvalues --- 0.10790 0.11904 0.12150 0.12281 0.12313 Eigenvalues --- 0.12392 0.12414 0.13242 0.13643 0.14881 Eigenvalues --- 0.15954 0.16012 0.16404 0.16459 0.17822 Eigenvalues --- 0.20568 0.20744 0.21520 0.21923 0.21936 Eigenvalues --- 0.23316 0.24185 0.25347 0.27298 0.29557 Eigenvalues --- 0.29895 0.30181 0.30346 0.30500 0.30584 Eigenvalues --- 0.30628 0.30739 0.30806 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33705 0.34783 0.35276 Eigenvalues --- 0.36482 0.36490 0.36522 0.36585 0.40459 Eigenvalues --- 0.42786 0.45648 0.80053 1.945711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 82.02 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.04952055 RMS(Int)= 0.00072796 Iteration 2 RMS(Cart)= 0.00171258 RMS(Int)= 0.00022180 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00022180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12401 -0.00001 0.00000 0.00000 0.00000 2.12400 R2 2.12562 0.00002 0.00000 0.00004 0.00004 2.12566 R3 2.87366 0.00057 0.00000 -0.00053 -0.00065 2.87301 R4 2.81809 -0.00122 0.00000 -0.00045 -0.00021 2.81789 R5 2.12047 0.00000 0.00000 -0.00003 -0.00003 2.12044 R6 2.12132 0.00000 0.00000 0.00002 0.00002 2.12133 R7 2.89715 -0.00002 0.00000 0.00461 0.00438 2.90154 R8 2.12132 0.00001 0.00000 0.00006 0.00006 2.12138 R9 2.11955 -0.00001 0.00000 -0.00001 -0.00001 2.11954 R10 2.88451 -0.00028 0.00000 0.00374 0.00347 2.88798 R11 2.11672 -0.00091 0.00000 0.00068 0.00112 2.11784 R12 2.11966 -0.00001 0.00000 -0.00005 -0.00005 2.11962 R13 2.87153 -0.00068 0.00000 -0.00003 0.00004 2.87156 R14 2.99899 -0.00097 0.00000 -0.00774 -0.00725 2.99174 R15 2.11921 0.00000 0.00000 -0.00001 -0.00001 2.11920 R16 2.12044 0.00002 0.00000 0.00008 0.00008 2.12052 R17 2.88692 -0.00011 0.00000 0.00089 0.00053 2.88746 R18 2.11933 0.00000 0.00000 0.00001 0.00001 2.11934 R19 2.11978 -0.00002 0.00000 -0.00005 -0.00005 2.11972 R20 2.88164 0.00004 0.00000 0.00097 0.00074 2.88238 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11993 0.00001 0.00000 0.00001 0.00001 2.11994 R23 2.87951 0.00032 0.00000 0.00103 0.00061 2.88012 R24 2.11966 0.00001 0.00000 0.00003 0.00003 2.11969 R25 2.12103 -0.00001 0.00000 0.00000 0.00000 2.12103 R26 2.88514 0.00009 0.00000 0.00102 0.00080 2.88595 R27 2.12045 0.00000 0.00000 -0.00004 -0.00004 2.12041 R28 2.12131 0.00001 0.00000 0.00002 0.00002 2.12134 R29 2.87906 0.00070 0.00000 0.00029 0.00023 2.87929 R30 2.12515 -0.00002 0.00000 -0.00007 -0.00007 2.12508 R31 2.12431 0.00001 0.00000 0.00006 0.00006 2.12437 R32 2.80932 -0.00084 0.00000 0.00049 0.00085 2.81017 R33 2.63052 0.00204 0.00000 0.00524 0.00542 2.63594 R34 2.89486 -0.03505 0.00000 -0.01710 -0.01723 2.87762 R35 2.67135 -0.02129 0.00000 -0.01505 -0.01477 2.65659 R36 2.02815 0.00046 0.00000 0.00030 0.00030 2.02844 R37 2.72820 0.01219 0.00000 -0.00863 -0.00853 2.71967 R38 2.03054 0.00036 0.00000 0.00007 0.00007 2.03061 R39 2.79272 -0.00457 0.00000 0.00538 0.00544 2.79816 R40 2.02909 0.00018 0.00000 0.00005 0.00005 2.02915 R41 2.85714 -0.04152 0.00000 -0.01829 -0.01830 2.83884 R42 2.03458 -0.00011 0.00000 -0.00079 -0.00079 2.03379 A1 1.89688 0.00022 0.00000 0.00361 0.00356 1.90044 A2 1.87070 -0.00065 0.00000 -0.00388 -0.00387 1.86684 A3 1.91840 -0.00065 0.00000 -0.00029 -0.00021 1.91819 A4 2.00016 -0.00015 0.00000 0.01532 0.01525 2.01541 A5 1.99346 -0.00025 0.00000 0.01043 0.01030 2.00375 A6 1.77830 0.00144 0.00000 -0.02744 -0.02749 1.75081 A7 1.89473 0.00044 0.00000 -0.00200 -0.00231 1.89242 A8 1.92856 -0.00028 0.00000 0.00688 0.00715 1.93571 A9 1.89411 -0.00029 0.00000 -0.01224 -0.01222 1.88188 A10 1.88846 -0.00005 0.00000 0.00258 0.00258 1.89103 A11 1.91410 -0.00020 0.00000 0.00086 0.00105 1.91515 A12 1.94336 0.00038 0.00000 0.00388 0.00364 1.94700 A13 1.87768 0.00000 0.00000 -0.00283 -0.00280 1.87488 A14 1.92097 0.00089 0.00000 -0.00260 -0.00291 1.91806 A15 1.99463 -0.00154 0.00000 0.01033 0.01077 2.00540 A16 1.86861 -0.00023 0.00000 -0.00096 -0.00090 1.86771 A17 1.87296 0.00077 0.00000 -0.00648 -0.00684 1.86612 A18 1.92359 0.00017 0.00000 0.00163 0.00172 1.92531 A19 1.91282 -0.00025 0.00000 0.00627 0.00623 1.91905 A20 1.92623 -0.00052 0.00000 0.00226 0.00274 1.92897 A21 1.98831 0.00170 0.00000 0.00105 0.00003 1.98834 A22 1.86580 0.00024 0.00000 0.00274 0.00257 1.86837 A23 1.83896 -0.00113 0.00000 -0.01388 -0.01332 1.82564 A24 1.92589 -0.00013 0.00000 0.00113 0.00132 1.92720 A25 1.89839 0.00093 0.00000 0.00017 0.00007 1.89846 A26 1.93538 0.00067 0.00000 0.00115 0.00103 1.93641 A27 1.94604 -0.00273 0.00000 -0.00285 -0.00248 1.94356 A28 1.86493 -0.00043 0.00000 0.00027 0.00032 1.86525 A29 1.90909 0.00092 0.00000 0.00043 0.00046 1.90955 A30 1.90808 0.00075 0.00000 0.00096 0.00071 1.90879 A31 1.90098 0.00042 0.00000 0.00113 0.00140 1.90238 A32 1.90394 0.00005 0.00000 -0.00085 -0.00056 1.90338 A33 1.97749 -0.00081 0.00000 0.00058 -0.00035 1.97715 A34 1.85519 -0.00012 0.00000 -0.00155 -0.00169 1.85350 A35 1.89233 0.00037 0.00000 0.00066 0.00094 1.89327 A36 1.92969 0.00014 0.00000 -0.00007 0.00020 1.92990 A37 1.91676 -0.00014 0.00000 -0.00097 -0.00108 1.91567 A38 1.89311 -0.00029 0.00000 -0.00052 -0.00043 1.89267 A39 1.98991 0.00073 0.00000 0.00314 0.00318 1.99309 A40 1.86292 0.00011 0.00000 -0.00023 -0.00022 1.86269 A41 1.89352 -0.00043 0.00000 -0.00170 -0.00171 1.89181 A42 1.90346 0.00000 0.00000 0.00010 0.00008 1.90354 A43 1.91206 0.00023 0.00000 0.00238 0.00243 1.91449 A44 1.89497 0.00030 0.00000 -0.00227 -0.00223 1.89275 A45 1.97214 -0.00093 0.00000 -0.00053 -0.00070 1.97144 A46 1.86800 -0.00014 0.00000 -0.00017 -0.00019 1.86780 A47 1.90230 0.00022 0.00000 0.00131 0.00146 1.90376 A48 1.91153 0.00036 0.00000 -0.00071 -0.00077 1.91075 A49 1.89008 -0.00081 0.00000 -0.00379 -0.00354 1.88654 A50 1.93679 -0.00020 0.00000 0.00545 0.00551 1.94230 A51 1.96903 0.00168 0.00000 -0.00458 -0.00518 1.96385 A52 1.87288 0.00026 0.00000 0.00074 0.00067 1.87354 A53 1.87428 -0.00043 0.00000 -0.00381 -0.00369 1.87058 A54 1.91700 -0.00057 0.00000 0.00574 0.00595 1.92295 A55 1.90775 -0.00085 0.00000 0.00182 0.00195 1.90970 A56 1.92425 0.00050 0.00000 0.00255 0.00217 1.92642 A57 1.86541 0.00058 0.00000 -0.01201 -0.01158 1.85383 A58 1.89092 0.00009 0.00000 0.00320 0.00325 1.89417 A59 1.94393 0.00024 0.00000 0.00433 0.00406 1.94799 A60 1.93169 -0.00056 0.00000 0.00005 0.00005 1.93174 A61 2.15246 0.00127 0.00000 0.00425 0.00470 2.15717 A62 2.09131 0.00253 0.00000 -0.00176 -0.00189 2.08942 A63 2.02452 -0.00356 0.00000 -0.00223 -0.00254 2.02198 A64 1.97707 0.00254 0.00000 0.00174 0.00171 1.97878 A65 2.15489 -0.00112 0.00000 -0.00127 -0.00126 2.15363 A66 2.15120 -0.00142 0.00000 -0.00043 -0.00042 2.15078 A67 2.05343 0.00218 0.00000 0.01428 0.01418 2.06761 A68 2.10146 -0.00209 0.00000 -0.00293 -0.00287 2.09859 A69 2.12392 0.00000 0.00000 -0.01194 -0.01192 2.11200 A70 2.04016 -0.00340 0.00000 -0.00703 -0.00714 2.03303 A71 2.14294 0.00256 0.00000 0.00724 0.00728 2.15022 A72 2.09828 0.00087 0.00000 -0.00025 -0.00019 2.09809 A73 1.47704 0.00060 0.00000 -0.00396 -0.00409 1.47295 A74 2.08728 0.00228 0.00000 0.01109 0.01097 2.09824 A75 2.05597 0.00091 0.00000 0.00913 0.00898 2.06495 A76 2.05000 0.00202 0.00000 0.00746 0.00803 2.05803 A77 2.13676 -0.00831 0.00000 -0.00296 -0.00402 2.13274 A78 2.09325 0.00631 0.00000 -0.00106 -0.00151 2.09175 D1 2.88532 -0.00012 0.00000 0.00004 0.00001 2.88533 D2 0.81697 -0.00017 0.00000 -0.00590 -0.00592 0.81105 D3 -1.31846 -0.00027 0.00000 -0.00707 -0.00692 -1.32537 D4 0.77892 0.00016 0.00000 -0.01143 -0.01146 0.76746 D5 -1.28943 0.00011 0.00000 -0.01737 -0.01740 -1.30682 D6 2.85833 0.00000 0.00000 -0.01853 -0.01839 2.83994 D7 -1.38315 -0.00045 0.00000 -0.01389 -0.01346 -1.39661 D8 2.83169 -0.00050 0.00000 -0.01984 -0.01939 2.81230 D9 0.69626 -0.00060 0.00000 -0.02100 -0.02039 0.67588 D10 0.17138 0.00001 0.00000 0.02958 0.02952 0.20090 D11 -3.05599 0.00059 0.00000 0.07583 0.07587 -2.98012 D12 2.30851 -0.00037 0.00000 0.04154 0.04150 2.35002 D13 -0.91886 0.00021 0.00000 0.08780 0.08785 -0.83100 D14 -1.80809 0.00030 0.00000 0.04741 0.04704 -1.76106 D15 1.24772 0.00088 0.00000 0.09367 0.09339 1.34111 D16 0.56356 -0.00051 0.00000 0.03048 0.03075 0.59431 D17 2.59378 -0.00031 0.00000 0.02635 0.02656 2.62035 D18 -1.51412 -0.00053 0.00000 0.03425 0.03471 -1.47941 D19 2.63075 -0.00026 0.00000 0.02136 0.02145 2.65220 D20 -1.62221 -0.00006 0.00000 0.01723 0.01727 -1.60494 D21 0.55307 -0.00028 0.00000 0.02512 0.02541 0.57848 D22 -1.56285 -0.00021 0.00000 0.02760 0.02769 -1.53516 D23 0.46738 -0.00001 0.00000 0.02347 0.02351 0.49089 D24 2.64266 -0.00023 0.00000 0.03136 0.03165 2.67431 D25 0.74353 -0.00040 0.00000 0.01495 0.01506 0.75858 D26 -1.30679 -0.00022 0.00000 0.00648 0.00647 -1.30032 D27 2.79865 -0.00092 0.00000 0.00237 0.00250 2.80114 D28 -1.33682 0.00001 0.00000 0.01668 0.01679 -1.32002 D29 2.89606 0.00019 0.00000 0.00821 0.00820 2.90426 D30 0.71830 -0.00051 0.00000 0.00410 0.00423 0.72254 D31 2.91741 -0.00024 0.00000 0.02062 0.02080 2.93821 D32 0.86710 -0.00007 0.00000 0.01215 0.01221 0.87931 D33 -1.31066 -0.00076 0.00000 0.00804 0.00824 -1.30241 D34 1.58188 0.00041 0.00000 -0.00959 -0.00948 1.57239 D35 -0.46402 -0.00002 0.00000 -0.01068 -0.01052 -0.47454 D36 -2.59463 0.00045 0.00000 -0.01073 -0.01042 -2.60506 D37 -2.60413 0.00031 0.00000 -0.01057 -0.01070 -2.61483 D38 1.63316 -0.00011 0.00000 -0.01166 -0.01173 1.62143 D39 -0.49745 0.00036 0.00000 -0.01172 -0.01164 -0.50909 D40 -0.59606 -0.00008 0.00000 -0.01430 -0.01421 -0.61027 D41 -2.64196 -0.00050 0.00000 -0.01539 -0.01524 -2.65720 D42 1.51062 -0.00003 0.00000 -0.01544 -0.01515 1.49547 D43 -2.62196 -0.00024 0.00000 -0.00028 -0.00043 -2.62239 D44 -0.60396 -0.00012 0.00000 -0.00198 -0.00198 -0.60594 D45 1.55367 -0.00047 0.00000 -0.00229 -0.00238 1.55129 D46 -0.52156 -0.00020 0.00000 -0.00160 -0.00162 -0.52318 D47 1.49644 -0.00009 0.00000 -0.00330 -0.00317 1.49327 D48 -2.62911 -0.00044 0.00000 -0.00362 -0.00357 -2.63268 D49 1.51494 0.00023 0.00000 -0.00049 -0.00056 1.51438 D50 -2.75024 0.00034 0.00000 -0.00219 -0.00212 -2.75235 D51 -0.59261 -0.00001 0.00000 -0.00250 -0.00251 -0.59512 D52 -0.47528 0.00038 0.00000 0.00870 0.00868 -0.46660 D53 1.55459 0.00027 0.00000 0.00760 0.00758 1.56216 D54 -2.60427 0.00054 0.00000 0.00943 0.00949 -2.59478 D55 -2.58772 0.00011 0.00000 0.00643 0.00648 -2.58124 D56 -0.55785 0.00000 0.00000 0.00533 0.00537 -0.55248 D57 1.56648 0.00027 0.00000 0.00717 0.00729 1.57376 D58 1.66817 -0.00003 0.00000 0.00795 0.00785 1.67602 D59 -2.58515 -0.00015 0.00000 0.00685 0.00675 -2.57840 D60 -0.46082 0.00012 0.00000 0.00869 0.00866 -0.45216 D61 -1.02078 -0.00009 0.00000 0.00408 0.00393 -1.01684 D62 1.01363 0.00004 0.00000 0.00391 0.00379 1.01742 D63 3.13782 0.00009 0.00000 0.00105 0.00078 3.13860 D64 3.12067 -0.00008 0.00000 0.00445 0.00444 3.12511 D65 -1.12810 0.00005 0.00000 0.00428 0.00429 -1.12381 D66 0.99608 0.00010 0.00000 0.00142 0.00128 0.99737 D67 1.09782 0.00003 0.00000 0.00560 0.00559 1.10341 D68 3.13223 0.00015 0.00000 0.00543 0.00545 3.13768 D69 -1.02677 0.00021 0.00000 0.00257 0.00244 -1.02433 D70 0.59743 -0.00001 0.00000 0.02150 0.02155 0.61898 D71 2.64878 -0.00030 0.00000 0.02323 0.02337 2.67215 D72 -1.47466 0.00005 0.00000 0.03153 0.03154 -1.44311 D73 -1.53264 0.00016 0.00000 0.01789 0.01786 -1.51478 D74 0.51871 -0.00013 0.00000 0.01961 0.01968 0.53839 D75 2.67846 0.00022 0.00000 0.02792 0.02786 2.70631 D76 2.71227 0.00001 0.00000 0.01775 0.01770 2.72996 D77 -1.51956 -0.00028 0.00000 0.01947 0.01951 -1.50005 D78 0.64018 0.00006 0.00000 0.02777 0.02769 0.66787 D79 2.80532 -0.00047 0.00000 -0.04767 -0.04744 2.75788 D80 -1.40110 -0.00058 0.00000 -0.04108 -0.04092 -1.44202 D81 0.69940 -0.00062 0.00000 -0.04683 -0.04661 0.65279 D82 0.72405 -0.00017 0.00000 -0.03775 -0.03764 0.68641 D83 2.80082 -0.00029 0.00000 -0.03116 -0.03112 2.76970 D84 -1.38187 -0.00033 0.00000 -0.03691 -0.03681 -1.41867 D85 -1.30723 0.00006 0.00000 -0.03954 -0.03950 -1.34673 D86 0.76954 -0.00005 0.00000 -0.03295 -0.03298 0.73655 D87 2.87004 -0.00009 0.00000 -0.03870 -0.03867 2.83137 D88 0.94470 -0.00048 0.00000 -0.01758 -0.01718 0.92752 D89 -2.00479 -0.00164 0.00000 -0.01898 -0.01864 -2.02343 D90 -1.13798 0.00006 0.00000 -0.01481 -0.01467 -1.15265 D91 2.19571 -0.00110 0.00000 -0.01622 -0.01613 2.17958 D92 3.04044 0.00016 0.00000 -0.02180 -0.02156 3.01888 D93 0.09094 -0.00100 0.00000 -0.02321 -0.02302 0.06792 D94 -3.02875 0.00121 0.00000 -0.02009 -0.02032 -3.04907 D95 0.10574 0.00145 0.00000 -0.01285 -0.01287 0.09287 D96 -0.07250 0.00293 0.00000 -0.01871 -0.01889 -0.09138 D97 3.06200 0.00316 0.00000 -0.01147 -0.01144 3.05056 D98 2.15213 0.00491 0.00000 0.02992 0.03012 2.18225 D99 -1.08805 0.00595 0.00000 0.02251 0.02272 -1.06533 D100 -0.81104 0.00337 0.00000 0.02792 0.02800 -0.78305 D101 2.23196 0.00441 0.00000 0.02051 0.02060 2.25256 D102 0.12986 0.00265 0.00000 -0.00541 -0.00521 0.12465 D103 -2.94724 0.00190 0.00000 -0.00463 -0.00439 -2.95163 D104 -3.00465 0.00241 0.00000 -0.01263 -0.01264 -3.01729 D105 0.20143 0.00166 0.00000 -0.01185 -0.01182 0.18961 D106 1.27228 -0.00055 0.00000 -0.00890 -0.00860 1.26368 D107 -2.93343 0.00135 0.00000 0.00171 0.00179 -2.93163 D108 -1.76938 -0.00148 0.00000 -0.00196 -0.00170 -1.77107 D109 0.30810 0.00042 0.00000 0.00866 0.00869 0.31680 D110 -2.58437 0.00221 0.00000 0.07245 0.07268 -2.51169 D111 0.64076 0.00239 0.00000 0.02751 0.02760 0.66837 D112 0.49448 0.00302 0.00000 0.07199 0.07219 0.56667 D113 -2.56357 0.00319 0.00000 0.02705 0.02711 -2.53646 D114 2.01520 0.00243 0.00000 -0.06107 -0.06126 1.95394 D115 -1.21423 0.00280 0.00000 -0.01331 -0.01358 -1.22781 D116 -0.09210 -0.00071 0.00000 -0.07347 -0.07346 -0.16556 D117 2.96166 -0.00034 0.00000 -0.02570 -0.02579 2.93586 Item Value Threshold Converged? Maximum Force 0.041523 0.000450 NO RMS Force 0.004103 0.000300 NO Maximum Displacement 0.271661 0.001800 NO RMS Displacement 0.049702 0.001200 NO Predicted change in Energy=-2.203816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:01:17 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 -0.265627 1.884462 2.014511 2 1 0 -0.428343 0.776499 1.918293 3 1 0 -0.981099 2.292385 2.780664 4 6 0 -0.395072 2.474576 0.619371 5 1 0 -0.507230 3.587044 0.713801 6 1 0 -1.302675 2.071040 0.096341 7 6 0 0.892163 2.146902 -0.150820 8 1 0 1.246505 1.140897 0.199315 9 1 0 0.668398 2.053137 -1.245880 10 6 0 2.043311 3.126768 0.073427 11 1 0 2.123968 3.379304 1.162333 12 1 0 1.854223 4.087424 -0.473832 13 6 0 3.408257 2.568010 -0.292352 14 1 0 3.616566 2.800474 -1.369469 15 1 0 3.424520 1.450554 -0.191314 16 6 0 4.508474 3.171637 0.579355 17 1 0 5.464884 3.197575 -0.005779 18 1 0 4.251382 4.239660 0.806207 19 6 0 4.751422 2.393333 1.868436 20 1 0 3.811785 1.853533 2.169528 21 1 0 5.525417 1.606552 1.667449 22 6 0 5.208562 3.253405 3.040682 23 1 0 6.155848 3.789381 2.769443 24 1 0 4.429423 4.038823 3.230009 25 6 0 5.439241 2.446898 4.316850 26 1 0 5.854387 1.445811 4.026113 27 1 0 6.196039 2.942929 4.981198 28 6 0 4.149743 2.192645 5.087611 29 1 0 4.284361 1.299248 5.757175 30 1 0 3.893349 3.081912 5.725749 31 6 0 3.094842 1.957584 4.066174 32 6 0 3.206164 1.014409 3.044551 33 6 0 1.927920 2.928859 3.948888 34 6 0 2.138185 1.052802 2.131187 35 1 0 4.025783 0.326138 2.962644 36 6 0 1.663799 3.532477 2.669376 37 1 0 1.262644 3.078324 4.779390 38 6 0 1.172845 2.164255 2.290328 39 1 0 1.973091 0.296053 1.387498 40 1 0 0.979942 4.359861 2.591563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123974 0.000000 3 H 1.124852 1.829518 0.000000 4 C 1.520330 2.138170 2.246732 0.000000 5 H 2.156155 3.058789 2.484475 1.122089 0.000000 6 H 2.188528 2.399959 2.712562 1.122562 1.819961 7 C 2.469415 2.811222 3.481936 1.535428 2.186293 8 H 2.476766 2.427506 3.598820 2.156368 3.053509 9 H 3.395733 3.583941 4.357882 2.188090 2.752330 10 C 3.262257 3.877675 4.143957 2.582464 2.669680 11 H 2.944643 3.722951 3.666310 2.731099 2.677226 12 H 3.941910 4.679166 4.674715 2.975853 2.690225 13 C 4.391615 4.776606 5.365244 3.912197 4.169150 14 H 5.230853 5.591703 6.214522 4.489425 4.686619 15 H 4.321010 4.444024 5.380596 4.036721 4.565357 16 C 5.148643 5.648150 5.979486 4.953004 5.034672 17 H 6.216478 6.655358 7.080560 5.937392 6.027904 18 H 5.235487 5.927060 5.921927 4.973928 4.804043 19 C 5.044905 5.426472 5.805527 5.296524 5.514666 20 H 4.080475 4.381987 4.851579 4.526182 4.876278 21 H 5.808087 6.016574 6.636593 6.074876 6.420640 22 C 5.735310 6.258556 6.269216 6.153864 6.180289 23 H 6.740473 7.290643 7.292266 7.018979 6.975902 24 H 5.306807 5.996770 5.703131 5.704213 5.559312 25 C 6.177591 6.555292 6.603372 6.907339 7.045737 26 H 6.457053 6.660599 6.999408 7.191661 7.485083 27 H 7.188513 7.612965 7.535043 7.917552 7.972413 28 C 5.388359 5.745339 5.626499 6.379655 6.539263 29 H 5.920507 6.100808 6.129520 7.048086 7.323181 30 H 5.701251 6.203924 5.749533 6.695858 6.688788 31 C 3.937946 4.291990 4.286948 4.932264 5.183480 32 C 3.724421 3.812440 4.385891 4.580664 5.083320 33 C 3.105516 3.782585 3.198787 4.085137 4.102311 34 C 2.546288 2.590122 3.418818 3.274815 3.928051 35 H 4.662996 4.597035 5.382204 5.445243 6.019884 36 C 2.620589 3.540706 2.923303 3.092026 2.922433 37 H 3.377199 4.042736 3.105960 4.518660 4.463212 38 C 1.491161 2.151297 2.212763 2.312306 2.707844 39 H 2.815679 2.505884 3.827988 3.308198 4.175701 40 H 2.830553 3.908585 2.855853 3.055242 2.516925 6 7 8 9 10 6 H 0.000000 7 C 2.210013 0.000000 8 H 2.715527 1.122586 0.000000 9 H 2.384744 1.121614 1.804156 0.000000 10 C 3.508661 1.528255 2.143461 2.187153 0.000000 11 H 3.819657 2.181864 2.589944 3.110770 1.120713 12 H 3.789051 2.189868 3.082932 2.478016 1.121654 13 C 4.752993 2.555013 2.636581 2.946378 1.519567 14 H 5.184554 3.055263 3.291271 3.043926 2.159525 15 H 4.776413 2.626666 2.234329 3.011881 2.188040 16 C 5.934144 3.828960 3.861187 4.396442 2.516943 17 H 6.861440 4.694116 4.697521 5.084670 3.423223 18 H 6.004529 4.071841 4.358891 4.672228 2.578968 19 C 6.316350 4.362569 4.079093 5.146434 3.330744 20 H 5.522962 3.740892 3.312136 4.646045 3.023618 21 H 7.021892 5.006508 4.547673 5.681334 4.120319 22 C 7.243158 5.480998 5.313563 6.358329 4.340445 23 H 8.107264 6.239556 6.141797 7.017797 4.961907 24 H 6.822682 5.246101 5.264413 6.174289 4.060713 25 C 7.962876 6.381692 6.019864 7.338935 5.477336 26 H 8.188868 6.523954 5.997494 7.420057 5.742268 27 H 8.991814 7.423097 7.114183 8.373951 6.431576 28 C 7.392998 6.168880 5.781903 7.228578 5.518305 29 H 7.990974 6.865124 6.335886 7.917469 6.377078 30 H 7.727274 6.664491 6.427659 7.749987 5.947555 31 C 5.925419 4.761373 4.363017 5.840777 4.291239 32 C 5.489812 4.104576 3.457113 5.091858 3.826469 33 C 5.100462 4.300216 4.209564 5.416540 3.882227 34 C 4.125157 2.820848 2.129550 3.816481 2.923134 35 H 6.297050 4.777909 4.003024 5.653869 4.485677 36 C 4.190021 3.235544 3.463378 4.302150 2.654728 37 H 5.433822 5.031081 4.973024 6.140685 4.770521 38 C 3.309148 2.457293 2.329167 3.573735 2.568812 39 H 3.943134 2.638271 1.628946 3.424069 3.121644 40 H 4.083524 3.524990 4.019407 4.488206 2.998713 11 12 13 14 15 11 H 0.000000 12 H 1.803118 0.000000 13 C 2.103260 2.180958 0.000000 14 H 2.995482 2.358869 1.121434 0.000000 15 H 2.691444 3.082002 1.122132 1.802002 0.000000 16 C 2.463505 2.998819 1.527977 2.175126 2.175088 17 H 3.543900 3.748037 2.169836 2.331013 2.692506 18 H 2.322268 2.721773 2.170738 2.684738 3.075363 19 C 2.893827 4.092668 2.550217 3.455097 2.625276 20 H 2.488201 3.976138 2.595027 3.668693 2.426096 21 H 3.868804 4.921126 3.040984 3.780480 2.809466 22 C 3.613691 4.929401 3.849673 4.710524 4.108391 23 H 4.359704 5.395521 4.291339 4.955450 4.657934 24 H 3.166287 4.511370 3.951341 4.832127 4.406180 25 C 4.670267 6.204379 5.038284 5.981755 5.037395 26 H 5.084845 6.574872 5.088420 5.996270 4.867337 27 H 5.599635 7.065309 5.976840 6.856016 6.055030 28 C 4.573809 6.307873 5.443776 6.507505 5.379935 29 H 5.486939 7.246030 6.242923 7.313596 6.012216 30 H 4.903460 6.603326 6.059451 7.106190 6.155711 31 C 3.375822 5.165947 4.412210 5.525294 4.300229 32 C 3.210392 4.863146 3.686386 4.779334 3.272419 33 C 2.829527 4.572545 4.506631 5.581481 4.643972 34 C 2.520216 4.009450 3.127696 4.182650 2.684563 35 H 4.022417 5.538259 4.000290 5.005696 3.401952 36 C 1.583160 3.197497 3.570037 4.545481 3.951973 37 H 3.730357 5.381876 5.530519 6.589887 5.659615 38 C 1.911375 3.435614 3.439524 4.446422 3.426071 39 H 3.095141 4.225302 3.169131 4.071118 2.435605 40 H 2.076773 3.199255 4.174255 5.007319 4.710036 16 17 18 19 20 16 C 0.000000 17 H 1.121506 0.000000 18 H 1.121709 1.793837 0.000000 19 C 1.525291 2.160676 2.187989 0.000000 20 H 2.179776 3.044856 2.783072 1.124703 0.000000 21 H 2.160466 2.309700 3.049288 1.121824 1.802669 22 C 2.560263 3.057736 2.623313 1.524094 2.160911 23 H 2.809259 2.920535 2.772009 2.175587 3.098715 24 H 2.790024 3.500029 2.438616 2.159908 2.506310 25 C 3.919241 4.387402 4.116991 2.543756 2.758929 26 H 4.082903 4.413224 4.554449 2.601903 2.790228 27 H 4.719789 5.046719 4.784741 3.475379 3.844079 28 C 4.627255 5.355568 4.746685 3.281064 2.957097 29 H 5.510525 6.181336 5.758401 4.066627 3.660843 30 H 5.183802 5.944201 5.066603 4.011146 3.763280 31 C 3.953503 4.871907 4.144012 2.786429 2.030296 32 C 3.525171 4.378646 4.062623 2.381700 1.355202 33 C 4.251112 5.312412 4.122271 3.547849 2.805601 34 C 3.537784 4.498178 4.046880 2.948740 1.855688 35 H 3.742982 4.373522 4.474010 2.448905 1.734290 36 C 3.548319 4.660136 3.266051 3.387118 2.771741 37 H 5.308899 6.369528 5.105627 4.595044 3.848326 38 C 3.881838 4.976089 3.998414 3.610635 2.659915 39 H 3.917939 4.748966 4.591355 3.514115 2.533399 40 H 4.232186 5.311478 3.728842 4.314419 3.805145 21 22 23 24 25 21 H 0.000000 22 C 2.167555 0.000000 23 H 2.525189 1.121691 0.000000 24 H 3.091721 1.122401 1.804130 0.000000 25 C 2.780816 1.527177 2.170312 2.176047 0.000000 26 H 2.386913 2.157674 2.676269 3.063987 1.122074 27 H 3.635460 2.199343 2.368535 2.718194 1.122563 28 C 3.732760 2.536972 3.456577 2.633871 1.523655 29 H 4.284917 3.471629 4.316221 3.729997 2.173795 30 H 4.616290 2.994792 3.789348 2.726128 2.185868 31 C 3.432900 2.683021 3.795623 2.609949 2.408003 32 C 2.761517 3.003783 4.059161 3.267696 2.942347 33 C 4.460431 3.419471 4.472914 2.829545 3.563293 34 C 3.463385 3.885493 4.902841 3.920906 4.197333 35 H 2.359214 3.158155 4.070449 3.744120 2.886063 36 C 4.430027 3.575066 4.500502 2.866945 4.259885 37 H 5.479190 4.315556 5.337502 3.653987 4.249306 38 C 4.432144 4.246916 5.263165 3.873281 4.731683 39 H 3.796683 4.684786 5.622150 4.841151 5.022095 40 H 5.394075 4.393994 5.210287 3.522726 5.149893 26 27 28 29 30 26 H 0.000000 27 H 1.808390 0.000000 28 C 2.142511 2.182104 0.000000 29 H 2.341589 2.637866 1.124543 0.000000 30 H 3.067777 2.424057 1.124168 1.825313 0.000000 31 C 2.806886 3.380178 1.487079 2.169757 2.157758 32 C 2.857036 4.050820 2.540212 2.932911 3.454796 33 C 4.197921 4.391207 2.602921 3.387971 2.653973 34 C 4.189912 5.306724 3.753139 4.220734 4.485395 35 H 2.393413 3.953753 2.831025 2.970389 3.904687 36 C 4.874007 5.121845 3.717920 4.624842 3.809898 37 H 4.931189 4.939377 3.035583 3.640323 2.795750 38 C 5.044398 5.751487 4.085036 4.738016 4.477205 39 H 4.832049 6.144422 4.693156 5.044051 5.501711 40 H 5.857460 5.909799 4.579817 5.505238 4.465896 31 32 33 34 35 31 C 0.000000 32 C 1.394878 0.000000 33 C 1.522773 2.473228 0.000000 34 C 2.340512 1.405805 2.620656 0.000000 35 H 2.178542 1.073406 3.485378 2.186867 0.000000 36 C 2.545431 2.976628 1.439190 2.581372 3.993192 37 H 2.263114 3.323655 1.074553 3.447069 4.302328 38 C 2.624960 2.454667 1.976254 1.480721 3.459760 39 H 3.345790 2.186854 3.673476 1.073778 2.587573 40 H 3.523949 4.043923 2.188324 3.534135 5.068113 36 37 38 39 40 36 C 0.000000 37 H 2.195299 0.000000 38 C 1.502247 2.653114 0.000000 39 H 3.494755 4.444175 2.223887 0.000000 40 H 1.076234 2.551244 2.224554 4.353234 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): 0.9092678 0.4849415 0.3717034 Leave Link 202 at Mon Nov 16 12:01:18 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 Mon Nov 16 12:01:18 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= 579.163333863 ECS= 6.534681375 EG= 0.757307571 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 586.455322809 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 673.8951743174 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 Mon Nov 16 12:01:18 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 Mon Nov 16 12:01:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:01:19 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 Mon Nov 16 12:01:19 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= 0.295907433128150 DIIS: error= 6.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.295907433128150 IErMin= 1 ErrMin= 6.07D-03 ErrMax= 6.07D-03 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-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=1.13D-03 MaxDP=1.92D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.286361462431842 Delta-E= -0.009545970696 Rises=F Damp=F DIIS: error= 2.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.286361462431842 IErMin= 2 ErrMin= 2.79D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: -0.524D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.98D-04 MaxDP=1.42D-02 DE=-9.55D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.284047392592697 Delta-E= -0.002314069839 Rises=F Damp=F DIIS: error= 6.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.284047392592697 IErMin= 3 ErrMin= 6.31D-04 ErrMax= 6.31D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 Coeff-Com: 0.204D+00-0.742D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.202D+00-0.738D+00 0.154D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=4.48D-03 DE=-2.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.283872990464374 Delta-E= -0.000174402128 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.283872990464374 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.760D-01 0.293D+00-0.748D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D-01 0.293D+00-0.748D+00 0.153D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=1.40D-03 DE=-1.74D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.283854294612183 Delta-E= -0.000018695852 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.283854294612183 IErMin= 5 ErrMin= 6.39D-05 ErrMax= 6.39D-05 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-02-0.179D-01 0.942D-01-0.625D+00 0.155D+01 Coeff: 0.332D-02-0.179D-01 0.942D-01-0.625D+00 0.155D+01 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=1.06D-03 DE=-1.87D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.283847970854595 Delta-E= -0.000006323758 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.283847970854595 IErMin= 6 ErrMin= 3.84D-05 ErrMax= 3.84D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.487D-01 0.102D+00-0.499D-02-0.752D+00 0.169D+01 Coeff: 0.133D-01-0.487D-01 0.102D+00-0.499D-02-0.752D+00 0.169D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=7.40D-04 DE=-6.32D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.283844816353280 Delta-E= -0.000003154501 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.283844816353280 IErMin= 7 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.537D-02 0.106D-01-0.232D-02 0.148D-01-0.626D+00 Coeff-Com: 0.161D+01 Coeff: 0.151D-02-0.537D-02 0.106D-01-0.232D-02 0.148D-01-0.626D+00 Coeff: 0.161D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=6.34D-04 DE=-3.15D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.283843089585957 Delta-E= -0.000001726767 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.283843089585957 IErMin= 8 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 3.96D-08 BMatP= 6.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-02-0.143D-01 0.352D-01-0.864D-01 0.180D+00-0.306D+00 Coeff-Com: -0.252D+00 0.144D+01 Coeff: 0.382D-02-0.143D-01 0.352D-01-0.864D-01 0.180D+00-0.306D+00 Coeff: -0.252D+00 0.144D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=5.00D-04 DE=-1.73D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.283842128508354 Delta-E= -0.000000961078 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.283842128508354 IErMin= 9 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 3.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.934D-02 0.242D-01-0.673D-01 0.142D+00-0.773D-01 Coeff-Com: -0.313D+00-0.188D+00 0.149D+01 Coeff: 0.244D-02-0.934D-02 0.242D-01-0.673D-01 0.142D+00-0.773D-01 Coeff: -0.313D+00-0.188D+00 0.149D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.55D-04 DE=-9.61D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.283841530344603 Delta-E= -0.000000598164 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.283841530344603 IErMin=10 ErrMin= 8.73D-06 ErrMax= 8.73D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.109D-01 0.274D-01-0.662D-01 0.970D-01-0.979D-03 Coeff-Com: -0.559D-01-0.383D+00 0.860D-01 0.130D+01 Coeff: 0.284D-02-0.109D-01 0.274D-01-0.662D-01 0.970D-01-0.979D-03 Coeff: -0.559D-01-0.383D+00 0.860D-01 0.130D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.24D-04 DE=-5.98D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.283841256027813 Delta-E= -0.000000274317 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.283841256027813 IErMin=11 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.597D-02 0.143D-01-0.299D-01 0.362D-01-0.192D-02 Coeff-Com: 0.165D-01-0.274D-01-0.325D+00 0.229D-01 0.130D+01 Coeff: 0.161D-02-0.597D-02 0.143D-01-0.299D-01 0.362D-01-0.192D-02 Coeff: 0.165D-01-0.274D-01-0.325D+00 0.229D-01 0.130D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.17D-04 DE=-2.74D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.283841155736809 Delta-E= -0.000000100291 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.283841155736809 IErMin=12 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-03-0.218D-02 0.474D-02-0.876D-02 0.990D-02-0.235D-02 Coeff-Com: 0.132D-01-0.333D-01 0.834D-01-0.328D+00 0.772D-02 0.126D+01 Coeff: 0.608D-03-0.218D-02 0.474D-02-0.876D-02 0.990D-02-0.235D-02 Coeff: 0.132D-01-0.333D-01 0.834D-01-0.328D+00 0.772D-02 0.126D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.08D-04 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.283841133300825 Delta-E= -0.000000022436 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.283841133300825 IErMin=13 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.612D-03 0.134D-02-0.363D-02 0.682D-02-0.872D-02 Coeff-Com: 0.847D-02 0.873D-02-0.304D-02 0.142D-01-0.177D+00-0.368D-01 Coeff-Com: 0.119D+01 Coeff: 0.170D-03-0.612D-03 0.134D-02-0.363D-02 0.682D-02-0.872D-02 Coeff: 0.847D-02 0.873D-02-0.304D-02 0.142D-01-0.177D+00-0.368D-01 Coeff: 0.119D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=3.25D-05 DE=-2.24D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.283841130797214 Delta-E= -0.000000002504 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.283841130797214 IErMin=14 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-04-0.134D-03 0.324D-03 0.448D-05-0.193D-02 0.238D-02 Coeff-Com: -0.829D-03 0.105D-02 0.963D-02-0.111D-01 0.309D-01-0.692D-01 Coeff-Com: -0.195D+00 0.123D+01 Coeff: 0.354D-04-0.134D-03 0.324D-03 0.448D-05-0.193D-02 0.238D-02 Coeff: -0.829D-03 0.105D-02 0.963D-02-0.111D-01 0.309D-01-0.692D-01 Coeff: -0.195D+00 0.123D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=4.70D-06 DE=-2.50D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.283841130583369 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.283841130583369 IErMin=15 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.535D-04 0.126D-03-0.398D-03 0.955D-03-0.170D-02 Coeff-Com: 0.118D-02 0.478D-03-0.111D-02 0.391D-02-0.586D-02 0.178D-01 Coeff-Com: 0.287D-01-0.411D+00 0.137D+01 Coeff: 0.143D-04-0.535D-04 0.126D-03-0.398D-03 0.955D-03-0.170D-02 Coeff: 0.118D-02 0.478D-03-0.111D-02 0.391D-02-0.586D-02 0.178D-01 Coeff: 0.287D-01-0.411D+00 0.137D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.95D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.283841130542214 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.283841130542214 IErMin=16 ErrMin= 7.95D-08 ErrMax= 7.95D-08 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-05-0.197D-04 0.468D-04-0.775D-04 0.137D-03-0.508D-04 Coeff-Com: -0.154D-03 0.110D-03 0.153D-03-0.105D-02 0.149D-02-0.609D-02 Coeff-Com: -0.854D-02 0.108D+00-0.612D+00 0.152D+01 Coeff: 0.503D-05-0.197D-04 0.468D-04-0.775D-04 0.137D-03-0.508D-04 Coeff: -0.154D-03 0.110D-03 0.153D-03-0.105D-02 0.149D-02-0.609D-02 Coeff: -0.854D-02 0.108D+00-0.612D+00 0.152D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=9.77D-07 DE=-4.12D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.283841130530504 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.283841130530504 IErMin=17 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 9.72D-14 BMatP= 7.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-05-0.532D-05 0.146D-04-0.376D-04 0.324D-04 0.224D-04 Coeff-Com: -0.388D-04-0.532D-04 0.140D-03 0.185D-04-0.219D-03 0.350D-03 Coeff-Com: 0.698D-03-0.367D-02 0.649D-01-0.535D+00 0.147D+01 Coeff: 0.138D-05-0.532D-05 0.146D-04-0.376D-04 0.324D-04 0.224D-04 Coeff: -0.388D-04-0.532D-04 0.140D-03 0.185D-04-0.219D-03 0.350D-03 Coeff: 0.698D-03-0.367D-02 0.649D-01-0.535D+00 0.147D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=5.43D-07 DE=-1.17D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.283841130534256 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.283841130530504 IErMin=18 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 9.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.31D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.32D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.940D-05 0.531D-04-0.824D-04 0.374D-04 0.145D-04-0.609D-04 Coeff-Com: -0.646D-04 0.840D-04-0.743D-04-0.105D-03 0.187D-02-0.223D-01 Coeff-Com: 0.221D+00-0.883D+00 0.168D+01 Coeff: -0.940D-05 0.531D-04-0.824D-04 0.374D-04 0.145D-04-0.609D-04 Coeff: -0.646D-04 0.840D-04-0.743D-04-0.105D-03 0.187D-02-0.223D-01 Coeff: 0.221D+00-0.883D+00 0.168D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.42D-07 DE= 3.75D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.283841130534029 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.17D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=14 EnMin= 0.283841130530504 IErMin=16 ErrMin= 3.17D-09 ErrMax= 3.17D-09 EMaxC= 1.00D-01 BMatC= 1.24D-15 BMatP= 1.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.19D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.442D-05 0.624D-05-0.703D-06-0.935D-05 0.254D-04 0.239D-04 Coeff-Com: 0.121D-05 0.511D-05-0.996D-05-0.699D-03 0.473D-02-0.416D-01 Coeff-Com: 0.194D+00-0.606D+00 0.145D+01 Coeff: -0.442D-05 0.624D-05-0.703D-06-0.935D-05 0.254D-04 0.239D-04 Coeff: 0.121D-05 0.511D-05-0.996D-05-0.699D-03 0.473D-02-0.416D-01 Coeff: 0.194D+00-0.606D+00 0.145D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=5.84D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=2.90D-09 MaxDP=5.84D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.283841130534 A.U. after 20 cycles Convg = 0.2899D-08 -V/T = 1.0020 KE=-1.440951974115D+02 PE=-1.144288263273D+03 EE= 6.147721274974D+02 Leave Link 502 at Mon Nov 16 12:01:19 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 Mon Nov 16 12:01:19 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 Mon Nov 16 12:01:20 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 201.5448787542 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 Mon Nov 16 12:01:20 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 1.984D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:01:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:01:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.882882301921 Leave Link 401 at Mon Nov 16 12:01:22 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 Mon Nov 16 12:01:23 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 -0.000958 CU -0.000946 UV -0.001080 TOTAL -230.540623 ITN= 1 MaxIt= 64 E= -230.5376399885 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5413269847 DE=-3.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5419365604 DE=-6.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5420336403 DE=-9.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5420630684 DE=-2.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5420709919 DE=-7.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5420737736 DE=-2.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5420748589 DE=-1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5420754533 DE=-5.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5420758455 DE=-3.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5420761533 DE=-3.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5420763971 DE=-2.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5420765927 DE=-1.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5420767458 DE=-1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5420768639 DE=-1.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5420769534 DE=-8.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5420770201 DE=-6.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5420770694 DE=-4.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5420771053 DE=-3.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5420771313 DE=-2.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5420771499 DE=-1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5420771632 DE=-1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5420771727 DE=-9.46D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5723085174 ( 9) 0.6904231 ( 1)-0.5167390 ( 22) 0.2339044 ( 20) 0.1799744 ( 64)-0.1305969 ( 14) 0.1281242 ( 6)-0.1058135 ( 2) 0.1056819 ( 23)-0.0956643 ( 4) 0.0933248 ( 5) 0.0842651 ( 11) 0.0806494 ( 47)-0.0724620 ( 7)-0.0722457 ( 152)-0.0705529 ( 78) 0.0702636 ( 38)-0.0688560 ( 13)-0.0673208 ( 21) 0.0611705 ( 131)-0.0557719 ( 68) 0.0517023 ( 53)-0.0516926 ( 31) 0.0482939 ( 101) 0.0466692 ( 48)-0.0406435 ( 106)-0.0393320 ( 28)-0.0355581 ( 69) 0.0351094 ( 109) 0.0336521 ( 108)-0.0335988 ( 45)-0.0335956 ( 19) 0.0335260 ( 26) 0.0334416 ( 96) 0.0321321 ( 73) 0.0319556 ( 67)-0.0318259 ( 37) 0.0308139 ( 36) 0.0293840 ( 58) 0.0289189 ( 166)-0.0257502 ( 3) 0.0255540 ( 125)-0.0245328 ( 105) 0.0242492 ( 52) 0.0242230 ( 168)-0.0241375 ( 81) 0.0240372 ( 66) 0.0239845 ( 77)-0.0238679 ( 128) 0.0230964 ( 49)-0.0215476 ( ( 2) EIGENVALUE -230.5420771794 ( 1) 0.6450525 ( 9) 0.5040806 ( 5)-0.2252747 ( 14)-0.2191416 ( 13) 0.2040496 ( 4)-0.1667099 ( 20) 0.1571444 ( 11)-0.1441927 ( 47) 0.0967542 ( 22) 0.0892879 ( 64)-0.0849938 ( 17) 0.0784486 ( 23)-0.0761363 ( 52)-0.0758168 ( 30)-0.0669277 ( 37)-0.0575520 ( 41)-0.0570252 ( 101)-0.0569753 ( 7)-0.0543830 ( 38)-0.0533101 ( 152)-0.0520485 ( 69)-0.0514971 ( 78) 0.0500453 ( 28) 0.0481679 ( 32)-0.0466805 ( 67) 0.0445875 ( 58)-0.0422232 ( 6)-0.0421553 ( 131)-0.0406956 ( 53)-0.0400110 ( 68) 0.0397188 ( 88)-0.0388642 ( 57)-0.0374241 ( 73)-0.0369918 ( 125) 0.0360287 ( 65)-0.0348617 ( 59) 0.0348544 ( 80)-0.0317505 ( 49) 0.0303165 ( 106)-0.0300162 ( 21) 0.0289831 ( 160)-0.0279824 ( 24) 0.0262601 ( 123)-0.0260486 ( 91) 0.0241387 ( 96) 0.0234837 ( 137) 0.0227141 ( 162) 0.0223817 ( 158) 0.0222386 ( 55)-0.0221598 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192043D+01 2 -0.129806D-01 0.147364D+01 3 0.235834D-02 -0.189251D+00 0.171956D+01 4 0.429666D-01 0.122842D+00 0.260754D+00 0.224066D+00 5 0.370771D-01 -0.883535D+00 -0.214104D+00 -0.175357D+00 0.575724D+00 6 0.515944D-03 -0.830230D-01 0.188938D-01 -0.268927D-02 0.243802D-01 6 6 0.865870D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192013D+01 2 0.129804D-01 0.126643D+01 3 -0.235838D-02 0.189251D+00 0.180061D+01 4 -0.429665D-01 -0.122842D+00 -0.260754D+00 0.164303D+00 5 -0.370771D-01 0.883535D+00 0.214104D+00 0.175357D+00 0.760341D+00 6 -0.515958D-03 0.830229D-01 -0.188937D-01 0.268941D-02 -0.243801D-01 6 6 0.881811D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192028D+01 2 -0.123290D-06 0.137003D+01 3 -0.225804D-07 -0.368057D-07 0.176009D+01 4 0.155938D-07 0.335722D-07 -0.135723D-06 0.194184D+00 5 -0.264319D-07 -0.212904D-06 0.548054D-07 0.762326D-07 0.668032D+00 6 -0.711582D-08 -0.363244D-07 0.663808D-07 0.720399D-07 0.293532D-07 6 6 0.873840D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:06:54 2009, MaxMem= 104857600 cpu: 328.4 (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 Mon Nov 16 12:06:55 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 Mon Nov 16 12:06:55 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= -0.0302313 Derivative Coupling 0.0016169856 0.0044354428 -0.0117033058 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021745721 0.0005328328 0.0014965048 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0017508151 -0.0151767002 -0.0118888865 0.0124801768 0.0175679882 0.0166292339 0.0176886817 0.0325484501 0.0020078704 -0.0362477201 0.0198358982 -0.0074700977 0.0003859562 0.0002560027 0.0003677013 -0.0130487811 -0.0222735010 0.0460039858 0.0064619812 0.0099571599 0.0058668175 0.0211340943 -0.0435199478 -0.0491858768 -0.0053005864 -0.0045477462 0.0058291533 -0.0012454011 0.0003841203 0.0020468999 Unscaled Gradient Difference 0.0020399855 0.0035355217 0.0154234388 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091343420 0.0125821830 -0.0119073735 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0420340344 -0.0586538579 -0.0391314840 0.0269158364 0.0200167296 0.0665322171 -0.1144924044 0.0157099713 -0.0784871297 -0.0617478633 0.0273663378 -0.0311805777 0.0012881407 0.0015199577 0.0004391990 0.0654173022 0.0717511532 0.0484924732 -0.0056372051 -0.0107629691 0.0024194014 0.0358559240 -0.0776805218 0.0174353033 -0.0022018585 -0.0061707239 0.0055010358 0.0013937662 0.0007862185 0.0044634962 Gradient of iOther State -0.0030761362 -0.0102541134 0.0018804087 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0023489263 -0.0007338151 0.0004965423 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0032169049 0.0086231270 0.0238968362 -0.0056505248 -0.0257663427 -0.0262336644 0.0048084622 0.0017418038 0.0162384890 0.0444037050 -0.0264447696 0.0074700201 -0.0010193869 -0.0002458012 -0.0006450869 0.0107892780 0.0170448282 -0.0309923054 -0.0072404755 -0.0082801883 -0.0090797786 -0.0527252118 0.0407338743 0.0252867827 0.0048936850 0.0050496919 -0.0055869969 -0.0007492260 -0.0014682948 -0.0027312467 Gradient of iVec State. -0.0010361507 -0.0067185917 0.0173038475 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0114832683 0.0118483679 -0.0114108313 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0452509393 -0.0500307309 -0.0152346478 0.0212653115 -0.0057496132 0.0402985526 -0.1096839422 0.0174517751 -0.0622486407 -0.0173441584 0.0009215682 -0.0237105576 0.0002687537 0.0012741565 -0.0002058879 0.0762065801 0.0887959814 0.0175001678 -0.0128776805 -0.0190431574 -0.0066603772 -0.0168692878 -0.0369466475 0.0427220860 0.0026918265 -0.0011210320 -0.0000859611 0.0006445402 -0.0006820763 0.0017322495 The angle between DerCp and UGrDif has cos= 0.273 and it is: 1.295 rad or : 74.18 degrees. The length**2 of DerCp is:0.0122 and GrDif is:0.0576 But the length of DerCp is:0.1106 and GrDif is:0.2401 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1106) and UGrDif(L=0.2401) is 74.18 degs Angle of Force (L=0.2068) and UGrDif(L=0.2401) is 26.99 degs Angle of Force (L=0.2068) and DerCp (L=0.1106) is 96.48 degs Projected Gradient of iVec State. -0.0016238041 -0.0065630322 -0.0043420954 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020833524 0.0014369004 -0.0001193509 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0079302933 -0.0106212263 0.0097898765 0.0071459589 -0.0102922996 -0.0048257055 0.0012585304 0.0273738212 0.0065307338 0.0095712234 -0.0082960480 -0.0023305037 -0.0005588963 0.0001541983 -0.0003183359 0.0107024863 0.0112260290 0.0089709305 -0.0033956994 -0.0026508882 -0.0045182183 -0.0324370005 -0.0015904879 -0.0075971376 0.0007701118 0.0009034693 -0.0006146829 -0.0014465562 -0.0010804360 -0.0006255106 Projected Ivec Gradient: RMS= 0.00497 MAX= 0.03244 Leave Link 1003 at Mon Nov 16 12:08:17 2009, MaxMem= 104857600 cpu: 82.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.109683942 RMS 0.018879935 Leave Link 716 at Mon Nov 16 12:08:18 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 Mon Nov 16 12:08:18 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= 85.789732802 ECS= 2.133692790 EG= 0.231039550 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.154465142 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 119.4388869765 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 Mon Nov 16 12:08:22 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 Mon Nov 16 12:08:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:08:22 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. Leave Link 401 at Mon Nov 16 12:08:22 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= 0.237394349614178 DIIS: error= 5.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.237394349614178 IErMin= 1 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-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=2.44D-03 MaxDP=1.81D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.232511609437523 Delta-E= -0.004882740177 Rises=F Damp=F DIIS: error= 2.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.232511609437523 IErMin= 2 ErrMin= 2.71D-03 ErrMax= 2.71D-03 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.71D-02 Coeff-Com: -0.669D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.651D+00 0.165D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=1.50D-02 DE=-4.88D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.231058876116549 Delta-E= -0.001452733321 Rises=F Damp=F DIIS: error= 4.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.231058876116549 IErMin= 3 ErrMin= 4.64D-04 ErrMax= 4.64D-04 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 Coeff-Com: 0.263D+00-0.791D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D+00-0.787D+00 0.153D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=5.06D-04 MaxDP=3.56D-03 DE=-1.45D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.230987699257085 Delta-E= -0.000071176859 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.230987699257085 IErMin= 4 ErrMin= 7.91D-05 ErrMax= 7.91D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 8.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-01 0.311D+00-0.722D+00 0.151D+01 Coeff: -0.992D-01 0.311D+00-0.722D+00 0.151D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=7.65D-04 DE=-7.12D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.230982177466828 Delta-E= -0.000005521790 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.230982177466828 IErMin= 5 ErrMin= 3.84D-05 ErrMax= 3.84D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-01-0.874D-01 0.227D+00-0.797D+00 0.163D+01 Coeff: 0.274D-01-0.874D-01 0.227D+00-0.797D+00 0.163D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.73D-05 MaxDP=6.76D-04 DE=-5.52D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.230979990304917 Delta-E= -0.000002187162 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.230979990304917 IErMin= 6 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.281D-01 0.183D-01 0.453D+00-0.203D+01 0.258D+01 Coeff: 0.102D-01-0.281D-01 0.183D-01 0.453D+00-0.203D+01 0.258D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=9.03D-04 DE=-2.19D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.230978243226531 Delta-E= -0.000001747078 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.230978243226531 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.365D-02 0.185D-01-0.348D+00 0.149D+01-0.243D+01 Coeff-Com: 0.227D+01 Coeff: -0.190D-02 0.365D-02 0.185D-01-0.348D+00 0.149D+01-0.243D+01 Coeff: 0.227D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.23D-05 MaxDP=6.47D-04 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.230977565479321 Delta-E= -0.000000677747 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.230977565479321 IErMin= 8 ErrMin= 7.78D-06 ErrMax= 7.78D-06 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-02-0.139D-01 0.209D-01 0.664D-01-0.466D+00 0.882D+00 Coeff-Com: -0.136D+01 0.187D+01 Coeff: 0.478D-02-0.139D-01 0.209D-01 0.664D-01-0.466D+00 0.882D+00 Coeff: -0.136D+01 0.187D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.99D-05 MaxDP=3.21D-04 DE=-6.78D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.230977398605390 Delta-E= -0.000000166874 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.230977398605390 IErMin= 9 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 4.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.578D-02-0.974D-02-0.170D-01 0.155D+00-0.280D+00 Coeff-Com: 0.442D+00-0.107D+01 0.178D+01 Coeff: -0.194D-02 0.578D-02-0.974D-02-0.170D-01 0.155D+00-0.280D+00 Coeff: 0.442D+00-0.107D+01 0.178D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=1.24D-04 DE=-1.67D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.230977369980636 Delta-E= -0.000000028625 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.230977369980636 IErMin=10 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-03-0.274D-02 0.454D-02 0.133D-01-0.981D-01 0.173D+00 Coeff-Com: -0.216D+00 0.417D+00-0.918D+00 0.163D+01 Coeff: 0.908D-03-0.274D-02 0.454D-02 0.133D-01-0.981D-01 0.173D+00 Coeff: -0.216D+00 0.417D+00-0.918D+00 0.163D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=2.98D-05 DE=-2.86D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.230977367491647 Delta-E= -0.000000002489 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.230977367491647 IErMin=11 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.114D-02-0.235D-02 0.856D-03 0.140D-01-0.327D-01 Coeff-Com: 0.543D-01-0.121D+00 0.260D+00-0.655D+00 0.148D+01 Coeff: -0.367D-03 0.114D-02-0.235D-02 0.856D-03 0.140D-01-0.327D-01 Coeff: 0.543D-01-0.121D+00 0.260D+00-0.655D+00 0.148D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=8.76D-06 DE=-2.49D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.230977367289512 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.230977367289512 IErMin=12 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-04-0.195D-03 0.341D-03 0.135D-02-0.900D-02 0.160D-01 Coeff-Com: -0.237D-01 0.560D-01-0.115D+00 0.282D+00-0.863D+00 0.166D+01 Coeff: 0.633D-04-0.195D-03 0.341D-03 0.135D-02-0.900D-02 0.160D-01 Coeff: -0.237D-01 0.560D-01-0.115D+00 0.282D+00-0.863D+00 0.166D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=2.25D-06 DE=-2.02D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.230977367268224 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.230977367268224 IErMin=13 ErrMin= 4.97D-08 ErrMax= 4.97D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.159D-03-0.333D-03 0.551D-04 0.223D-02-0.475D-02 Coeff-Com: 0.808D-02-0.217D-01 0.454D-01-0.117D+00 0.388D+00-0.101D+01 Coeff-Com: 0.171D+01 Coeff: -0.515D-04 0.159D-03-0.333D-03 0.551D-04 0.223D-02-0.475D-02 Coeff: 0.808D-02-0.217D-01 0.454D-01-0.117D+00 0.388D+00-0.101D+01 Coeff: 0.171D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=8.36D-07 DE=-2.13D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.230977367265922 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.230977367265922 IErMin=14 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-05-0.238D-04 0.482D-04 0.874D-04-0.735D-03 0.134D-02 Coeff-Com: -0.225D-02 0.666D-02-0.138D-01 0.383D-01-0.131D+00 0.384D+00 Coeff-Com: -0.876D+00 0.159D+01 Coeff: 0.770D-05-0.238D-04 0.482D-04 0.874D-04-0.735D-03 0.134D-02 Coeff: -0.225D-02 0.666D-02-0.138D-01 0.383D-01-0.131D+00 0.384D+00 Coeff: -0.876D+00 0.159D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.58D-07 DE=-2.30D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.230977367265794 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.68D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.230977367265794 IErMin=15 ErrMin= 3.68D-09 ErrMax= 3.68D-09 EMaxC= 1.00D-01 BMatC= 1.22D-15 BMatP= 1.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.334D-05-0.846D-05 0.878D-05-0.546D-05 0.106D-05 Coeff-Com: 0.103D-03-0.900D-03 0.198D-02-0.709D-02 0.277D-01-0.932D-01 Coeff-Com: 0.252D+00-0.718D+00 0.154D+01 Coeff: -0.107D-05 0.334D-05-0.846D-05 0.878D-05-0.546D-05 0.106D-05 Coeff: 0.103D-03-0.900D-03 0.198D-02-0.709D-02 0.277D-01-0.932D-01 Coeff: 0.252D+00-0.718D+00 0.154D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=6.91D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=8.68D-09 MaxDP=6.91D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.230977367266 A.U. after 16 cycles Convg = 0.8684D-08 -V/T = 1.0047 KE=-4.939324158487D+01 PE=-1.687060328400D+02 EE= 9.889136481561D+01 Leave Link 502 at Mon Nov 16 12:08:22 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 Mon Nov 16 12:08:22 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.230977367266 ONIOM: gridpoint 2 method: high system: model energy: -230.542077179357 ONIOM: gridpoint 3 method: low system: real energy: 0.283841130534 ONIOM: extrapolated energy = -230.489213416089 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=0.1113) and UGrDif(L=0.2397) is 75.08 degs Angle of Force (L=0.2076) and UGrDif(L=0.2397) is 26.85 degs Angle of Force (L=0.2076) and DerCp (L=0.1113) is 97.18 degs Conical Intersection: SCoef= 0.25219509 EDif= -0.03023134 (' Scaled Projected Gradient of iVec State. ') -0.0008138889 -0.0041363630 -0.0002322749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031968116 0.0033401265 -0.0022778441 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0198002715 -0.0240285759 -0.0008557434 0.0138266810 -0.0054088163 0.0118336751 -0.0278838722 0.0310145463 -0.0133434686 -0.0056771127 -0.0015766656 -0.0101412951 -0.0002370066 0.0005360574 -0.0002110026 0.0273836399 0.0296037845 0.0207663912 -0.0048878014 -0.0054753517 -0.0039662755 -0.0238938748 -0.0223723626 -0.0027719167 0.0002674013 -0.0006108888 0.0007171578 -0.0010812488 -0.0008854907 0.0004825967 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:08:23 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 0.000813889 0.004136363 0.000232275 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 -0.003196812 -0.003340126 0.002277844 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.019800271 0.024028576 0.000855743 32 6 -0.013826681 0.005408816 -0.011833675 33 6 0.027883872 -0.031014546 0.013343469 34 6 0.005677113 0.001576666 0.010141295 35 1 0.000237007 -0.000536057 0.000211003 36 6 -0.027383640 -0.029603784 -0.020766391 37 1 0.004887801 0.005475352 0.003966275 38 6 0.023893875 0.022372363 0.002771917 39 1 -0.000267401 0.000610889 -0.000717158 40 1 0.001081249 0.000885491 -0.000482597 ------------------------------------------------------------------- Cartesian Forces: Max 0.031014546 RMS 0.007438517 Leave Link 716 at Mon Nov 16 12:08:23 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034604394 RMS 0.003685004 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 --- 0.00416 0.00534 0.00562 0.00592 0.00722 Eigenvalues --- 0.00847 0.01091 0.01245 0.01436 0.01764 Eigenvalues --- 0.02008 0.02111 0.02131 0.02351 0.02486 Eigenvalues --- 0.02907 0.03264 0.03482 0.03552 0.03626 Eigenvalues --- 0.03844 0.03964 0.04153 0.04496 0.04745 Eigenvalues --- 0.04850 0.04923 0.04962 0.04975 0.04994 Eigenvalues --- 0.05103 0.05526 0.05628 0.06037 0.06640 Eigenvalues --- 0.07075 0.07168 0.07562 0.07642 0.07747 Eigenvalues --- 0.08203 0.08210 0.08377 0.08452 0.08534 Eigenvalues --- 0.08585 0.08606 0.08668 0.08768 0.09262 Eigenvalues --- 0.10651 0.11834 0.12132 0.12254 0.12310 Eigenvalues --- 0.12400 0.12424 0.13216 0.13647 0.14923 Eigenvalues --- 0.15951 0.16012 0.16308 0.16445 0.17647 Eigenvalues --- 0.20686 0.21038 0.21600 0.21924 0.21936 Eigenvalues --- 0.23345 0.24019 0.25513 0.27396 0.29550 Eigenvalues --- 0.29897 0.30199 0.30340 0.30488 0.30574 Eigenvalues --- 0.30628 0.30730 0.30809 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34787 0.35276 Eigenvalues --- 0.36482 0.36490 0.36529 0.36594 0.40295 Eigenvalues --- 0.42755 0.45479 0.87202 1.793081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 81.68 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.04724041 RMS(Int)= 0.00066383 Iteration 2 RMS(Cart)= 0.00154880 RMS(Int)= 0.00021430 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00021430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12400 -0.00001 0.00000 0.00000 0.00000 2.12400 R2 2.12566 0.00001 0.00000 0.00004 0.00004 2.12570 R3 2.87301 0.00035 0.00000 0.00012 0.00004 2.87305 R4 2.81789 -0.00118 0.00000 -0.00060 -0.00035 2.81754 R5 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 R6 2.12133 0.00000 0.00000 0.00002 0.00002 2.12135 R7 2.90154 -0.00024 0.00000 0.00512 0.00493 2.90647 R8 2.12138 0.00001 0.00000 0.00006 0.00006 2.12144 R9 2.11954 -0.00001 0.00000 -0.00001 -0.00001 2.11954 R10 2.88798 -0.00020 0.00000 0.00467 0.00440 2.89238 R11 2.11784 -0.00047 0.00000 0.00096 0.00132 2.11916 R12 2.11962 -0.00001 0.00000 -0.00004 -0.00004 2.11957 R13 2.87156 -0.00062 0.00000 -0.00025 -0.00019 2.87138 R14 2.99174 -0.00050 0.00000 -0.00953 -0.00913 2.98261 R15 2.11920 0.00000 0.00000 -0.00001 -0.00001 2.11919 R16 2.12052 0.00002 0.00000 0.00008 0.00008 2.12060 R17 2.88746 -0.00013 0.00000 0.00063 0.00028 2.88774 R18 2.11934 0.00000 0.00000 0.00001 0.00001 2.11935 R19 2.11972 -0.00001 0.00000 -0.00005 -0.00005 2.11967 R20 2.88238 -0.00010 0.00000 0.00090 0.00071 2.88309 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11994 0.00000 0.00000 0.00001 0.00001 2.11995 R23 2.88012 0.00025 0.00000 0.00081 0.00041 2.88053 R24 2.11969 0.00001 0.00000 0.00003 0.00003 2.11972 R25 2.12103 0.00000 0.00000 0.00000 0.00000 2.12103 R26 2.88595 -0.00007 0.00000 0.00099 0.00081 2.88676 R27 2.12041 0.00000 0.00000 -0.00004 -0.00004 2.12037 R28 2.12134 0.00000 0.00000 0.00002 0.00002 2.12136 R29 2.87929 0.00053 0.00000 0.00049 0.00046 2.87975 R30 2.12508 -0.00001 0.00000 -0.00007 -0.00007 2.12501 R31 2.12437 0.00001 0.00000 0.00006 0.00006 2.12443 R32 2.81017 -0.00109 0.00000 0.00024 0.00057 2.81075 R33 2.63594 0.00204 0.00000 0.00459 0.00475 2.64069 R34 2.87762 -0.03272 0.00000 -0.02153 -0.02165 2.85597 R35 2.65659 -0.01393 0.00000 -0.01258 -0.01234 2.64424 R36 2.02844 0.00051 0.00000 0.00025 0.00025 2.02869 R37 2.71967 0.01519 0.00000 0.00850 0.00860 2.72828 R38 2.03061 0.00080 0.00000 0.00056 0.00056 2.03117 R39 2.79816 -0.00840 0.00000 0.00571 0.00573 2.80389 R40 2.02915 0.00010 0.00000 -0.00007 -0.00007 2.02907 R41 2.83884 -0.03460 0.00000 -0.01731 -0.01731 2.82153 R42 2.03379 0.00003 0.00000 -0.00028 -0.00028 2.03351 A1 1.90044 0.00024 0.00000 0.00334 0.00329 1.90373 A2 1.86684 -0.00049 0.00000 -0.00325 -0.00327 1.86356 A3 1.91819 -0.00073 0.00000 -0.00113 -0.00103 1.91716 A4 2.01541 -0.00039 0.00000 0.01490 0.01485 2.03026 A5 2.00375 -0.00025 0.00000 0.01106 0.01089 2.01464 A6 1.75081 0.00160 0.00000 -0.02763 -0.02765 1.72316 A7 1.89242 0.00035 0.00000 -0.00226 -0.00256 1.88986 A8 1.93571 -0.00038 0.00000 0.00678 0.00705 1.94276 A9 1.88188 0.00004 0.00000 -0.01148 -0.01147 1.87041 A10 1.89103 0.00001 0.00000 0.00243 0.00243 1.89346 A11 1.91515 -0.00033 0.00000 0.00039 0.00060 1.91576 A12 1.94700 0.00032 0.00000 0.00395 0.00370 1.95069 A13 1.87488 0.00007 0.00000 -0.00285 -0.00285 1.87203 A14 1.91806 0.00071 0.00000 -0.00375 -0.00406 1.91400 A15 2.00540 -0.00135 0.00000 0.01296 0.01344 2.01884 A16 1.86771 -0.00020 0.00000 -0.00139 -0.00133 1.86639 A17 1.86612 0.00071 0.00000 -0.00684 -0.00719 1.85893 A18 1.92531 0.00012 0.00000 0.00074 0.00080 1.92611 A19 1.91905 -0.00009 0.00000 0.00898 0.00891 1.92796 A20 1.92897 -0.00044 0.00000 0.00266 0.00312 1.93209 A21 1.98834 0.00113 0.00000 0.00003 -0.00094 1.98740 A22 1.86837 0.00017 0.00000 0.00228 0.00209 1.87046 A23 1.82564 -0.00075 0.00000 -0.01551 -0.01499 1.81065 A24 1.92720 -0.00007 0.00000 0.00100 0.00119 1.92839 A25 1.89846 0.00065 0.00000 0.00030 0.00022 1.89868 A26 1.93641 0.00034 0.00000 0.00114 0.00106 1.93746 A27 1.94356 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1.96961 A46 1.86780 -0.00014 0.00000 -0.00006 -0.00007 1.86773 A47 1.90376 0.00023 0.00000 0.00156 0.00168 1.90544 A48 1.91075 0.00032 0.00000 -0.00039 -0.00048 1.91028 A49 1.88654 -0.00086 0.00000 -0.00388 -0.00362 1.88292 A50 1.94230 -0.00014 0.00000 0.00548 0.00549 1.94779 A51 1.96385 0.00167 0.00000 -0.00463 -0.00515 1.95870 A52 1.87354 0.00026 0.00000 0.00072 0.00066 1.87420 A53 1.87058 -0.00027 0.00000 -0.00371 -0.00363 1.86696 A54 1.92295 -0.00073 0.00000 0.00566 0.00586 1.92881 A55 1.90970 -0.00095 0.00000 0.00283 0.00297 1.91267 A56 1.92642 0.00021 0.00000 0.00155 0.00117 1.92759 A57 1.85383 0.00130 0.00000 -0.01198 -0.01159 1.84225 A58 1.89417 0.00019 0.00000 0.00315 0.00319 1.89736 A59 1.94799 0.00008 0.00000 0.00458 0.00429 1.95228 A60 1.93174 -0.00083 0.00000 -0.00027 -0.00024 1.93150 A61 2.15717 0.00098 0.00000 0.00579 0.00611 2.16328 A62 2.08942 0.00232 0.00000 0.00029 0.00020 2.08962 A63 2.02198 -0.00308 0.00000 -0.00480 -0.00505 2.01693 A64 1.97878 0.00390 0.00000 0.00136 0.00135 1.98013 A65 2.15363 -0.00203 0.00000 -0.00176 -0.00181 2.15182 A66 2.15078 -0.00188 0.00000 0.00040 0.00035 2.15113 A67 2.06761 0.00079 0.00000 0.01249 0.01229 2.07990 A68 2.09859 -0.00163 0.00000 -0.00074 -0.00071 2.09788 A69 2.11200 0.00084 0.00000 -0.00986 -0.00987 2.10213 A70 2.03303 -0.00237 0.00000 -0.00400 -0.00409 2.02893 A71 2.15022 0.00186 0.00000 0.00585 0.00587 2.15609 A72 2.09809 0.00057 0.00000 -0.00144 -0.00140 2.09669 A73 1.47295 0.00497 0.00000 -0.00693 -0.00693 1.46601 A74 2.09824 0.00147 0.00000 0.01075 0.01065 2.10889 A75 2.06495 0.00038 0.00000 0.00826 0.00806 2.07301 A76 2.05803 0.00225 0.00000 0.01007 0.01058 2.06861 A77 2.13274 -0.00660 0.00000 -0.00602 -0.00713 2.12561 A78 2.09175 0.00437 0.00000 -0.00241 -0.00281 2.08893 D1 2.88533 -0.00018 0.00000 -0.00578 -0.00581 2.87951 D2 0.81105 -0.00018 0.00000 -0.01136 -0.01138 0.79967 D3 -1.32537 -0.00036 0.00000 -0.01295 -0.01277 -1.33815 D4 0.76746 0.00012 0.00000 -0.01729 -0.01732 0.75014 D5 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0.02098 0.02102 0.51191 D24 2.67431 -0.00032 0.00000 0.02885 0.02914 2.70345 D25 0.75858 -0.00025 0.00000 0.01966 0.01975 0.77833 D26 -1.30032 -0.00013 0.00000 0.00969 0.00965 -1.29067 D27 2.80114 -0.00054 0.00000 0.00620 0.00627 2.80741 D28 -1.32002 -0.00002 0.00000 0.02017 0.02028 -1.29974 D29 2.90426 0.00010 0.00000 0.01020 0.01019 2.91445 D30 0.72254 -0.00031 0.00000 0.00671 0.00680 0.72934 D31 2.93821 -0.00024 0.00000 0.02526 0.02545 2.96367 D32 0.87931 -0.00012 0.00000 0.01529 0.01536 0.89467 D33 -1.30241 -0.00053 0.00000 0.01179 0.01197 -1.29044 D34 1.57239 0.00014 0.00000 -0.00539 -0.00528 1.56712 D35 -0.47454 -0.00012 0.00000 -0.00676 -0.00660 -0.48114 D36 -2.60506 0.00009 0.00000 -0.00589 -0.00556 -2.61061 D37 -2.61483 0.00016 0.00000 -0.00465 -0.00475 -2.61958 D38 1.62143 -0.00010 0.00000 -0.00602 -0.00608 1.61535 D39 -0.50909 0.00011 0.00000 -0.00514 -0.00503 -0.51412 D40 -0.61027 -0.00007 0.00000 -0.00977 -0.00969 -0.61995 D41 -2.65720 -0.00034 0.00000 -0.01114 -0.01101 -2.66821 D42 1.49547 -0.00013 0.00000 -0.01027 -0.00997 1.48550 D43 -2.62239 -0.00020 0.00000 0.00116 0.00102 -2.62137 D44 -0.60594 -0.00015 0.00000 0.00000 0.00000 -0.60594 D45 1.55129 -0.00038 0.00000 -0.00016 -0.00024 1.55105 D46 -0.52318 -0.00015 0.00000 0.00020 0.00018 -0.52300 D47 1.49327 -0.00011 0.00000 -0.00096 -0.00084 1.49243 D48 -2.63268 -0.00034 0.00000 -0.00112 -0.00108 -2.63376 D49 1.51438 0.00011 0.00000 0.00156 0.00150 1.51588 D50 -2.75235 0.00016 0.00000 0.00040 0.00048 -2.75187 D51 -0.59512 -0.00007 0.00000 0.00024 0.00024 -0.59488 D52 -0.46660 0.00015 0.00000 0.00874 0.00874 -0.45786 D53 1.56216 0.00008 0.00000 0.00709 0.00709 1.56925 D54 -2.59478 0.00012 0.00000 0.00911 0.00921 -2.58557 D55 -2.58124 0.00005 0.00000 0.00708 0.00713 -2.57411 D56 -0.55248 -0.00002 0.00000 0.00543 0.00548 -0.54700 D57 1.57376 0.00002 0.00000 0.00746 0.00760 1.58136 D58 1.67602 -0.00002 0.00000 0.00805 0.00795 1.68397 D59 -2.57840 -0.00009 0.00000 0.00640 0.00630 -2.57210 D60 -0.45216 -0.00005 0.00000 0.00843 0.00842 -0.44374 D61 -1.01684 -0.00006 0.00000 0.00411 0.00398 -1.01286 D62 1.01742 0.00007 0.00000 0.00441 0.00429 1.02171 D63 3.13860 0.00020 0.00000 0.00151 0.00125 3.13985 D64 3.12511 -0.00013 0.00000 0.00416 0.00417 3.12928 D65 -1.12381 -0.00001 0.00000 0.00446 0.00447 -1.11934 D66 0.99737 0.00013 0.00000 0.00156 0.00143 0.99880 D67 1.10341 -0.00007 0.00000 0.00587 0.00588 1.10929 D68 3.13768 0.00006 0.00000 0.00616 0.00618 -3.13933 D69 -1.02433 0.00019 0.00000 0.00326 0.00314 -1.02119 D70 0.61898 -0.00019 0.00000 0.02004 0.02012 0.63910 D71 2.67215 -0.00048 0.00000 0.02169 0.02184 2.69399 D72 -1.44311 -0.00029 0.00000 0.02986 0.02990 -1.41322 D73 -1.51478 0.00015 0.00000 0.01691 0.01689 -1.49789 D74 0.53839 -0.00014 0.00000 0.01855 0.01861 0.55700 D75 2.70631 0.00005 0.00000 0.02673 0.02667 2.73298 D76 2.72996 0.00000 0.00000 0.01632 0.01629 2.74625 D77 -1.50005 -0.00029 0.00000 0.01796 0.01801 -1.48204 D78 0.66787 -0.00010 0.00000 0.02613 0.02607 0.69394 D79 2.75788 -0.00039 0.00000 -0.04802 -0.04777 2.71011 D80 -1.44202 -0.00062 0.00000 -0.04143 -0.04124 -1.48327 D81 0.65279 -0.00073 0.00000 -0.04806 -0.04776 0.60503 D82 0.68641 -0.00012 0.00000 -0.03820 -0.03810 0.64832 D83 2.76970 -0.00035 0.00000 -0.03160 -0.03157 2.73813 D84 -1.41867 -0.00046 0.00000 -0.03823 -0.03809 -1.45676 D85 -1.34673 0.00011 0.00000 -0.03996 -0.03992 -1.38665 D86 0.73655 -0.00012 0.00000 -0.03336 -0.03339 0.70316 D87 2.83137 -0.00023 0.00000 -0.03999 -0.03991 2.79146 D88 0.92752 -0.00033 0.00000 -0.00742 -0.00702 0.92050 D89 -2.02343 -0.00139 0.00000 -0.01514 -0.01481 -2.03824 D90 -1.15265 -0.00003 0.00000 -0.00599 -0.00583 -1.15848 D91 2.17958 -0.00109 0.00000 -0.01372 -0.01362 2.16596 D92 3.01888 0.00024 0.00000 -0.01292 -0.01267 3.00621 D93 0.06792 -0.00081 0.00000 -0.02064 -0.02045 0.04747 D94 -3.04907 0.00218 0.00000 -0.03027 -0.03048 -3.07956 D95 0.09287 0.00139 0.00000 -0.01551 -0.01555 0.07732 D96 -0.09138 0.00373 0.00000 -0.02236 -0.02253 -0.11391 D97 3.05056 0.00294 0.00000 -0.00761 -0.00759 3.04296 D98 2.18225 0.00695 0.00000 0.03168 0.03178 2.21403 D99 -1.06533 0.00702 0.00000 0.05113 0.05135 -1.01398 D100 -0.78305 0.00559 0.00000 0.02345 0.02348 -0.75956 D101 2.25256 0.00566 0.00000 0.04290 0.04306 2.29561 D102 0.12465 0.00166 0.00000 0.00702 0.00720 0.13185 D103 -2.95163 0.00050 0.00000 0.00004 0.00023 -2.95140 D104 -3.01729 0.00245 0.00000 -0.00771 -0.00773 -3.02502 D105 0.18961 0.00128 0.00000 -0.01469 -0.01470 0.17491 D106 1.26368 -0.00286 0.00000 -0.00198 -0.00166 1.26202 D107 -2.93163 0.00095 0.00000 0.00583 0.00592 -2.92572 D108 -1.77107 -0.00277 0.00000 -0.02218 -0.02186 -1.79294 D109 0.31680 0.00105 0.00000 -0.01436 -0.01429 0.30251 D110 -2.51169 0.00046 0.00000 0.06389 0.06413 -2.44756 D111 0.66837 0.00005 0.00000 0.01696 0.01699 0.68536 D112 0.56667 0.00164 0.00000 0.07094 0.07115 0.63782 D113 -2.53646 0.00123 0.00000 0.02401 0.02400 -2.51246 D114 1.95394 0.00429 0.00000 -0.05781 -0.05786 1.89609 D115 -1.22781 0.00494 0.00000 -0.00843 -0.00872 -1.23653 D116 -0.16556 -0.00032 0.00000 -0.06804 -0.06795 -0.23351 D117 2.93586 0.00032 0.00000 -0.01866 -0.01881 2.91705 Item Value Threshold Converged? Maximum Force 0.034604 0.000450 NO RMS Force 0.003685 0.000300 NO Maximum Displacement 0.237234 0.001800 NO RMS Displacement 0.047430 0.001200 NO Predicted change in Energy=-1.954732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:08:25 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 -0.258945 1.914006 2.045921 2 1 0 -0.409905 0.801929 1.984197 3 1 0 -0.955382 2.337070 2.821377 4 6 0 -0.412382 2.456673 0.634029 5 1 0 -0.542804 3.569365 0.696862 6 1 0 -1.313054 2.020877 0.125073 7 6 0 0.885500 2.127041 -0.122546 8 1 0 1.239676 1.126713 0.243755 9 1 0 0.666495 2.015444 -1.216892 10 6 0 2.044217 3.103852 0.091689 11 1 0 2.145175 3.360018 1.178774 12 1 0 1.860673 4.063604 -0.458987 13 6 0 3.404625 2.533445 -0.272601 14 1 0 3.609641 2.750709 -1.353511 15 1 0 3.417212 1.417404 -0.156127 16 6 0 4.508810 3.145532 0.588385 17 1 0 5.464596 3.162327 0.001886 18 1 0 4.255525 4.217309 0.801252 19 6 0 4.749939 2.382074 1.887093 20 1 0 3.810313 1.843111 2.189712 21 1 0 5.525938 1.594759 1.696156 22 6 0 5.200031 3.251182 3.055676 23 1 0 6.144941 3.792132 2.785961 24 1 0 4.414952 4.032371 3.237835 25 6 0 5.428243 2.450934 4.336731 26 1 0 5.867107 1.458944 4.049752 27 1 0 6.163497 2.959083 5.015967 28 6 0 4.127311 2.164352 5.076806 29 1 0 4.250173 1.245439 5.713218 30 1 0 3.854750 3.029330 5.741144 31 6 0 3.100410 1.971549 4.018217 32 6 0 3.237182 1.079093 2.951669 33 6 0 1.933271 2.926995 3.923449 34 6 0 2.175095 1.131266 2.042155 35 1 0 4.068703 0.408080 2.847758 36 6 0 1.654213 3.574198 2.663432 37 1 0 1.273566 3.059475 4.761622 38 6 0 1.186444 2.218074 2.249393 39 1 0 2.026219 0.408737 1.261959 40 1 0 0.965426 4.399084 2.607767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123973 0.000000 3 H 1.124873 1.831686 0.000000 4 C 1.520351 2.135681 2.256910 0.000000 5 H 2.154239 3.055093 2.490449 1.122070 0.000000 6 H 2.193678 2.399552 2.738241 1.122571 1.821549 7 C 2.461176 2.805773 3.478454 1.538038 2.189013 8 H 2.472549 2.419864 3.595466 2.156479 3.057627 9 H 3.393034 3.588624 4.363662 2.187365 2.745820 10 C 3.246431 3.860460 4.127560 2.597663 2.697335 11 H 2.936441 3.704181 3.654863 2.766563 2.738849 12 H 3.922769 4.665104 4.655306 2.990600 2.712372 13 C 4.379611 4.758353 5.349853 3.923954 4.194662 14 H 5.217486 5.576270 6.200018 4.495936 4.702874 15 H 4.313903 4.427937 5.369441 4.046012 4.586965 16 C 5.135422 5.624458 5.957958 4.969380 5.070523 17 H 6.204458 6.634063 7.060219 5.952850 6.061149 18 H 5.218701 5.901730 5.896589 4.991709 4.843004 19 C 5.033213 5.397248 5.781488 5.312748 5.553327 20 H 4.072415 4.351614 4.832686 4.541780 4.915098 21 H 5.804234 5.995481 6.620020 6.093821 6.459666 22 C 5.710346 6.214361 6.227327 6.163991 6.216542 23 H 6.714519 7.249148 7.247969 7.029420 7.009985 24 H 5.268153 5.940253 5.646944 5.706643 5.590193 25 C 6.154690 6.506736 6.562007 6.915413 7.081874 26 H 6.461496 6.640713 6.987586 7.217659 7.535429 27 H 7.152700 7.553447 7.475398 7.918079 8.000099 28 C 5.337431 5.657452 5.563322 6.358657 6.554993 29 H 5.850486 5.984867 6.054106 7.000333 7.316904 30 H 5.641020 6.104364 5.669360 6.679744 6.713784 31 C 3.895963 4.222270 4.244465 4.901814 5.182415 32 C 3.706800 3.783394 4.379164 4.537455 5.057065 33 C 3.058932 3.710401 3.147521 4.067378 4.117578 34 C 2.556804 2.606539 3.443985 3.230256 3.891158 35 H 4.651806 4.578077 5.381741 5.401616 5.990499 36 C 2.607246 3.522417 2.892304 3.104537 2.948611 37 H 3.322005 3.955336 3.042142 4.499201 4.481234 38 C 1.490975 2.150378 2.220078 2.285295 2.688241 39 H 2.846472 2.571173 3.878169 3.245784 4.112029 40 H 2.826723 3.901269 2.826134 3.093049 2.571915 6 7 8 9 10 6 H 0.000000 7 C 2.215000 0.000000 8 H 2.707405 1.122618 0.000000 9 H 2.391551 1.121610 1.803293 0.000000 10 C 3.527778 1.530582 2.139974 2.189779 0.000000 11 H 3.855247 2.190992 2.584925 3.119869 1.121413 12 H 3.819215 2.194181 3.082987 2.489064 1.121631 13 C 4.762076 2.556105 2.632969 2.942340 1.519467 14 H 5.191511 3.053715 3.287150 3.036673 2.159597 15 H 4.776889 2.629501 2.232951 3.008208 2.188751 16 C 5.947571 3.830290 3.857672 4.393120 2.514490 17 H 6.874199 4.696320 4.695974 5.081587 3.422057 18 H 6.024168 4.071816 4.354070 4.669287 2.575490 19 C 6.324165 4.363208 4.074118 5.142339 3.326465 20 H 5.526593 3.739209 3.302749 4.638776 3.018322 21 H 7.030057 5.012452 4.549789 5.681286 4.119959 22 C 7.247231 5.475396 5.301384 6.350970 4.331984 23 H 8.114145 6.236478 6.134240 7.013759 4.954671 24 H 6.822422 5.232540 5.243066 6.161454 4.047316 25 C 7.960408 6.373898 6.004174 7.328480 5.467935 26 H 8.202047 6.532291 6.000759 7.422505 5.743385 27 H 8.983312 7.413087 7.097577 8.363971 6.421677 28 C 7.357840 6.127315 5.724816 7.184013 5.483916 29 H 7.923267 6.793702 6.244375 7.839775 6.318349 30 H 7.698275 6.634262 6.378076 7.720570 5.932953 31 C 5.885377 4.698502 4.292160 5.773407 4.220815 32 C 5.438865 4.009913 3.365278 4.986189 3.701662 33 C 5.078123 4.255329 4.154784 5.372033 3.837444 34 C 4.078455 2.709346 2.027134 3.698517 2.777147 35 H 6.243191 4.680846 3.911606 5.538954 4.354498 36 C 4.202469 3.232160 3.466534 4.296768 2.643330 37 H 5.409886 4.987497 4.914045 6.099276 4.733302 38 C 3.286200 2.392687 2.283963 3.510917 2.485170 39 H 3.878434 2.484082 1.473391 3.251931 2.938282 40 H 4.124452 3.552911 4.046254 4.516538 3.028542 11 12 13 14 15 11 H 0.000000 12 H 1.805058 0.000000 13 C 2.091872 2.181723 0.000000 14 H 2.988040 2.362785 1.121428 0.000000 15 H 2.678393 3.084949 1.122173 1.802348 0.000000 16 C 2.445677 2.992068 1.528126 2.176085 2.175387 17 H 3.527422 3.743389 2.171247 2.333964 2.694718 18 H 2.308906 2.710561 2.170849 2.685346 3.075517 19 C 2.871043 4.084053 2.548933 3.455095 2.623261 20 H 2.468945 3.968286 2.589233 3.663117 2.416343 21 H 3.848816 4.916707 3.042549 3.782709 2.812318 22 C 3.587026 4.915709 3.849163 4.713888 4.105711 23 H 4.332194 5.381295 4.295163 4.964628 4.662158 24 H 3.137464 4.493529 3.948506 4.834422 4.399149 25 C 4.645177 6.190894 5.034658 5.981307 5.029732 26 H 5.070441 6.569968 5.089312 5.996670 4.867559 27 H 5.570612 7.050488 5.980091 6.865555 6.055527 28 C 4.533557 6.276130 5.410606 6.477713 5.333457 29 H 5.428042 7.193599 6.180934 7.253604 5.930650 30 H 4.883362 6.594520 6.050921 7.104353 6.129238 31 C 3.301933 5.094997 4.338132 5.451776 4.222865 32 C 3.088407 4.736524 3.541058 4.633314 3.131335 33 C 2.786692 4.528012 4.463922 5.539638 4.596073 34 C 2.390326 3.866934 2.972532 4.026297 2.541097 35 H 3.898642 5.401186 3.833382 4.832112 3.235198 36 C 1.578330 3.167277 3.573150 4.542869 3.963564 37 H 3.699572 5.348619 5.491951 6.553429 5.610336 38 C 1.835600 3.346026 3.373461 4.374528 3.376970 39 H 2.954848 4.043156 2.961294 3.851329 2.227833 40 H 2.124497 3.212319 4.210324 5.039914 4.747713 16 17 18 19 20 16 C 0.000000 17 H 1.121512 0.000000 18 H 1.121683 1.792714 0.000000 19 C 1.525665 2.161835 2.188968 0.000000 20 H 2.179093 3.043610 2.786189 1.124703 0.000000 21 H 2.160232 2.309022 3.048372 1.121827 1.802400 22 C 2.564464 3.066516 2.628292 1.524309 2.159600 23 H 2.815024 2.934381 2.773038 2.177672 3.099142 24 H 2.795511 3.511423 2.448787 2.158750 2.501402 25 C 3.921469 4.392981 4.122494 2.542748 2.756236 26 H 4.082965 4.410073 4.556152 2.603329 2.799595 27 H 4.730353 5.066633 4.794508 3.481514 3.843252 28 C 4.610226 5.342200 4.744622 3.257199 2.922156 29 H 5.471852 6.145616 5.741032 4.022554 3.600803 30 H 5.195405 5.962246 5.096513 4.009242 3.744565 31 C 3.889161 4.810222 4.089816 2.726017 1.965678 32 C 3.387081 4.242930 3.938238 2.262635 1.221795 33 C 4.219457 5.282451 4.099498 3.518140 2.775597 34 C 3.408363 4.371353 3.923224 2.866773 1.789535 35 H 3.576605 4.199212 4.328200 2.298611 1.599720 36 C 3.555039 4.666099 3.263147 3.406961 2.805324 37 H 5.281110 6.342744 5.090893 4.561465 3.811739 38 C 3.828478 4.923970 3.938694 3.585618 2.651198 39 H 3.755929 4.581755 4.437034 3.421038 2.470050 40 H 4.266717 5.344410 3.757831 4.348591 3.847227 21 22 23 24 25 21 H 0.000000 22 C 2.167544 0.000000 23 H 2.529681 1.121708 0.000000 24 H 3.090796 1.122403 1.804097 0.000000 25 C 2.777628 1.527606 2.171947 2.176069 0.000000 26 H 2.382069 2.155294 2.667981 3.064390 1.122053 27 H 3.645409 2.203708 2.380597 2.714979 1.122575 28 C 3.702620 2.533159 3.459548 2.637053 1.523898 29 H 4.229230 3.462335 4.317942 3.731175 2.176186 30 H 4.605735 3.011767 3.815750 2.754356 2.186961 31 C 3.378923 2.640521 3.755283 2.565932 2.397930 32 C 2.660945 2.929431 3.980340 3.192317 2.932762 33 C 4.432036 3.395563 4.447528 2.801904 3.551375 34 C 3.400396 3.830340 4.836645 3.855259 4.193993 35 H 2.204071 3.066979 3.970692 3.661630 2.870304 36 C 4.454667 3.582041 4.497682 2.856841 4.278429 37 H 5.442899 4.285339 5.307572 3.624467 4.220450 38 C 4.418801 4.222118 5.229938 3.833008 4.733293 39 H 3.720647 4.622769 5.543808 4.768737 5.019816 40 H 5.430796 4.410236 5.218000 3.525719 5.167334 26 27 28 29 30 26 H 0.000000 27 H 1.808821 0.000000 28 C 2.139938 2.186631 0.000000 29 H 2.329631 2.661493 1.124507 0.000000 30 H 3.062107 2.420977 1.124198 1.827404 0.000000 31 C 2.813959 3.369456 1.487383 2.173066 2.157872 32 C 2.875166 4.044627 2.546827 2.946180 3.459189 33 C 4.200737 4.369147 2.593389 3.376231 2.646993 34 C 4.215302 5.300172 3.753334 4.218493 4.484017 35 H 2.404862 3.949292 2.838412 2.990813 3.910040 36 C 4.913721 5.123127 3.732057 4.632852 3.822507 37 H 4.916206 4.897571 3.007398 3.613371 2.760957 38 C 5.072097 5.742306 4.079932 4.725519 4.468816 39 H 4.860776 6.141165 4.695724 5.045765 5.502193 40 H 5.894932 5.907028 4.592134 5.511702 4.476882 31 32 33 34 35 31 C 0.000000 32 C 1.397393 0.000000 33 C 1.511315 2.461561 0.000000 34 C 2.338183 1.399274 2.611969 0.000000 35 H 2.179908 1.073538 3.473056 2.181226 0.000000 36 C 2.548610 2.968910 1.443741 2.573950 3.985981 37 H 2.252464 3.324701 1.074847 3.453439 4.301810 38 C 2.617781 2.448672 1.965396 1.483755 3.455653 39 H 3.345627 2.184245 3.665213 1.073740 2.585827 40 H 3.527103 4.037510 2.198815 3.530134 5.061229 36 37 38 39 40 36 C 0.000000 37 H 2.193681 0.000000 38 C 1.493087 2.650819 0.000000 39 H 3.481761 4.454272 2.225746 0.000000 40 H 1.076087 2.555111 2.221280 4.342735 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): 0.9300591 0.4888465 0.3757748 Leave Link 202 at Mon Nov 16 12:08:26 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Mon Nov 16 12:08:26 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= 582.284937521 ECS= 6.609216383 EG= 0.768075391 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 589.662229295 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 677.1020808038 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 Mon Nov 16 12:08:26 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 Mon Nov 16 12:08:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:08:26 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 Mon Nov 16 12:08:26 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= 0.354338784693141 DIIS: error= 6.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.354338784693141 IErMin= 1 ErrMin= 6.00D-03 ErrMax= 6.00D-03 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 2.58D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-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=1.11D-03 MaxDP=1.80D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.345118300143099 Delta-E= -0.009220484550 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.345118300143099 IErMin= 2 ErrMin= 2.70D-03 ErrMax= 2.70D-03 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 2.58D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 Coeff-Com: -0.512D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.498D+00 0.150D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.82D-04 MaxDP=1.32D-02 DE=-9.22D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.342887399195092 Delta-E= -0.002230900948 Rises=F Damp=F DIIS: error= 6.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.342887399195092 IErMin= 3 ErrMin= 6.08D-04 ErrMax= 6.08D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 3.90D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: 0.206D+00-0.760D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D+00-0.755D+00 0.155D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=4.45D-03 DE=-2.23D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.342672762572420 Delta-E= -0.000214636623 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.342672762572420 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.941D-01 0.364D+00-0.907D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.940D-01 0.363D+00-0.906D+00 0.164D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=2.48D-03 DE=-2.15D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.342625617529393 Delta-E= -0.000047145043 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.342625617529393 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.77D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.456D-02-0.250D-01 0.130D+00-0.773D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.456D-02-0.250D-01 0.130D+00-0.772D+00 0.166D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=2.06D-03 DE=-4.71D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.342599488168276 Delta-E= -0.000026129361 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.342599488168276 IErMin= 6 ErrMin= 8.55D-05 ErrMax= 8.55D-05 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.587D-01 0.142D+00-0.182D+00-0.457D+00 0.154D+01 Coeff: 0.151D-01-0.587D-01 0.142D+00-0.182D+00-0.457D+00 0.154D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.60D-03 DE=-2.61D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.342583372295508 Delta-E= -0.000016115873 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.342583372295508 IErMin= 7 ErrMin= 6.37D-05 ErrMax= 6.37D-05 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 6.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.432D-01 0.976D-01-0.802D-01-0.235D+00-0.231D+00 Coeff-Com: 0.148D+01 Coeff: 0.117D-01-0.432D-01 0.976D-01-0.802D-01-0.235D+00-0.231D+00 Coeff: 0.148D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.61D-03 DE=-1.61D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.342571705776436 Delta-E= -0.000011666519 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.342571705776436 IErMin= 8 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-02-0.281D-01 0.656D-01-0.867D-01 0.749D-01-0.394D+00 Coeff-Com: 0.114D-02 0.136D+01 Coeff: 0.746D-02-0.281D-01 0.656D-01-0.867D-01 0.749D-01-0.394D+00 Coeff: 0.114D-02 0.136D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=1.44D-03 DE=-1.17D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.342564386151025 Delta-E= -0.000007319625 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.342564386151025 IErMin= 9 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-02-0.167D-01 0.411D-01-0.866D-01 0.146D+00-0.770D-01 Coeff-Com: -0.428D+00 0.796D-01 0.134D+01 Coeff: 0.443D-02-0.167D-01 0.411D-01-0.866D-01 0.146D+00-0.770D-01 Coeff: -0.428D+00 0.796D-01 0.134D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=1.23D-03 DE=-7.32D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.342560192699693 Delta-E= -0.000004193451 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.342560192699693 IErMin=10 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-02-0.158D-01 0.415D-01-0.910D-01 0.137D+00-0.366D-01 Coeff-Com: -0.592D-01-0.390D+00 0.125D+00 0.129D+01 Coeff: 0.406D-02-0.158D-01 0.415D-01-0.910D-01 0.137D+00-0.366D-01 Coeff: -0.592D-01-0.390D+00 0.125D+00 0.129D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=9.25D-04 DE=-4.19D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.342558249213994 Delta-E= -0.000001943486 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.342558249213994 IErMin=11 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 9.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.850D-02 0.208D-01-0.433D-01 0.539D-01 0.271D-01 Coeff-Com: -0.348D-01-0.642D-01-0.302D+00 0.115D+00 0.123D+01 Coeff: 0.223D-02-0.850D-02 0.208D-01-0.433D-01 0.539D-01 0.271D-01 Coeff: -0.348D-01-0.642D-01-0.302D+00 0.115D+00 0.123D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=6.09D-04 DE=-1.94D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.342557607316167 Delta-E= -0.000000641898 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.342557607316167 IErMin=12 ErrMin= 8.27D-06 ErrMax= 8.27D-06 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.540D-02 0.126D-01-0.242D-01 0.240D-01 0.942D-02 Coeff-Com: 0.359D-02-0.156D-01-0.508D-02-0.257D+00 0.932D-01 0.116D+01 Coeff: 0.148D-02-0.540D-02 0.126D-01-0.242D-01 0.240D-01 0.942D-02 Coeff: 0.359D-02-0.156D-01-0.508D-02-0.257D+00 0.932D-01 0.116D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.59D-04 DE=-6.42D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.342557486011970 Delta-E= -0.000000121304 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.342557486011970 IErMin=13 ErrMin= 3.86D-06 ErrMax= 3.86D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-03-0.216D-02 0.543D-02-0.116D-01 0.112D-01-0.268D-02 Coeff-Com: 0.159D-02 0.137D-01-0.388D-03 0.699D-02-0.163D+00-0.710D-01 Coeff-Com: 0.121D+01 Coeff: 0.555D-03-0.216D-02 0.543D-02-0.116D-01 0.112D-01-0.268D-02 Coeff: 0.159D-02 0.137D-01-0.388D-03 0.699D-02-0.163D+00-0.710D-01 Coeff: 0.121D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=6.77D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.342557474112937 Delta-E= -0.000000011899 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.342557474112937 IErMin=14 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-05-0.158D-04-0.303D-04 0.367D-03-0.142D-02 0.594D-03 Coeff-Com: 0.863D-03 0.104D-02 0.365D-02-0.536D-02 0.340D-01-0.354D-01 Coeff-Com: -0.260D+00 0.126D+01 Coeff: 0.971D-05-0.158D-04-0.303D-04 0.367D-03-0.142D-02 0.594D-03 Coeff: 0.863D-03 0.104D-02 0.365D-02-0.536D-02 0.340D-01-0.354D-01 Coeff: -0.260D+00 0.126D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=1.21D-05 DE=-1.19D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.342557472776321 Delta-E= -0.000000001337 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.342557472776321 IErMin=15 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.190D-03 0.456D-03-0.690D-03 0.198D-04-0.156D-03 Coeff-Com: 0.815D-03 0.783D-03-0.725D-03 0.258D-02-0.916D-02 0.883D-02 Coeff-Com: 0.613D-01-0.489D+00 0.143D+01 Coeff: 0.485D-04-0.190D-03 0.456D-03-0.690D-03 0.198D-04-0.156D-03 Coeff: 0.815D-03 0.783D-03-0.725D-03 0.258D-02-0.916D-02 0.883D-02 Coeff: 0.613D-01-0.489D+00 0.143D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=6.12D-07 MaxDP=1.08D-05 DE=-1.34D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.342557472483009 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.342557472483009 IErMin=16 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-05-0.211D-04 0.357D-04-0.487D-04 0.948D-04 0.125D-03 Coeff-Com: -0.267D-03-0.341D-03 0.138D-03-0.105D-03 0.834D-03-0.196D-02 Coeff-Com: -0.364D-02 0.400D-01-0.424D+00 0.139D+01 Coeff: 0.668D-05-0.211D-04 0.357D-04-0.487D-04 0.948D-04 0.125D-03 Coeff: -0.267D-03-0.341D-03 0.138D-03-0.105D-03 0.834D-03-0.196D-02 Coeff: -0.364D-02 0.400D-01-0.424D+00 0.139D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=2.57D-06 DE=-2.93D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.342557472435942 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.342557472435942 IErMin=17 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 8.97D-13 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-05 0.131D-04-0.322D-04 0.482D-04 0.319D-04-0.528D-04 Coeff-Com: -0.465D-04 0.107D-03 0.466D-04-0.321D-03 0.528D-03-0.238D-03 Coeff-Com: -0.405D-02 0.288D-01-0.306D-01-0.525D+00 0.153D+01 Coeff: -0.358D-05 0.131D-04-0.322D-04 0.482D-04 0.319D-04-0.528D-04 Coeff: -0.465D-04 0.107D-03 0.466D-04-0.321D-03 0.528D-03-0.238D-03 Coeff: -0.405D-02 0.288D-01-0.306D-01-0.525D+00 0.153D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=1.35D-06 DE=-4.71D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.342557472422300 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.342557472422300 IErMin=18 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 8.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-06 0.213D-06-0.287D-05 0.906D-05-0.144D-04 0.394D-04 Coeff-Com: -0.463D-04-0.780D-04 0.880D-05 0.682D-04-0.174D-03-0.826D-05 Coeff-Com: 0.139D-02-0.850D-02 0.165D-01 0.167D+00-0.781D+00 0.161D+01 Coeff: 0.177D-06 0.213D-06-0.287D-05 0.906D-05-0.144D-04 0.394D-04 Coeff: -0.463D-04-0.780D-04 0.880D-05 0.682D-04-0.174D-03-0.826D-05 Coeff: 0.139D-02-0.850D-02 0.165D-01 0.167D+00-0.781D+00 0.161D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=6.01D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.342557472419458 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.342557472419458 IErMin=19 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-07-0.381D-06 0.160D-05-0.305D-05-0.267D-05-0.353D-06 Coeff-Com: 0.937D-05 0.174D-04-0.125D-04-0.128D-07 0.290D-04 0.184D-04 Coeff-Com: -0.244D-03 0.126D-02-0.274D-02-0.221D-01 0.141D+00-0.546D+00 Coeff-Com: 0.143D+01 Coeff: 0.279D-07-0.381D-06 0.160D-05-0.305D-05-0.267D-05-0.353D-06 Coeff: 0.937D-05 0.174D-04-0.125D-04-0.128D-07 0.290D-04 0.184D-04 Coeff: -0.244D-03 0.126D-02-0.274D-02-0.221D-01 0.141D+00-0.546D+00 Coeff: 0.143D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=1.63D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=9.44D-09 MaxDP=1.63D-07 DE=-2.84D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.342557472419 A.U. after 20 cycles Convg = 0.9440D-08 -V/T = 1.0024 KE=-1.442284072045D+02 PE=-1.150378142891D+03 EE= 6.178470267641D+02 Leave Link 502 at Mon Nov 16 12:08:27 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 Mon Nov 16 12:08:27 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 Mon Nov 16 12:08:27 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 201.9300241922 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 Mon Nov 16 12:08:27 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 1.942D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:08:27 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:08:29 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= -230.883111717924 Leave Link 401 at Mon Nov 16 12:08:30 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 Mon Nov 16 12:08:31 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 -0.000759 CU -0.000783 UV -0.000840 TOTAL -230.543092 ITN= 1 MaxIt= 64 E= -230.5407103457 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5436978216 DE=-2.99D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5441625739 DE=-4.65D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5442380059 DE=-7.54D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5442598637 DE=-2.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5442678616 DE=-8.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5442715281 DE=-3.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5442736521 DE=-2.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5442750534 DE=-1.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5442760473 DE=-9.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5442767788 DE=-7.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5442773195 DE=-5.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5442777202 DE=-4.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5442780151 DE=-2.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5442782311 DE=-2.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5442783881 DE=-1.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5442785016 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5442785832 DE=-8.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5442786417 DE=-5.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5442786833 DE=-4.17D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5442787130 DE=-2.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5442787340 DE=-2.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5442787488 DE=-1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5442787593 DE=-1.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5442787667 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 -230.5709447547 ( 9) 0.7636786 ( 1)-0.4050329 ( 22) 0.2404185 ( 20) 0.1971519 ( 64)-0.1413916 ( 6)-0.1057477 ( 23)-0.1048109 ( 14) 0.1024593 ( 2) 0.1003161 ( 152)-0.0771348 ( 78) 0.0769995 ( 7)-0.0769230 ( 38)-0.0766389 ( 5) 0.0755754 ( 4) 0.0682868 ( 21) 0.0645576 ( 131)-0.0620062 ( 11) 0.0614704 ( 53)-0.0580766 ( 13)-0.0574546 ( 68) 0.0571639 ( 47)-0.0560532 ( 106)-0.0427023 ( 48)-0.0423104 ( 96) 0.0363073 ( 101) 0.0360465 ( 109) 0.0360274 ( 26) 0.0355769 ( 31) 0.0355279 ( 19) 0.0350861 ( 108)-0.0343327 ( 45)-0.0339527 ( 28)-0.0282099 ( 69) 0.0281704 ( 166)-0.0270472 ( 81) 0.0262592 ( 105) 0.0260646 ( 128) 0.0260496 ( 77)-0.0254682 ( 36) 0.0250973 ( 73) 0.0248564 ( 168)-0.0245385 ( 67)-0.0244314 ( 37) 0.0239602 ( 66) 0.0236051 ( 154) 0.0232296 ( 43)-0.0223263 ( 58) 0.0220425 ( 3) 0.0198727 ( 46) 0.0195511 ( ( 2) EIGENVALUE -230.5442787720 ( 1) 0.7218193 ( 9) 0.3971458 ( 14)-0.2360627 ( 5)-0.2342746 ( 13) 0.1993242 ( 4)-0.1695730 ( 11)-0.1478755 ( 20) 0.1173743 ( 47) 0.1032159 ( 22) 0.0821644 ( 52)-0.0777326 ( 17) 0.0768908 ( 30)-0.0697082 ( 64)-0.0638337 ( 101)-0.0627641 ( 37)-0.0592537 ( 41)-0.0584873 ( 23)-0.0581971 ( 69)-0.0578342 ( 28) 0.0541887 ( 67) 0.0469277 ( 32)-0.0445352 ( 58)-0.0438703 ( 38)-0.0429045 ( 73)-0.0425972 ( 152)-0.0402831 ( 88)-0.0393883 ( 7)-0.0387079 ( 125) 0.0381081 ( 57)-0.0380615 ( 78) 0.0374248 ( 49) 0.0365989 ( 6)-0.0362477 ( 59) 0.0352977 ( 80)-0.0344094 ( 65)-0.0342357 ( 131)-0.0328068 ( 53)-0.0322905 ( 68) 0.0310463 ( 24) 0.0294027 ( 160)-0.0275179 ( 91) 0.0266520 ( 123)-0.0247599 ( 55)-0.0240459 ( 29)-0.0237530 ( 162) 0.0236941 ( 137) 0.0231991 ( 158) 0.0228715 ( 63) 0.0227727 ( 21) 0.0225589 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192519D+01 2 -0.116280D-01 0.160093D+01 3 0.168972D-02 -0.170597D+00 0.171222D+01 4 0.317215D-01 0.232804D+00 0.211338D+00 0.206823D+00 5 0.402909D-01 -0.769525D+00 -0.290699D+00 -0.139729D+00 0.471800D+00 6 -0.202594D-03 -0.741470D-01 0.331974D-01 -0.178703D-02 0.281343D-01 6 6 0.830368D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191823D+01 2 0.116279D-01 0.115103D+01 3 -0.168974D-02 0.170597D+00 0.180801D+01 4 -0.317214D-01 -0.232804D+00 -0.211338D+00 0.160405D+00 5 -0.402909D-01 0.769525D+00 0.290699D+00 0.139729D+00 0.871946D+00 6 0.202582D-03 0.741469D-01 -0.331974D-01 0.178711D-02 -0.281343D-01 6 6 0.903726D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192171D+01 2 -0.608990D-07 0.137598D+01 3 -0.859176D-08 0.864832D-09 0.176012D+01 4 0.162707D-07 0.148390D-07 -0.773257D-07 0.183614D+00 5 -0.135205D-07 -0.132716D-06 0.208082D-07 0.312769D-07 0.671873D+00 6 -0.584874D-08 -0.165269D-07 0.235654D-07 0.405785D-07 0.110512D-07 6 6 0.867047D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:14:05 2009, MaxMem= 104857600 cpu: 333.3 (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 Mon Nov 16 12:14:05 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 Mon Nov 16 12:14:05 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= -0.0266660 Derivative Coupling 0.0012405046 0.0049637860 -0.0094860726 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008537851 0.0022056321 -0.0001066871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0044852589 -0.0212124797 -0.0171111530 0.0148136127 0.0188111701 0.0251463526 0.0026852546 0.0343304555 -0.0042730746 -0.0420715476 0.0207815534 -0.0102330047 0.0004666484 0.0003746784 0.0004493342 -0.0049913374 -0.0158381315 0.0498214022 0.0055180145 0.0079592630 0.0062132273 0.0251676280 -0.0471572434 -0.0490628521 -0.0054893774 -0.0056551007 0.0062399853 -0.0009708742 0.0004364168 0.0024025425 Unscaled Gradient Difference 0.0023764240 0.0002898095 0.0199752139 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0105357740 0.0127677638 -0.0117086503 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0463336712 -0.0521882361 -0.0359258696 0.0217548788 0.0102089172 0.0602083330 -0.1212196547 0.0074532349 -0.0748426738 -0.0449563990 0.0167051726 -0.0273355061 0.0009902904 0.0012690970 0.0004137084 0.0671803449 0.0782898128 0.0288268857 -0.0091182991 -0.0164902134 -0.0012180353 0.0228949384 -0.0549977537 0.0360190528 0.0004966146 -0.0042965282 0.0026941184 0.0027314165 0.0009889238 0.0028934230 Gradient of iOther State -0.0029389496 -0.0081440862 0.0015805896 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014956263 -0.0002912446 0.0014965309 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0014359798 0.0069285085 0.0223983594 -0.0067122572 -0.0193894673 -0.0270953565 0.0122784309 0.0015674695 0.0170181706 0.0397425824 -0.0218176424 0.0078683045 -0.0008336060 -0.0000616557 -0.0005841706 0.0050991979 0.0112091094 -0.0229267647 -0.0052198892 -0.0049829706 -0.0074028461 -0.0435668814 0.0316807876 0.0148030056 0.0032680726 0.0045281285 -0.0042465930 -0.0011763469 -0.0012269367 -0.0029092296 Gradient of iVec State. -0.0005625256 -0.0078542768 0.0215558035 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120314003 0.0124765193 -0.0102121194 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0448976914 -0.0452597276 -0.0135275102 0.0150426216 -0.0091805501 0.0331129765 -0.1089412238 0.0090207044 -0.0578245032 -0.0052138166 -0.0051124698 -0.0194672016 0.0001566844 0.0012074413 -0.0001704623 0.0722795428 0.0894989222 0.0059001210 -0.0143381883 -0.0214731840 -0.0086208814 -0.0206719430 -0.0233169661 0.0508220583 0.0037646872 0.0002316003 -0.0015524746 0.0015550696 -0.0002380130 -0.0000158067 The angle between DerCp and UGrDif has cos= 0.288 and it is: 1.279 rad or : 73.26 degrees. The length**2 of DerCp is:0.0139 and GrDif is:0.0513 But the length of DerCp is:0.1177 and GrDif is:0.2265 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1177) and UGrDif(L=0.2265) is 73.26 degs Angle of Force (L=0.1997) and UGrDif(L=0.2265) is 23.65 degs Angle of Force (L=0.1997) and DerCp (L=0.1177) is 92.70 degs Projected Gradient of iVec State. -0.0019733527 -0.0052584407 -0.0017560123 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0021223676 0.0023319089 0.0001929423 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0060594616 -0.0108086549 0.0087454088 0.0041158041 -0.0074871972 -0.0062447533 0.0009620563 0.0221032198 0.0066201064 0.0107756851 -0.0080928961 -0.0009173177 -0.0004601506 0.0002884835 -0.0002818459 0.0093559451 0.0104060318 0.0087861660 -0.0030136340 -0.0021547653 -0.0039585649 -0.0266628024 -0.0012764602 -0.0095938258 0.0001635712 0.0008197842 -0.0003718626 -0.0014449513 -0.0008710139 -0.0012204412 Projected Ivec Gradient: RMS= 0.00430 MAX= 0.02666 Leave Link 1003 at Mon Nov 16 12:15:28 2009, MaxMem= 104857600 cpu: 82.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.108941224 RMS 0.018233642 Leave Link 716 at Mon Nov 16 12:15:28 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 12:15:29 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= 85.910722999 ECS= 2.144681457 EG= 0.231084144 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.286488600 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 119.5709104349 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 Mon Nov 16 12:15:32 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 12:15:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:15:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 12:15:32 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= 0.237086966113566 DIIS: error= 5.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.237086966113566 IErMin= 1 ErrMin= 5.50D-03 ErrMax= 5.50D-03 EMaxC= 1.00D-01 BMatC= 9.43D-04 BMatP= 9.43D-04 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.50D-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=2.18D-03 MaxDP=1.65D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.233156134103666 Delta-E= -0.003930832010 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.233156134103666 IErMin= 2 ErrMin= 2.61D-03 ErrMax= 2.61D-03 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 9.43D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: -0.642D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.626D+00 0.163D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=1.34D-02 DE=-3.93D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.232003118256898 Delta-E= -0.001153015847 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.232003118256898 IErMin= 3 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 8.14D-06 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: 0.269D+00-0.828D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.824D+00 0.156D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.26D-04 MaxDP=3.51D-03 DE=-1.15D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.231928253623337 Delta-E= -0.000074864634 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.231928253623337 IErMin= 4 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 8.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D+00 0.439D+00-0.952D+00 0.165D+01 Coeff: -0.138D+00 0.439D+00-0.952D+00 0.165D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=1.60D-03 DE=-7.49D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.231913185871548 Delta-E= -0.000015067752 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.231913185871548 IErMin= 5 ErrMin= 7.52D-05 ErrMax= 7.52D-05 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-01-0.309D+00 0.700D+00-0.168D+01 0.219D+01 Coeff: 0.966D-01-0.309D+00 0.700D+00-0.168D+01 0.219D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=1.89D-03 DE=-1.51D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.231901022970064 Delta-E= -0.000012162901 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.231901022970064 IErMin= 6 ErrMin= 5.74D-05 ErrMax= 5.74D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.295D-01 0.126D-01 0.622D+00-0.263D+01 0.302D+01 Coeff: 0.104D-01-0.295D-01 0.126D-01 0.622D+00-0.263D+01 0.302D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=3.07D-03 DE=-1.22D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.231889757171288 Delta-E= -0.000011265799 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.231889757171288 IErMin= 7 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 4.67D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.727D-02 0.309D-01-0.245D+00 0.871D+00-0.128D+01 Coeff-Com: 0.163D+01 Coeff: 0.205D-02-0.727D-02 0.309D-01-0.245D+00 0.871D+00-0.128D+01 Coeff: 0.163D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=1.07D-03 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.231888104355306 Delta-E= -0.000001652816 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.231888104355306 IErMin= 8 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-04 0.475D-03-0.667D-02 0.647D-01-0.192D+00 0.219D+00 Coeff-Com: -0.684D+00 0.160D+01 Coeff: 0.904D-04 0.475D-03-0.667D-02 0.647D-01-0.192D+00 0.219D+00 Coeff: -0.684D+00 0.160D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=8.78D-05 MaxDP=5.43D-04 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.231887747305464 Delta-E= -0.000000357050 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.231887747305464 IErMin= 9 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-03-0.248D-02 0.827D-02-0.468D-01 0.141D+00-0.139D+00 Coeff-Com: 0.184D+00-0.693D+00 0.155D+01 Coeff: 0.707D-03-0.248D-02 0.827D-02-0.468D-01 0.141D+00-0.139D+00 Coeff: 0.184D+00-0.693D+00 0.155D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.25D-04 DE=-3.57D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.231887711317441 Delta-E= -0.000000035988 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.231887711317441 IErMin=10 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.885D-03-0.243D-02 0.147D-01-0.479D-01 0.510D-01 Coeff-Com: -0.508D-01 0.209D+00-0.776D+00 0.160D+01 Coeff: -0.279D-03 0.885D-03-0.243D-02 0.147D-01-0.479D-01 0.510D-01 Coeff: -0.508D-01 0.209D+00-0.776D+00 0.160D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=3.07D-05 DE=-3.60D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.231887707359647 Delta-E= -0.000000003958 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.231887707359647 IErMin=11 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 3.24D-11 BMatP= 2.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-03 0.127D-02-0.249D-02-0.363D-04 0.142D-01-0.187D-01 Coeff-Com: 0.216D-01-0.958D-01 0.347D+00-0.948D+00 0.168D+01 Coeff: -0.408D-03 0.127D-02-0.249D-02-0.363D-04 0.142D-01-0.187D-01 Coeff: 0.216D-01-0.958D-01 0.347D+00-0.948D+00 0.168D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.17D-05 DE=-3.96D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.231887706883967 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.231887706883967 IErMin=12 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 3.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.522D-03 0.995D-03 0.422D-03-0.703D-02 0.909D-02 Coeff-Com: -0.106D-01 0.436D-01-0.149D+00 0.409D+00-0.938D+00 0.164D+01 Coeff: 0.168D-03-0.522D-03 0.995D-03 0.422D-03-0.703D-02 0.909D-02 Coeff: -0.106D-01 0.436D-01-0.149D+00 0.409D+00-0.938D+00 0.164D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=2.78D-06 DE=-4.76D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.231887706849804 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.80D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.231887706849804 IErMin=13 ErrMin= 5.80D-08 ErrMax= 5.80D-08 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.413D-03-0.838D-03 0.746D-03 0.140D-02-0.268D-02 Coeff-Com: 0.370D-02-0.149D-01 0.511D-01-0.140D+00 0.347D+00-0.809D+00 Coeff-Com: 0.156D+01 Coeff: -0.132D-03 0.413D-03-0.838D-03 0.746D-03 0.140D-02-0.268D-02 Coeff: 0.370D-02-0.149D-01 0.511D-01-0.140D+00 0.347D+00-0.809D+00 Coeff: 0.156D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=5.59D-07 DE=-3.42D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.231887706847402 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.231887706847402 IErMin=14 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 2.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-04-0.105D-03 0.215D-03-0.193D-03-0.278D-03 0.603D-03 Coeff-Com: -0.870D-03 0.342D-02-0.117D-01 0.321D-01-0.836D-01 0.232D+00 Coeff-Com: -0.717D+00 0.155D+01 Coeff: 0.336D-04-0.105D-03 0.215D-03-0.193D-03-0.278D-03 0.603D-03 Coeff: -0.870D-03 0.342D-02-0.117D-01 0.321D-01-0.836D-01 0.232D+00 Coeff: -0.717D+00 0.155D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=3.01D-07 DE=-2.40D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.231887706847090 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.84D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.231887706847090 IErMin=15 ErrMin= 5.84D-09 ErrMax= 5.84D-09 EMaxC= 1.00D-01 BMatC= 2.39D-15 BMatP= 2.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-05 0.310D-04-0.660D-04 0.104D-03-0.108D-03 0.384D-04 Coeff-Com: -0.146D-05-0.151D-03 0.762D-03-0.222D-02 0.767D-02-0.373D-01 Coeff-Com: 0.194D+00-0.745D+00 0.158D+01 Coeff: -0.988D-05 0.310D-04-0.660D-04 0.104D-03-0.108D-03 0.384D-04 Coeff: -0.146D-05-0.151D-03 0.762D-03-0.222D-02 0.767D-02-0.373D-01 Coeff: 0.194D+00-0.745D+00 0.158D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=9.30D-08 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.231887706847218 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.76D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.231887706847090 IErMin=16 ErrMin= 1.76D-09 ErrMax= 1.76D-09 EMaxC= 1.00D-01 BMatC= 2.19D-16 BMatP= 2.39D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.33D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.632D-07 0.934D-06-0.854D-05 0.490D-04-0.590D-04 0.825D-04 Coeff-Com: -0.218D-03 0.608D-03-0.161D-02 0.340D-02-0.108D-02-0.375D-01 Coeff-Com: 0.248D+00-0.823D+00 0.161D+01 Coeff: -0.632D-07 0.934D-06-0.854D-05 0.490D-04-0.590D-04 0.825D-04 Coeff: -0.218D-03 0.608D-03-0.161D-02 0.340D-02-0.108D-02-0.375D-01 Coeff: 0.248D+00-0.823D+00 0.161D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.51D-08 DE= 1.28D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.68D-09 MaxDP=3.51D-08 DE= 1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.231887706847 A.U. after 17 cycles Convg = 0.3677D-08 -V/T = 1.0047 KE=-4.940442488479D+01 PE=-1.689447194980D+02 EE= 9.901012165465D+01 Leave Link 502 at Mon Nov 16 12:15:33 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 Mon Nov 16 12:15:33 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.231887706847 ONIOM: gridpoint 2 method: high system: model energy: -230.544278771960 ONIOM: gridpoint 3 method: low system: real energy: 0.342557472419 ONIOM: extrapolated energy = -230.433609006387 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=0.1180) and UGrDif(L=0.2270) is 74.24 degs Angle of Force (L=0.2007) and UGrDif(L=0.2270) is 23.49 degs Angle of Force (L=0.2007) and DerCp (L=0.1180) is 93.46 degs Conical Intersection: SCoef= 0.23494887 EDif= -0.02666598 (' Scaled Projected Gradient of iVec State. ') -0.0010260394 -0.0037810445 0.0022093140 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0033517373 0.0038721097 -0.0018726329 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0183108959 -0.0215816438 -0.0003846110 0.0091817696 -0.0051902748 0.0078831450 -0.0278435206 0.0236405299 -0.0111246506 0.0003845519 -0.0042665912 -0.0073396241 -0.0002281383 0.0005873305 -0.0001866435 0.0253438382 0.0291057332 0.0152943161 -0.0052164589 -0.0061248272 -0.0042899387 -0.0217876396 -0.0154599710 0.0001352731 0.0003187149 -0.0001622296 0.0002256449 -0.0007897109 -0.0006391212 -0.0005495924 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:15:33 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 0.001026039 0.003781044 -0.002209314 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 -0.003351737 -0.003872110 0.001872633 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.018310896 0.021581644 0.000384611 32 6 -0.009181770 0.005190275 -0.007883145 33 6 0.027843521 -0.023640530 0.011124651 34 6 -0.000384552 0.004266591 0.007339624 35 1 0.000228138 -0.000587330 0.000186644 36 6 -0.025343838 -0.029105733 -0.015294316 37 1 0.005216459 0.006124827 0.004289939 38 6 0.021787640 0.015459971 -0.000135273 39 1 -0.000318715 0.000162230 -0.000225645 40 1 0.000789711 0.000639121 0.000549592 ------------------------------------------------------------------- Cartesian Forces: Max 0.029105733 RMS 0.006504387 Leave Link 716 at Mon Nov 16 12:15:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029659202 RMS 0.003303329 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 --- 0.00410 0.00534 0.00562 0.00579 0.00717 Eigenvalues --- 0.00841 0.01092 0.01205 0.01463 0.01804 Eigenvalues --- 0.01972 0.02114 0.02146 0.02328 0.02554 Eigenvalues --- 0.02890 0.03165 0.03454 0.03533 0.03615 Eigenvalues --- 0.03861 0.03946 0.04118 0.04454 0.04738 Eigenvalues --- 0.04839 0.04919 0.04963 0.04977 0.05006 Eigenvalues --- 0.05099 0.05544 0.05587 0.06007 0.06588 Eigenvalues --- 0.07049 0.07269 0.07468 0.07516 0.07747 Eigenvalues --- 0.08175 0.08181 0.08346 0.08436 0.08515 Eigenvalues --- 0.08519 0.08575 0.08710 0.08892 0.09252 Eigenvalues --- 0.10507 0.11768 0.12100 0.12225 0.12297 Eigenvalues --- 0.12411 0.12442 0.13286 0.13586 0.15003 Eigenvalues --- 0.15968 0.16012 0.16178 0.16474 0.17613 Eigenvalues --- 0.20781 0.21369 0.21520 0.21921 0.21936 Eigenvalues --- 0.23350 0.24312 0.25587 0.27447 0.29544 Eigenvalues --- 0.29886 0.30210 0.30302 0.30475 0.30552 Eigenvalues --- 0.30627 0.30716 0.30812 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34132 0.34773 0.35279 Eigenvalues --- 0.36482 0.36490 0.36529 0.36590 0.39960 Eigenvalues --- 0.42718 0.45166 0.85120 1.700401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 81.07 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)= 0.04553103 RMS(Int)= 0.00060633 Iteration 2 RMS(Cart)= 0.00139466 RMS(Int)= 0.00019223 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00019222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 R2 2.12570 0.00001 0.00000 0.00004 0.00004 2.12574 R3 2.87305 0.00014 0.00000 0.00077 0.00075 2.87379 R4 2.81754 -0.00100 0.00000 -0.00086 -0.00062 2.81692 R5 2.12040 0.00000 0.00000 -0.00004 -0.00004 2.12037 R6 2.12135 0.00000 0.00000 0.00002 0.00002 2.12137 R7 2.90647 -0.00051 0.00000 0.00540 0.00526 2.91173 R8 2.12144 0.00001 0.00000 0.00006 0.00006 2.12150 R9 2.11954 0.00000 0.00000 -0.00001 -0.00001 2.11953 R10 2.89238 -0.00019 0.00000 0.00528 0.00502 2.89740 R11 2.11916 0.00005 0.00000 0.00126 0.00151 2.12068 R12 2.11957 -0.00001 0.00000 -0.00005 -0.00005 2.11953 R13 2.87138 -0.00054 0.00000 -0.00030 -0.00026 2.87112 R14 2.98261 0.00006 0.00000 -0.01075 -0.01047 2.97214 R15 2.11919 0.00000 0.00000 -0.00001 -0.00001 2.11918 R16 2.12060 0.00001 0.00000 0.00008 0.00008 2.12068 R17 2.88774 -0.00023 0.00000 0.00027 -0.00005 2.88769 R18 2.11935 0.00000 0.00000 0.00001 0.00001 2.11936 R19 2.11967 -0.00001 0.00000 -0.00005 -0.00005 2.11962 R20 2.88309 -0.00031 0.00000 0.00074 0.00060 2.88369 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11995 0.00000 0.00000 0.00001 0.00001 2.11995 R23 2.88053 0.00007 0.00000 0.00042 0.00006 2.88059 R24 2.11972 0.00001 0.00000 0.00003 0.00003 2.11975 R25 2.12103 0.00000 0.00000 0.00000 0.00000 2.12104 R26 2.88676 -0.00028 0.00000 0.00088 0.00075 2.88751 R27 2.12037 0.00000 0.00000 -0.00004 -0.00004 2.12033 R28 2.12136 0.00000 0.00000 0.00002 0.00002 2.12138 R29 2.87975 0.00035 0.00000 0.00063 0.00065 2.88040 R30 2.12501 -0.00001 0.00000 -0.00007 -0.00007 2.12494 R31 2.12443 0.00001 0.00000 0.00006 0.00006 2.12448 R32 2.81075 -0.00119 0.00000 -0.00016 0.00013 2.81088 R33 2.64069 0.00228 0.00000 0.00535 0.00551 2.64620 R34 2.85597 -0.02966 0.00000 -0.02855 -0.02863 2.82734 R35 2.64424 -0.00799 0.00000 -0.01467 -0.01447 2.62977 R36 2.02869 0.00052 0.00000 0.00027 0.00027 2.02897 R37 2.72828 0.01169 0.00000 -0.00519 -0.00510 2.72317 R38 2.03117 0.00090 0.00000 0.00039 0.00039 2.03156 R39 2.80389 -0.01136 0.00000 0.00433 0.00432 2.80821 R40 2.02907 0.00009 0.00000 -0.00001 -0.00001 2.02906 R41 2.82153 -0.02821 0.00000 -0.02233 -0.02234 2.79919 R42 2.03351 -0.00004 0.00000 -0.00042 -0.00042 2.03309 A1 1.90373 0.00029 0.00000 0.00284 0.00280 1.90653 A2 1.86356 -0.00042 0.00000 -0.00280 -0.00285 1.86071 A3 1.91716 -0.00080 0.00000 -0.00194 -0.00181 1.91534 A4 2.03026 -0.00060 0.00000 0.01410 0.01408 2.04434 A5 2.01464 -0.00031 0.00000 0.01113 0.01095 2.02559 A6 1.72316 0.00187 0.00000 -0.02637 -0.02638 1.69678 A7 1.88986 0.00032 0.00000 -0.00231 -0.00256 1.88730 A8 1.94276 -0.00045 0.00000 0.00634 0.00660 1.94936 A9 1.87041 0.00021 0.00000 -0.01036 -0.01040 1.86002 A10 1.89346 0.00003 0.00000 0.00220 0.00219 1.89565 A11 1.91576 -0.00040 0.00000 0.00022 0.00046 1.91621 A12 1.95069 0.00029 0.00000 0.00362 0.00338 1.95408 A13 1.87203 0.00008 0.00000 -0.00309 -0.00313 1.86890 A14 1.91400 0.00056 0.00000 -0.00479 -0.00507 1.90893 A15 2.01884 -0.00109 0.00000 0.01571 0.01619 2.03503 A16 1.86639 -0.00016 0.00000 -0.00181 -0.00176 1.86463 A17 1.85893 0.00065 0.00000 -0.00714 -0.00748 1.85145 A18 1.92611 0.00003 0.00000 -0.00025 -0.00022 1.92589 A19 1.92796 0.00008 0.00000 0.01120 0.01111 1.93908 A20 1.93209 -0.00031 0.00000 0.00319 0.00360 1.93569 A21 1.98740 0.00038 0.00000 -0.00191 -0.00275 1.98465 A22 1.87046 0.00007 0.00000 0.00151 0.00132 1.87178 A23 1.81065 -0.00030 0.00000 -0.01576 -0.01531 1.79534 A24 1.92839 0.00008 0.00000 0.00110 0.00130 1.92969 A25 1.89868 0.00047 0.00000 0.00037 0.00034 1.89901 A26 1.93746 0.00000 0.00000 0.00086 0.00080 1.93827 A27 1.94066 -0.00081 0.00000 -0.00282 -0.00266 1.93800 A28 1.86573 -0.00013 0.00000 0.00047 0.00050 1.86622 A29 1.91067 0.00005 0.00000 0.00170 0.00180 1.91247 A30 1.90898 0.00045 0.00000 -0.00042 -0.00062 1.90836 A31 1.90409 -0.00014 0.00000 0.00171 0.00198 1.90607 A32 1.90338 0.00011 0.00000 0.00049 0.00074 1.90412 A33 1.97510 0.00003 0.00000 -0.00324 -0.00408 1.97102 A34 1.85186 0.00001 0.00000 -0.00140 -0.00153 1.85033 A35 1.89437 0.00022 0.00000 0.00106 0.00132 1.89569 A36 1.93081 -0.00023 0.00000 0.00150 0.00174 1.93256 A37 1.91431 0.00001 0.00000 -0.00178 -0.00187 1.91244 A38 1.89193 0.00005 0.00000 -0.00088 -0.00080 1.89112 A39 1.99757 -0.00011 0.00000 0.00571 0.00571 2.00328 A40 1.86229 -0.00002 0.00000 -0.00062 -0.00062 1.86167 A41 1.88982 0.00014 0.00000 -0.00229 -0.00230 1.88752 A42 1.90327 -0.00007 0.00000 -0.00053 -0.00051 1.90276 A43 1.91704 -0.00011 0.00000 0.00285 0.00286 1.91990 A44 1.89096 0.00047 0.00000 -0.00153 -0.00157 1.88939 A45 1.96961 -0.00062 0.00000 -0.00303 -0.00301 1.96660 A46 1.86773 -0.00010 0.00000 0.00009 0.00010 1.86783 A47 1.90544 0.00022 0.00000 0.00214 0.00222 1.90765 A48 1.91028 0.00016 0.00000 -0.00039 -0.00050 1.90978 A49 1.88292 -0.00071 0.00000 -0.00361 -0.00339 1.87953 A50 1.94779 -0.00008 0.00000 0.00547 0.00544 1.95323 A51 1.95870 0.00133 0.00000 -0.00538 -0.00577 1.95293 A52 1.87420 0.00020 0.00000 0.00077 0.00073 1.87493 A53 1.86696 -0.00006 0.00000 -0.00345 -0.00341 1.86355 A54 1.92881 -0.00073 0.00000 0.00579 0.00595 1.93477 A55 1.91267 -0.00090 0.00000 0.00447 0.00460 1.91727 A56 1.92759 -0.00018 0.00000 0.00014 -0.00023 1.92736 A57 1.84225 0.00193 0.00000 -0.01253 -0.01216 1.83009 A58 1.89736 0.00028 0.00000 0.00314 0.00318 1.90054 A59 1.95228 -0.00016 0.00000 0.00491 0.00464 1.95692 A60 1.93150 -0.00095 0.00000 -0.00040 -0.00038 1.93112 A61 2.16328 0.00058 0.00000 0.00610 0.00625 2.16952 A62 2.08962 0.00201 0.00000 0.00090 0.00080 2.09042 A63 2.01693 -0.00242 0.00000 -0.00388 -0.00410 2.01283 A64 1.98013 0.00471 0.00000 0.00140 0.00142 1.98155 A65 2.15182 -0.00241 0.00000 -0.00103 -0.00107 2.15075 A66 2.15113 -0.00227 0.00000 -0.00052 -0.00056 2.15057 A67 2.07990 -0.00001 0.00000 0.01481 0.01458 2.09449 A68 2.09788 -0.00117 0.00000 -0.00147 -0.00154 2.09634 A69 2.10213 0.00109 0.00000 -0.01108 -0.01118 2.09095 A70 2.02893 -0.00205 0.00000 -0.00674 -0.00686 2.02208 A71 2.15609 0.00149 0.00000 0.00707 0.00712 2.16321 A72 2.09669 0.00062 0.00000 -0.00004 0.00002 2.09671 A73 1.46601 0.00913 0.00000 -0.00387 -0.00387 1.46215 A74 2.10889 0.00012 0.00000 0.00818 0.00809 2.11699 A75 2.07301 -0.00019 0.00000 0.00755 0.00738 2.08039 A76 2.06861 0.00187 0.00000 0.01129 0.01191 2.08051 A77 2.12561 -0.00455 0.00000 -0.00898 -0.00985 2.11576 A78 2.08893 0.00268 0.00000 -0.00260 -0.00297 2.08596 D1 2.87951 -0.00023 0.00000 -0.01010 -0.01012 2.86939 D2 0.79967 -0.00020 0.00000 -0.01512 -0.01514 0.78453 D3 -1.33815 -0.00042 0.00000 -0.01668 -0.01649 -1.35463 D4 0.75014 0.00012 0.00000 -0.02100 -0.02102 0.72911 D5 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0.01643 0.01646 0.52837 D24 2.70345 -0.00039 0.00000 0.02433 0.02460 2.72805 D25 0.77833 -0.00016 0.00000 0.02103 0.02110 0.79943 D26 -1.29067 -0.00010 0.00000 0.01007 0.00999 -1.28068 D27 2.80741 -0.00025 0.00000 0.00749 0.00748 2.81489 D28 -1.29974 -0.00006 0.00000 0.02052 0.02064 -1.27910 D29 2.91445 0.00000 0.00000 0.00955 0.00954 2.92399 D30 0.72934 -0.00015 0.00000 0.00698 0.00703 0.73637 D31 2.96367 -0.00024 0.00000 0.02675 0.02695 2.99061 D32 0.89467 -0.00018 0.00000 0.01578 0.01584 0.91051 D33 -1.29044 -0.00033 0.00000 0.01321 0.01333 -1.27710 D34 1.56712 -0.00012 0.00000 -0.00054 -0.00041 1.56670 D35 -0.48114 -0.00024 0.00000 -0.00184 -0.00169 -0.48283 D36 -2.61061 -0.00026 0.00000 0.00005 0.00038 -2.61023 D37 -2.61958 -0.00001 0.00000 0.00179 0.00171 -2.61786 D38 1.61535 -0.00014 0.00000 0.00049 0.00044 1.61579 D39 -0.51412 -0.00015 0.00000 0.00238 0.00251 -0.51161 D40 -0.61995 -0.00006 0.00000 -0.00422 -0.00415 -0.62410 D41 -2.66821 -0.00018 0.00000 -0.00553 -0.00543 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-0.00018 0.00000 0.00744 0.00744 -0.43631 D61 -1.01286 -0.00008 0.00000 0.00164 0.00153 -1.01133 D62 1.02171 0.00001 0.00000 0.00245 0.00233 1.02404 D63 3.13985 0.00014 0.00000 -0.00107 -0.00131 3.13854 D64 3.12928 -0.00013 0.00000 0.00176 0.00178 3.13105 D65 -1.11934 -0.00004 0.00000 0.00257 0.00258 -1.11676 D66 0.99880 0.00009 0.00000 -0.00095 -0.00106 0.99774 D67 1.10929 -0.00014 0.00000 0.00402 0.00403 1.11332 D68 -3.13933 -0.00006 0.00000 0.00482 0.00483 -3.13450 D69 -1.02119 0.00008 0.00000 0.00130 0.00119 -1.02000 D70 0.63910 -0.00030 0.00000 0.01938 0.01946 0.65855 D71 2.69399 -0.00054 0.00000 0.02123 0.02136 2.71535 D72 -1.41322 -0.00055 0.00000 0.02899 0.02901 -1.38420 D73 -1.49789 0.00010 0.00000 0.01626 0.01624 -1.48165 D74 0.55700 -0.00014 0.00000 0.01810 0.01815 0.57515 D75 2.73298 -0.00014 0.00000 0.02587 0.02580 2.75878 D76 2.74625 0.00000 0.00000 0.01515 0.01514 2.76139 D77 -1.48204 -0.00024 0.00000 0.01700 0.01704 -1.46500 D78 0.69394 -0.00025 0.00000 0.02476 0.02470 0.71864 D79 2.71011 -0.00019 0.00000 -0.04624 -0.04599 2.66412 D80 -1.48327 -0.00052 0.00000 -0.03945 -0.03927 -1.52254 D81 0.60503 -0.00063 0.00000 -0.04722 -0.04691 0.55812 D82 0.64832 -0.00003 0.00000 -0.03664 -0.03655 0.61177 D83 2.73813 -0.00037 0.00000 -0.02985 -0.02983 2.70829 D84 -1.45676 -0.00047 0.00000 -0.03761 -0.03747 -1.49423 D85 -1.38665 0.00015 0.00000 -0.03865 -0.03861 -1.42526 D86 0.70316 -0.00019 0.00000 -0.03186 -0.03189 0.67127 D87 2.79146 -0.00029 0.00000 -0.03963 -0.03952 2.75193 D88 0.92050 -0.00002 0.00000 0.00985 0.01023 0.93073 D89 -2.03824 -0.00096 0.00000 -0.01092 -0.01064 -2.04888 D90 -1.15848 -0.00003 0.00000 0.00949 0.00966 -1.14883 D91 2.16596 -0.00097 0.00000 -0.01128 -0.01121 2.15475 D92 3.00621 0.00040 0.00000 0.00239 0.00265 3.00886 D93 0.04747 -0.00054 0.00000 -0.01838 -0.01822 0.02925 D94 -3.07956 0.00277 0.00000 -0.03808 -0.03824 -3.11780 D95 0.07732 0.00088 0.00000 -0.02736 -0.02738 0.04994 D96 -0.11391 0.00408 0.00000 -0.01769 -0.01779 -0.13170 D97 3.04296 0.00219 0.00000 -0.00697 -0.00693 3.03604 D98 2.21403 0.00859 0.00000 0.04461 0.04465 2.25868 D99 -1.01398 0.00743 0.00000 0.07384 0.07402 -0.93996 D100 -0.75956 0.00747 0.00000 0.02455 0.02458 -0.73498 D101 2.29561 0.00631 0.00000 0.05378 0.05394 2.34956 D102 0.13185 -0.00006 0.00000 -0.00212 -0.00193 0.12993 D103 -2.95140 -0.00128 0.00000 -0.00784 -0.00770 -2.95910 D104 -3.02502 0.00183 0.00000 -0.01283 -0.01279 -3.03781 D105 0.17491 0.00061 0.00000 -0.01856 -0.01857 0.15634 D106 1.26202 -0.00506 0.00000 -0.00491 -0.00468 1.25735 D107 -2.92572 0.00048 0.00000 0.00343 0.00349 -2.92223 D108 -1.79294 -0.00378 0.00000 -0.03470 -0.03444 -1.82737 D109 0.30251 0.00175 0.00000 -0.02636 -0.02627 0.27623 D110 -2.44756 -0.00118 0.00000 0.05998 0.06014 -2.38742 D111 0.68536 -0.00189 0.00000 0.02253 0.02247 0.70782 D112 0.63782 0.00003 0.00000 0.06577 0.06594 0.70376 D113 -2.51246 -0.00068 0.00000 0.02831 0.02827 -2.48419 D114 1.89609 0.00547 0.00000 -0.04812 -0.04810 1.84798 D115 -1.23653 0.00616 0.00000 -0.00951 -0.00976 -1.24629 D116 -0.23351 0.00006 0.00000 -0.05702 -0.05691 -0.29042 D117 2.91705 0.00076 0.00000 -0.01841 -0.01856 2.89849 Item Value Threshold Converged? Maximum Force 0.029659 0.000450 NO RMS Force 0.003303 0.000300 NO Maximum Displacement 0.219190 0.001800 NO RMS Displacement 0.045797 0.001200 NO Predicted change in Energy=-1.884574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:15:34 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 -0.252739 1.942194 2.080233 2 1 0 -0.391653 0.827095 2.056360 3 1 0 -0.931940 2.383660 2.860735 4 6 0 -0.427245 2.432724 0.651388 5 1 0 -0.580616 3.543879 0.679885 6 1 0 -1.317460 1.960729 0.156494 7 6 0 0.884089 2.105886 -0.088690 8 1 0 1.243234 1.115270 0.298661 9 1 0 0.670611 1.969395 -1.181300 10 6 0 2.046542 3.085913 0.108975 11 1 0 2.170032 3.353089 1.191903 12 1 0 1.864492 4.040856 -0.450437 13 6 0 3.403199 2.505634 -0.253136 14 1 0 3.604553 2.706786 -1.337840 15 1 0 3.413636 1.391390 -0.120038 16 6 0 4.510397 3.127271 0.597024 17 1 0 5.465520 3.137000 0.009276 18 1 0 4.259500 4.201946 0.797606 19 6 0 4.749919 2.375692 1.903307 20 1 0 3.810258 1.836637 2.205653 21 1 0 5.527801 1.588342 1.720316 22 6 0 5.192678 3.249502 3.071226 23 1 0 6.136565 3.794638 2.806325 24 1 0 4.402743 4.027073 3.247792 25 6 0 5.414372 2.449927 4.354320 26 1 0 5.874496 1.467304 4.068496 27 1 0 6.127939 2.965268 5.051062 28 6 0 4.101251 2.132058 5.060006 29 1 0 4.209228 1.187282 5.660148 30 1 0 3.813799 2.971218 5.750710 31 6 0 3.104655 1.989334 3.965042 32 6 0 3.258844 1.138633 2.863500 33 6 0 1.944417 2.930924 3.889086 34 6 0 2.203329 1.203923 1.958946 35 1 0 4.098387 0.480589 2.741272 36 6 0 1.645484 3.607902 2.652584 37 1 0 1.301200 3.063992 4.740146 38 6 0 1.196081 2.266347 2.213926 39 1 0 2.067037 0.515884 1.145969 40 1 0 0.952761 4.430395 2.619080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123971 0.000000 3 H 1.124895 1.833527 0.000000 4 C 1.520747 2.133836 2.266791 0.000000 5 H 2.152643 3.051443 2.495124 1.122051 0.000000 6 H 2.198806 2.398278 2.764131 1.122579 1.822976 7 C 2.454263 2.804294 3.474800 1.540823 2.191778 8 H 2.468955 2.417728 3.592272 2.156525 3.061029 9 H 3.389825 3.593841 4.367818 2.186025 2.740178 10 C 3.237383 3.852189 4.115422 2.615433 2.727202 11 H 2.941016 3.700022 3.653358 2.808037 2.804394 12 H 3.910415 4.658593 4.640065 3.008682 2.739191 13 C 4.373553 4.748912 5.338961 3.936467 4.221286 14 H 5.210233 5.569874 6.189686 4.504168 4.720972 15 H 4.311252 4.419883 5.362243 4.053621 4.607292 16 C 5.127552 5.608081 5.941076 4.986548 5.108703 17 H 6.197977 6.620627 7.044561 5.969337 6.096805 18 H 5.206910 5.882797 5.874837 5.011696 4.886065 19 C 5.024522 5.371903 5.761966 5.326686 5.592497 20 H 4.066303 4.324063 4.818382 4.552745 4.952011 21 H 5.802533 5.977655 6.607673 6.108859 6.497644 22 C 5.687152 6.171123 6.189098 6.173028 6.255885 23 H 6.691933 7.210159 7.208161 7.041460 7.050188 24 H 5.232918 5.886052 5.595486 5.710696 5.626854 25 C 6.127431 6.451676 6.520035 6.916392 7.116044 26 H 6.459235 6.612351 6.973232 7.233298 7.580456 27 H 7.112353 7.486328 7.414694 7.912722 8.027870 28 C 5.279425 5.559767 5.498464 6.327210 6.564951 29 H 5.770167 5.855350 5.974917 6.937988 7.300628 30 H 5.573870 5.994274 5.587416 6.654286 6.734397 31 C 3.850561 4.149462 4.203461 4.863251 5.175914 32 C 3.686520 3.751621 4.371815 4.489472 5.029397 33 C 3.012811 3.638984 3.103294 4.044214 4.129222 34 C 2.567495 2.624009 3.469138 3.184271 3.855093 35 H 4.637409 4.555177 5.379605 5.353484 5.960380 36 C 2.589483 3.498328 2.860981 3.111596 2.975090 37 H 3.278459 3.882288 2.996990 4.483744 4.500805 38 C 1.490647 2.148761 2.227240 2.259290 2.672456 39 H 2.878988 2.640231 3.927197 3.184388 4.049204 40 H 2.816866 3.886884 2.792780 3.125206 2.626334 6 7 8 9 10 6 H 0.000000 7 C 2.219911 0.000000 8 H 2.700401 1.122651 0.000000 9 H 2.396287 1.121605 1.802140 0.000000 10 C 3.547508 1.533239 2.136520 2.191942 0.000000 11 H 3.895297 2.202063 2.581601 3.129691 1.122214 12 H 3.849691 2.199127 3.083207 2.500093 1.121607 13 C 4.769627 2.555925 2.627363 2.935316 1.519330 14 H 5.197677 3.053257 3.284339 3.029236 2.159724 15 H 4.773248 2.628706 2.227599 2.997425 2.189247 16 C 5.959766 3.829300 3.848574 4.387149 2.512068 17 H 6.885791 4.697052 4.690292 5.076606 3.420813 18 H 6.044548 4.070919 4.344464 4.666956 2.572338 19 C 6.327452 4.357234 4.057141 5.130364 3.321489 20 H 5.523400 3.728132 3.278201 4.620223 3.011219 21 H 7.031487 5.010430 4.538988 5.670703 4.118045 22 C 7.248345 5.464144 5.276378 6.338118 4.324334 23 H 8.120796 6.230690 6.116542 7.007805 4.950382 24 H 6.822509 5.215745 5.211379 6.146520 4.036042 25 C 7.948498 6.354696 5.968925 7.305975 5.456162 26 H 8.201918 6.526419 5.981987 7.408972 5.740290 27 H 8.966598 7.392804 7.061738 8.343652 6.410661 28 C 7.310008 6.071235 5.645576 7.123879 5.444665 29 H 7.837902 6.704440 6.127630 7.742023 6.252801 30 H 7.658079 6.590190 6.306916 7.676982 5.913166 31 C 5.836177 4.623553 4.203715 5.692961 4.146244 32 C 5.380175 3.910302 3.262151 4.873348 3.584547 33 C 5.051076 4.198534 4.084043 5.315631 3.784665 34 C 4.027102 2.597450 1.919945 3.577194 2.643646 35 H 6.180882 4.580610 3.810652 5.417819 4.234001 36 C 4.209832 3.217197 3.451952 4.281793 2.627406 37 H 5.392999 4.940608 4.850533 6.054693 4.690817 38 C 3.262563 2.329190 2.235048 3.448457 2.413667 39 H 3.810703 2.334921 1.325083 3.078779 2.771430 40 H 4.161428 3.569324 4.056941 4.536410 3.050347 11 12 13 14 15 11 H 0.000000 12 H 1.806560 0.000000 13 C 2.080148 2.182533 0.000000 14 H 2.979120 2.365383 1.121422 0.000000 15 H 2.667584 3.086857 1.122214 1.802708 0.000000 16 C 2.425322 2.988750 1.528101 2.177397 2.174936 17 H 3.507926 3.741082 2.172706 2.337307 2.697055 18 H 2.289521 2.705480 2.171356 2.687860 3.075188 19 C 2.849073 4.079041 2.545740 3.453480 2.616951 20 H 2.453091 3.962247 2.580484 3.654561 2.400915 21 H 3.829903 4.913942 3.041360 3.781814 2.809873 22 C 3.560755 4.909702 3.847981 4.717684 4.098992 23 H 4.305196 5.377521 4.300364 4.976808 4.664070 24 H 3.109008 4.485511 3.945930 4.838211 4.389469 25 C 4.619775 6.182103 5.027582 5.978470 5.014312 26 H 5.055099 6.566891 5.085464 5.993115 4.858540 27 H 5.541529 7.042753 5.980802 6.874035 6.048538 28 C 4.492521 6.245925 5.371808 6.442783 5.277714 29 H 5.367891 7.140023 6.111846 7.186540 5.838251 30 H 4.861123 6.587728 6.035854 7.096566 6.092756 31 C 3.228567 5.024261 4.260132 5.374494 4.140156 32 C 2.980530 4.620530 3.406310 4.497763 2.998224 33 C 2.739329 4.479934 4.412134 5.488811 4.538926 34 C 2.282187 3.737396 2.833275 3.884691 2.412916 35 H 3.790825 5.277575 3.681111 4.673219 3.079860 36 C 1.572790 3.140725 3.570401 4.535796 3.965693 37 H 3.664489 5.311659 5.446378 6.509604 5.557102 38 C 1.781606 3.270243 3.318889 4.313904 3.336239 39 H 2.839445 3.874915 2.775235 3.651481 2.045144 40 H 2.163139 3.225668 4.237803 5.065574 4.774330 16 17 18 19 20 16 C 0.000000 17 H 1.121518 0.000000 18 H 1.121655 1.791664 0.000000 19 C 1.525981 2.163107 2.190500 0.000000 20 H 2.177985 3.042189 2.789104 1.124703 0.000000 21 H 2.159907 2.308654 3.048099 1.121831 1.801986 22 C 2.569460 3.076140 2.635777 1.524340 2.157890 23 H 2.823263 2.950640 2.779250 2.179825 3.099400 24 H 2.801394 3.522742 2.460591 2.157598 2.497019 25 C 3.923422 4.399329 4.129590 2.540565 2.750650 26 H 4.082570 4.408222 4.559079 2.603437 2.804936 27 H 4.741429 5.088016 4.807528 3.486388 3.839506 28 C 4.590867 5.327383 4.741047 3.231853 2.884316 29 H 5.430422 6.108357 5.721454 3.977250 3.537566 30 H 5.202892 5.976599 5.123142 4.004183 3.722193 31 C 3.822899 4.747516 4.032613 2.665880 1.901747 32 C 3.264656 4.124256 3.827939 2.162311 1.106358 33 C 4.178575 5.243431 4.066000 3.481730 2.740944 34 C 3.297979 4.263789 3.816372 2.803794 1.744537 35 H 3.431104 4.048380 4.201463 2.172117 1.486194 36 C 3.558660 4.669208 3.259894 3.423050 2.832556 37 H 5.241032 6.303018 5.058666 4.518305 3.771662 38 C 3.786853 4.883301 3.890635 3.569063 2.649272 39 H 3.618106 4.439821 4.302941 3.351165 2.430255 40 H 4.294604 5.371121 3.782126 4.376362 3.881210 21 22 23 24 25 21 H 0.000000 22 C 2.167191 0.000000 23 H 2.533328 1.121726 0.000000 24 H 3.089716 1.122404 1.804178 0.000000 25 C 2.773657 1.528005 2.173959 2.176049 0.000000 26 H 2.376720 2.153056 2.660496 3.064642 1.122032 27 H 3.653759 2.207998 2.393067 2.712106 1.122588 28 C 3.672083 2.528861 3.462044 2.639337 1.524243 29 H 4.173938 3.452889 4.319403 3.731129 2.179869 30 H 4.592845 3.026283 3.839618 2.779620 2.187118 31 C 3.327345 2.597455 3.714058 2.520290 2.387148 32 C 2.580169 2.870301 3.916492 3.130379 2.930586 33 C 4.398492 3.364757 4.415029 2.766979 3.533892 34 C 3.355120 3.789165 4.785416 3.803778 4.195371 35 H 2.076702 2.995534 3.891185 3.595379 2.865664 36 C 4.474386 3.589749 4.497590 2.851746 4.294337 37 H 5.400099 4.238315 5.258732 3.574104 4.176616 38 C 4.412158 4.204087 5.205285 3.801542 4.733811 39 H 3.668368 4.576998 5.483436 4.711861 5.023812 40 H 5.460406 4.424460 5.226000 3.529919 5.180665 26 27 28 29 30 26 H 0.000000 27 H 1.809299 0.000000 28 C 2.137612 2.191297 0.000000 29 H 2.320536 2.685828 1.124470 0.000000 30 H 3.055826 2.417600 1.124229 1.829479 0.000000 31 C 2.820503 3.357400 1.487455 2.176409 2.157683 32 C 2.898564 4.043974 2.553661 2.954122 3.464437 33 C 4.197605 4.342030 2.580925 3.362486 2.638533 34 C 4.242291 5.297743 3.752348 4.209846 4.482681 35 H 2.426869 3.953206 2.846733 3.005252 3.916752 36 C 4.946868 5.124264 3.742270 4.634396 3.834755 37 H 4.890354 4.837751 2.968350 3.581211 2.709798 38 C 5.095632 5.732457 4.069179 4.703178 4.456247 39 H 4.893169 6.143302 4.697843 5.041584 5.503043 40 H 5.924879 5.902848 4.599290 5.510940 4.485738 31 32 33 34 35 31 C 0.000000 32 C 1.400308 0.000000 33 C 1.496166 2.447826 0.000000 34 C 2.335312 1.391615 2.602885 0.000000 35 H 2.182070 1.073683 3.458498 2.174049 0.000000 36 C 2.543912 2.957144 1.441041 2.563483 3.975511 37 H 2.237884 3.325835 1.075053 3.465367 4.300433 38 C 2.604956 2.438991 1.951366 1.486039 3.448247 39 H 3.345875 2.181314 3.656794 1.073734 2.583141 40 H 3.521511 4.026593 2.201071 3.522758 5.050828 36 37 38 39 40 36 C 0.000000 37 H 2.184557 0.000000 38 C 1.481268 2.651241 0.000000 39 H 3.465281 4.471853 2.227828 0.000000 40 H 1.075864 2.547036 2.215052 4.328402 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): 0.9492497 0.4936520 0.3801124 Leave Link 202 at Mon Nov 16 12:15:35 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 Mon Nov 16 12:15:35 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= 585.514471059 ECS= 6.711180629 EG= 0.780196089 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 593.005847777 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 680.4456992854 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 Mon Nov 16 12:15:35 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 Mon Nov 16 12:15:36 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:15:36 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 Mon Nov 16 12:15:36 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= 0.426145130975215 DIIS: error= 5.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.426145130975215 IErMin= 1 ErrMin= 5.20D-03 ErrMax= 5.20D-03 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-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=1.06D-03 MaxDP=1.50D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.417644334576153 Delta-E= -0.008500796399 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.417644334576153 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 3.59D-04 BMatP= 2.40D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: -0.505D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.494D+00 0.149D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=7.53D-04 MaxDP=1.09D-02 DE=-8.50D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.415577962073712 Delta-E= -0.002066372502 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.415577962073712 IErMin= 3 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 3.59D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: 0.206D+00-0.762D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D+00-0.759D+00 0.155D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=3.90D-03 DE=-2.07D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.415325624351226 Delta-E= -0.000252337722 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.415325624351226 IErMin= 4 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.101D+00 0.392D+00-0.996D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.100D+00 0.391D+00-0.994D+00 0.170D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=3.47D-03 DE=-2.52D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.415232372808760 Delta-E= -0.000093251542 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.415232372808760 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 4.59D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.106D-01 0.336D-01-0.541D-02-0.600D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.106D-01 0.335D-01-0.540D-02-0.599D+00 0.158D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=2.98D-03 DE=-9.33D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.415169616649564 Delta-E= -0.000062756159 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.415169616649564 IErMin= 6 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 2.49D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.136D-01-0.520D-01 0.136D+00-0.281D+00-0.370D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D-01-0.520D-01 0.136D+00-0.280D+00-0.369D+00 0.155D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=2.77D-03 DE=-6.28D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.415120951081917 Delta-E= -0.000048665568 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.415120951081917 IErMin= 7 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.70D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.993D-02-0.353D-01 0.815D-01-0.407D-01-0.466D+00 0.176D-01 Coeff-Com: 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.992D-02-0.352D-01 0.814D-01-0.407D-01-0.466D+00 0.176D-01 Coeff: 0.143D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=2.70D-03 DE=-4.87D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.415081904393333 Delta-E= -0.000039046689 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.415081904393333 IErMin= 8 ErrMin= 8.22D-05 ErrMax= 8.22D-05 EMaxC= 1.00D-01 BMatC= 8.65D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-02-0.212D-01 0.477D-01-0.198D-01-0.881D-01-0.327D+00 Coeff-Com: 0.206D+00 0.120D+01 Coeff: 0.592D-02-0.212D-01 0.477D-01-0.198D-01-0.881D-01-0.327D+00 Coeff: 0.206D+00 0.120D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=2.11D-03 DE=-3.90D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.415059218006377 Delta-E= -0.000022686387 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.415059218006377 IErMin= 9 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 8.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.369D-03 0.190D-02 0.906D-02-0.624D-02-0.419D-01 Coeff-Com: -0.476D+00 0.103D+00 0.141D+01 Coeff: 0.506D-03-0.369D-03 0.190D-02 0.906D-02-0.624D-02-0.419D-01 Coeff: -0.476D+00 0.103D+00 0.141D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=2.57D-03 DE=-2.27D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.415042193468935 Delta-E= -0.000017024537 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.415042193468935 IErMin=10 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-03-0.701D-03 0.566D-02-0.164D-01 0.147D-01 0.338D-01 Coeff-Com: -0.153D+00-0.297D+00 0.622D+00 0.791D+00 Coeff: 0.393D-03-0.701D-03 0.566D-02-0.164D-01 0.147D-01 0.338D-01 Coeff: -0.153D+00-0.297D+00 0.622D+00 0.791D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=7.66D-04 DE=-1.70D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.415037978225541 Delta-E= -0.000004215243 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.415037978225541 IErMin=11 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 8.32D-08 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-03-0.290D-02 0.210D-02 0.758D-02-0.975D-02 0.281D-02 Coeff-Com: 0.139D-01-0.425D-01-0.448D+00 0.388D-01 0.144D+01 Coeff: 0.854D-03-0.290D-02 0.210D-02 0.758D-02-0.975D-02 0.281D-02 Coeff: 0.139D-01-0.425D-01-0.448D+00 0.388D-01 0.144D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.62D-03 DE=-4.22D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.415034302802610 Delta-E= -0.000003675423 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.415034302802610 IErMin=12 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 8.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.373D-02 0.485D-02 0.451D-02-0.109D-01 0.165D-01 Coeff-Com: -0.392D-03-0.192D-01-0.299D+00-0.127D+00 0.102D+01 0.411D+00 Coeff: 0.109D-02-0.373D-02 0.485D-02 0.451D-02-0.109D-01 0.165D-01 Coeff: -0.392D-03-0.192D-01-0.299D+00-0.127D+00 0.102D+01 0.411D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.62D-04 DE=-3.68D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.415033893369809 Delta-E= -0.000000409433 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.415033893369809 IErMin=13 ErrMin= 8.21D-06 ErrMax= 8.21D-06 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.246D-02 0.667D-02-0.119D-01 0.208D-01-0.137D-02 Coeff-Com: -0.300D-02-0.715D-02 0.117D+00 0.401D-01-0.658D+00-0.322D-01 Coeff-Com: 0.153D+01 Coeff: 0.634D-03-0.246D-02 0.667D-02-0.119D-01 0.208D-01-0.137D-02 Coeff: -0.300D-02-0.715D-02 0.117D+00 0.401D-01-0.658D+00-0.322D-01 Coeff: 0.153D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=4.02D-04 DE=-4.09D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.415033649310317 Delta-E= -0.000000244059 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.415033649310317 IErMin=14 ErrMin= 6.94D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 8.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-03-0.176D-02 0.428D-02-0.642D-02 0.115D-01-0.122D-02 Coeff-Com: -0.720D-03-0.520D-02 0.699D-01 0.409D-01-0.398D+00-0.909D-01 Coeff-Com: 0.849D+00 0.528D+00 Coeff: 0.478D-03-0.176D-02 0.428D-02-0.642D-02 0.115D-01-0.122D-02 Coeff: -0.720D-03-0.520D-02 0.699D-01 0.409D-01-0.398D+00-0.909D-01 Coeff: 0.849D+00 0.528D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.92D-05 DE=-2.44D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.415033629104869 Delta-E= -0.000000020205 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.415033629104869 IErMin=15 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.919D-03-0.255D-02 0.365D-02-0.479D-02 0.216D-02 Coeff-Com: 0.254D-04 0.317D-03-0.272D-01-0.129D-01 0.155D+00 0.402D-01 Coeff-Com: -0.524D+00-0.205D+00 0.157D+01 Coeff: -0.231D-03 0.919D-03-0.255D-02 0.365D-02-0.479D-02 0.216D-02 Coeff: 0.254D-04 0.317D-03-0.272D-01-0.129D-01 0.155D+00 0.402D-01 Coeff: -0.524D+00-0.205D+00 0.157D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=6.93D-05 DE=-2.02D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.415033617856011 Delta-E= -0.000000011249 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.415033617856011 IErMin=16 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-05 0.272D-04-0.902D-04-0.452D-04-0.699D-03-0.226D-03 Coeff-Com: 0.117D-02-0.888D-04-0.879D-02-0.412D-02 0.520D-01 0.980D-02 Coeff-Com: -0.153D+00-0.533D-01 0.217D+00 0.941D+00 Coeff: -0.714D-05 0.272D-04-0.902D-04-0.452D-04-0.699D-03-0.226D-03 Coeff: 0.117D-02-0.888D-04-0.879D-02-0.412D-02 0.520D-01 0.980D-02 Coeff: -0.153D+00-0.533D-01 0.217D+00 0.941D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=1.12D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.415033616984715 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.415033616984715 IErMin=17 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04-0.139D-03 0.331D-03-0.437D-03 0.391D-03-0.125D-03 Coeff-Com: -0.283D-03 0.113D-03 0.273D-02 0.133D-02-0.142D-01-0.406D-02 Coeff-Com: 0.555D-01 0.307D-01-0.214D+00-0.319D+00 0.146D+01 Coeff: 0.370D-04-0.139D-03 0.331D-03-0.437D-03 0.391D-03-0.125D-03 Coeff: -0.283D-03 0.113D-03 0.273D-02 0.133D-02-0.142D-01-0.406D-02 Coeff: 0.555D-01 0.307D-01-0.214D+00-0.319D+00 0.146D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=7.90D-06 DE=-8.71D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.415033616736537 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.415033616736537 IErMin=18 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-05 0.179D-04-0.365D-04 0.980D-04 0.164D-05-0.131D-04 Coeff-Com: -0.776D-04-0.471D-05 0.767D-03 0.483D-03-0.452D-02-0.912D-03 Coeff-Com: 0.130D-01-0.441D-02-0.714D-02 0.920D-01-0.517D+00 0.143D+01 Coeff: -0.508D-05 0.179D-04-0.365D-04 0.980D-04 0.164D-05-0.131D-04 Coeff: -0.776D-04-0.471D-05 0.767D-03 0.483D-03-0.452D-02-0.912D-03 Coeff: 0.130D-01-0.441D-02-0.714D-02 0.920D-01-0.517D+00 0.143D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.24D-06 DE=-2.48D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.415033616704932 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.415033616704932 IErMin=19 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 2.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05 0.397D-05-0.887D-05-0.150D-04 0.168D-04-0.170D-04 Coeff-Com: 0.684D-05 0.160D-04-0.266D-03-0.128D-03 0.147D-02 0.257D-03 Coeff-Com: -0.442D-02 0.528D-03 0.890D-02-0.168D-01 0.862D-01-0.535D+00 Coeff-Com: 0.146D+01 Coeff: -0.113D-05 0.397D-05-0.887D-05-0.150D-04 0.168D-04-0.170D-04 Coeff: 0.684D-05 0.160D-04-0.266D-03-0.128D-03 0.147D-02 0.257D-03 Coeff: -0.442D-02 0.528D-03 0.890D-02-0.168D-01 0.862D-01-0.535D+00 Coeff: 0.146D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=7.47D-07 DE=-3.16D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.415033616702090 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.415033616702090 IErMin=20 ErrMin= 2.91D-08 ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 5.19D-14 BMatP= 3.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-06 0.116D-05-0.356D-05 0.174D-04-0.252D-04 0.176D-05 Coeff-Com: 0.558D-05 0.493D-05 0.434D-04 0.302D-04-0.249D-03-0.764D-04 Coeff-Com: 0.830D-03-0.102D-03-0.225D-02 0.114D-02 0.264D-03 0.713D-01 Coeff-Com: -0.507D+00 0.144D+01 Coeff: -0.290D-06 0.116D-05-0.356D-05 0.174D-04-0.252D-04 0.176D-05 Coeff: 0.558D-05 0.493D-05 0.434D-04 0.302D-04-0.249D-03-0.764D-04 Coeff: 0.830D-03-0.102D-03-0.225D-02 0.114D-02 0.264D-03 0.713D-01 Coeff: -0.507D+00 0.144D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.76D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.415033616699589 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.415033616699589 IErMin=20 ErrMin= 1.00D-08 ErrMax= 1.00D-08 EMaxC= 1.00D-01 BMatC= 8.80D-15 BMatP= 5.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.50D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.50D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.51D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.55D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.55D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.257D-05 0.532D-06 0.272D-04 0.246D-04-0.204D-03-0.700D-04 Coeff-Com: 0.751D-03 0.295D-03-0.240D-02-0.175D-02 0.116D-01-0.259D-01 Coeff-Com: 0.124D+00-0.668D+00 0.156D+01 Coeff: 0.257D-05 0.532D-06 0.272D-04 0.246D-04-0.204D-03-0.700D-04 Coeff: 0.751D-03 0.295D-03-0.240D-02-0.175D-02 0.116D-01-0.259D-01 Coeff: 0.124D+00-0.668D+00 0.156D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=1.23D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=8.08D-09 MaxDP=1.23D-07 DE=-2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.415033616700 A.U. after 22 cycles Convg = 0.8079D-08 -V/T = 1.0029 KE=-1.443872922045D+02 PE=-1.156655668255D+03 EE= 6.210122947911D+02 Leave Link 502 at Mon Nov 16 12:15:36 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 Mon Nov 16 12:15:36 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 Mon Nov 16 12:15:37 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 202.5813308693 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 Mon Nov 16 12:15:37 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 1.879D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:15:37 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:15:37 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= -230.886172030735 Leave Link 401 at Mon Nov 16 12:15:38 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 Mon Nov 16 12:15:40 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 -0.000569 CU -0.000649 UV -0.000633 TOTAL -230.546184 ITN= 1 MaxIt= 64 E= -230.5443332585 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5467495063 DE=-2.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5470900211 DE=-3.41D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5471609985 DE=-7.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5471841146 DE=-2.31D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5471948185 DE=-1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5472004556 DE=-5.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5472037434 DE=-3.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5472058517 DE=-2.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5472072178 DE=-1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5472081493 DE=-9.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5472087830 DE=-6.34D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5472092238 DE=-4.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5472095297 DE=-3.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5472097438 DE=-2.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5472098935 DE=-1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5472099985 DE=-1.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5472100720 DE=-7.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5472101235 DE=-5.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5472101596 DE=-3.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5472101849 DE=-2.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5472102026 DE=-1.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5472102150 DE=-1.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5472102236 DE=-8.69D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5700100087 ( 9) 0.8250244 ( 1)-0.2677938 ( 22) 0.2455567 ( 20) 0.2099617 ( 64)-0.1493372 ( 23)-0.1103913 ( 6)-0.1051691 ( 2) 0.0960981 ( 38)-0.0842194 ( 78) 0.0821053 ( 152)-0.0817773 ( 7)-0.0790032 ( 14) 0.0694342 ( 131)-0.0674861 ( 21) 0.0674613 ( 53)-0.0634340 ( 5) 0.0617944 ( 68) 0.0616465 ( 13)-0.0446206 ( 106)-0.0445792 ( 48)-0.0429331 ( 4) 0.0409325 ( 11) 0.0407056 ( 96) 0.0404548 ( 109) 0.0376030 ( 19) 0.0373918 ( 26) 0.0372144 ( 47)-0.0368402 ( 45)-0.0350437 ( 108)-0.0343912 ( 128) 0.0287759 ( 81) 0.0283922 ( 166)-0.0277099 ( 77)-0.0270109 ( 105) 0.0269804 ( 43)-0.0256539 ( 154) 0.0246624 ( 168)-0.0246382 ( 101) 0.0234562 ( 66) 0.0230092 ( 46) 0.0218773 ( 36) 0.0212200 ( 31) 0.0204030 ( 169) 0.0192929 ( 56)-0.0191252 ( 69) 0.0189480 ( 28)-0.0188860 ( 116)-0.0184533 ( 75)-0.0177953 ( 100)-0.0167654 ( ( 2) EIGENVALUE -230.5472102297 ( 1) 0.7883298 ( 9) 0.2648286 ( 14)-0.2481302 ( 5)-0.2396899 ( 13) 0.1923908 ( 4)-0.1701347 ( 11)-0.1486569 ( 47) 0.1075611 ( 52)-0.0790354 ( 17) 0.0753350 ( 22) 0.0715425 ( 30)-0.0714127 ( 20) 0.0691498 ( 101)-0.0670906 ( 69)-0.0633448 ( 37)-0.0595419 ( 28) 0.0593471 ( 41)-0.0585941 ( 73)-0.0476325 ( 67) 0.0476003 ( 58)-0.0443730 ( 32)-0.0418724 ( 49) 0.0413207 ( 88)-0.0392008 ( 125) 0.0391813 ( 64)-0.0382810 ( 57)-0.0380853 ( 23)-0.0369872 ( 80)-0.0360192 ( 59) 0.0353885 ( 65)-0.0329988 ( 24) 0.0316628 ( 38)-0.0286896 ( 91) 0.0284264 ( 6)-0.0283472 ( 160)-0.0266381 ( 152)-0.0260339 ( 55)-0.0256302 ( 29)-0.0255899 ( 112) 0.0245506 ( 162) 0.0244473 ( 63) 0.0243466 ( 12) 0.0235284 ( 123)-0.0233351 ( 137) 0.0231859 ( 71)-0.0231072 ( 158) 0.0229529 ( 144)-0.0228357 ( 3)-0.0227614 ( 131)-0.0226485 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193041D+01 2 -0.628945D-02 0.171948D+01 3 0.154956D-02 -0.134283D+00 0.171103D+01 4 0.194219D-01 0.326173D+00 0.149827D+00 0.187809D+00 5 0.434303D-01 -0.554007D+00 -0.362977D+00 -0.892768D-01 0.372124D+00 6 -0.903198D-03 -0.534401D-01 0.467733D-01 -0.171659D-02 0.309570D-01 6 6 0.791582D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191697D+01 2 0.628927D-02 0.104689D+01 3 -0.154958D-02 0.134283D+00 0.181784D+01 4 -0.194218D-01 -0.326173D+00 -0.149827D+00 0.156204D+00 5 -0.434303D-01 0.554006D+00 0.362977D+00 0.892768D-01 0.970099D+00 6 0.903187D-03 0.534400D-01 -0.467733D-01 0.171672D-02 -0.309570D-01 6 6 0.919887D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192369D+01 2 -0.924766D-07 0.138318D+01 3 -0.122991D-07 0.140467D-07 0.176444D+01 4 0.269081D-07 0.118280D-07 -0.121038D-06 0.172007D+00 5 -0.243220D-07 -0.212204D-06 0.101226D-07 0.394686D-07 0.671112D+00 6 -0.566661D-08 -0.228254D-07 0.241975D-07 0.636904D-07 0.122029D-07 6 6 0.855734D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:21:12 2009, MaxMem= 104857600 cpu: 330.5 (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 Mon Nov 16 12:21:12 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 Mon Nov 16 12:21:12 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= -0.0227998 Derivative Coupling 0.0011594026 0.0049425620 -0.0065004742 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008862178 0.0041832288 -0.0017431293 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123223878 -0.0276554712 -0.0224694410 0.0170050446 0.0187584003 0.0335167621 -0.0153341163 0.0364375120 -0.0115700991 -0.0461089948 0.0205119889 -0.0129594090 0.0004963420 0.0004289834 0.0005556345 0.0042699987 -0.0074615460 0.0525787520 0.0040608835 0.0049191063 0.0058740250 0.0268107654 -0.0491531509 -0.0460559581 -0.0051976868 -0.0065248040 0.0062481194 -0.0003702446 0.0006131904 0.0025252177 Unscaled Gradient Difference 0.0030086154 -0.0033341787 0.0238332466 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0111849615 0.0116428271 -0.0105387810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0464682222 -0.0418947994 -0.0281424723 0.0147691246 -0.0009033771 0.0467175045 -0.1208363754 -0.0046073368 -0.0682857769 -0.0228142681 0.0055062240 -0.0217394563 0.0006339892 0.0009268141 0.0003523675 0.0663740647 0.0840957753 0.0032830954 -0.0124803215 -0.0211271048 -0.0049626265 0.0062702000 -0.0301372011 0.0590660531 0.0036816746 -0.0011954576 -0.0007108911 0.0037401127 0.0010278150 0.0011277370 Gradient of iOther State -0.0027155146 -0.0054996930 0.0016415001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008159243 0.0005436241 0.0020831126 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0055385983 0.0051580029 0.0183658660 -0.0081630574 -0.0121103084 -0.0247090777 0.0162208451 0.0038188959 0.0119466494 0.0330008449 -0.0167015741 0.0071853016 -0.0007249459 0.0000626175 -0.0005726847 0.0014664414 0.0018125648 -0.0089664771 -0.0032429257 -0.0019047097 -0.0055643930 -0.0311592642 0.0224277156 0.0039853968 0.0014400421 0.0033826197 -0.0026884493 -0.0013997917 -0.0009897552 -0.0027067447 Gradient of iVec State. 0.0002931008 -0.0088338717 0.0254747467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120008858 0.0121864512 -0.0084556684 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0409296240 -0.0367367965 -0.0097766064 0.0066060672 -0.0130136855 0.0220084268 -0.1046155303 -0.0007884409 -0.0563391275 0.0101865768 -0.0111953501 -0.0145541547 -0.0000909567 0.0009894316 -0.0002203172 0.0678405060 0.0859083401 -0.0056833817 -0.0157232472 -0.0230318145 -0.0105270195 -0.0248890642 -0.0077094855 0.0630514499 0.0051217166 0.0021871621 -0.0033993404 0.0023403210 0.0000380598 -0.0015790077 The angle between DerCp and UGrDif has cos= 0.245 and it is: 1.324 rad or : 75.84 degrees. The length**2 of DerCp is:0.0160 and GrDif is:0.0450 But the length of DerCp is:0.1264 and GrDif is:0.2120 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1264) and UGrDif(L=0.2120) is 75.84 degs Angle of Force (L=0.1926) and UGrDif(L=0.2120) is 18.84 degs Angle of Force (L=0.1926) and DerCp (L=0.1264) is 90.51 degs Projected Gradient of iVec State. -0.0020117310 -0.0038527300 0.0011040513 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020979555 0.0031488837 0.0005212456 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0031549712 -0.0091280648 0.0072525176 -0.0002991742 -0.0048755820 -0.0077349259 0.0001257625 0.0176332079 0.0017191905 0.0131210728 -0.0082466940 0.0003143362 -0.0004784233 0.0003074117 -0.0003266388 0.0086888695 0.0059471343 0.0117990411 -0.0027054882 -0.0017569192 -0.0036907985 -0.0201856964 0.0007483549 -0.0090168096 -0.0002772458 0.0007397127 -0.0003130129 -0.0012308726 -0.0006647152 -0.0016281965 Projected Ivec Gradient: RMS= 0.00364 MAX= 0.02019 Leave Link 1003 at Mon Nov 16 12:22:34 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.104615530 RMS 0.017577991 Leave Link 716 at Mon Nov 16 12:22:35 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 Mon Nov 16 12:22:35 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= 86.107782042 ECS= 2.166442552 EG= 0.230787285 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.505011879 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 119.7894337139 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 Mon Nov 16 12:22:39 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 Mon Nov 16 12:22:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:22:39 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 Mon Nov 16 12:22:39 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= 0.235067100921583 DIIS: error= 4.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.235067100921583 IErMin= 1 ErrMin= 4.62D-03 ErrMax= 4.62D-03 EMaxC= 1.00D-01 BMatC= 7.07D-04 BMatP= 7.07D-04 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-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=1.90D-03 MaxDP=1.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.232103112783136 Delta-E= -0.002963988138 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.232103112783136 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 7.07D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.638D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.624D+00 0.162D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=1.09D-02 DE=-2.96D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.231201793210403 Delta-E= -0.000901319573 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.231201793210403 IErMin= 3 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.276D+00-0.849D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.275D+00-0.846D+00 0.157D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.86D-04 MaxDP=3.01D-03 DE=-9.01D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.231110743433973 Delta-E= -0.000091049776 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.231110743433973 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 7.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.188D+00 0.596D+00-0.127D+01 0.187D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.188D+00 0.596D+00-0.127D+01 0.186D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=2.75D-03 DE=-9.10D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.231068886483627 Delta-E= -0.000041856950 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.231068886483627 IErMin= 5 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.176D+00-0.567D+00 0.129D+01-0.279D+01 0.289D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.176D+00-0.566D+00 0.129D+01-0.279D+01 0.289D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=4.38D-03 DE=-4.19D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.231020896254421 Delta-E= -0.000047990229 Rises=F Damp=F DIIS: error= 8.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.231020896254421 IErMin= 6 ErrMin= 8.50D-05 ErrMax= 8.50D-05 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.534D-01 0.645D-01 0.490D+00-0.206D+01 0.254D+01 Coeff: 0.175D-01-0.534D-01 0.645D-01 0.490D+00-0.206D+01 0.254D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=8.89D-04 MaxDP=5.53D-03 DE=-4.80D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.230987848275959 Delta-E= -0.000033047978 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.230987848275959 IErMin= 7 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.116D-01-0.663D-02-0.934D-01 0.232D+00-0.500D+00 Coeff-Com: 0.136D+01 Coeff: -0.482D-02 0.116D-01-0.663D-02-0.934D-01 0.232D+00-0.500D+00 Coeff: 0.136D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=1.73D-03 DE=-3.30D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.230983665193676 Delta-E= -0.000004183082 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.230983665193676 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.128D-01-0.335D-01 0.105D+00-0.145D+00 0.397D-01 Coeff-Com: -0.469D+00 0.149D+01 Coeff: -0.359D-02 0.128D-01-0.335D-01 0.105D+00-0.145D+00 0.397D-01 Coeff: -0.469D+00 0.149D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=1.07D-03 DE=-4.18D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.230982707102896 Delta-E= -0.000000958091 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.230982707102896 IErMin= 9 ErrMin= 6.47D-06 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.153D-02 0.111D-01-0.567D-01 0.108D+00-0.690D-01 Coeff-Com: 0.696D-01-0.401D+00 0.134D+01 Coeff: -0.110D-03-0.153D-02 0.111D-01-0.567D-01 0.108D+00-0.690D-01 Coeff: 0.696D-01-0.401D+00 0.134D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=1.45D-04 DE=-9.58D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.230982660856711 Delta-E= -0.000000046246 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.230982660856711 IErMin=10 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 3.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.401D-02 0.617D-02-0.228D-02-0.316D-02 0.214D-02 Coeff-Com: 0.845D-02 0.618D-02-0.443D+00 0.143D+01 Coeff: 0.146D-02-0.401D-02 0.617D-02-0.228D-02-0.316D-02 0.214D-02 Coeff: 0.845D-02 0.618D-02-0.443D+00 0.143D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=3.35D-05 DE=-4.62D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.230982654943119 Delta-E= -0.000000005914 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.230982654943119 IErMin=11 ErrMin= 8.84D-07 ErrMax= 8.84D-07 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.408D-02-0.736D-02 0.649D-02 0.150D-02-0.505D-02 Coeff-Com: -0.250D-03-0.148D-01 0.219D+00-0.839D+00 0.164D+01 Coeff: -0.139D-02 0.408D-02-0.736D-02 0.649D-02 0.150D-02-0.505D-02 Coeff: -0.250D-03-0.148D-01 0.219D+00-0.839D+00 0.164D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.15D-05 DE=-5.91D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.230982654187983 Delta-E= -0.000000000755 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.230982654187983 IErMin=12 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 5.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.126D-02 0.230D-02-0.214D-02 0.797D-04 0.956D-03 Coeff-Com: 0.168D-02 0.181D-02-0.721D-01 0.307D+00-0.891D+00 0.165D+01 Coeff: 0.430D-03-0.126D-02 0.230D-02-0.214D-02 0.797D-04 0.956D-03 Coeff: 0.168D-02 0.181D-02-0.721D-01 0.307D+00-0.891D+00 0.165D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=4.02D-06 DE=-7.55D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.230982654099677 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.230982654099677 IErMin=13 ErrMin= 8.97D-08 ErrMax= 8.97D-08 EMaxC= 1.00D-01 BMatC= 5.86D-13 BMatP= 6.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.477D-03-0.924D-03 0.117D-02-0.875D-03 0.343D-03 Coeff-Com: -0.134D-02 0.126D-02 0.196D-01-0.902D-01 0.321D+00-0.862D+00 Coeff-Com: 0.161D+01 Coeff: -0.159D-03 0.477D-03-0.924D-03 0.117D-02-0.875D-03 0.343D-03 Coeff: -0.134D-02 0.126D-02 0.196D-01-0.902D-01 0.321D+00-0.862D+00 Coeff: 0.161D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=1.31D-06 DE=-8.83D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.230982654092870 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.230982654092870 IErMin=14 ErrMin= 2.42D-08 ErrMax= 2.42D-08 EMaxC= 1.00D-01 BMatC= 5.16D-14 BMatP= 5.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.487D-04 0.796D-04-0.226D-04 0.406D-04-0.695D-04 Coeff-Com: 0.637D-03-0.894D-03-0.643D-02 0.308D-01-0.110D+00 0.323D+00 Coeff-Com: -0.824D+00 0.159D+01 Coeff: 0.176D-04-0.487D-04 0.796D-04-0.226D-04 0.406D-04-0.695D-04 Coeff: 0.637D-03-0.894D-03-0.643D-02 0.308D-01-0.110D+00 0.323D+00 Coeff: -0.824D+00 0.159D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=2.60D-07 DE=-6.81D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.230982654092287 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.43D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.230982654092287 IErMin=15 ErrMin= 6.43D-09 ErrMax= 6.43D-09 EMaxC= 1.00D-01 BMatC= 4.37D-15 BMatP= 5.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-05-0.307D-04 0.696D-04-0.143D-03 0.107D-03-0.140D-04 Coeff-Com: -0.150D-03 0.212D-03 0.140D-02-0.637D-02 0.196D-01-0.573D-01 Coeff-Com: 0.179D+00-0.594D+00 0.146D+01 Coeff: 0.929D-05-0.307D-04 0.696D-04-0.143D-03 0.107D-03-0.140D-04 Coeff: -0.150D-03 0.212D-03 0.140D-02-0.637D-02 0.196D-01-0.573D-01 Coeff: 0.179D+00-0.594D+00 0.146D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=8.97D-08 DE=-5.83D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.230982654092301 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.230982654092287 IErMin=16 ErrMin= 2.56D-09 ErrMax= 2.56D-09 EMaxC= 1.00D-01 BMatC= 5.52D-16 BMatP= 4.37D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.10D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.121D-05-0.757D-05 0.381D-04-0.542D-04 0.324D-04 0.292D-04 Coeff-Com: -0.982D-05-0.962D-03 0.385D-02-0.819D-02 0.114D-01-0.903D-02 Coeff-Com: 0.429D-01-0.420D+00 0.138D+01 Coeff: 0.121D-05-0.757D-05 0.381D-04-0.542D-04 0.324D-04 0.292D-04 Coeff: -0.982D-05-0.962D-03 0.385D-02-0.819D-02 0.114D-01-0.903D-02 Coeff: 0.429D-01-0.420D+00 0.138D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=3.81D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.53D-09 MaxDP=3.81D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.230982654092 A.U. after 17 cycles Convg = 0.5533D-08 -V/T = 1.0047 KE=-4.942409813038D+01 PE=-1.693306877246D+02 EE= 9.919633479524D+01 Leave Link 502 at Mon Nov 16 12:22:39 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 Mon Nov 16 12:22:39 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: 0.230982654092 ONIOM: gridpoint 2 method: high system: model energy: -230.547210229735 ONIOM: gridpoint 3 method: low system: real energy: 0.415033616700 ONIOM: extrapolated energy = -230.363159267127 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=0.1263) and UGrDif(L=0.2135) is 76.70 degs Angle of Force (L=0.1940) and UGrDif(L=0.2135) is 18.67 degs Angle of Force (L=0.1940) and DerCp (L=0.1263) is 91.23 degs Conical Intersection: SCoef= 0.21353347 EDif= -0.02279978 (' Scaled Projected Gradient of iVec State. ') -0.0009863178 -0.0033165168 0.0045390406 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0032694998 0.0040983722 -0.0012713597 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0144373767 -0.0165875476 0.0007124862 0.0028706863 -0.0050992556 0.0023224340 -0.0259952805 0.0165815514 -0.0130376880 0.0082543509 -0.0070862269 -0.0043697086 -0.0003420003 0.0005072915 -0.0002512366 0.0230431127 0.0241532882 0.0124302734 -0.0054118347 -0.0063353714 -0.0047733470 -0.0192456257 -0.0069632047 0.0055633246 0.0005271390 0.0004908796 -0.0004762204 -0.0004211063 -0.0004432600 -0.0013879986 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:22:40 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 0.000986318 0.003316517 -0.004539041 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 -0.003269500 -0.004098372 0.001271360 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.014437377 0.016587548 -0.000712486 32 6 -0.002870686 0.005099256 -0.002322434 33 6 0.025995281 -0.016581551 0.013037688 34 6 -0.008254351 0.007086227 0.004369709 35 1 0.000342000 -0.000507291 0.000251237 36 6 -0.023043113 -0.024153288 -0.012430273 37 1 0.005411835 0.006335371 0.004773347 38 6 0.019245626 0.006963205 -0.005563325 39 1 -0.000527139 -0.000490880 0.000476220 40 1 0.000421106 0.000443260 0.001387999 ------------------------------------------------------------------- Cartesian Forces: Max 0.025995281 RMS 0.005521123 Leave Link 716 at Mon Nov 16 12:22:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023780315 RMS 0.002980076 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 --- 0.00460 0.00535 0.00562 0.00574 0.00714 Eigenvalues --- 0.00831 0.01094 0.01209 0.01525 0.01836 Eigenvalues --- 0.01939 0.02120 0.02157 0.02350 0.02563 Eigenvalues --- 0.02886 0.03107 0.03432 0.03523 0.03615 Eigenvalues --- 0.03877 0.03954 0.04088 0.04417 0.04731 Eigenvalues --- 0.04826 0.04914 0.04963 0.04976 0.05015 Eigenvalues --- 0.05102 0.05528 0.05587 0.05975 0.06539 Eigenvalues --- 0.07023 0.07298 0.07381 0.07527 0.07762 Eigenvalues --- 0.08151 0.08178 0.08329 0.08409 0.08433 Eigenvalues --- 0.08485 0.08554 0.08763 0.09039 0.09247 Eigenvalues --- 0.10395 0.11706 0.12038 0.12190 0.12275 Eigenvalues --- 0.12429 0.12476 0.13336 0.13509 0.15052 Eigenvalues --- 0.15967 0.16005 0.16029 0.16517 0.17688 Eigenvalues --- 0.20847 0.21479 0.21679 0.21919 0.21943 Eigenvalues --- 0.23428 0.24214 0.25523 0.27568 0.29539 Eigenvalues --- 0.29887 0.30220 0.30294 0.30464 0.30538 Eigenvalues --- 0.30628 0.30710 0.30817 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34295 0.34784 0.35275 Eigenvalues --- 0.36482 0.36490 0.36529 0.36603 0.39622 Eigenvalues --- 0.42675 0.45352 0.80638 1.749151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.13 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.03950818 RMS(Int)= 0.00056312 Iteration 2 RMS(Cart)= 0.00104035 RMS(Int)= 0.00016218 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00016218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12400 0.00000 0.00000 0.00000 0.00000 2.12399 R2 2.12574 0.00000 0.00000 0.00004 0.00004 2.12579 R3 2.87379 -0.00014 0.00000 0.00205 0.00202 2.87581 R4 2.81692 -0.00081 0.00000 -0.00108 -0.00093 2.81599 R5 2.12037 0.00000 0.00000 -0.00003 -0.00003 2.12034 R6 2.12137 0.00000 0.00000 0.00002 0.00002 2.12138 R7 2.91173 -0.00076 0.00000 0.00578 0.00572 2.91745 R8 2.12150 0.00000 0.00000 0.00006 0.00006 2.12156 R9 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 R10 2.89740 -0.00012 0.00000 0.00621 0.00600 2.90340 R11 2.12068 0.00058 0.00000 0.00103 0.00117 2.12185 R12 2.11953 0.00000 0.00000 -0.00004 -0.00004 2.11949 R13 2.87112 -0.00040 0.00000 -0.00052 -0.00046 2.87066 R14 2.97214 0.00065 0.00000 -0.01327 -0.01310 2.95904 R15 2.11918 0.00000 0.00000 -0.00001 -0.00001 2.11917 R16 2.12068 0.00001 0.00000 0.00008 0.00008 2.12075 R17 2.88769 -0.00025 0.00000 -0.00003 -0.00024 2.88745 R18 2.11936 0.00000 0.00000 0.00001 0.00001 2.11937 R19 2.11962 -0.00001 0.00000 -0.00005 -0.00005 2.11957 R20 2.88369 -0.00045 0.00000 0.00076 0.00072 2.88441 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11995 0.00000 0.00000 0.00001 0.00001 2.11996 R23 2.88059 -0.00006 0.00000 0.00012 -0.00013 2.88045 R24 2.11975 0.00000 0.00000 0.00003 0.00003 2.11979 R25 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 R26 2.88751 -0.00043 0.00000 0.00099 0.00096 2.88847 R27 2.12033 0.00000 0.00000 -0.00004 -0.00004 2.12030 R28 2.12138 0.00000 0.00000 0.00002 0.00002 2.12141 R29 2.88040 0.00014 0.00000 0.00112 0.00115 2.88156 R30 2.12494 -0.00001 0.00000 -0.00007 -0.00007 2.12487 R31 2.12448 0.00000 0.00000 0.00006 0.00006 2.12454 R32 2.81088 -0.00128 0.00000 -0.00086 -0.00069 2.81019 R33 2.64620 0.00154 0.00000 0.00305 0.00316 2.64936 R34 2.82734 -0.02378 0.00000 -0.03363 -0.03364 2.79371 R35 2.62977 0.00016 0.00000 -0.01145 -0.01142 2.61835 R36 2.02897 0.00055 0.00000 0.00037 0.00037 2.02933 R37 2.72317 0.01274 0.00000 0.00925 0.00936 2.73253 R38 2.03156 0.00132 0.00000 0.00128 0.00128 2.03284 R39 2.80821 -0.01421 0.00000 0.00305 0.00295 2.81116 R40 2.02906 0.00002 0.00000 -0.00010 -0.00010 2.02896 R41 2.79919 -0.01927 0.00000 -0.02398 -0.02395 2.77524 R42 2.03309 0.00003 0.00000 -0.00003 -0.00003 2.03306 A1 1.90653 0.00031 0.00000 0.00185 0.00180 1.90833 A2 1.86071 -0.00025 0.00000 -0.00194 -0.00197 1.85874 A3 1.91534 -0.00088 0.00000 -0.00397 -0.00379 1.91155 A4 2.04434 -0.00084 0.00000 0.01199 0.01207 2.05640 A5 2.02559 -0.00030 0.00000 0.01130 0.01121 2.03680 A6 1.69678 0.00200 0.00000 -0.02231 -0.02253 1.67426 A7 1.88730 0.00025 0.00000 -0.00218 -0.00237 1.88494 A8 1.94936 -0.00051 0.00000 0.00529 0.00556 1.95492 A9 1.86002 0.00042 0.00000 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0.00979 0.00000 0.04561 0.04551 2.30419 D99 -0.93996 0.00750 0.00000 0.10072 0.10083 -0.83914 D100 -0.73498 0.00888 0.00000 0.01187 0.01187 -0.72311 D101 2.34956 0.00660 0.00000 0.06698 0.06719 2.41675 D102 0.12993 -0.00120 0.00000 0.00836 0.00852 0.13845 D103 -2.95910 -0.00267 0.00000 -0.00718 -0.00712 -2.96622 D104 -3.03781 0.00161 0.00000 -0.00407 -0.00400 -3.04181 D105 0.15634 0.00015 0.00000 -0.01961 -0.01964 0.13671 D106 1.25735 -0.00711 0.00000 0.00183 0.00204 1.25938 D107 -2.92223 -0.00004 0.00000 0.01039 0.01048 -2.91176 D108 -1.82737 -0.00473 0.00000 -0.05334 -0.05312 -1.88049 D109 0.27623 0.00234 0.00000 -0.04477 -0.04468 0.23156 D110 -2.38742 -0.00296 0.00000 0.04215 0.04226 -2.34516 D111 0.70782 -0.00404 0.00000 0.00395 0.00380 0.71162 D112 0.70376 -0.00154 0.00000 0.05726 0.05740 0.76116 D113 -2.48419 -0.00263 0.00000 0.01906 0.01895 -2.46524 D114 1.84798 0.00664 0.00000 -0.03590 -0.03578 1.81220 D115 -1.24629 0.00765 0.00000 0.00239 0.00214 -1.24416 D116 -0.29042 0.00033 0.00000 -0.04323 -0.04309 -0.33351 D117 2.89849 0.00133 0.00000 -0.00494 -0.00517 2.89332 Item Value Threshold Converged? Maximum Force 0.023780 0.000450 NO RMS Force 0.002980 0.000300 NO Maximum Displacement 0.157974 0.001800 NO RMS Displacement 0.039745 0.001200 NO Predicted change in Energy=-1.623419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:22:41 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 -0.252414 1.976504 2.111392 2 1 0 -0.388753 0.861054 2.133515 3 1 0 -0.914621 2.448242 2.888814 4 6 0 -0.439526 2.406130 0.663522 5 1 0 -0.619405 3.513581 0.650969 6 1 0 -1.314815 1.893684 0.182410 7 6 0 0.889442 2.084975 -0.053538 8 1 0 1.259609 1.111701 0.366142 9 1 0 0.684485 1.909430 -1.142190 10 6 0 2.049596 3.077959 0.115564 11 1 0 2.195211 3.372823 1.189160 12 1 0 1.863906 4.019233 -0.465360 13 6 0 3.405204 2.490022 -0.236974 14 1 0 3.606199 2.671431 -1.325214 15 1 0 3.415861 1.378416 -0.083116 16 6 0 4.510691 3.125541 0.604876 17 1 0 5.465937 3.134047 0.017298 18 1 0 4.256819 4.201231 0.795895 19 6 0 4.750171 2.381189 1.915743 20 1 0 3.812087 1.837552 2.214764 21 1 0 5.532120 1.596916 1.736894 22 6 0 5.183225 3.253599 3.088246 23 1 0 6.124507 3.807026 2.831317 24 1 0 4.386524 4.024150 3.265189 25 6 0 5.401769 2.445232 4.366972 26 1 0 5.882228 1.474316 4.074748 27 1 0 6.095609 2.962778 5.081789 28 6 0 4.080626 2.091887 5.041440 29 1 0 4.177964 1.122785 5.603325 30 1 0 3.779415 2.903413 5.758835 31 6 0 3.111334 2.000021 3.917399 32 6 0 3.267921 1.176000 2.794004 33 6 0 1.961592 2.927375 3.856774 34 6 0 2.211446 1.248343 1.900452 35 1 0 4.109226 0.522677 2.657675 36 6 0 1.643692 3.627782 2.632329 37 1 0 1.350909 3.085623 4.728108 38 6 0 1.199995 2.302194 2.182091 39 1 0 2.077955 0.583674 1.067874 40 1 0 0.953656 4.453045 2.616875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123969 0.000000 3 H 1.124918 1.834715 0.000000 4 C 1.521813 2.133241 2.275832 0.000000 5 H 2.151772 3.047465 2.496007 1.122034 0.000000 6 H 2.203753 2.393894 2.791471 1.122587 1.824064 7 C 2.450004 2.813355 3.470452 1.543850 2.194052 8 H 2.465764 2.429718 3.588522 2.156628 3.062816 9 H 3.386454 3.602940 4.369949 2.184195 2.736576 10 C 3.239720 3.864239 4.107803 2.635781 2.756808 11 H 2.964976 3.725273 3.662612 2.855281 2.869063 12 H 3.910397 4.669338 4.630195 3.030227 2.769243 13 C 4.376836 4.760973 5.332277 3.949668 4.246597 14 H 5.213644 5.585689 6.184308 4.515900 4.740279 15 H 4.316227 4.433532 5.360034 4.059270 4.623978 16 C 5.126114 5.609741 5.925295 5.002563 5.144957 17 H 6.198764 6.627388 7.030466 5.985145 6.130005 18 H 5.197415 5.875998 5.847826 5.029470 4.926604 19 C 5.022739 5.363467 5.748150 5.338692 5.631546 20 H 4.068189 4.313607 4.813424 4.561343 4.989253 21 H 5.809059 5.979593 6.603949 6.121071 6.534071 22 C 5.668455 6.138625 6.154031 6.181651 6.299081 23 H 6.673397 7.182495 7.169305 7.053253 7.093686 24 H 5.200370 5.838590 5.543219 5.716416 5.670463 25 C 6.105500 6.405318 6.487044 6.916487 7.155737 26 H 6.460712 6.593154 6.967936 7.243571 7.625752 27 H 7.077668 7.426743 7.363234 7.908155 8.063929 28 C 5.231991 5.472323 5.450988 6.300530 6.586936 29 H 5.705321 5.741340 5.921134 6.882575 7.297704 30 H 5.515310 5.889635 5.520704 6.633925 6.768472 31 C 3.817986 4.090244 4.179378 4.833347 5.184480 32 C 3.674170 3.729170 4.372785 4.449420 5.016790 33 C 2.975288 3.572594 3.072315 4.029134 4.157207 34 C 2.577852 2.639195 3.491263 3.146128 3.834870 35 H 4.629897 4.541042 5.385190 5.311797 5.944100 36 C 2.567745 3.469068 2.828792 3.115835 3.010056 37 H 3.263127 3.834977 2.986953 4.493131 4.548445 38 C 1.490155 2.145545 2.234365 2.237159 2.668709 39 H 2.908525 2.701329 3.968368 3.134096 4.004236 40 H 2.800603 3.864984 2.753842 3.153792 2.687359 6 7 8 9 10 6 H 0.000000 7 C 2.225087 0.000000 8 H 2.696835 1.122683 0.000000 9 H 2.398336 1.121600 1.800612 0.000000 10 C 3.567385 1.536415 2.133785 2.193384 0.000000 11 H 3.939757 2.215375 2.581740 3.139906 1.122835 12 H 3.878381 2.204662 3.083879 2.510060 1.121583 13 C 4.775990 2.554755 2.620514 2.925545 1.519087 14 H 5.205209 3.056446 3.286324 3.024989 2.159657 15 H 4.766057 2.623527 2.218646 2.977252 2.189658 16 C 5.969295 3.824884 3.831720 4.378473 2.509717 17 H 6.895242 4.695730 4.680253 5.070146 3.418214 18 H 6.061704 4.066855 4.325870 4.665844 2.568351 19 C 6.326624 4.344081 4.024535 5.109140 3.319524 20 H 5.515319 3.707866 3.234100 4.588704 3.008593 21 H 7.027447 4.999831 4.513174 5.646800 4.117059 22 C 7.246915 5.447299 5.233769 6.319972 4.322884 23 H 8.125337 6.220431 6.083510 6.998819 4.950935 24 H 6.822586 5.196531 5.163761 6.132057 4.034433 25 C 7.932671 6.327068 5.911212 7.272601 5.450861 26 H 8.192900 6.507194 5.937496 7.377148 5.738980 27 H 8.947696 7.365209 7.003621 8.314308 6.406784 28 C 7.263624 6.011863 5.547730 7.057219 5.418642 29 H 7.755723 6.613644 5.995415 7.637093 6.202273 30 H 7.620187 6.542589 6.216172 7.628286 5.905019 31 C 5.792430 4.551084 4.102368 5.612241 4.091845 32 C 5.323248 3.819934 3.151502 4.765049 3.503685 33 C 5.030340 4.141218 3.996745 5.258979 3.745274 34 C 3.975255 2.503143 1.810738 3.467898 2.561155 35 H 6.117747 4.489818 3.703835 5.300087 4.151371 36 C 4.214495 3.187951 3.407901 4.256737 2.607906 37 H 5.402794 4.906974 4.788680 6.023949 4.665168 38 C 3.238808 2.267524 2.172211 3.386866 2.365200 39 H 3.743135 2.219016 1.200387 2.929807 2.670048 40 H 4.197965 3.569732 4.040295 4.546758 3.057533 11 12 13 14 15 11 H 0.000000 12 H 1.806944 0.000000 13 C 2.068158 2.183173 0.000000 14 H 2.967308 2.364636 1.121416 0.000000 15 H 2.662016 3.086841 1.122254 1.803032 0.000000 16 C 2.400830 2.991582 1.527972 2.179351 2.173576 17 H 3.482517 3.740473 2.173946 2.339866 2.700951 18 H 2.256357 2.711073 2.172626 2.694939 3.073785 19 C 2.835327 4.084527 2.540664 3.449162 2.604107 20 H 2.454223 3.967141 2.569493 3.642690 2.376564 21 H 3.819531 4.916638 3.036044 3.773627 2.799773 22 C 3.542452 4.922620 3.847272 4.722771 4.086248 23 H 4.280722 5.391273 4.306218 4.990812 4.661419 24 H 3.088037 4.503401 3.947364 4.848769 4.376442 25 C 4.608788 6.192365 5.018426 5.972957 4.988508 26 H 5.052231 6.575416 5.075260 5.981053 4.835287 27 H 5.525739 7.056505 5.979215 6.879806 6.030547 28 C 4.476119 6.241262 5.336325 6.410557 5.216515 29 H 5.336556 7.111485 6.047776 7.122491 5.742975 30 H 4.859215 6.607180 6.021682 7.089963 6.048651 31 C 3.188597 4.984162 4.193480 5.308548 4.059957 32 C 2.924425 4.547382 3.306407 4.395305 2.888023 33 C 2.714621 4.458984 4.362805 5.442724 4.476260 34 C 2.240449 3.660011 2.745071 3.791495 2.324236 35 H 3.734076 5.198146 3.570027 4.553415 2.953808 36 C 1.565859 3.130081 3.553917 4.519756 3.946375 37 H 3.649586 5.301595 5.406192 6.473067 5.506947 38 C 1.767092 3.224593 3.278735 4.269350 3.300696 39 H 2.794245 3.768247 2.664279 3.524363 1.935558 40 H 2.178695 3.242980 4.243584 5.074466 4.775537 16 17 18 19 20 16 C 0.000000 17 H 1.121523 0.000000 18 H 1.121627 1.790827 0.000000 19 C 1.526363 2.164073 2.193173 0.000000 20 H 2.176857 3.040556 2.792482 1.124703 0.000000 21 H 2.159045 2.307415 3.048660 1.121835 1.801327 22 C 2.576010 3.086251 2.647850 1.524270 2.155964 23 H 2.832995 2.967376 2.790448 2.181762 3.099396 24 H 2.810726 3.536413 2.479031 2.156981 2.492907 25 C 3.925583 4.404344 4.140897 2.537165 2.743786 26 H 4.080156 4.403511 4.563869 2.601014 2.806593 27 H 4.751969 5.106358 4.825329 3.488882 3.834115 28 C 4.575642 5.314809 4.743946 3.209668 2.850771 29 H 5.395020 6.075176 5.709154 3.938181 3.482399 30 H 5.210317 5.988556 5.151992 3.998055 3.701022 31 C 3.767998 4.694780 3.987637 2.614900 1.848355 32 C 3.183939 4.046643 3.757976 2.102590 1.034062 33 C 4.136668 5.202377 4.032339 3.441234 2.703376 34 C 3.238659 4.206406 3.758077 2.780053 1.734361 35 H 3.339171 3.953671 4.125503 2.101271 1.418929 36 C 3.547182 4.657437 3.244960 3.423113 2.842749 37 H 5.194888 6.255201 5.015097 4.467730 3.732556 38 C 3.758487 4.855571 3.856431 3.561030 2.653297 39 H 3.548755 4.368814 4.231801 3.330267 2.427917 40 H 4.296849 5.371987 3.780247 4.381518 3.895270 21 22 23 24 25 21 H 0.000000 22 C 2.166213 0.000000 23 H 2.536389 1.121743 0.000000 24 H 3.088615 1.122404 1.804432 0.000000 25 C 2.766576 1.528515 2.176021 2.176610 0.000000 26 H 2.367102 2.151195 2.654497 3.064991 1.122013 27 H 3.656696 2.211613 2.403792 2.710630 1.122600 28 C 3.643056 2.525918 3.464650 2.642400 1.524854 29 H 4.124055 3.446236 4.321830 3.732064 2.185209 30 H 4.577654 3.037327 3.858282 2.800518 2.186149 31 C 3.282880 2.559626 3.677507 2.479634 2.376220 32 C 2.534018 2.841018 3.883783 3.096005 2.939130 33 C 4.360353 3.328058 4.376667 2.726386 3.511065 34 C 3.342921 3.776688 4.767118 3.781346 4.206474 35 H 2.006602 2.965940 3.857260 3.564588 2.878989 36 C 4.477286 3.588337 4.488812 2.842665 4.304713 37 H 5.352208 4.171811 5.187049 3.497988 4.117036 38 C 4.411681 4.194331 5.190071 3.780503 4.738045 39 H 3.661352 4.566520 5.465740 4.689836 5.039562 40 H 5.467556 4.421551 5.215461 3.519779 5.184579 26 27 28 29 30 26 H 0.000000 27 H 1.809746 0.000000 28 C 2.135804 2.195504 0.000000 29 H 2.316169 2.708309 1.124434 0.000000 30 H 3.049637 2.413849 1.124258 1.831300 0.000000 31 C 2.824709 3.344937 1.487089 2.179356 2.157159 32 C 2.926414 4.052450 2.559357 2.953523 3.469266 33 C 4.186918 4.311845 2.567445 3.349521 2.631138 34 C 4.272384 5.305366 3.751160 4.194548 4.481618 35 H 2.461148 3.971919 2.854045 3.006944 3.923502 36 C 4.968217 5.124612 3.755187 4.639436 3.855005 37 H 4.853457 4.759449 2.921821 3.551194 2.644473 38 C 5.117699 5.728146 4.064251 4.686592 4.450614 39 H 4.930216 6.157369 4.698364 5.027026 5.502842 40 H 5.940459 5.893757 4.607767 5.514135 4.500910 31 32 33 34 35 31 C 0.000000 32 C 1.401980 0.000000 33 C 1.478366 2.429669 0.000000 34 C 2.333001 1.385572 2.590130 0.000000 35 H 2.182943 1.073877 3.439876 2.168305 0.000000 36 C 2.540666 2.945419 1.445993 2.553374 3.964994 37 H 2.221458 3.326012 1.075732 3.480196 4.296941 38 C 2.599196 2.432914 1.943051 1.487601 3.443326 39 H 3.345699 2.178622 3.644782 1.073680 2.580165 40 H 3.516286 4.015747 2.209288 3.516449 5.040544 36 37 38 39 40 36 C 0.000000 37 H 2.184479 0.000000 38 C 1.468593 2.668097 0.000000 39 H 3.450028 4.492845 2.228363 0.000000 40 H 1.075848 2.546558 2.208140 4.316883 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): 0.9633373 0.4975361 0.3837312 Leave Link 202 at Mon Nov 16 12:22:42 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 Mon Nov 16 12:22:42 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= 588.007169871 ECS= 6.800166857 EG= 0.790549041 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 595.597885770 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 683.0377372782 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 Mon Nov 16 12:22:42 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 Mon Nov 16 12:22:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:22:43 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 Mon Nov 16 12:22:43 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= 0.487320866557980 DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.487320866557980 IErMin= 1 ErrMin= 4.73D-03 ErrMax= 4.73D-03 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.93D-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=9.36D-04 MaxDP=9.85D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.480585696341109 Delta-E= -0.006735170217 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.480585696341109 IErMin= 2 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: -0.507D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.150D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=6.57D-04 MaxDP=6.96D-03 DE=-6.74D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.478998842613237 Delta-E= -0.001586853728 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.478998842613237 IErMin= 3 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.194D+00-0.705D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+00-0.703D+00 0.151D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=3.63D-03 DE=-1.59D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.478785509219961 Delta-E= -0.000213333393 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.478785509219961 IErMin= 4 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.787D-01 0.312D+00-0.890D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.786D-01 0.311D+00-0.888D+00 0.166D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.39D-04 MaxDP=3.58D-03 DE=-2.13D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.478670331924377 Delta-E= -0.000115177296 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.478670331924377 IErMin= 5 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 5.26D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.219D-01 0.814D-01-0.148D+00-0.620D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.813D-01-0.148D+00-0.619D+00 0.171D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=3.84D-03 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.478566699036264 Delta-E= -0.000103632888 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.478566699036264 IErMin= 6 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 3.53D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.503D-02-0.169D-01 0.543D-01-0.251D+00-0.268D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.502D-02-0.169D-01 0.542D-01-0.250D+00-0.268D+00 0.148D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=3.23D-03 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.478493539018700 Delta-E= -0.000073160018 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.478493539018700 IErMin= 7 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 2.56D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.623D-02-0.200D-01 0.464D-01-0.346D-02-0.476D+00-0.918D-01 Coeff-Com: 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.622D-02-0.199D-01 0.464D-01-0.346D-02-0.476D+00-0.917D-01 Coeff: 0.154D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=3.62D-03 DE=-7.32D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.478431379070912 Delta-E= -0.000062159948 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.478431379070912 IErMin= 8 ErrMin= 9.33D-05 ErrMax= 9.33D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.135D-01-0.405D-01 0.869D-01 0.224D-01-0.575D+00 Coeff-Com: 0.345D+00 0.115D+01 Coeff: -0.278D-02 0.135D-01-0.405D-01 0.869D-01 0.224D-01-0.575D+00 Coeff: 0.345D+00 0.115D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.13D-03 DE=-6.22D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.478404332935156 Delta-E= -0.000027046136 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.478404332935156 IErMin= 9 ErrMin= 6.43D-05 ErrMax= 6.43D-05 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-03-0.428D-02 0.133D-01-0.181D-01-0.145D-01-0.167D-01 Coeff-Com: -0.497D+00 0.569D-01 0.148D+01 Coeff: 0.992D-03-0.428D-02 0.133D-01-0.181D-01-0.145D-01-0.167D-01 Coeff: -0.497D+00 0.569D-01 0.148D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=3.30D-03 DE=-2.70D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.478383527420533 Delta-E= -0.000020805515 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.478383527420533 IErMin=10 ErrMin= 4.02D-05 ErrMax= 4.02D-05 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-03-0.364D-02 0.102D-01-0.124D-01 0.149D-01-0.130D-01 Coeff-Com: -0.365D+00-0.109D+00 0.116D+01 0.315D+00 Coeff: 0.880D-03-0.364D-02 0.102D-01-0.124D-01 0.149D-01-0.130D-01 Coeff: -0.365D+00-0.109D+00 0.116D+01 0.315D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.52D-04 DE=-2.08D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.478381319896471 Delta-E= -0.000002207524 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.478381319896471 IErMin=11 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.108D-01 0.252D-01-0.217D-01 0.799D-02-0.158D-01 Coeff-Com: 0.984D-01-0.304D-01-0.486D+00 0.430D-01 0.139D+01 Coeff: 0.291D-02-0.108D-01 0.252D-01-0.217D-01 0.799D-02-0.158D-01 Coeff: 0.984D-01-0.304D-01-0.486D+00 0.430D-01 0.139D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.63D-05 MaxDP=1.12D-03 DE=-2.21D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.478379140745460 Delta-E= -0.000002179151 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.478379140745460 IErMin=12 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.356D-02 0.785D-02-0.432D-02 0.645D-02-0.134D-01 Coeff-Com: 0.596D-01-0.119D-01-0.273D+00-0.899D-01 0.717D+00 0.604D+00 Coeff: 0.102D-02-0.356D-02 0.785D-02-0.432D-02 0.645D-02-0.134D-01 Coeff: 0.596D-01-0.119D-01-0.273D+00-0.899D-01 0.717D+00 0.604D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.16D-04 DE=-2.18D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.478378918427552 Delta-E= -0.000000222318 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.478378918427552 IErMin=13 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.435D-02-0.114D-01 0.216D-01-0.607D-02 0.243D-02 Coeff-Com: -0.235D-01-0.435D-02 0.859D-01 0.642D-01-0.483D+00-0.189D+00 Coeff-Com: 0.154D+01 Coeff: -0.117D-02 0.435D-02-0.114D-01 0.216D-01-0.607D-02 0.243D-02 Coeff: -0.235D-01-0.435D-02 0.859D-01 0.642D-01-0.483D+00-0.189D+00 Coeff: 0.154D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.25D-04 DE=-2.22D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.478378794497303 Delta-E= -0.000000123930 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.478378794497303 IErMin=14 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 4.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.142D-02-0.413D-02 0.801D-02-0.214D-02 0.178D-02 Coeff-Com: -0.110D-01 0.143D-03 0.407D-01 0.224D-01-0.188D+00-0.104D+00 Coeff-Com: 0.391D+00 0.845D+00 Coeff: -0.381D-03 0.142D-02-0.413D-02 0.801D-02-0.214D-02 0.178D-02 Coeff: -0.110D-01 0.143D-03 0.407D-01 0.224D-01-0.188D+00-0.104D+00 Coeff: 0.391D+00 0.845D+00 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.23D-05 DE=-1.24D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.478378782004029 Delta-E= -0.000000012493 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.478378782004029 IErMin=15 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.122D-02 0.305D-02-0.577D-02 0.350D-02-0.131D-02 Coeff-Com: 0.439D-02-0.608D-04-0.148D-01-0.109D-01 0.826D-01 0.572D-01 Coeff-Com: -0.383D+00-0.263D+00 0.153D+01 Coeff: 0.336D-03-0.122D-02 0.305D-02-0.577D-02 0.350D-02-0.131D-02 Coeff: 0.439D-02-0.608D-04-0.148D-01-0.109D-01 0.826D-01 0.572D-01 Coeff: -0.383D+00-0.263D+00 0.153D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=3.79D-05 DE=-1.25D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.478378776517729 Delta-E= -0.000000005486 Rises=F Damp=F DIIS: error= 9.00D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.478378776517729 IErMin=16 ErrMin= 9.00D-07 ErrMax= 9.00D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-04 0.853D-04-0.220D-03 0.434D-03-0.489D-03 0.232D-03 Coeff-Com: -0.428D-03 0.547D-03 0.660D-03 0.132D-02-0.447D-02-0.894D-02 Coeff-Com: 0.492D-01 0.205D-01-0.425D+00 0.137D+01 Coeff: -0.233D-04 0.853D-04-0.220D-03 0.434D-03-0.489D-03 0.232D-03 Coeff: -0.428D-03 0.547D-03 0.660D-03 0.132D-02-0.447D-02-0.894D-02 Coeff: 0.492D-01 0.205D-01-0.425D+00 0.137D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=1.05D-05 DE=-5.49D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.478378775969304 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.478378775969304 IErMin=17 ErrMin= 3.52D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 8.07D-12 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-06-0.237D-05-0.795D-05 0.261D-04-0.136D-04-0.102D-03 Coeff-Com: 0.951D-04-0.113D-04 0.118D-03 0.312D-03-0.200D-02-0.885D-03 Coeff-Com: 0.107D-01 0.158D-01-0.403D-01-0.446D+00 0.146D+01 Coeff: 0.463D-06-0.237D-05-0.795D-05 0.261D-04-0.136D-04-0.102D-03 Coeff: 0.951D-04-0.113D-04 0.118D-03 0.312D-03-0.200D-02-0.885D-03 Coeff: 0.107D-01 0.158D-01-0.403D-01-0.446D+00 0.146D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=4.99D-06 DE=-5.48D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.478378775867782 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.478378775867782 IErMin=18 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 9.37D-13 BMatP= 8.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.364D-04 0.783D-04-0.498D-04-0.600D-04 0.136D-03 Coeff-Com: -0.117D-03 0.111D-04 0.101D-03 0.674D-04-0.139D-03-0.368D-03 Coeff-Com: -0.119D-03-0.410D-02 0.100D-01 0.143D+00-0.697D+00 0.155D+01 Coeff: 0.104D-04-0.364D-04 0.783D-04-0.498D-04-0.600D-04 0.136D-03 Coeff: -0.117D-03 0.111D-04 0.101D-03 0.674D-04-0.139D-03-0.368D-03 Coeff: -0.119D-03-0.410D-02 0.100D-01 0.143D+00-0.697D+00 0.155D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.24D-08 MaxDP=1.56D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.478378775858005 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.478378775858005 IErMin=19 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 9.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-06 0.128D-05-0.375D-05-0.120D-04 0.367D-04-0.183D-04 Coeff-Com: -0.789D-05 0.228D-04-0.706D-04-0.192D-04 0.280D-03 0.805D-04 Coeff-Com: -0.759D-03 0.255D-03-0.561D-04-0.132D-01 0.842D-01-0.445D+00 Coeff-Com: 0.137D+01 Coeff: -0.299D-06 0.128D-05-0.375D-05-0.120D-04 0.367D-04-0.183D-04 Coeff: -0.789D-05 0.228D-04-0.706D-04-0.192D-04 0.280D-03 0.805D-04 Coeff: -0.759D-03 0.255D-03-0.561D-04-0.132D-01 0.842D-01-0.445D+00 Coeff: 0.137D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=4.60D-07 DE=-9.78D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.478378775857095 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.478378775857095 IErMin=20 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-06 0.123D-05-0.186D-05 0.274D-05-0.653D-05-0.126D-05 Coeff-Com: 0.924D-05-0.332D-06-0.205D-04-0.522D-05 0.851D-04 0.232D-04 Coeff-Com: -0.205D-03-0.377D-03 0.110D-02 0.141D-02-0.779D-02 0.497D-01 Coeff-Com: -0.419D+00 0.137D+01 Coeff: -0.406D-06 0.123D-05-0.186D-05 0.274D-05-0.653D-05-0.126D-05 Coeff: 0.924D-05-0.332D-06-0.205D-04-0.522D-05 0.851D-04 0.232D-04 Coeff: -0.205D-03-0.377D-03 0.110D-02 0.141D-02-0.779D-02 0.497D-01 Coeff: -0.419D+00 0.137D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=1.64D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=8.73D-09 MaxDP=1.64D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.478378775857 A.U. after 21 cycles Convg = 0.8730D-08 -V/T = 1.0033 KE=-1.445265264470D+02 PE=-1.161488367496D+03 EE= 6.234555354410D+02 Leave Link 502 at Mon Nov 16 12:22:43 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 Mon Nov 16 12:22:43 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 Mon Nov 16 12:22:44 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 203.1381094850 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 Mon Nov 16 12:22:44 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 1.815D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:22:44 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:22:44 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= -230.890737557598 Leave Link 401 at Mon Nov 16 12:22:45 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 Mon Nov 16 12:22:47 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 -0.000277 CU -0.000412 UV -0.000292 TOTAL -230.550683 ITN= 1 MaxIt= 64 E= -230.5497014200 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5510360479 DE=-1.33D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5512425710 DE=-2.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5513039583 DE=-6.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5513302308 DE=-2.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5513428077 DE=-1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5513498005 DE=-6.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5513535744 DE=-3.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5513558323 DE=-2.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5513571422 DE=-1.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5513579527 DE=-8.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5513584473 DE=-4.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5513587610 DE=-3.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5513589595 DE=-1.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5513590880 DE=-1.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5513591714 DE=-8.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5513592264 DE=-5.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5513592629 DE=-3.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5513592872 DE=-2.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5513593036 DE=-1.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5513593146 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5513593221 DE=-7.51D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5695167348 ( 9) 0.8642088 ( 22) 0.2523906 ( 20) 0.2150906 ( 64)-0.1527184 ( 23)-0.1126926 ( 6)-0.1052988 ( 1)-0.0995896 ( 2) 0.0959649 ( 38)-0.0900428 ( 78) 0.0842171 ( 152)-0.0837736 ( 7)-0.0799611 ( 131)-0.0710594 ( 21) 0.0703134 ( 53)-0.0667950 ( 68) 0.0646797 ( 106)-0.0451075 ( 96) 0.0438439 ( 48)-0.0425937 ( 19) 0.0395764 ( 109) 0.0385941 ( 26) 0.0384876 ( 45)-0.0371700 ( 108)-0.0342739 ( 5) 0.0335016 ( 128) 0.0305601 ( 81) 0.0301887 ( 77)-0.0283097 ( 14) 0.0277821 ( 166)-0.0277627 ( 43)-0.0273487 ( 105) 0.0271131 ( 154) 0.0254636 ( 168)-0.0248503 ( 46) 0.0232114 ( 13)-0.0227321 ( 66) 0.0225775 ( 56)-0.0201810 ( 169) 0.0197369 ( 36) 0.0195348 ( 116)-0.0188277 ( 75)-0.0181907 ( 100)-0.0176427 ( 11) 0.0168089 ( 156) 0.0160116 ( 134) 0.0158016 ( 149) 0.0155697 ( 86)-0.0155179 ( 142)-0.0149115 ( 47)-0.0145772 ( ( 2) EIGENVALUE -230.5513593273 ( 1) 0.8318105 ( 14)-0.2557365 ( 5)-0.2442594 ( 13) 0.1881604 ( 4)-0.1683101 ( 11)-0.1482154 ( 47) 0.1099178 ( 9) 0.1004827 ( 52)-0.0800307 ( 17) 0.0746357 ( 30)-0.0717072 ( 101)-0.0694158 ( 69)-0.0663877 ( 28) 0.0624260 ( 37)-0.0588382 ( 41)-0.0579470 ( 73)-0.0506551 ( 67) 0.0476486 ( 58)-0.0442245 ( 22) 0.0428452 ( 49) 0.0422760 ( 32)-0.0407256 ( 125) 0.0397002 ( 88)-0.0392513 ( 57)-0.0378621 ( 80)-0.0363988 ( 59) 0.0355776 ( 24) 0.0320147 ( 65)-0.0319445 ( 91) 0.0288352 ( 29)-0.0269850 ( 55)-0.0268214 ( 160)-0.0259846 ( 3)-0.0255252 ( 12) 0.0253666 ( 112) 0.0252239 ( 162) 0.0247588 ( 63) 0.0247480 ( 71)-0.0231276 ( 158) 0.0227670 ( 137) 0.0227461 ( 123)-0.0225314 ( 144)-0.0222900 ( 35) 0.0218923 ( 115) 0.0218328 ( 146) 0.0214573 ( 139) 0.0208110 ( 25)-0.0187100 ( 143) 0.0179821 ( 40)-0.0179146 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193432D+01 2 -0.216239D-03 0.180152D+01 3 0.937137D-03 -0.668589D-01 0.171230D+01 4 0.636536D-02 0.380119D+00 0.645613D-01 0.174573D+00 5 0.489470D-01 -0.217646D+00 -0.424565D+00 -0.272558D-01 0.301328D+00 6 -0.120713D-02 -0.205189D-01 0.581383D-01 -0.182678D-02 0.341364D-01 6 6 0.759603D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191656D+01 2 0.215906D-03 0.977509D+00 3 -0.937183D-03 0.668590D-01 0.182469D+01 4 -0.636519D-02 -0.380119D+00 -0.645618D-01 0.152417D+00 5 -0.489471D-01 0.217645D+00 0.424565D+00 0.272559D-01 0.103614D+01 6 0.120713D-02 0.205188D-01 -0.581383D-01 0.182702D-02 -0.341364D-01 6 6 0.926798D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192544D+01 2 -0.166349D-06 0.138951D+01 3 -0.232559D-07 0.661902D-07 0.176849D+01 4 0.851778D-07 0.152483D-07 -0.248198D-06 0.163495D+00 5 -0.522045D-07 -0.510959D-06 -0.249148D-07 0.686065D-07 0.668735D+00 6 -0.304976D-08 -0.406875D-07 0.220525D-07 0.124212D-06 0.144989D-07 6 6 0.843200D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:28:13 2009, MaxMem= 104857600 cpu: 326.1 (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 Mon Nov 16 12:28:14 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 Mon Nov 16 12:28:14 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= -0.0181574 Derivative Coupling 0.0015505815 0.0039633495 -0.0020972311 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029465247 0.0061050434 -0.0032503107 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0212569423 -0.0341156164 -0.0268601734 0.0189371260 0.0169934607 0.0400956543 -0.0360437401 0.0368466643 -0.0198990067 -0.0470717507 0.0194731435 -0.0154818853 0.0005282985 0.0004906139 0.0006449948 0.0148064407 0.0051224161 0.0509571671 0.0016985360 0.0004096715 0.0046558500 0.0249975157 -0.0496019831 -0.0368078059 -0.0042781513 -0.0066446920 0.0057505083 0.0006716768 0.0009579287 0.0022922387 Unscaled Gradient Difference 0.0032279864 -0.0069966661 0.0264890272 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0101660007 0.0085321520 -0.0081527805 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0384724585 -0.0247870120 -0.0139868345 0.0046866741 -0.0124580010 0.0237762096 -0.1060218624 -0.0231118265 -0.0571798670 0.0066274694 -0.0072828646 -0.0134025424 0.0002329144 0.0005601735 0.0000736640 0.0598284705 0.0855986330 -0.0305627128 -0.0154459190 -0.0234044882 -0.0083271144 -0.0127384821 -0.0004467249 0.0865106707 0.0069423264 0.0031122979 -0.0045990150 0.0040219632 0.0006843270 -0.0006387049 Gradient of iOther State -0.0022718589 -0.0021217499 0.0024497753 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007387530 0.0020917234 0.0018832928 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0060587881 0.0013930208 0.0115297844 -0.0078526777 -0.0037833067 -0.0168307623 0.0144091784 0.0033974047 0.0079229415 0.0217834522 -0.0113421388 0.0057504298 -0.0004834715 0.0002309986 -0.0003457158 -0.0006137557 -0.0037560907 0.0031631792 -0.0011043293 0.0005192015 -0.0026881400 -0.0167082364 0.0122655036 -0.0096425902 -0.0004773799 0.0015124344 -0.0008079404 -0.0013608862 -0.0004070009 -0.0023842545 Gradient of iVec State. 0.0009561275 -0.0091184160 0.0289388025 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0109047537 0.0106238753 -0.0062694877 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0324136704 -0.0233939912 -0.0024570501 -0.0031660036 -0.0162413077 0.0069454474 -0.0916126840 -0.0197144218 -0.0492569255 0.0284109215 -0.0186250035 -0.0076521126 -0.0002505570 0.0007911721 -0.0002720517 0.0592147148 0.0818425423 -0.0273995336 -0.0165502483 -0.0228852867 -0.0110152544 -0.0294467185 0.0118187787 0.0768680805 0.0064649465 0.0046247324 -0.0054069553 0.0026610770 0.0002773261 -0.0030229594 The angle between DerCp and UGrDif has cos= 0.108 and it is: 1.462 rad or : 83.78 degrees. The length**2 of DerCp is:0.0180 and GrDif is:0.0398 But the length of DerCp is:0.1340 and GrDif is:0.1995 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1340) and UGrDif(L=0.1995) is 83.78 degs Angle of Force (L=0.1856) and UGrDif(L=0.1995) is 12.82 degs Angle of Force (L=0.1856) and DerCp (L=0.1340) is 92.17 degs Projected Gradient of iVec State. -0.0017071889 -0.0018723656 0.0041020905 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0021274949 0.0039878812 0.0005910850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012296822 -0.0074104184 0.0050315062 -0.0036763958 -0.0013404912 -0.0069035576 -0.0011430867 0.0089995606 -0.0005572289 0.0128336852 -0.0079952913 0.0015867040 -0.0003589635 0.0003735517 -0.0002102036 0.0070494143 0.0039769829 0.0110203037 -0.0019721299 -0.0012310447 -0.0024036345 -0.0126773274 0.0022528334 -0.0102725774 -0.0007943432 0.0004195249 -0.0000113155 -0.0009108411 -0.0001607235 -0.0019731719 Projected Ivec Gradient: RMS= 0.00285 MAX= 0.01283 Leave Link 1003 at Mon Nov 16 12:29:36 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.091612684 RMS 0.016940654 Leave Link 716 at Mon Nov 16 12:29:36 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 Mon Nov 16 12:29:37 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= 86.273661180 ECS= 2.185336271 EG= 0.230352773 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.689350225 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 119.9737720593 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 Mon Nov 16 12:29:39 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 Mon Nov 16 12:29:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:29:39 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 Mon Nov 16 12:29:39 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= 0.230450745010188 DIIS: error= 3.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.230450745010188 IErMin= 1 ErrMin= 3.24D-03 ErrMax= 3.24D-03 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-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=1.33D-03 MaxDP=8.27D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.228989614507810 Delta-E= -0.001461130502 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.228989614507810 IErMin= 2 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.563D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D+00 0.155D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=6.55D-03 DE=-1.46D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.228524662278261 Delta-E= -0.000464952230 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.228524662278261 IErMin= 3 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 6.92D-06 BMatP= 6.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.280D+00-0.926D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.279D+00-0.923D+00 0.164D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=6.93D-04 MaxDP=3.50D-03 DE=-4.65D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.228403134199724 Delta-E= -0.000121528079 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.228403134199724 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 6.92D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.379D+00 0.128D+01-0.260D+01 0.270D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.378D+00 0.128D+01-0.260D+01 0.270D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=9.35D-04 MaxDP=5.17D-03 DE=-1.22D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.228282039398522 Delta-E= -0.000121094801 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.228282039398522 IErMin= 5 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 3.21D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.356D+00-0.122D+01 0.263D+01-0.394D+01 0.318D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.355D+00-0.122D+01 0.262D+01-0.393D+01 0.317D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.45D-03 MaxDP=7.89D-03 DE=-1.21D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.228155223934650 Delta-E= -0.000126815464 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.228155223934650 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 7.54D-07 BMatP= 1.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.232D-01 0.556D-01-0.700D-01 0.231D+00-0.110D+01 0.191D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.556D-01-0.699D-01 0.230D+00-0.110D+01 0.191D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=6.26D-03 DE=-1.27D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.228104988967999 Delta-E= -0.000050234967 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.228104988967999 IErMin= 7 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 7.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-01-0.173D+00 0.355D+00-0.487D+00 0.407D+00-0.556D+00 Coeff-Com: 0.140D+01 Coeff: 0.512D-01-0.173D+00 0.355D+00-0.487D+00 0.407D+00-0.556D+00 Coeff: 0.140D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=4.23D-04 MaxDP=2.15D-03 DE=-5.02D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.228098571743374 Delta-E= -0.000006417225 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.228098571743374 IErMin= 8 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-04-0.117D-02 0.619D-02 0.638D-02-0.432D-01 0.579D-01 Coeff-Com: -0.433D+00 0.141D+01 Coeff: 0.611D-04-0.117D-02 0.619D-02 0.638D-02-0.432D-01 0.579D-01 Coeff: -0.433D+00 0.141D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=9.06D-04 DE=-6.42D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.228097744293933 Delta-E= -0.000000827449 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.228097744293933 IErMin= 9 ErrMin= 5.40D-06 ErrMax= 5.40D-06 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.502D-02 0.104D-01-0.153D-01 0.368D-01-0.508D-01 Coeff-Com: 0.107D+00-0.475D+00 0.139D+01 Coeff: 0.138D-02-0.502D-02 0.104D-01-0.153D-01 0.368D-01-0.508D-01 Coeff: 0.107D+00-0.475D+00 0.139D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.48D-04 DE=-8.27D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.228097699073885 Delta-E= -0.000000045220 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.228097699073885 IErMin=10 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.192D-02 0.229D-02-0.231D-02-0.799D-02 0.172D-01 Coeff-Com: -0.122D-01 0.928D-01-0.591D+00 0.150D+01 Coeff: 0.705D-03-0.192D-02 0.229D-02-0.231D-02-0.799D-02 0.172D-01 Coeff: -0.122D-01 0.928D-01-0.591D+00 0.150D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=4.03D-05 DE=-4.52D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.228097692222960 Delta-E= -0.000000006851 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.228097692222960 IErMin=11 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 9.53D-11 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.161D-02-0.293D-02 0.352D-02-0.183D-03-0.164D-02 Coeff-Com: -0.429D-02 0.807D-02 0.211D-01-0.298D+00 0.127D+01 Coeff: -0.488D-03 0.161D-02-0.293D-02 0.352D-02-0.183D-03-0.164D-02 Coeff: -0.429D-02 0.807D-02 0.211D-01-0.298D+00 0.127D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.11D-05 DE=-6.85D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.228097691150481 Delta-E= -0.000000001072 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.228097691150481 IErMin=12 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 9.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.262D-02 0.547D-02-0.669D-02 0.489D-02-0.425D-02 Coeff-Com: 0.746D-02-0.266D-01 0.103D+00-0.212D+00-0.423D+00 0.155D+01 Coeff: 0.753D-03-0.262D-02 0.547D-02-0.669D-02 0.489D-02-0.425D-02 Coeff: 0.746D-02-0.266D-01 0.103D+00-0.212D+00-0.423D+00 0.155D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.46D-05 DE=-1.07D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.228097690827326 Delta-E= -0.000000000323 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.228097690827326 IErMin=13 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.799D-03-0.172D-02 0.209D-02-0.151D-02 0.160D-02 Coeff-Com: -0.303D-02 0.118D-01-0.484D-01 0.119D+00 0.129D+00-0.844D+00 Coeff-Com: 0.163D+01 Coeff: -0.225D-03 0.799D-03-0.172D-02 0.209D-02-0.151D-02 0.160D-02 Coeff: -0.303D-02 0.118D-01-0.484D-01 0.119D+00 0.129D+00-0.844D+00 Coeff: 0.163D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=2.75D-06 DE=-3.23D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.228097690806180 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.228097690806180 IErMin=14 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-04-0.225D-03 0.511D-03-0.647D-03 0.523D-03-0.681D-03 Coeff-Com: 0.133D-02-0.522D-02 0.221D-01-0.582D-01-0.257D-01 0.334D+00 Coeff-Com: -0.847D+00 0.158D+01 Coeff: 0.610D-04-0.225D-03 0.511D-03-0.647D-03 0.523D-03-0.681D-03 Coeff: 0.133D-02-0.522D-02 0.221D-01-0.582D-01-0.257D-01 0.334D+00 Coeff: -0.847D+00 0.158D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=6.13D-07 DE=-2.11D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.228097690805086 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.20D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.228097690805086 IErMin=15 ErrMin= 9.20D-09 ErrMax= 9.20D-09 EMaxC= 1.00D-01 BMatC= 7.42D-15 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.487D-04-0.128D-03 0.177D-03-0.173D-03 0.275D-03 Coeff-Com: -0.515D-03 0.213D-02-0.961D-02 0.261D-01 0.161D-02-0.122D+00 Coeff-Com: 0.352D+00-0.855D+00 0.161D+01 Coeff: -0.118D-04 0.487D-04-0.128D-03 0.177D-03-0.173D-03 0.275D-03 Coeff: -0.515D-03 0.213D-02-0.961D-02 0.261D-01 0.161D-02-0.122D+00 Coeff: 0.352D+00-0.855D+00 0.161D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=1.16D-07 DE=-1.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.228097690805086 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.32D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.228097690805086 IErMin=16 ErrMin= 2.32D-09 ErrMax= 2.32D-09 EMaxC= 1.00D-01 BMatC= 4.97D-16 BMatP= 7.42D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.19D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.344D-05 0.188D-04-0.332D-04 0.504D-04-0.103D-03 0.180D-03 Coeff-Com: -0.777D-03 0.364D-02-0.102D-01 0.281D-02 0.385D-01-0.124D+00 Coeff-Com: 0.326D+00-0.795D+00 0.156D+01 Coeff: -0.344D-05 0.188D-04-0.332D-04 0.504D-04-0.103D-03 0.180D-03 Coeff: -0.777D-03 0.364D-02-0.102D-01 0.281D-02 0.385D-01-0.124D+00 Coeff: 0.326D+00-0.795D+00 0.156D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=5.45D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=6.90D-09 MaxDP=5.45D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.228097690805 A.U. after 17 cycles Convg = 0.6905D-08 -V/T = 1.0046 KE=-4.944124884904D+01 PE=-1.696573198386D+02 EE= 9.935289431920D+01 Leave Link 502 at Mon Nov 16 12:29:40 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 Mon Nov 16 12:29:40 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: 0.228097690805 ONIOM: gridpoint 2 method: high system: model energy: -230.551359327264 ONIOM: gridpoint 3 method: low system: real energy: 0.478378775857 ONIOM: extrapolated energy = -230.301078242212 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=0.1336) and UGrDif(L=0.2020) is 84.21 degs Angle of Force (L=0.1876) and UGrDif(L=0.2020) is 12.61 degs Angle of Force (L=0.1876) and DerCp (L=0.1336) is 92.65 degs Conical Intersection: SCoef= 0.17978067 EDif= -0.01815741 (' Scaled Projected Gradient of iVec State. ') -0.0008070605 -0.0022641188 0.0064461492 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028848967 0.0040256695 -0.0006531243 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0093999905 -0.0105091367 0.0021378390 -0.0027517067 -0.0035371845 -0.0024296913 -0.0205387982 0.0049449486 -0.0110195371 0.0138547052 -0.0092424463 -0.0009075644 -0.0003146112 0.0004771950 -0.0001943217 0.0179730029 0.0195434035 0.0056672097 -0.0047708476 -0.0054802104 -0.0038979487 -0.0152017407 0.0011155989 0.0077555477 0.0004499296 0.0009589988 -0.0008242791 -0.0001777600 -0.0000327176 -0.0020802789 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:29:40 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 0.000807060 0.002264119 -0.006446149 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 -0.002884897 -0.004025669 0.000653124 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.009399991 0.010509137 -0.002137839 32 6 0.002751707 0.003537185 0.002429691 33 6 0.020538798 -0.004944949 0.011019537 34 6 -0.013854705 0.009242446 0.000907564 35 1 0.000314611 -0.000477195 0.000194322 36 6 -0.017973003 -0.019543404 -0.005667210 37 1 0.004770848 0.005480210 0.003897949 38 6 0.015201741 -0.001115599 -0.007755548 39 1 -0.000449930 -0.000958999 0.000824279 40 1 0.000177760 0.000032718 0.002080279 ------------------------------------------------------------------- Cartesian Forces: Max 0.020538798 RMS 0.004331724 Leave Link 716 at Mon Nov 16 12:29:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015242130 RMS 0.002553101 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 --- 0.00489 0.00535 0.00544 0.00574 0.00716 Eigenvalues --- 0.00823 0.01097 0.01252 0.01522 0.01864 Eigenvalues --- 0.01924 0.02130 0.02163 0.02329 0.02607 Eigenvalues --- 0.02838 0.03009 0.03401 0.03515 0.03613 Eigenvalues --- 0.03894 0.03958 0.04062 0.04370 0.04724 Eigenvalues --- 0.04802 0.04909 0.04958 0.04975 0.05021 Eigenvalues --- 0.05099 0.05500 0.05588 0.05940 0.06492 Eigenvalues --- 0.07001 0.07238 0.07308 0.07621 0.07760 Eigenvalues --- 0.08128 0.08175 0.08313 0.08367 0.08380 Eigenvalues --- 0.08433 0.08538 0.08836 0.09195 0.09302 Eigenvalues --- 0.10316 0.11660 0.11917 0.12155 0.12240 Eigenvalues --- 0.12464 0.12524 0.13287 0.13491 0.15103 Eigenvalues --- 0.15847 0.16001 0.16021 0.16591 0.17939 Eigenvalues --- 0.20898 0.21552 0.21615 0.21912 0.21942 Eigenvalues --- 0.23495 0.24314 0.25588 0.27643 0.29532 Eigenvalues --- 0.29878 0.30226 0.30259 0.30455 0.30518 Eigenvalues --- 0.30628 0.30702 0.30821 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34298 0.34801 0.35264 Eigenvalues --- 0.36482 0.36490 0.36530 0.36596 0.39540 Eigenvalues --- 0.42637 0.45566 0.69237 1.768351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 79.16 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.03799067 RMS(Int)= 0.00061841 Iteration 2 RMS(Cart)= 0.00097105 RMS(Int)= 0.00014764 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00014764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12399 0.00000 0.00000 -0.00001 -0.00001 2.12398 R2 2.12579 0.00000 0.00000 0.00005 0.00005 2.12583 R3 2.87581 -0.00037 0.00000 0.00338 0.00320 2.87901 R4 2.81599 -0.00047 0.00000 -0.00173 -0.00159 2.81440 R5 2.12034 0.00000 0.00000 -0.00002 -0.00002 2.12031 R6 2.12138 0.00000 0.00000 0.00001 0.00001 2.12139 R7 2.91745 -0.00094 0.00000 0.00597 0.00582 2.92328 R8 2.12156 0.00000 0.00000 0.00005 0.00005 2.12162 R9 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11950 R10 2.90340 -0.00011 0.00000 0.00666 0.00649 2.90990 R11 2.12185 0.00102 0.00000 0.00005 0.00037 2.12222 R12 2.11949 0.00000 0.00000 -0.00004 -0.00004 2.11945 R13 2.87066 -0.00022 0.00000 -0.00052 -0.00038 2.87028 R14 2.95904 0.00116 0.00000 -0.01620 -0.01582 2.94322 R15 2.11917 0.00000 0.00000 -0.00001 -0.00001 2.11916 R16 2.12075 0.00000 0.00000 0.00007 0.00007 2.12083 R17 2.88745 -0.00030 0.00000 0.00004 -0.00013 2.88732 R18 2.11937 0.00000 0.00000 0.00001 0.00001 2.11938 R19 2.11957 0.00000 0.00000 -0.00005 -0.00005 2.11951 R20 2.88441 -0.00058 0.00000 0.00094 0.00088 2.88529 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R22 2.11996 0.00000 0.00000 0.00001 0.00001 2.11997 R23 2.88045 -0.00024 0.00000 0.00010 -0.00015 2.88030 R24 2.11979 0.00000 0.00000 0.00003 0.00003 2.11982 R25 2.12104 0.00000 0.00000 -0.00001 -0.00001 2.12103 R26 2.88847 -0.00057 0.00000 0.00127 0.00122 2.88970 R27 2.12030 0.00000 0.00000 -0.00003 -0.00003 2.12027 R28 2.12141 0.00000 0.00000 0.00002 0.00002 2.12143 R29 2.88156 -0.00006 0.00000 0.00152 0.00147 2.88302 R30 2.12487 0.00000 0.00000 -0.00006 -0.00006 2.12481 R31 2.12454 0.00000 0.00000 0.00005 0.00005 2.12459 R32 2.81019 -0.00116 0.00000 -0.00225 -0.00212 2.80807 R33 2.64936 0.00105 0.00000 0.00163 0.00176 2.65112 R34 2.79371 -0.01524 0.00000 -0.03588 -0.03589 2.75782 R35 2.61835 0.00647 0.00000 -0.01174 -0.01174 2.60661 R36 2.02933 0.00051 0.00000 0.00052 0.00052 2.02986 R37 2.73253 0.00815 0.00000 0.00183 0.00197 2.73450 R38 2.03284 0.00125 0.00000 0.00134 0.00134 2.03418 R39 2.81116 -0.01514 0.00000 -0.00253 -0.00267 2.80849 R40 2.02896 0.00001 0.00000 0.00000 0.00000 2.02896 R41 2.77524 -0.00980 0.00000 -0.03021 -0.03028 2.74496 R42 2.03306 -0.00012 0.00000 -0.00030 -0.00030 2.03276 A1 1.90833 0.00031 0.00000 0.00045 0.00038 1.90872 A2 1.85874 -0.00014 0.00000 -0.00111 -0.00101 1.85773 A3 1.91155 -0.00084 0.00000 -0.00566 -0.00551 1.90604 A4 2.05640 -0.00096 0.00000 0.00869 0.00876 2.06516 A5 2.03680 -0.00034 0.00000 0.01013 0.01021 2.04701 A6 1.67426 0.00202 0.00000 -0.01503 -0.01544 1.65882 A7 1.88494 0.00017 0.00000 -0.00166 -0.00176 1.88318 A8 1.95492 -0.00047 0.00000 0.00333 0.00364 1.95855 A9 1.85181 0.00050 0.00000 -0.00437 -0.00474 1.84706 A10 1.89733 0.00008 0.00000 0.00086 0.00081 1.89813 A11 1.91572 -0.00049 0.00000 -0.00139 -0.00121 1.91451 A12 1.95753 0.00021 0.00000 0.00293 0.00294 1.96047 A13 1.86559 0.00015 0.00000 -0.00341 -0.00333 1.86225 A14 1.90294 0.00017 0.00000 -0.00616 -0.00624 1.89670 A15 2.05380 -0.00052 0.00000 0.01980 0.01974 2.07354 A16 1.86231 -0.00008 0.00000 -0.00278 -0.00282 1.85949 A17 1.84437 0.00041 0.00000 -0.00574 -0.00590 1.83847 A18 1.92407 -0.00009 0.00000 -0.00355 -0.00339 1.92067 A19 1.95291 0.00030 0.00000 0.01498 0.01477 1.96768 A20 1.93947 0.00000 0.00000 0.00334 0.00351 1.94298 A21 1.98031 -0.00113 0.00000 -0.00499 -0.00528 1.97503 A22 1.87163 -0.00015 0.00000 -0.00167 -0.00178 1.86985 A23 1.78013 0.00076 0.00000 -0.01353 -0.01318 1.76695 A24 1.93088 0.00032 0.00000 0.00098 0.00099 1.93188 A25 1.89921 -0.00015 0.00000 -0.00009 -0.00016 1.89905 A26 1.93908 -0.00067 0.00000 0.00059 0.00061 1.93969 A27 1.93564 0.00138 0.00000 -0.00121 -0.00115 1.93449 A28 1.86667 0.00021 0.00000 0.00021 0.00022 1.86689 A29 1.91527 -0.00087 0.00000 0.00340 0.00346 1.91873 A30 1.90665 0.00003 0.00000 -0.00276 -0.00285 1.90379 A31 1.90788 -0.00067 0.00000 0.00092 0.00108 1.90896 A32 1.90600 0.00009 0.00000 0.00317 0.00319 1.90919 A33 1.96477 0.00094 0.00000 -0.00766 -0.00795 1.95682 A34 1.84911 0.00014 0.00000 -0.00061 -0.00066 1.84845 A35 1.89653 -0.00002 0.00000 -0.00006 -0.00002 1.89651 A36 1.93579 -0.00054 0.00000 0.00460 0.00474 1.94053 A37 1.91048 0.00020 0.00000 -0.00236 -0.00231 1.90816 A38 1.88953 0.00041 0.00000 -0.00219 -0.00211 1.88742 A39 2.01096 -0.00103 0.00000 0.00987 0.00966 2.02062 A40 1.86068 -0.00015 0.00000 -0.00146 -0.00150 1.85918 A41 1.88505 0.00069 0.00000 -0.00256 -0.00258 1.88247 A42 1.90152 -0.00007 0.00000 -0.00208 -0.00195 1.89958 A43 1.92260 -0.00045 0.00000 0.00271 0.00274 1.92534 A44 1.88865 0.00045 0.00000 0.00015 -0.00007 1.88858 A45 1.96216 -0.00001 0.00000 -0.00642 -0.00612 1.95604 A46 1.86819 -0.00001 0.00000 0.00070 0.00075 1.86894 A47 1.90981 0.00012 0.00000 0.00259 0.00252 1.91233 A48 1.90994 -0.00010 0.00000 0.00057 0.00046 1.91039 A49 1.87652 -0.00037 0.00000 -0.00263 -0.00233 1.87418 A50 1.95762 -0.00002 0.00000 0.00353 0.00343 1.96105 A51 1.94841 0.00068 0.00000 -0.00374 -0.00409 1.94432 A52 1.87561 0.00010 0.00000 0.00076 0.00072 1.87633 A53 1.86052 0.00028 0.00000 -0.00234 -0.00239 1.85813 A54 1.93979 -0.00067 0.00000 0.00402 0.00427 1.94406 A55 1.92382 -0.00058 0.00000 0.00895 0.00916 1.93298 A56 1.92528 -0.00085 0.00000 -0.00357 -0.00374 1.92154 A57 1.81802 0.00259 0.00000 -0.01374 -0.01388 1.80414 A58 1.90334 0.00037 0.00000 0.00245 0.00243 1.90577 A59 1.96156 -0.00056 0.00000 0.00528 0.00511 1.96667 A60 1.93081 -0.00095 0.00000 0.00004 0.00023 1.93104 A61 2.17630 -0.00022 0.00000 0.00251 0.00169 2.17799 A62 2.09343 0.00115 0.00000 0.00393 0.00371 2.09713 A63 2.00721 -0.00086 0.00000 -0.00066 -0.00096 2.00625 A64 1.98330 0.00512 0.00000 0.00073 0.00094 1.98423 A65 2.14934 -0.00265 0.00000 0.00057 0.00045 2.14979 A66 2.14987 -0.00235 0.00000 -0.00157 -0.00169 2.14818 A67 2.10545 -0.00197 0.00000 0.01149 0.01133 2.11679 A68 2.09504 -0.00027 0.00000 -0.00414 -0.00440 2.09064 A69 2.08269 0.00223 0.00000 -0.00730 -0.00755 2.07514 A70 2.01897 -0.00015 0.00000 -0.00469 -0.00475 2.01422 A71 2.16827 -0.00006 0.00000 0.00418 0.00419 2.17246 A72 2.09535 0.00024 0.00000 0.00087 0.00087 2.09623 A73 1.45938 0.01407 0.00000 0.00209 0.00214 1.46152 A74 2.12319 -0.00200 0.00000 0.00251 0.00239 2.12558 A75 2.08772 -0.00091 0.00000 0.00641 0.00628 2.09400 A76 2.09310 0.00025 0.00000 0.01023 0.01058 2.10369 A77 2.10168 0.00023 0.00000 -0.01442 -0.01460 2.08708 A78 2.08525 -0.00054 0.00000 0.00354 0.00334 2.08859 D1 2.84671 -0.00027 0.00000 -0.03123 -0.03116 2.81555 D2 0.75796 -0.00020 0.00000 -0.03323 -0.03321 0.72475 D3 -1.38338 -0.00051 0.00000 -0.03594 -0.03586 -1.41924 D4 0.69732 0.00009 0.00000 -0.03698 -0.03699 0.66033 D5 -1.39142 0.00017 0.00000 -0.03898 -0.03904 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-0.00045 0.00000 0.00155 0.00177 2.74441 D25 0.82055 0.00002 0.00000 0.01753 0.01754 0.83810 D26 -1.27108 0.00001 0.00000 0.00723 0.00721 -1.26387 D27 2.82322 0.00046 0.00000 0.00713 0.00719 2.83041 D28 -1.25993 -0.00016 0.00000 0.01409 0.01418 -1.24575 D29 2.93162 -0.00018 0.00000 0.00380 0.00385 2.93547 D30 0.74274 0.00027 0.00000 0.00370 0.00382 0.74656 D31 3.01723 -0.00025 0.00000 0.02214 0.02221 3.03944 D32 0.92559 -0.00026 0.00000 0.01185 0.01188 0.93747 D33 -1.26329 0.00019 0.00000 0.01175 0.01185 -1.25143 D34 1.57616 -0.00063 0.00000 0.01970 0.01977 1.59594 D35 -0.47451 -0.00040 0.00000 0.01915 0.01924 -0.45527 D36 -2.59865 -0.00094 0.00000 0.02310 0.02324 -2.57541 D37 -2.60362 -0.00036 0.00000 0.02666 0.02661 -2.57701 D38 1.62889 -0.00013 0.00000 0.02612 0.02608 1.65497 D39 -0.49525 -0.00067 0.00000 0.03006 0.03008 -0.46517 D40 -0.61730 -0.00001 0.00000 0.01831 0.01837 -0.59892 D41 -2.66797 0.00021 0.00000 0.01777 0.01784 -2.65013 D42 1.49107 -0.00032 0.00000 0.02171 0.02184 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-1.00892 -0.00003 0.00000 -0.00102 -0.00103 -1.00995 D62 1.02794 -0.00003 0.00000 0.00141 0.00135 1.02929 D63 3.13932 0.00015 0.00000 -0.00184 -0.00197 3.13734 D64 3.13264 -0.00011 0.00000 -0.00278 -0.00269 3.12995 D65 -1.11368 -0.00011 0.00000 -0.00035 -0.00031 -1.11400 D66 0.99769 0.00006 0.00000 -0.00360 -0.00363 0.99405 D67 1.11804 -0.00027 0.00000 0.00141 0.00146 1.11950 D68 -3.12828 -0.00026 0.00000 0.00383 0.00384 -3.12444 D69 -1.01691 -0.00009 0.00000 0.00059 0.00052 -1.01639 D70 0.67400 -0.00048 0.00000 0.01054 0.01071 0.68471 D71 2.73226 -0.00060 0.00000 0.01184 0.01208 2.74434 D72 -1.36073 -0.00097 0.00000 0.01700 0.01721 -1.34352 D73 -1.46816 0.00001 0.00000 0.00961 0.00959 -1.45857 D74 0.59010 -0.00011 0.00000 0.01091 0.01096 0.60106 D75 2.78029 -0.00048 0.00000 0.01607 0.01610 2.79639 D76 2.77312 0.00001 0.00000 0.00694 0.00697 2.78009 D77 -1.45181 -0.00011 0.00000 0.00825 0.00834 -1.44347 D78 0.73839 -0.00048 0.00000 0.01341 0.01348 0.75186 D79 2.62580 0.00022 0.00000 -0.02987 -0.02965 2.59614 D80 -1.55450 -0.00024 0.00000 -0.02333 -0.02311 -1.57761 D81 0.51790 -0.00032 0.00000 -0.03274 -0.03228 0.48562 D82 0.58137 0.00013 0.00000 -0.02329 -0.02325 0.55812 D83 2.68426 -0.00033 0.00000 -0.01676 -0.01671 2.66755 D84 -1.52653 -0.00041 0.00000 -0.02617 -0.02588 -1.55241 D85 -1.45737 0.00020 0.00000 -0.02497 -0.02497 -1.48234 D86 0.64552 -0.00026 0.00000 -0.01843 -0.01843 0.62710 D87 2.71792 -0.00034 0.00000 -0.02784 -0.02760 2.69032 D88 0.96449 0.00066 0.00000 0.06311 0.06335 1.02784 D89 -2.05106 0.00002 0.00000 0.00514 0.00527 -2.04580 D90 -1.11796 0.00005 0.00000 0.05806 0.05827 -1.05969 D91 2.14967 -0.00059 0.00000 0.00009 0.00018 2.14985 D92 3.03311 0.00065 0.00000 0.05116 0.05133 3.08444 D93 0.01755 0.00001 0.00000 -0.00681 -0.00675 0.01080 D94 3.11794 0.00331 0.00000 -0.05985 -0.05991 3.05803 D95 0.01500 -0.00005 0.00000 -0.05227 -0.05225 -0.03725 D96 -0.14413 0.00405 0.00000 -0.00415 -0.00423 -0.14836 D97 3.03612 0.00069 0.00000 0.00342 0.00343 3.03954 D98 2.30419 0.00994 0.00000 0.06906 0.06908 2.37326 D99 -0.83914 0.00638 0.00000 0.10890 0.10900 -0.73014 D100 -0.72311 0.00933 0.00000 0.01630 0.01633 -0.70678 D101 2.41675 0.00577 0.00000 0.05615 0.05625 2.47299 D102 0.13845 -0.00262 0.00000 -0.00386 -0.00374 0.13471 D103 -2.96622 -0.00384 0.00000 -0.01535 -0.01529 -2.98151 D104 -3.04181 0.00073 0.00000 -0.01139 -0.01134 -3.05315 D105 0.13671 -0.00049 0.00000 -0.02287 -0.02289 0.11382 D106 1.25938 -0.00836 0.00000 -0.00906 -0.00890 1.25048 D107 -2.91176 -0.00075 0.00000 0.00059 0.00064 -2.91112 D108 -1.88049 -0.00482 0.00000 -0.04863 -0.04847 -1.92896 D109 0.23156 0.00278 0.00000 -0.03898 -0.03893 0.19262 D110 -2.34516 -0.00416 0.00000 0.02046 0.02044 -2.32472 D111 0.71162 -0.00500 0.00000 0.01097 0.01094 0.72256 D112 0.76116 -0.00300 0.00000 0.03151 0.03153 0.79270 D113 -2.46524 -0.00384 0.00000 0.02202 0.02203 -2.44321 D114 1.81220 0.00655 0.00000 -0.00582 -0.00589 1.80631 D115 -1.24416 0.00739 0.00000 0.00249 0.00229 -1.24187 D116 -0.33351 0.00060 0.00000 -0.01155 -0.01152 -0.34503 D117 2.89332 0.00144 0.00000 -0.00324 -0.00335 2.88998 Item Value Threshold Converged? Maximum Force 0.015242 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.145738 0.001800 NO RMS Displacement 0.038191 0.001200 NO Predicted change in Energy=-1.321477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:29:42 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 -0.256901 2.008746 2.140566 2 1 0 -0.397355 0.895798 2.210636 3 1 0 -0.906617 2.515593 2.906379 4 6 0 -0.447225 2.375892 0.674258 5 1 0 -0.655692 3.476978 0.618738 6 1 0 -1.304110 1.822237 0.205825 7 6 0 0.901327 2.065146 -0.017002 8 1 0 1.288536 1.116883 0.442720 9 1 0 0.706979 1.839604 -1.098358 10 6 0 2.052350 3.079865 0.111961 11 1 0 2.216324 3.418131 1.170209 12 1 0 1.857357 3.998000 -0.501967 13 6 0 3.410530 2.488454 -0.223588 14 1 0 3.614910 2.648295 -1.314570 15 1 0 3.424221 1.380260 -0.046780 16 6 0 4.509456 3.141362 0.613411 17 1 0 5.465196 3.155525 0.026735 18 1 0 4.247017 4.215826 0.799522 19 6 0 4.752008 2.397545 1.924560 20 1 0 3.816664 1.846450 2.218474 21 1 0 5.538132 1.617932 1.743614 22 6 0 5.177336 3.260170 3.106987 23 1 0 6.117329 3.821045 2.861674 24 1 0 4.375756 4.024212 3.289998 25 6 0 5.390962 2.432326 4.374809 26 1 0 5.884823 1.472374 4.069075 27 1 0 6.070090 2.942658 5.108705 28 6 0 4.062575 2.048871 5.019711 29 1 0 4.145321 1.057054 5.542900 30 1 0 3.752950 2.833914 5.762582 31 6 0 3.120415 2.013993 3.871140 32 6 0 3.262982 1.191535 2.743577 33 6 0 1.990534 2.936312 3.821450 34 6 0 2.202882 1.267856 1.864375 35 1 0 4.097494 0.530674 2.599842 36 6 0 1.643046 3.633859 2.602193 37 1 0 1.421237 3.133044 4.713596 38 6 0 1.198997 2.321441 2.165913 39 1 0 2.062998 0.615709 1.022992 40 1 0 0.956563 4.462012 2.599146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123962 0.000000 3 H 1.124942 1.834977 0.000000 4 C 1.523508 2.133922 2.283182 0.000000 5 H 2.151906 3.043578 2.494098 1.122021 0.000000 6 H 2.207862 2.387417 2.816333 1.122593 1.824585 7 C 2.449442 2.831311 3.466658 1.546931 2.195846 8 H 2.463022 2.452883 3.583951 2.156753 3.062851 9 H 3.383533 3.613829 4.370191 2.182191 2.736107 10 C 3.255023 3.895593 4.108852 2.656997 2.783525 11 H 3.007457 3.778355 3.685325 2.902882 2.925074 12 H 3.925582 4.697404 4.631836 3.053824 2.800510 13 C 4.389691 4.791867 5.332466 3.962458 4.268589 14 H 5.228566 5.621085 6.186940 4.531069 4.760508 15 H 4.327832 4.464872 5.363421 4.061930 4.635173 16 C 5.131586 5.627654 5.914655 5.015809 5.176043 17 H 6.206913 6.651714 7.021528 5.998653 6.157845 18 H 5.191809 5.880818 5.821477 5.043507 4.961364 19 C 5.028617 5.371501 5.744384 5.347499 5.666883 20 H 4.077541 4.319926 4.819788 4.565705 5.021926 21 H 5.821744 5.997466 6.610039 6.127196 6.563905 22 C 5.659589 6.121346 6.132628 6.191591 6.345281 23 H 6.665975 7.170916 7.144370 7.068708 7.143035 24 H 5.181196 5.808148 5.506955 5.728891 5.722810 25 C 6.088483 6.367824 6.467050 6.912431 7.194539 26 H 6.459691 6.576625 6.968775 7.241268 7.661697 27 H 7.050734 7.376739 7.328511 7.903223 8.104409 28 C 5.191238 5.395503 5.420044 6.271220 6.608335 29 H 5.644568 5.636123 5.882232 6.821619 7.290618 30 H 5.466150 5.796347 5.474558 6.613795 6.805055 31 C 3.794888 4.047510 4.171253 4.804069 5.193980 32 C 3.663472 3.710735 4.377807 4.410263 5.009410 33 C 2.955793 3.529934 3.067221 4.020144 4.189534 34 C 2.583744 2.649445 3.508790 3.109211 3.821423 35 H 4.621297 4.526419 5.392123 5.269457 5.932811 36 C 2.542418 3.437082 2.800684 3.109445 3.040214 37 H 3.271188 3.818030 3.011010 4.514496 4.604322 38 C 1.489314 2.140747 2.240445 2.222171 2.677478 39 H 2.927705 2.746322 3.996914 3.085625 3.967563 40 H 2.775122 3.834308 2.711896 3.166656 2.737092 6 7 8 9 10 6 H 0.000000 7 C 2.229935 0.000000 8 H 2.697306 1.122711 0.000000 9 H 2.397014 1.121593 1.798737 0.000000 10 C 3.585564 1.539851 2.132162 2.193888 0.000000 11 H 3.983763 2.229183 2.585686 3.149011 1.123032 12 H 3.902536 2.210228 3.084936 2.517484 1.121562 13 C 4.780803 2.553032 2.613050 2.914691 1.518885 14 H 5.214474 3.063867 3.293221 3.026019 2.159360 15 H 4.755657 2.614374 2.206836 2.949613 2.189951 16 C 5.975264 3.817625 3.808146 4.368474 2.508506 17 H 6.901683 4.692519 4.666218 5.063409 3.414747 18 H 6.074270 4.060269 4.299229 4.666932 2.565095 19 C 6.321519 4.325263 3.978892 5.080511 3.322534 20 H 5.502151 3.680268 3.174429 4.546599 3.011895 21 H 7.015897 4.979933 4.472409 5.609455 4.117064 22 C 7.245242 5.428779 5.178297 6.299764 4.332231 23 H 8.131822 6.211009 6.039956 6.991413 4.963298 24 H 6.828007 5.181297 5.107883 6.122916 4.048447 25 C 7.910539 6.291236 5.832805 7.228180 5.453212 26 H 8.168713 6.471680 5.865380 7.324431 5.738521 27 H 8.925940 7.332054 6.925902 8.276915 6.413151 28 C 7.212917 5.946615 5.432563 6.981016 5.402774 29 H 7.665909 6.515539 5.846078 7.519367 6.161768 30 H 7.581219 6.490481 6.109211 7.572257 5.906102 31 C 5.748715 4.477121 3.989317 5.527295 4.050713 32 C 5.262727 3.736497 3.032813 4.659786 3.457864 33 C 5.016830 4.083995 3.901146 5.201422 3.712780 34 C 3.918816 2.422663 1.697034 3.367849 2.525271 35 H 6.047874 4.406582 3.589855 5.185130 4.107376 36 C 4.208359 3.141845 3.335292 4.217778 2.583737 37 H 5.428234 4.877424 4.724711 5.996829 4.645017 38 C 3.218181 2.217974 2.104370 3.336122 2.349923 39 H 3.668908 2.128834 1.089808 2.799434 2.627196 40 H 4.219838 3.548555 3.993779 4.539917 3.049126 11 12 13 14 15 11 H 0.000000 12 H 1.805902 0.000000 13 C 2.057449 2.183706 0.000000 14 H 2.953442 2.360301 1.121411 0.000000 15 H 2.663268 3.084610 1.122293 1.803210 0.000000 16 C 2.375938 3.001921 1.527905 2.181844 2.171421 17 H 3.454224 3.742431 2.174694 2.340927 2.706021 18 H 2.213017 2.729798 2.174920 2.706677 3.071425 19 C 2.835548 4.102255 2.534239 3.442068 2.585357 20 H 2.475909 3.983573 2.557494 3.628507 2.345788 21 H 3.821507 4.924984 3.025621 3.756717 2.780399 22 C 3.541701 4.958951 3.848360 4.729243 4.068626 23 H 4.270976 5.430724 4.315252 5.007840 4.655037 24 H 3.086095 4.552144 3.954174 4.865602 4.362337 25 C 4.617315 6.222592 5.007047 5.964063 4.952310 26 H 5.064314 6.594975 5.057815 5.959776 4.796177 27 H 5.530763 7.095105 5.976027 6.882807 6.001728 28 C 4.483545 6.257078 5.301941 6.378310 5.150133 29 H 5.330678 7.101011 5.986752 7.059623 5.645261 30 H 4.877746 6.647777 6.005898 7.080931 5.997488 31 C 3.175533 4.965448 4.132321 5.247710 3.980454 32 C 2.920395 4.515040 3.241580 4.326034 2.801377 33 C 2.704109 4.453858 4.310370 5.394465 4.409077 34 C 2.259586 3.629415 2.703306 3.742342 2.270863 35 H 3.730959 5.163505 3.503795 4.476587 2.860018 36 C 1.557487 3.132785 3.524343 4.494510 3.907474 37 H 3.642667 5.304757 5.361769 6.433193 5.453932 38 C 1.796972 3.218987 3.260136 4.249380 3.276195 39 H 2.810472 3.715869 2.622400 3.464684 1.892586 40 H 2.172222 3.262459 4.229032 5.066908 4.752626 16 17 18 19 20 16 C 0.000000 17 H 1.121529 0.000000 18 H 1.121599 1.790362 0.000000 19 C 1.526829 2.164465 2.197014 0.000000 20 H 2.175542 3.038923 2.795098 1.124704 0.000000 21 H 2.157863 2.305903 3.050793 1.121841 1.800323 22 C 2.584202 3.095443 2.665176 1.524191 2.153947 23 H 2.846385 2.984137 2.811830 2.183721 3.099321 24 H 2.821598 3.548292 2.501151 2.156857 2.490661 25 C 3.927837 4.408433 4.155979 2.532429 2.733395 26 H 4.076612 4.398818 4.571533 2.595796 2.800346 27 H 4.762639 5.122268 4.849083 3.489021 3.825315 28 C 4.561657 5.303003 4.747600 3.190118 2.819287 29 H 5.364400 6.047622 5.699808 3.906068 3.432633 30 H 5.213519 5.994594 5.175494 3.989855 3.679653 31 C 3.716611 4.645487 3.943620 2.568732 1.801150 32 C 3.145335 4.011014 3.727468 2.083854 1.005590 33 C 4.083935 5.149873 3.982577 3.393258 2.663096 34 C 3.224162 4.193197 3.742049 2.788882 1.750557 35 H 3.306253 3.921904 4.104126 2.090359 1.398418 36 C 3.523367 4.633640 3.220089 3.413694 2.840192 37 H 5.133097 6.190378 4.947467 4.406100 3.690397 38 C 3.747222 4.844815 3.840071 3.562012 2.660932 39 H 3.540034 4.360980 4.216720 3.349410 2.453416 40 H 4.279055 5.352754 3.758503 4.372928 3.894388 21 22 23 24 25 21 H 0.000000 22 C 2.164695 0.000000 23 H 2.537564 1.121761 0.000000 24 H 3.087491 1.122400 1.804942 0.000000 25 C 2.758276 1.529162 2.178469 2.177513 0.000000 26 H 2.355663 2.149969 2.651062 3.065309 1.121998 27 H 3.655368 2.214656 2.413078 2.710761 1.122611 28 C 3.618810 2.523579 3.466949 2.644232 1.525631 29 H 4.085227 3.442738 4.326365 3.732652 2.192586 30 H 4.562629 3.043477 3.870398 2.813959 2.184095 31 C 3.244778 2.523452 3.642246 2.440202 2.363064 32 C 2.521517 2.841843 3.882727 3.092070 2.954451 33 C 4.317520 3.281927 4.328320 2.674929 3.481827 34 C 3.355745 3.789561 4.778731 3.788308 4.221626 35 H 1.997672 2.978825 3.869732 3.571911 2.905142 36 C 4.469095 3.589660 4.485708 2.844846 4.316564 37 H 5.297658 4.087252 5.094727 3.398528 4.045306 38 C 4.416034 4.194522 5.188727 3.775552 4.739630 39 H 3.687860 4.586427 5.485667 4.701708 5.060645 40 H 5.459991 4.417833 5.207041 3.515654 5.190039 26 27 28 29 30 26 H 0.000000 27 H 1.810218 0.000000 28 C 2.134630 2.199293 0.000000 29 H 2.317438 2.729242 1.124399 0.000000 30 H 3.044116 2.410087 1.124285 1.832879 0.000000 31 C 2.823913 3.330851 1.485967 2.181959 2.156368 32 C 2.951248 4.066954 2.560305 2.938165 3.471580 33 C 4.167724 4.277831 2.552790 3.337380 2.623849 34 C 4.296419 5.318452 3.744942 4.165219 4.477864 35 H 2.497997 4.000399 2.856905 2.990142 3.927664 36 C 4.981609 5.134109 3.769708 4.642096 3.883254 37 H 4.805917 4.669496 2.871551 3.523934 2.574244 38 C 5.128344 5.724813 4.051980 4.656558 4.440870 39 H 4.961739 6.177745 4.693190 4.996041 5.499099 40 H 5.948645 5.895293 4.618408 5.516122 4.525241 31 32 33 34 35 31 C 0.000000 32 C 1.402911 0.000000 33 C 1.459374 2.413541 0.000000 34 C 2.329312 1.379360 2.580500 0.000000 35 H 2.184288 1.074154 3.423258 2.161921 0.000000 36 C 2.533143 2.934132 1.447034 2.540820 3.956523 37 H 2.202093 3.323019 1.076442 3.493989 4.289829 38 C 2.587310 2.422894 1.935304 1.486187 3.434592 39 H 3.344440 2.175305 3.636182 1.073680 2.575435 40 H 3.506141 4.004554 2.211534 3.506542 5.031984 36 37 38 39 40 36 C 0.000000 37 H 2.181292 0.000000 38 C 1.452571 2.683054 0.000000 39 H 3.432123 4.513247 2.227620 0.000000 40 H 1.075688 2.540271 2.197387 4.301455 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): 0.9729379 0.5006081 0.3869688 Leave Link 202 at Mon Nov 16 12:29:42 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 Mon Nov 16 12:29:42 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= 589.855098017 ECS= 6.872163226 EG= 0.796782065 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 597.524043308 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 684.9638948170 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 Mon Nov 16 12:29:43 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 Mon Nov 16 12:29:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:29:43 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 Mon Nov 16 12:29:43 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= 0.525121017070660 DIIS: error= 4.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.525121017070660 IErMin= 1 ErrMin= 4.77D-03 ErrMax= 4.77D-03 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 1.84D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.77D-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=9.11D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.518665842913606 Delta-E= -0.006455174157 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.518665842913606 IErMin= 2 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.84D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: -0.518D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.34D-04 MaxDP=6.70D-03 DE=-6.46D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.517171115980887 Delta-E= -0.001494726933 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.517171115980887 IErMin= 3 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.191D+00-0.683D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.191D+00-0.681D+00 0.149D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.14D-03 DE=-1.49D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.517007667779353 Delta-E= -0.000163448202 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.517007667779353 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.981D-01 0.371D+00-0.100D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.979D-01 0.370D+00-0.100D+01 0.173D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=2.76D-03 DE=-1.63D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.516921475683262 Delta-E= -0.000086192096 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.516921475683262 IErMin= 5 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 3.85D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.835D-02 0.284D-01-0.245D-02-0.947D+00 0.193D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.833D-02 0.284D-01-0.245D-02-0.945D+00 0.193D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=3.34D-03 DE=-8.62D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.516842419692921 Delta-E= -0.000079055990 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.516842419692921 IErMin= 6 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 2.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.187D-01-0.671D-01 0.189D+00-0.395D+00-0.262D+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: 0.186D-01-0.670D-01 0.189D+00-0.395D+00-0.262D+00 0.152D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.96D-03 DE=-7.91D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.516796227114583 Delta-E= -0.000046192578 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.516796227114583 IErMin= 7 ErrMin= 8.23D-05 ErrMax= 8.23D-05 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-02-0.244D-01 0.718D-01-0.960D-01-0.207D+00-0.258D+00 Coeff-Com: 0.151D+01 Coeff: 0.667D-02-0.244D-01 0.718D-01-0.960D-01-0.207D+00-0.258D+00 Coeff: 0.151D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=2.80D-03 DE=-4.62D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.516769439334212 Delta-E= -0.000026787780 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.516769439334212 IErMin= 8 ErrMin= 4.72D-05 ErrMax= 4.72D-05 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 9.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-02-0.162D-01 0.402D-01-0.755D-01 0.214D+00-0.578D+00 Coeff-Com: 0.153D+00 0.126D+01 Coeff: 0.482D-02-0.162D-01 0.402D-01-0.755D-01 0.214D+00-0.578D+00 Coeff: 0.153D+00 0.126D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.65D-03 DE=-2.68D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.516760427924396 Delta-E= -0.000009011410 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.516760427924396 IErMin= 9 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-04 0.309D-03-0.230D-02 0.559D-02-0.183D-02 0.670D-01 Coeff-Com: -0.386D+00-0.191D-01 0.134D+01 Coeff: -0.402D-04 0.309D-03-0.230D-02 0.559D-02-0.183D-02 0.670D-01 Coeff: -0.386D+00-0.191D-01 0.134D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=8.85D-05 MaxDP=1.27D-03 DE=-9.01D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.516757598985578 Delta-E= -0.000002828939 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.516757598985578 IErMin=10 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-03 0.232D-02-0.760D-02 0.758D-03 0.696D-01-0.571D-01 Coeff-Com: -0.188D-01-0.244D+00 0.225D+00 0.103D+01 Coeff: -0.482D-03 0.232D-02-0.760D-02 0.758D-03 0.696D-01-0.571D-01 Coeff: -0.188D-01-0.244D+00 0.225D+00 0.103D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.67D-04 DE=-2.83D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.516757262225042 Delta-E= -0.000000336761 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.516757262225042 IErMin=11 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 5.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-03 0.160D-02-0.289D-02-0.531D-02-0.327D-02 0.134D-01 Coeff-Com: 0.301D-02 0.492D-01-0.119D+00-0.218D+00 0.128D+01 Coeff: -0.493D-03 0.160D-02-0.289D-02-0.531D-02-0.327D-02 0.134D-01 Coeff: 0.301D-02 0.492D-01-0.119D+00-0.218D+00 0.128D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.00D-04 DE=-3.37D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.516757222785145 Delta-E= -0.000000039440 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.516757222785145 IErMin=12 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-03-0.274D-02 0.604D-02-0.693D-02 0.112D-01-0.764D-02 Coeff-Com: 0.269D-02-0.182D-01 0.197D-01 0.349D-01-0.383D+00 0.134D+01 Coeff: 0.788D-03-0.274D-02 0.604D-02-0.693D-02 0.112D-01-0.764D-02 Coeff: 0.269D-02-0.182D-01 0.197D-01 0.349D-01-0.383D+00 0.134D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=3.15D-05 DE=-3.94D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.516757216120254 Delta-E= -0.000000006665 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.516757216120254 IErMin=13 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03 0.123D-02-0.284D-02 0.271D-02-0.248D-02 0.167D-02 Coeff-Com: -0.546D-03 0.335D-02-0.221D-02 0.175D-03 0.439D-01-0.614D+00 Coeff-Com: 0.157D+01 Coeff: -0.346D-03 0.123D-02-0.284D-02 0.271D-02-0.248D-02 0.167D-02 Coeff: -0.546D-03 0.335D-02-0.221D-02 0.175D-03 0.439D-01-0.614D+00 Coeff: 0.157D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=2.27D-05 DE=-6.66D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.516757214177687 Delta-E= -0.000000001943 Rises=F Damp=F DIIS: error= 8.69D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.516757214177687 IErMin=14 ErrMin= 8.69D-07 ErrMax= 8.69D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.126D-02 0.290D-02-0.333D-02 0.284D-02-0.175D-02 Coeff-Com: -0.319D-05-0.746D-03-0.867D-03-0.167D-02 0.748D-02 0.142D+00 Coeff-Com: -0.808D+00 0.166D+01 Coeff: 0.351D-03-0.126D-02 0.290D-02-0.333D-02 0.284D-02-0.175D-02 Coeff: -0.319D-05-0.746D-03-0.867D-03-0.167D-02 0.748D-02 0.142D+00 Coeff: -0.808D+00 0.166D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=1.22D-05 DE=-1.94D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.516757213770006 Delta-E= -0.000000000408 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.516757213770006 IErMin=15 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-04 0.340D-03-0.824D-03 0.975D-03-0.626D-03 0.347D-03 Coeff-Com: -0.169D-03-0.296D-04 0.623D-03 0.486D-03-0.665D-02 0.273D-01 Coeff-Com: 0.507D-01-0.510D+00 0.144D+01 Coeff: -0.933D-04 0.340D-03-0.824D-03 0.975D-03-0.626D-03 0.347D-03 Coeff: -0.169D-03-0.296D-04 0.623D-03 0.486D-03-0.665D-02 0.273D-01 Coeff: 0.507D-01-0.510D+00 0.144D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=3.75D-06 DE=-4.08D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.516757213721803 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 9.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.516757213721803 IErMin=16 ErrMin= 9.20D-08 ErrMax= 9.20D-08 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 3.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.697D-04 0.183D-03-0.277D-03 0.117D-03-0.169D-04 Coeff-Com: 0.355D-04 0.179D-03-0.172D-03-0.564D-03 0.431D-02-0.277D-01 Coeff-Com: 0.660D-01-0.141D-01-0.515D+00 0.149D+01 Coeff: 0.182D-04-0.697D-04 0.183D-03-0.277D-03 0.117D-03-0.169D-04 Coeff: 0.355D-04 0.179D-03-0.172D-03-0.564D-03 0.431D-02-0.277D-01 Coeff: 0.660D-01-0.141D-01-0.515D+00 0.149D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=1.31D-06 DE=-4.82D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.516757213713845 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.516757213713845 IErMin=17 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 6.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-05 0.302D-04-0.765D-04 0.941D-04-0.412D-04 0.253D-04 Coeff-Com: -0.108D-04-0.206D-04 0.364D-04 0.897D-04-0.902D-03 0.575D-02 Coeff-Com: -0.143D-01 0.135D-01 0.117D+00-0.686D+00 0.157D+01 Coeff: -0.784D-05 0.302D-04-0.765D-04 0.941D-04-0.412D-04 0.253D-04 Coeff: -0.108D-04-0.206D-04 0.364D-04 0.897D-04-0.902D-03 0.575D-02 Coeff: -0.143D-01 0.135D-01 0.117D+00-0.686D+00 0.157D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=3.81D-07 DE=-7.96D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.516757213712140 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.516757213712140 IErMin=18 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.77D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.13D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.362D-05 0.213D-05 0.707D-06 0.706D-05-0.169D-04 0.171D-04 Coeff-Com: 0.228D-04 0.373D-04-0.164D-02 0.399D-02-0.341D-02-0.147D-01 Coeff-Com: 0.134D+00-0.673D+00 0.155D+01 Coeff: -0.362D-05 0.213D-05 0.707D-06 0.706D-05-0.169D-04 0.171D-04 Coeff: 0.228D-04 0.373D-04-0.164D-02 0.399D-02-0.341D-02-0.147D-01 Coeff: 0.134D+00-0.673D+00 0.155D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.60D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.516757213712594 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.58D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.516757213712140 IErMin=16 ErrMin= 6.58D-09 ErrMax= 6.58D-09 EMaxC= 1.00D-01 BMatC= 3.99D-15 BMatP= 2.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.06D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.169D-05-0.296D-05-0.165D-05 0.377D-05-0.412D-05-0.137D-04 Coeff-Com: 0.513D-04 0.349D-03-0.117D-02 0.869D-03 0.189D-02-0.742D-02 Coeff-Com: 0.781D-01-0.574D+00 0.150D+01 Coeff: 0.169D-05-0.296D-05-0.165D-05 0.377D-05-0.412D-05-0.137D-04 Coeff: 0.513D-04 0.349D-03-0.117D-02 0.869D-03 0.189D-02-0.742D-02 Coeff: 0.781D-01-0.574D+00 0.150D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=9.42D-08 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=6.47D-09 MaxDP=9.42D-08 DE= 4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.516757213713 A.U. after 20 cycles Convg = 0.6467D-08 -V/T = 1.0036 KE=-1.446365710363D+02 PE=-1.165088088094D+03 EE= 6.252775215273D+02 Leave Link 502 at Mon Nov 16 12:29:43 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 Mon Nov 16 12:29:43 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 Mon Nov 16 12:29:44 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 203.8740643911 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 Mon Nov 16 12:29:44 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 1.735D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:29:44 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:29:44 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= -230.898613216841 Leave Link 401 at Mon Nov 16 12:29:45 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 Mon Nov 16 12:29:47 2009, MaxMem= 104857600 cpu: 1.3 (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 -0.000217 CU -0.000363 UV -0.000233 TOTAL -230.555442 ITN= 1 MaxIt= 64 E= -230.5546286135 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5558135655 DE=-1.18D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5559901369 DE=-1.77D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5560440086 DE=-5.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5560648564 DE=-2.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5560719292 DE=-7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5560750317 DE=-3.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5560757473 DE=-7.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5560758669 DE=-1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5560756280 DE= 2.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5560753614 DE= 2.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5560750968 DE= 2.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5560748836 DE= 2.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5560747145 DE= 1.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5560745883 DE= 1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5560744947 DE= 9.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5560744271 DE= 6.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5560743785 DE= 4.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5560743439 DE= 3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5560743194 DE= 2.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5560743021 DE= 1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5560742900 DE= 1.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5560742815 DE= 8.51D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5697901118 ( 9) 0.8551237 ( 22) 0.2519692 ( 20) 0.2042523 ( 1) 0.1768612 ( 64)-0.1470014 ( 23)-0.1072112 ( 6)-0.1026348 ( 2) 0.0976409 ( 38)-0.0910699 ( 78) 0.0806987 ( 152)-0.0803518 ( 7)-0.0762049 ( 21) 0.0710258 ( 131)-0.0702377 ( 53)-0.0656270 ( 68) 0.0640755 ( 14)-0.0461038 ( 96) 0.0450590 ( 106)-0.0427435 ( 19) 0.0406711 ( 45)-0.0396903 ( 48)-0.0389810 ( 26) 0.0382469 ( 109) 0.0380002 ( 4)-0.0349872 ( 108)-0.0324722 ( 81) 0.0308743 ( 128) 0.0303732 ( 77)-0.0282308 ( 5)-0.0277391 ( 43)-0.0269343 ( 166)-0.0262260 ( 105) 0.0254990 ( 154) 0.0247589 ( 168)-0.0241515 ( 11)-0.0241148 ( 46) 0.0226589 ( 56)-0.0217418 ( 66) 0.0215743 ( 47) 0.0207333 ( 13) 0.0202658 ( 36) 0.0200335 ( 169) 0.0188642 ( 75)-0.0180528 ( 116)-0.0178324 ( 100)-0.0175272 ( 86)-0.0166169 ( 156) 0.0165773 ( 52)-0.0157232 ( 134) 0.0155624 ( ( 2) EIGENVALUE -230.5560742755 ( 1) 0.8271486 ( 14)-0.2494694 ( 5)-0.2385574 ( 13) 0.1802095 ( 9)-0.1758296 ( 4)-0.1598441 ( 11)-0.1431849 ( 47) 0.1068436 ( 52)-0.0789257 ( 17) 0.0737974 ( 30)-0.0689558 ( 101)-0.0673397 ( 69)-0.0653649 ( 28) 0.0618153 ( 20)-0.0571098 ( 37)-0.0551533 ( 41)-0.0551434 ( 73)-0.0500227 ( 67) 0.0451512 ( 58)-0.0421771 ( 32)-0.0390820 ( 125) 0.0379992 ( 49) 0.0376404 ( 88)-0.0374743 ( 57)-0.0363853 ( 64) 0.0363147 ( 59) 0.0348755 ( 80)-0.0343222 ( 65)-0.0305175 ( 24) 0.0304713 ( 29)-0.0269007 ( 91) 0.0268163 ( 55)-0.0265990 ( 3)-0.0253797 ( 160)-0.0245572 ( 12) 0.0245507 ( 112) 0.0238186 ( 162) 0.0237327 ( 23) 0.0236953 ( 63) 0.0233698 ( 22)-0.0225056 ( 123)-0.0217988 ( 158) 0.0216424 ( 78)-0.0214484 ( 71)-0.0213726 ( 115) 0.0213072 ( 137) 0.0212290 ( 7) 0.0207857 ( 35) 0.0206413 ( 146) 0.0205688 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193586D+01 2 0.457429D-02 0.178717D+01 3 0.180601D-03 0.725354D-01 0.172674D+01 4 -0.180817D-01 0.342984D+00 -0.999073D-01 0.166355D+00 5 0.519698D-01 0.395375D+00 -0.414590D+00 0.696209D-01 0.309325D+00 6 -0.713714D-03 0.394207D-01 0.582364D-01 -0.108012D-02 0.336091D-01 6 6 0.745534D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191900D+01 2 -0.457450D-02 0.100496D+01 3 -0.180639D-03 -0.725353D-01 0.182586D+01 4 0.180818D-01 -0.342984D+00 0.999070D-01 0.145788D+00 5 -0.519699D-01 -0.395376D+00 0.414590D+00 -0.696208D-01 0.101373D+01 6 0.713735D-03 -0.394208D-01 -0.582364D-01 0.108027D-02 -0.336091D-01 6 6 0.906587D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192743D+01 2 -0.106813D-06 0.139607D+01 3 -0.190833D-07 0.351990D-07 0.177630D+01 4 0.458371D-07 -0.666759D-08 -0.173501D-06 0.156072D+00 5 -0.352777D-07 -0.345595D-06 -0.404333D-07 0.421816D-07 0.661526D+00 6 0.105944D-07 -0.278532D-07 0.402479D-08 0.776847D-07 0.818768D-08 6 6 0.826060D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:35:16 2009, MaxMem= 104857600 cpu: 328.7 (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 Mon Nov 16 12:35:16 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 Mon Nov 16 12:35:17 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= -0.0137158 Derivative Coupling 0.0024312572 0.0013190546 0.0055804757 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0055460966 0.0075376792 -0.0046917976 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0302927945 -0.0378534501 -0.0272399835 0.0182133713 0.0109820060 0.0405779894 -0.0619542997 0.0277904457 -0.0309920145 -0.0379146772 0.0142993703 -0.0168427895 0.0004323438 0.0004559365 0.0006764927 0.0295604351 0.0282311757 0.0344706235 -0.0030733327 -0.0064427004 0.0018541168 0.0160431303 -0.0426325858 -0.0084583765 -0.0015916182 -0.0048384520 0.0035592075 0.0020144991 0.0011515204 0.0015060560 Unscaled Gradient Difference 0.0016531079 -0.0104241515 0.0244693961 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0050335295 0.0003488423 -0.0028350260 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0088989433 0.0154079929 0.0168584328 -0.0163726889 -0.0283675861 -0.0234872223 -0.0488402988 -0.0595609171 -0.0257925836 0.0556782619 -0.0264615165 0.0041416952 -0.0003480041 0.0000276662 -0.0006401914 0.0334000197 0.0677161643 -0.0850316656 -0.0156884751 -0.0195605889 -0.0112478077 -0.0360236804 0.0517102016 0.1164012384 0.0104333680 0.0099799809 -0.0101294618 0.0021759169 -0.0008160880 -0.0027068041 Gradient of iOther State -0.0006767129 0.0015714181 0.0050105142 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0024472731 0.0055685147 -0.0002339973 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026443337 -0.0121206557 -0.0045582861 -0.0026648605 0.0066652388 0.0042042848 -0.0083004355 0.0124743328 -0.0082465479 0.0000829685 -0.0019986207 -0.0007177897 -0.0002367577 0.0002703929 -0.0000680958 0.0068785335 -0.0029352910 0.0258595669 -0.0003097010 -0.0002957556 0.0001063591 0.0026905081 -0.0080285671 -0.0214427890 -0.0022840952 -0.0017079801 0.0017680403 -0.0002710541 0.0005369730 -0.0016812595 Gradient of iVec State. 0.0009763951 -0.0088527334 0.0294799103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0074808026 0.0059173569 -0.0030690233 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0115432770 0.0032873372 0.0123001467 -0.0190375494 -0.0217023473 -0.0192829375 -0.0571407343 -0.0470865843 -0.0340391315 0.0557612304 -0.0284601373 0.0034239055 -0.0005847618 0.0002980591 -0.0007082872 0.0402785532 0.0647808732 -0.0591720987 -0.0159981761 -0.0198563445 -0.0111414486 -0.0333331724 0.0436816345 0.0949584493 0.0081492728 0.0082720009 -0.0083614215 0.0019048628 -0.0002791150 -0.0043880636 The angle between DerCp and UGrDif has cos=-0.222 and it is: 1.795 rad or :102.83 degrees. The length**2 of DerCp is:0.0179 and GrDif is:0.0449 But the length of DerCp is:0.1340 and GrDif is:0.2119 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1340) and UGrDif(L=0.2119) is 102.83 degs Angle of Force (L=0.1884) and UGrDif(L=0.2119) is 10.44 degs Angle of Force (L=0.1884) and DerCp (L=0.1340) is 96.06 degs Projected Gradient of iVec State. -0.0009125354 0.0002826539 0.0065891772 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0020387778 0.0043476405 0.0002575010 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0014934575 -0.0042300374 0.0017116327 -0.0073801022 0.0019256561 -0.0049689723 -0.0029796555 0.0017340715 -0.0057244046 0.0121129751 -0.0070958154 0.0025148297 -0.0003445190 0.0001972183 -0.0002465203 0.0053750973 -0.0006984554 0.0113939339 -0.0014059753 -0.0012273400 -0.0013560629 -0.0036778701 0.0043811132 -0.0080972519 -0.0009489456 0.0001219763 0.0001360258 -0.0003837897 0.0002613184 -0.0022098882 Projected Ivec Gradient: RMS= 0.00240 MAX= 0.01211 Leave Link 1003 at Mon Nov 16 12:36:39 2009, MaxMem= 104857600 cpu: 82.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.094958449 RMS 0.017195159 Leave Link 716 at Mon Nov 16 12:36:39 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 Mon Nov 16 12:36:40 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= 86.486880964 ECS= 2.213476878 EG= 0.229515408 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.929873251 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 120.2142950857 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 Mon Nov 16 12:36:44 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 Mon Nov 16 12:36:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:36:44 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. Leave Link 401 at Mon Nov 16 12:36:44 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= 0.224382430389994 DIIS: error= 3.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.224382430389994 IErMin= 1 ErrMin= 3.08D-03 ErrMax= 3.08D-03 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-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=1.19D-03 MaxDP=8.48D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.223231283059747 Delta-E= -0.001151147330 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.223231283059747 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 5.14D-05 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.556D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D+00 0.155D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=7.53D-03 DE=-1.15D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.222833831706595 Delta-E= -0.000397451353 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.222833831706595 IErMin= 3 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 5.14D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.299D+00-0.997D+00 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.298D+00-0.993D+00 0.169D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=7.46D-04 MaxDP=4.17D-03 DE=-3.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.222696535492901 Delta-E= -0.000137296214 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.222696535492901 IErMin= 4 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 7.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.402D+00 0.137D+01-0.277D+01 0.280D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.401D+00 0.136D+01-0.276D+01 0.280D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=5.55D-03 DE=-1.37D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.222552102504423 Delta-E= -0.000144432988 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.222552102504423 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 3.64D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.245D+00-0.860D+00 0.199D+01-0.333D+01 0.295D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.244D+00-0.859D+00 0.199D+01-0.332D+01 0.295D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.54D-03 MaxDP=7.73D-03 DE=-1.44D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.222420690572292 Delta-E= -0.000131411932 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.222420690572292 IErMin= 6 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 7.16D-07 BMatP= 2.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.391D-01-0.137D+00 0.228D+00 0.215D+00-0.116D+01 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.391D-01-0.137D+00 0.228D+00 0.214D+00-0.116D+01 0.182D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=8.99D-04 MaxDP=4.41D-03 DE=-1.31D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.222385471424417 Delta-E= -0.000035219148 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.222385471424417 IErMin= 7 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 7.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.546D-01 0.113D+00-0.187D+00 0.136D+00-0.396D+00 Coeff-Com: 0.137D+01 Coeff: 0.160D-01-0.546D-01 0.113D+00-0.187D+00 0.136D+00-0.396D+00 Coeff: 0.137D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.95D-04 MaxDP=1.93D-03 DE=-3.52D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.222380255847270 Delta-E= -0.000005215577 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.222380255847270 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.667D-02-0.805D-02-0.250D-01 0.100D+00-0.120D+00 Coeff-Com: -0.271D+00 0.132D+01 Coeff: -0.191D-02 0.667D-02-0.805D-02-0.250D-01 0.100D+00-0.120D+00 Coeff: -0.271D+00 0.132D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.05D-05 MaxDP=4.52D-04 DE=-5.22D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.222379898567198 Delta-E= -0.000000357280 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.222379898567198 IErMin= 9 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.392D-02-0.122D-01 0.377D-01-0.753D-01 0.103D+00 Coeff-Com: -0.177D-01-0.435D+00 0.140D+01 Coeff: -0.112D-02 0.392D-02-0.122D-01 0.377D-01-0.753D-01 0.103D+00 Coeff: -0.177D-01-0.435D+00 0.140D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.02D-04 DE=-3.57D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.222379867257587 Delta-E= -0.000000031310 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.222379867257587 IErMin=10 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.487D-02 0.114D-01-0.216D-01 0.355D-01-0.465D-01 Coeff-Com: 0.204D-01 0.908D-01-0.571D+00 0.148D+01 Coeff: 0.142D-02-0.487D-02 0.114D-01-0.216D-01 0.355D-01-0.465D-01 Coeff: 0.204D-01 0.908D-01-0.571D+00 0.148D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=3.91D-05 DE=-3.13D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.222379862685784 Delta-E= -0.000000004572 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.222379862685784 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-03 0.283D-02-0.632D-02 0.104D-01-0.140D-01 0.173D-01 Coeff-Com: -0.194D-01 0.193D-01 0.103D+00-0.702D+00 0.159D+01 Coeff: -0.821D-03 0.283D-02-0.632D-02 0.104D-01-0.140D-01 0.173D-01 Coeff: -0.194D-01 0.193D-01 0.103D+00-0.702D+00 0.159D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.25D-05 DE=-4.57D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.222379861926058 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.222379861926058 IErMin=12 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 6.84D-12 BMatP= 5.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.128D-02 0.250D-02-0.320D-02 0.328D-02-0.362D-02 Coeff-Com: 0.822D-02-0.267D-01 0.316D-01 0.146D+00-0.788D+00 0.163D+01 Coeff: 0.385D-03-0.128D-02 0.250D-02-0.320D-02 0.328D-02-0.362D-02 Coeff: 0.822D-02-0.267D-01 0.316D-01 0.146D+00-0.788D+00 0.163D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=7.77D-06 DE=-7.60D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.222379861839400 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.222379861839400 IErMin=13 ErrMin= 8.66D-08 ErrMax= 8.66D-08 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 6.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.351D-03-0.644D-03 0.672D-03-0.451D-03 0.407D-03 Coeff-Com: -0.290D-02 0.137D-01-0.291D-01-0.255D-02 0.235D+00-0.764D+00 Coeff-Com: 0.155D+01 Coeff: -0.107D-03 0.351D-03-0.644D-03 0.672D-03-0.451D-03 0.407D-03 Coeff: -0.290D-02 0.137D-01-0.291D-01-0.255D-02 0.235D+00-0.764D+00 Coeff: 0.155D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.68D-06 DE=-8.67D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.222379861834824 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.222379861834824 IErMin=14 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 2.88D-14 BMatP= 4.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.990D-04 0.162D-03-0.875D-04-0.721D-04 0.120D-03 Coeff-Com: 0.902D-03-0.561D-02 0.140D-01-0.104D-01-0.664D-01 0.274D+00 Coeff-Com: -0.759D+00 0.155D+01 Coeff: 0.311D-04-0.990D-04 0.162D-03-0.875D-04-0.721D-04 0.120D-03 Coeff: 0.902D-03-0.561D-02 0.140D-01-0.104D-01-0.664D-01 0.274D+00 Coeff: -0.759D+00 0.155D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=4.54D-07 DE=-4.58D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.222379861834611 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.59D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.222379861834611 IErMin=15 ErrMin= 5.59D-09 ErrMax= 5.59D-09 EMaxC= 1.00D-01 BMatC= 2.19D-15 BMatP= 2.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.307D-04-0.418D-04-0.104D-04 0.956D-04-0.122D-03 Coeff-Com: -0.347D-03 0.250D-02-0.672D-02 0.749D-02 0.215D-01-0.107D+00 Coeff-Com: 0.331D+00-0.874D+00 0.162D+01 Coeff: -0.100D-04 0.307D-04-0.418D-04-0.104D-04 0.956D-04-0.122D-03 Coeff: -0.347D-03 0.250D-02-0.672D-02 0.749D-02 0.215D-01-0.107D+00 Coeff: 0.331D+00-0.874D+00 0.162D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=9.66D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.222379861834710 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.55D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.222379861834611 IErMin=16 ErrMin= 1.55D-09 ErrMax= 1.55D-09 EMaxC= 1.00D-01 BMatC= 1.99D-16 BMatP= 2.19D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.31D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.111D-05-0.934D-05 0.362D-04-0.645D-04 0.698D-04 0.853D-04 Coeff-Com: -0.813D-03 0.240D-02-0.351D-02-0.461D-02 0.313D-01-0.112D+00 Coeff-Com: 0.348D+00-0.898D+00 0.164D+01 Coeff: 0.111D-05-0.934D-05 0.362D-04-0.645D-04 0.698D-04 0.853D-04 Coeff: -0.813D-03 0.240D-02-0.351D-02-0.461D-02 0.313D-01-0.112D+00 Coeff: 0.348D+00-0.898D+00 0.164D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=4.04D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.55D-09 MaxDP=4.04D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.222379861835 A.U. after 17 cycles Convg = 0.4553D-08 -V/T = 1.0045 KE=-4.946519362613D+01 PE=-1.700685196055D+02 EE= 9.954179800784D+01 Leave Link 502 at Mon Nov 16 12:36:45 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 Mon Nov 16 12:36:45 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: 0.222379861835 ONIOM: gridpoint 2 method: high system: model energy: -230.556074275514 ONIOM: gridpoint 3 method: low system: real energy: 0.516757213713 ONIOM: extrapolated energy = -230.261696923636 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=0.1336) and UGrDif(L=0.2142) is 102.18 degs Angle of Force (L=0.1908) and UGrDif(L=0.2142) is 9.86 degs Angle of Force (L=0.1908) and DerCp (L=0.1336) is 95.75 degs Conical Intersection: SCoef= 0.12809210 EDif= -0.01371584 (' Scaled Projected Gradient of iVec State. ') -0.0004993151 -0.0007441335 0.0070323585 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019592546 0.0032099576 -0.0000922843 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005502654 -0.0012712907 0.0036541674 -0.0093474237 -0.0015992180 -0.0077095139 -0.0095053321 -0.0056400538 -0.0091608639 0.0189389509 -0.0103609318 0.0029433522 -0.0003860792 0.0002032929 -0.0003236465 0.0097653868 0.0080234158 0.0008369160 -0.0034070654 -0.0037370773 -0.0027678111 -0.0083326732 0.0103948524 0.0092556431 0.0003613043 0.0013565511 -0.0011246786 -0.0000972734 0.0001646353 -0.0025436389 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:36:45 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 0.000499315 0.000744133 -0.007032358 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 -0.001959255 -0.003209958 0.000092284 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000550265 0.001271291 -0.003654167 32 6 0.009347424 0.001599218 0.007709514 33 6 0.009505332 0.005640054 0.009160864 34 6 -0.018938951 0.010360932 -0.002943352 35 1 0.000386079 -0.000203293 0.000323646 36 6 -0.009765387 -0.008023416 -0.000836916 37 1 0.003407065 0.003737077 0.002767811 38 6 0.008332673 -0.010394852 -0.009255643 39 1 -0.000361304 -0.001356551 0.001124679 40 1 0.000097273 -0.000164635 0.002543639 ------------------------------------------------------------------- Cartesian Forces: Max 0.018938951 RMS 0.003387097 Leave Link 716 at Mon Nov 16 12:36:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013749489 RMS 0.002125658 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 --- 0.00504 0.00533 0.00549 0.00592 0.00725 Eigenvalues --- 0.00816 0.01102 0.01271 0.01526 0.01762 Eigenvalues --- 0.01994 0.02144 0.02168 0.02332 0.02548 Eigenvalues --- 0.02743 0.03068 0.03398 0.03502 0.03633 Eigenvalues --- 0.03904 0.03939 0.04040 0.04332 0.04718 Eigenvalues --- 0.04805 0.04899 0.04947 0.04979 0.05026 Eigenvalues --- 0.05106 0.05496 0.05588 0.05907 0.06462 Eigenvalues --- 0.06993 0.07184 0.07265 0.07665 0.07895 Eigenvalues --- 0.08116 0.08171 0.08256 0.08311 0.08356 Eigenvalues --- 0.08391 0.08528 0.08928 0.09311 0.09438 Eigenvalues --- 0.10284 0.11628 0.11808 0.12119 0.12195 Eigenvalues --- 0.12507 0.12632 0.13175 0.13646 0.15115 Eigenvalues --- 0.15766 0.15995 0.16033 0.16621 0.18183 Eigenvalues --- 0.20947 0.21529 0.21867 0.21926 0.22103 Eigenvalues --- 0.23603 0.24233 0.25571 0.27730 0.29522 Eigenvalues --- 0.29898 0.30232 0.30306 0.30453 0.30525 Eigenvalues --- 0.30629 0.30704 0.30824 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34213 0.34824 0.35248 Eigenvalues --- 0.36482 0.36489 0.36531 0.36583 0.40078 Eigenvalues --- 0.42617 0.46626 0.63186 1.750901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 78.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02714488 RMS(Int)= 0.00036262 Iteration 2 RMS(Cart)= 0.00055173 RMS(Int)= 0.00010598 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00010598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12398 0.00000 0.00000 -0.00001 -0.00001 2.12397 R2 2.12583 0.00000 0.00000 0.00002 0.00002 2.12585 R3 2.87901 -0.00056 0.00000 0.00301 0.00282 2.88183 R4 2.81440 -0.00013 0.00000 -0.00144 -0.00134 2.81306 R5 2.12031 0.00000 0.00000 0.00000 0.00000 2.12031 R6 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 R7 2.92328 -0.00085 0.00000 0.00286 0.00268 2.92596 R8 2.12162 0.00000 0.00000 0.00001 0.00001 2.12163 R9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11950 R10 2.90990 -0.00006 0.00000 0.00344 0.00336 2.91326 R11 2.12222 0.00117 0.00000 -0.00151 -0.00117 2.12105 R12 2.11945 0.00000 0.00000 -0.00001 -0.00001 2.11943 R13 2.87028 0.00003 0.00000 -0.00030 -0.00021 2.87007 R14 2.94322 0.00137 0.00000 -0.01112 -0.01073 2.93250 R15 2.11916 0.00000 0.00000 0.00000 0.00000 2.11916 R16 2.12083 0.00000 0.00000 0.00003 0.00003 2.12085 R17 2.88732 -0.00021 0.00000 0.00040 0.00032 2.88764 R18 2.11938 0.00000 0.00000 0.00000 0.00000 2.11939 R19 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 R20 2.88529 -0.00053 0.00000 0.00071 0.00061 2.88590 R21 2.12538 0.00000 0.00000 0.00000 0.00000 2.12539 R22 2.11997 0.00000 0.00000 0.00001 0.00001 2.11998 R23 2.88030 -0.00030 0.00000 0.00031 0.00017 2.88047 R24 2.11982 0.00000 0.00000 0.00001 0.00001 2.11983 R25 2.12103 0.00000 0.00000 -0.00001 -0.00001 2.12102 R26 2.88970 -0.00053 0.00000 0.00097 0.00087 2.89057 R27 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 R28 2.12143 0.00000 0.00000 0.00001 0.00001 2.12143 R29 2.88302 -0.00026 0.00000 0.00114 0.00105 2.88407 R30 2.12481 0.00000 0.00000 -0.00002 -0.00002 2.12479 R31 2.12459 0.00000 0.00000 0.00002 0.00002 2.12461 R32 2.80807 -0.00084 0.00000 -0.00256 -0.00246 2.80561 R33 2.65112 -0.00056 0.00000 -0.00389 -0.00380 2.64731 R34 2.75782 -0.00210 0.00000 -0.01306 -0.01305 2.74477 R35 2.60661 0.01347 0.00000 0.00162 0.00161 2.60822 R36 2.02986 0.00038 0.00000 0.00043 0.00043 2.03029 R37 2.73450 0.00575 0.00000 0.01369 0.01378 2.74828 R38 2.03418 0.00118 0.00000 0.00134 0.00134 2.03552 R39 2.80849 -0.01375 0.00000 -0.00863 -0.00871 2.79978 R40 2.02896 -0.00001 0.00000 0.00013 0.00013 2.02910 R41 2.74496 0.00257 0.00000 -0.01631 -0.01637 2.72859 R42 2.03276 -0.00020 0.00000 -0.00035 -0.00035 2.03240 A1 1.90872 0.00023 0.00000 -0.00148 -0.00152 1.90720 A2 1.85773 0.00006 0.00000 0.00056 0.00074 1.85847 A3 1.90604 -0.00060 0.00000 -0.00509 -0.00509 1.90095 A4 2.06516 -0.00089 0.00000 -0.00045 -0.00052 2.06464 A5 2.04701 -0.00027 0.00000 0.00336 0.00350 2.05050 A6 1.65882 0.00154 0.00000 0.00299 0.00277 1.66159 A7 1.88318 -0.00001 0.00000 -0.00013 -0.00016 1.88302 A8 1.95855 -0.00033 0.00000 -0.00083 -0.00067 1.95788 A9 1.84706 0.00057 0.00000 0.00254 0.00230 1.84937 A10 1.89813 0.00010 0.00000 -0.00067 -0.00070 1.89743 A11 1.91451 -0.00040 0.00000 -0.00196 -0.00194 1.91257 A12 1.96047 0.00007 0.00000 0.00102 0.00113 1.96160 A13 1.86225 0.00018 0.00000 -0.00110 -0.00095 1.86130 A14 1.89670 -0.00011 0.00000 -0.00270 -0.00264 1.89406 A15 2.07354 -0.00008 0.00000 0.00851 0.00815 2.08170 A16 1.85949 -0.00002 0.00000 -0.00159 -0.00165 1.85784 A17 1.83847 0.00014 0.00000 -0.00052 -0.00052 1.83795 A18 1.92067 -0.00009 0.00000 -0.00337 -0.00316 1.91751 A19 1.96768 0.00025 0.00000 0.00685 0.00669 1.97438 A20 1.94298 0.00015 0.00000 0.00064 0.00069 1.94366 A21 1.97503 -0.00151 0.00000 -0.00162 -0.00169 1.97335 A22 1.86985 -0.00018 0.00000 -0.00235 -0.00235 1.86750 A23 1.76695 0.00113 0.00000 -0.00362 -0.00339 1.76356 A24 1.93188 0.00030 0.00000 -0.00022 -0.00029 1.93159 A25 1.89905 -0.00049 0.00000 -0.00063 -0.00070 1.89836 A26 1.93969 -0.00084 0.00000 0.00039 0.00037 1.94006 A27 1.93449 0.00225 0.00000 0.00049 0.00063 1.93512 A28 1.86689 0.00035 0.00000 -0.00014 -0.00012 1.86677 A29 1.91873 -0.00114 0.00000 0.00193 0.00189 1.92061 A30 1.90379 -0.00023 0.00000 -0.00202 -0.00206 1.90174 A31 1.90896 -0.00079 0.00000 -0.00076 -0.00072 1.90824 A32 1.90919 0.00007 0.00000 0.00290 0.00289 1.91208 A33 1.95682 0.00118 0.00000 -0.00473 -0.00480 1.95202 A34 1.84845 0.00018 0.00000 0.00039 0.00038 1.84883 A35 1.89651 -0.00017 0.00000 -0.00132 -0.00134 1.89517 A36 1.94053 -0.00054 0.00000 0.00372 0.00377 1.94430 A37 1.90816 0.00022 0.00000 -0.00124 -0.00122 1.90695 A38 1.88742 0.00045 0.00000 -0.00186 -0.00181 1.88561 A39 2.02062 -0.00111 0.00000 0.00684 0.00671 2.02732 A40 1.85918 -0.00016 0.00000 -0.00125 -0.00128 1.85790 A41 1.88247 0.00077 0.00000 -0.00114 -0.00113 1.88134 A42 1.89958 -0.00010 0.00000 -0.00195 -0.00188 1.89770 A43 1.92534 -0.00049 0.00000 0.00102 0.00108 1.92641 A44 1.88858 0.00035 0.00000 0.00117 0.00108 1.88966 A45 1.95604 0.00025 0.00000 -0.00491 -0.00487 1.95117 A46 1.86894 0.00003 0.00000 0.00075 0.00075 1.86969 A47 1.91233 0.00004 0.00000 0.00134 0.00134 1.91366 A48 1.91039 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-0.00004 0.00000 0.00076 0.00085 -1.57676 D81 0.48562 -0.00011 0.00000 -0.00382 -0.00363 0.48199 D82 0.55812 0.00016 0.00000 -0.00127 -0.00124 0.55688 D83 2.66755 -0.00022 0.00000 0.00168 0.00172 2.66928 D84 -1.55241 -0.00029 0.00000 -0.00290 -0.00275 -1.55516 D85 -1.48234 0.00016 0.00000 -0.00173 -0.00174 -1.48408 D86 0.62710 -0.00022 0.00000 0.00122 0.00122 0.62832 D87 2.69032 -0.00028 0.00000 -0.00336 -0.00326 2.68706 D88 1.02784 0.00088 0.00000 0.06021 0.06030 1.08814 D89 -2.04580 0.00045 0.00000 0.00564 0.00571 -2.04009 D90 -1.05969 0.00014 0.00000 0.05621 0.05629 -1.00340 D91 2.14985 -0.00028 0.00000 0.00164 0.00170 2.15156 D92 3.08444 0.00064 0.00000 0.05293 0.05297 3.13741 D93 0.01080 0.00021 0.00000 -0.00165 -0.00161 0.00919 D94 3.05803 0.00248 0.00000 -0.04320 -0.04317 3.01486 D95 -0.03725 -0.00053 0.00000 -0.04101 -0.04094 -0.07818 D96 -0.14836 0.00291 0.00000 0.00902 0.00892 -0.13945 D97 3.03954 -0.00009 0.00000 0.01121 0.01115 3.05070 D98 2.37326 0.00782 0.00000 0.04342 0.04361 2.41687 D99 -0.73014 0.00432 0.00000 0.07818 0.07833 -0.65182 D100 -0.70678 0.00747 0.00000 -0.00582 -0.00579 -0.71258 D101 2.47299 0.00396 0.00000 0.02895 0.02893 2.50192 D102 0.13471 -0.00290 0.00000 -0.00003 0.00002 0.13473 D103 -2.98151 -0.00381 0.00000 -0.00896 -0.00889 -2.99039 D104 -3.05315 0.00008 0.00000 -0.00222 -0.00222 -3.05537 D105 0.11382 -0.00083 0.00000 -0.01115 -0.01112 0.10269 D106 1.25048 -0.00751 0.00000 -0.00074 -0.00053 1.24995 D107 -2.91112 -0.00093 0.00000 0.00611 0.00617 -2.90495 D108 -1.92896 -0.00408 0.00000 -0.03531 -0.03517 -1.96413 D109 0.19262 0.00250 0.00000 -0.02846 -0.02846 0.16416 D110 -2.32472 -0.00458 0.00000 -0.02716 -0.02717 -2.35189 D111 0.72256 -0.00497 0.00000 -0.00280 -0.00268 0.71988 D112 0.79270 -0.00372 0.00000 -0.01870 -0.01872 0.77398 D113 -2.44321 -0.00412 0.00000 0.00566 0.00577 -2.43744 D114 1.80631 0.00517 0.00000 0.03058 0.03044 1.83675 D115 -1.24187 0.00575 0.00000 0.00613 0.00594 -1.23593 D116 -0.34503 0.00090 0.00000 0.03450 0.03449 -0.31054 D117 2.88998 0.00148 0.00000 0.01004 0.01000 2.89997 Item Value Threshold Converged? Maximum Force 0.013749 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.111990 0.001800 NO RMS Displacement 0.027228 0.001200 NO Predicted change in Energy=-7.133449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:36:46 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 -0.270831 2.024933 2.145612 2 1 0 -0.427445 0.915994 2.240489 3 1 0 -0.919028 2.556999 2.895457 4 6 0 -0.447769 2.362120 0.668919 5 1 0 -0.668165 3.459445 0.589962 6 1 0 -1.293553 1.790356 0.202070 7 6 0 0.912971 2.056409 -0.003625 8 1 0 1.311386 1.127170 0.484508 9 1 0 0.728463 1.796128 -1.078879 10 6 0 2.052636 3.089676 0.097130 11 1 0 2.217563 3.463477 1.142539 12 1 0 1.848223 3.987203 -0.543611 13 6 0 3.417133 2.503426 -0.220894 14 1 0 3.628316 2.652225 -1.312141 15 1 0 3.436958 1.397397 -0.031473 16 6 0 4.505547 3.170592 0.618900 17 1 0 5.461765 3.197969 0.033469 18 1 0 4.229989 4.241120 0.808620 19 6 0 4.755778 2.419732 1.924957 20 1 0 3.824707 1.859435 2.215020 21 1 0 5.545837 1.646239 1.735080 22 6 0 5.178963 3.269044 3.117858 23 1 0 6.117763 3.835391 2.880653 24 1 0 4.375267 4.028042 3.312189 25 6 0 5.393607 2.419924 4.371921 26 1 0 5.887282 1.465368 4.049456 27 1 0 6.073009 2.917901 5.114009 28 6 0 4.064833 2.024944 5.010350 29 1 0 4.140487 1.023984 5.516913 30 1 0 3.757031 2.799453 5.764955 31 6 0 3.131399 2.017112 3.855852 32 6 0 3.246347 1.168828 2.746925 33 6 0 2.011238 2.940506 3.808420 34 6 0 2.172372 1.240518 1.882966 35 1 0 4.069116 0.492411 2.606184 36 6 0 1.644881 3.620612 2.576227 37 1 0 1.480500 3.179773 4.714688 38 6 0 1.189870 2.310286 2.175129 39 1 0 2.015934 0.575839 1.054310 40 1 0 0.967014 4.455597 2.574900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123955 0.000000 3 H 1.124953 1.833995 0.000000 4 C 1.525001 2.135773 2.284192 0.000000 5 H 2.153079 3.041600 2.488503 1.122021 0.000000 6 H 2.208697 2.381135 2.825304 1.122592 1.824125 7 C 2.453895 2.851895 3.465759 1.548350 2.195643 8 H 2.463465 2.480241 3.582155 2.157252 3.060924 9 H 3.383532 3.623391 4.369039 2.181437 2.739019 10 C 3.275432 3.933151 4.116450 2.666140 2.789690 11 H 3.044285 3.832914 3.705756 2.922550 2.938160 12 H 3.946241 4.728868 4.640080 3.063120 2.809934 13 C 4.407991 4.833127 5.340112 3.968526 4.273303 14 H 5.249086 5.664351 6.196070 4.541280 4.767531 15 H 4.345251 4.508566 5.374589 4.063538 4.635759 16 C 5.143654 5.661022 5.914831 5.019110 5.181850 17 H 6.220918 6.690376 7.022559 6.002086 6.160690 18 H 5.191957 5.899016 5.805473 5.042973 4.964951 19 C 5.046916 5.406162 5.758831 5.353303 5.681759 20 H 4.099468 4.355631 4.842789 4.571342 5.038526 21 H 5.843422 6.038940 6.631021 6.129641 6.573647 22 C 5.673916 6.143161 6.143448 6.203219 6.373023 23 H 6.680732 7.195306 7.151988 7.082973 7.171989 24 H 5.192261 5.822321 5.510643 5.746638 5.759343 25 C 6.099043 6.378829 6.484450 6.916447 7.220035 26 H 6.469937 6.591657 6.989222 7.236371 7.675828 27 H 7.060671 7.383810 7.344440 7.911274 8.136566 28 C 5.196605 5.392816 5.440104 6.270988 6.633167 29 H 5.641568 5.622510 5.900920 6.807771 7.302702 30 H 5.470210 5.786115 5.491661 6.621268 6.840944 31 C 3.807906 4.060446 4.197593 4.804791 5.213736 32 C 3.669473 3.717142 4.393111 4.403243 5.022233 33 C 2.968340 3.536133 3.093063 4.029605 4.219831 34 C 2.579444 2.644274 3.509275 3.097909 3.829380 35 H 4.625569 4.531248 5.406272 5.258427 5.942245 36 C 2.530133 3.423772 2.794067 3.098518 3.053098 37 H 3.316770 3.858317 3.074928 4.555769 4.659221 38 C 1.488606 2.136359 2.242140 2.225583 2.699189 39 H 2.918923 2.737303 3.991092 3.067435 3.966761 40 H 2.761282 3.819049 2.695289 3.164968 2.757918 6 7 8 9 10 6 H 0.000000 7 C 2.232004 0.000000 8 H 2.702831 1.122718 0.000000 9 H 2.393619 1.121589 1.797633 0.000000 10 C 3.591132 1.541632 2.133293 2.193103 0.000000 11 H 4.001469 2.235060 2.590848 3.151535 1.122412 12 H 3.905501 2.212294 3.086261 2.518171 1.121556 13 C 4.783088 2.553010 2.612631 2.909529 1.518776 14 H 5.221154 3.072509 3.304830 3.032567 2.158744 15 H 4.752547 2.608752 2.203932 2.931210 2.190135 16 C 5.975648 3.812551 3.794245 4.363253 2.509096 17 H 6.902473 4.689996 4.660181 5.060300 3.411443 18 H 6.073192 4.054048 4.280183 4.669189 2.563768 19 C 6.321303 4.314928 3.950879 5.062726 3.331179 20 H 5.500302 3.665978 3.138099 4.521118 3.023108 21 H 7.010574 4.965359 4.445665 5.581033 4.119326 22 C 7.251331 5.423359 5.145901 6.291982 4.350964 23 H 8.141535 6.210773 6.014751 6.991498 4.982906 24 H 6.842193 5.183576 5.079193 6.128793 4.075752 25 C 7.905829 6.273249 5.783400 7.201661 5.466671 26 H 8.153060 6.443645 5.810512 7.281665 5.741408 27 H 8.925511 7.318356 6.878375 8.256780 6.431328 28 C 7.203256 5.922430 5.373147 6.947117 5.415009 29 H 7.639612 6.477585 5.774042 7.466096 6.164434 30 H 7.581054 6.474358 6.054819 7.550958 5.925659 31 C 5.742973 4.451801 3.933243 5.493132 4.054887 32 C 5.241496 3.714562 2.977304 4.622772 3.483678 33 C 5.024963 4.064420 3.850503 5.180812 3.714517 34 C 3.891063 2.410601 1.646156 3.341572 2.573506 35 H 6.018525 4.383884 3.536877 5.141919 4.136100 36 C 4.197721 3.104523 3.271660 4.186690 2.567894 37 H 5.476274 4.883290 4.704913 6.003787 4.653741 38 C 3.214138 2.210905 2.067059 3.326534 2.381154 39 H 3.626854 2.127873 1.060673 2.774380 2.690151 40 H 4.224216 3.522473 3.945473 4.525460 3.030455 11 12 13 14 15 11 H 0.000000 12 H 1.803830 0.000000 13 C 2.054170 2.183396 0.000000 14 H 2.945133 2.354046 1.121410 0.000000 15 H 2.670939 3.081145 1.122307 1.803142 0.000000 16 C 2.365344 3.013246 1.528073 2.183382 2.170043 17 H 3.438805 3.743474 2.174307 2.338811 2.710372 18 H 2.183137 2.750601 2.177202 2.717392 3.069431 19 C 2.853790 4.123672 2.530544 3.435699 2.571396 20 H 2.511190 4.005487 2.552355 3.620490 2.326061 21 H 3.838081 4.934054 3.015292 3.738241 2.762246 22 C 3.565049 5.001593 3.851944 4.733905 4.056590 23 H 4.286131 5.475180 4.322861 5.017644 4.648764 24 H 3.111559 4.610295 3.965495 4.882135 4.356696 25 C 4.648136 6.260077 5.000737 5.956406 4.925842 26 H 5.090132 6.615883 5.041338 5.937868 4.760534 27 H 5.561896 7.141490 5.973830 6.880589 5.978016 28 C 4.521255 6.293672 5.292861 6.368510 5.119377 29 H 5.365064 7.124962 5.969457 7.039138 5.605264 30 H 4.917075 6.697186 6.002795 7.079798 5.972168 31 C 3.207668 4.988293 4.115580 5.230530 3.948254 32 C 2.982929 4.552539 3.258569 4.338477 2.794293 33 C 2.724516 4.479098 4.289866 5.377563 4.377059 34 C 2.343464 3.679352 2.751472 3.784363 2.299754 35 H 3.794435 5.202609 3.530104 4.495817 2.859346 36 C 1.551811 3.147876 3.494691 4.471151 3.867082 37 H 3.658415 5.332624 5.344901 6.419820 5.434210 38 C 1.858022 3.261446 3.277031 4.268957 3.279004 39 H 2.896013 3.770793 2.702794 3.537124 1.968043 40 H 2.144722 3.274299 4.198871 5.044181 4.716608 16 17 18 19 20 16 C 0.000000 17 H 1.121531 0.000000 18 H 1.121586 1.790613 0.000000 19 C 1.527152 2.163746 2.200027 0.000000 20 H 2.174920 3.038223 2.795467 1.124706 0.000000 21 H 2.156783 2.304433 3.053390 1.121846 1.799469 22 C 2.589976 3.098142 2.679191 1.524279 2.153165 23 H 2.855999 2.990502 2.832248 2.184593 3.099286 24 H 2.829488 3.552395 2.516817 2.157745 2.491937 25 C 3.929036 4.408193 4.167478 2.528726 2.725402 26 H 4.072554 4.394442 4.577602 2.589325 2.788308 27 H 4.767263 5.124836 4.866621 3.486161 3.818291 28 C 4.559778 5.300637 4.753236 3.186363 2.810502 29 H 5.360199 6.044844 5.703157 3.902415 3.420554 30 H 5.213435 5.992901 5.183373 3.985883 3.672908 31 C 3.700900 4.629864 3.929215 2.555204 1.788258 32 C 3.181373 4.048251 3.763450 2.125741 1.046117 33 C 4.055558 5.120808 3.951360 3.369145 2.645052 34 C 3.281274 4.251160 3.793629 2.840123 1.795419 35 H 3.363395 3.984768 4.160521 2.156419 1.442741 36 C 3.495291 4.605741 3.192530 3.397638 2.825571 37 H 5.091805 6.145293 4.893211 4.368949 3.672457 38 C 3.762405 4.860430 3.851985 3.576348 2.673428 39 H 3.622222 4.448756 4.289135 3.415364 2.503303 40 H 4.242451 5.314441 3.716551 4.349932 3.877625 21 22 23 24 25 21 H 0.000000 22 C 2.163369 0.000000 23 H 2.536104 1.121767 0.000000 24 H 3.087150 1.122395 1.805444 0.000000 25 C 2.752216 1.529624 2.179868 2.178552 0.000000 26 H 2.346409 2.150078 2.652590 3.065461 1.121996 27 H 3.648588 2.215228 2.414884 2.713170 1.122614 28 C 3.614441 2.524004 3.468119 2.644338 1.526185 29 H 4.082214 3.445895 4.331685 3.733670 2.197719 30 H 4.557370 3.041304 3.868516 2.812064 2.182422 31 C 3.234924 2.510874 3.629810 2.426235 2.355032 32 C 2.557227 2.878107 3.920902 3.125554 2.969273 33 C 4.297355 3.258725 4.304081 2.649077 3.468279 34 C 3.400993 3.831379 4.826475 3.829585 4.238190 35 H 2.066603 3.033688 3.930370 3.618406 2.930429 36 C 4.452318 3.592589 4.488371 2.857034 4.326559 37 H 5.268469 4.029450 5.029685 3.326596 4.000909 38 C 4.428211 4.209609 5.206518 3.793460 4.744398 39 H 3.750922 4.638569 5.548442 4.752070 5.080932 40 H 5.437225 4.409447 5.196956 3.513202 5.193070 26 27 28 29 30 26 H 0.000000 27 H 1.810420 0.000000 28 C 2.134891 2.200202 0.000000 29 H 2.323691 2.735671 1.124389 0.000000 30 H 3.043137 2.408633 1.124293 1.833263 0.000000 31 C 2.817232 3.323771 1.484664 2.182587 2.155957 32 C 2.959571 4.080730 2.554593 2.914327 3.468176 33 C 4.154256 4.266504 2.549538 3.335522 2.625970 34 C 4.306366 5.335562 3.738618 4.138349 4.473395 35 H 2.517024 4.023404 2.851086 2.959731 3.923987 36 C 4.981309 5.151937 3.785140 4.649533 3.911965 37 H 4.775086 4.617269 2.846020 3.516607 2.535804 38 C 5.127637 5.731601 4.047877 4.639852 4.440321 39 H 4.974886 6.198892 4.684885 4.962800 5.492363 40 H 5.943468 5.906163 4.629900 5.522892 4.550106 31 32 33 34 35 31 C 0.000000 32 C 1.400898 0.000000 33 C 1.452469 2.406472 0.000000 34 C 2.327038 1.380212 2.573576 0.000000 35 H 2.183047 1.074382 3.416636 2.163410 0.000000 36 C 2.533453 2.933441 1.454325 2.534503 3.957708 37 H 2.194276 3.321778 1.077151 3.501149 4.285865 38 C 2.584630 2.420531 1.933768 1.481578 3.432278 39 H 3.342179 2.174970 3.629985 1.073751 2.575039 40 H 3.503085 4.003474 2.215282 3.502627 5.032977 36 37 38 39 40 36 C 0.000000 37 H 2.189607 0.000000 38 C 1.443907 2.699969 0.000000 39 H 3.424113 4.523884 2.224168 0.000000 40 H 1.075502 2.543637 2.193591 4.297086 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): 0.9713665 0.4995007 0.3870083 Leave Link 202 at Mon Nov 16 12:36:47 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 Mon Nov 16 12:36:47 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= 589.438364829 ECS= 6.851968048 EG= 0.793745093 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 597.084077970 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 684.5239294786 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 Mon Nov 16 12:36:48 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 Mon Nov 16 12:36:48 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:36:48 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 Mon Nov 16 12:36:48 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= 0.493186127123408 DIIS: error= 2.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.493186127123408 IErMin= 1 ErrMin= 2.86D-03 ErrMax= 2.86D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-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=7.19D-04 MaxDP=6.82D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.489266089432476 Delta-E= -0.003920037691 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.489266089432476 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.519D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D+00 0.151D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.12D-04 MaxDP=5.41D-03 DE=-3.92D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.488315467140524 Delta-E= -0.000950622292 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.488315467140524 IErMin= 3 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D-01 BMatC= 9.28D-06 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: 0.220D+00-0.780D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.219D+00-0.778D+00 0.156D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.29D-03 DE=-9.51D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.488224857119349 Delta-E= -0.000090610021 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.488224857119349 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 9.28D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.138D+00 0.509D+00-0.120D+01 0.183D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D+00 0.509D+00-0.120D+01 0.183D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.37D-03 DE=-9.06D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.488202182889836 Delta-E= -0.000022674230 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.488202182889836 IErMin= 5 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.922D-01 0.268D+00-0.847D+00 0.165D+01 Coeff: 0.236D-01-0.922D-01 0.268D+00-0.847D+00 0.165D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.69D-05 MaxDP=9.38D-04 DE=-2.27D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.488192696647730 Delta-E= -0.000009486242 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.488192696647730 IErMin= 6 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01-0.499D-01 0.110D+00-0.821D-01-0.674D+00 0.168D+01 Coeff: 0.142D-01-0.499D-01 0.110D+00-0.821D-01-0.674D+00 0.168D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=8.41D-04 DE=-9.49D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.488187512778950 Delta-E= -0.000005183869 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.488187512778950 IErMin= 7 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 8.92D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.504D-02 0.834D-02 0.359D-01-0.884D-01-0.579D+00 Coeff-Com: 0.163D+01 Coeff: 0.135D-02-0.504D-02 0.834D-02 0.359D-01-0.884D-01-0.579D+00 Coeff: 0.163D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.00D-05 MaxDP=7.16D-04 DE=-5.18D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.488184904435570 Delta-E= -0.000002608343 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.488184904435570 IErMin= 8 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 4.55D-08 BMatP= 8.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03 0.307D-03-0.618D-02 0.342D-01-0.987D-02-0.181D+00 Coeff-Com: -0.233D+00 0.140D+01 Coeff: 0.191D-03 0.307D-03-0.618D-02 0.342D-01-0.987D-02-0.181D+00 Coeff: -0.233D+00 0.140D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=4.93D-04 DE=-2.61D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.488183758274317 Delta-E= -0.000001146161 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.488183758274317 IErMin= 9 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.722D-02 0.132D-01-0.123D-01 0.288D-01 0.261D-01 Coeff-Com: -0.275D+00-0.253D+00 0.148D+01 Coeff: 0.207D-02-0.722D-02 0.132D-01-0.123D-01 0.288D-01 0.261D-01 Coeff: -0.275D+00-0.253D+00 0.148D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=3.85D-04 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.488183193319969 Delta-E= -0.000000564954 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.488183193319969 IErMin=10 ErrMin= 7.94D-06 ErrMax= 7.94D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.532D-02 0.112D-01-0.130D-01 0.829D-02 0.367D-01 Coeff-Com: -0.120D-01-0.255D+00-0.140D+00 0.137D+01 Coeff: 0.149D-02-0.532D-02 0.112D-01-0.130D-01 0.829D-02 0.367D-01 Coeff: -0.120D-01-0.255D+00-0.140D+00 0.137D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.20D-04 DE=-5.65D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.488182992668726 Delta-E= -0.000000200651 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.488182992668726 IErMin=11 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.186D-02 0.406D-02-0.891D-02 0.166D-01 0.906D-03 Coeff-Com: -0.466D-02 0.106D-01-0.224D+00-0.145D+00 0.135D+01 Coeff: 0.492D-03-0.186D-02 0.406D-02-0.891D-02 0.166D-01 0.906D-03 Coeff: -0.466D-02 0.106D-01-0.224D+00-0.145D+00 0.135D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=9.95D-06 MaxDP=1.53D-04 DE=-2.01D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.488182931586607 Delta-E= -0.000000061082 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.488182931586607 IErMin=12 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.121D-03 0.757D-04-0.609D-03-0.180D-02 0.285D-02 Coeff-Com: 0.125D-01-0.924D-02 0.100D-01-0.171D+00-0.683D-01 0.123D+01 Coeff: -0.604D-04 0.121D-03 0.757D-04-0.609D-03-0.180D-02 0.285D-02 Coeff: 0.125D-01-0.924D-02 0.100D-01-0.171D+00-0.683D-01 0.123D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=6.94D-05 DE=-6.11D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.488182921465409 Delta-E= -0.000000010121 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.488182921465409 IErMin=13 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 9.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.457D-03 0.863D-03-0.112D-02 0.128D-03 0.646D-03 Coeff-Com: -0.455D-03 0.601D-02-0.284D-02 0.210D-01-0.112D+00-0.141D+00 Coeff-Com: 0.123D+01 Coeff: 0.139D-03-0.457D-03 0.863D-03-0.112D-02 0.128D-03 0.646D-03 Coeff: -0.455D-03 0.601D-02-0.284D-02 0.210D-01-0.112D+00-0.141D+00 Coeff: 0.123D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.40D-05 DE=-1.01D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.488182920333202 Delta-E= -0.000000001132 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.488182920333202 IErMin=14 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.572D-04 0.145D-03-0.230D-04-0.742D-03 0.281D-03 Coeff-Com: 0.112D-02 0.840D-03 0.217D-02-0.855D-02 0.237D-01-0.270D-01 Coeff-Com: -0.270D+00 0.128D+01 Coeff: 0.129D-04-0.572D-04 0.145D-03-0.230D-04-0.742D-03 0.281D-03 Coeff: 0.112D-02 0.840D-03 0.217D-02-0.855D-02 0.237D-01-0.270D-01 Coeff: -0.270D+00 0.128D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=4.61D-06 DE=-1.13D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.488182920219629 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.488182920219629 IErMin=15 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-05-0.142D-04 0.316D-04-0.103D-03 0.377D-03-0.530D-03 Coeff-Com: 0.142D-03 0.263D-04 0.254D-04 0.298D-02-0.669D-02 0.886D-02 Coeff-Com: 0.553D-01-0.513D+00 0.145D+01 Coeff: 0.466D-05-0.142D-04 0.316D-04-0.103D-03 0.377D-03-0.530D-03 Coeff: 0.142D-03 0.263D-04 0.254D-04 0.298D-02-0.669D-02 0.886D-02 Coeff: 0.553D-01-0.513D+00 0.145D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.61D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.488182920194276 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.488182920194276 IErMin=16 ErrMin= 7.51D-08 ErrMax= 7.51D-08 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-05-0.189D-04 0.423D-04-0.356D-04-0.117D-03 0.169D-03 Coeff-Com: -0.715D-04 0.215D-03-0.135D-03-0.155D-02 0.246D-02-0.379D-02 Coeff-Com: -0.237D-01 0.213D+00-0.910D+00 0.172D+01 Coeff: 0.495D-05-0.189D-04 0.423D-04-0.356D-04-0.117D-03 0.169D-03 Coeff: -0.715D-04 0.215D-03-0.135D-03-0.155D-02 0.246D-02-0.379D-02 Coeff: -0.237D-01 0.213D+00-0.910D+00 0.172D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=8.74D-07 DE=-2.54D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.488182920192344 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.488182920192344 IErMin=17 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 3.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-05 0.165D-04-0.367D-04 0.415D-04 0.920D-05-0.513D-04 Coeff-Com: 0.536D-04-0.182D-03 0.165D-03 0.311D-03-0.566D-03 0.768D-03 Coeff-Com: 0.525D-02-0.380D-01 0.189D+00-0.608D+00 0.145D+01 Coeff: -0.450D-05 0.165D-04-0.367D-04 0.415D-04 0.920D-05-0.513D-04 Coeff: 0.536D-04-0.182D-03 0.165D-03 0.311D-03-0.566D-03 0.768D-03 Coeff: 0.525D-02-0.380D-01 0.189D+00-0.608D+00 0.145D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.28D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.488182920193140 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.86D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.488182920192344 IErMin=18 ErrMin= 7.86D-09 ErrMax= 7.86D-09 EMaxC= 1.00D-01 BMatC= 4.99D-15 BMatP= 4.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.01D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.10D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.10D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.303D-05-0.590D-05 0.646D-05-0.128D-04 0.495D-04-0.575D-04 Coeff-Com: -0.668D-04 0.124D-03-0.464D-04-0.171D-03 0.204D-02-0.972D-02 Coeff-Com: 0.635D-01-0.459D+00 0.140D+01 Coeff: 0.303D-05-0.590D-05 0.646D-05-0.128D-04 0.495D-04-0.575D-04 Coeff: -0.668D-04 0.124D-03-0.464D-04-0.171D-03 0.204D-02-0.972D-02 Coeff: 0.635D-01-0.459D+00 0.140D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=1.22D-07 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=5.46D-09 MaxDP=1.22D-07 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.488182920193 A.U. after 19 cycles Convg = 0.5464D-08 -V/T = 1.0034 KE=-1.446214110519D+02 PE=-1.164301415970D+03 EE= 6.248870804631D+02 Leave Link 502 at Mon Nov 16 12:36:48 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 Mon Nov 16 12:36:48 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 12:36:49 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 204.1040737063 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 Mon Nov 16 12:36:49 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 1.701D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:36:49 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:36:49 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. 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= -230.903697608542 Leave Link 401 at Mon Nov 16 12:36:50 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 Mon Nov 16 12:36:52 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 -0.000318 CU -0.000346 UV -0.000377 TOTAL -230.558988 ITN= 1 MaxIt= 64 E= -230.5579471313 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5592926338 DE=-1.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5595917660 DE=-2.99D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5596501593 DE=-5.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5596734877 DE=-2.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5596798634 DE=-6.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5596817492 DE=-1.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5596817976 DE=-4.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5596813444 DE= 4.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5596807991 DE= 5.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5596803137 DE= 4.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5596799249 DE= 3.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5596796292 DE= 2.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5596794111 DE= 2.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5596792532 DE= 1.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5596791402 DE= 1.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5596790600 DE= 8.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5596790035 DE= 5.65D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5596789638 DE= 3.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5596789360 DE= 2.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5596789166 DE= 1.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5596789030 DE= 1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5596788935 DE= 9.49D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5711441628 ( 9) 0.7964461 ( 1) 0.3597612 ( 22) 0.2364499 ( 20) 0.1839459 ( 64)-0.1353586 ( 14)-0.0973605 ( 23)-0.0964775 ( 2) 0.0958844 ( 6)-0.0952518 ( 38)-0.0872907 ( 5)-0.0790474 ( 78) 0.0736690 ( 152)-0.0729699 ( 7)-0.0700843 ( 21) 0.0682081 ( 131)-0.0653723 ( 4)-0.0648396 ( 53)-0.0607905 ( 68) 0.0599768 ( 13) 0.0573793 ( 11)-0.0536117 ( 47) 0.0440687 ( 96) 0.0434479 ( 45)-0.0394559 ( 19) 0.0392233 ( 106)-0.0387593 ( 26) 0.0363175 ( 109) 0.0359773 ( 48)-0.0337457 ( 52)-0.0305906 ( 81) 0.0298893 ( 108)-0.0293429 ( 101)-0.0286504 ( 128) 0.0283359 ( 69)-0.0274033 ( 77)-0.0266367 ( 30)-0.0260736 ( 28) 0.0260730 ( 43)-0.0252915 ( 17) 0.0248358 ( 166)-0.0238444 ( 105) 0.0231172 ( 154) 0.0229546 ( 73)-0.0226705 ( 168)-0.0221325 ( 56)-0.0219424 ( 41)-0.0210446 ( 46) 0.0208127 ( 37)-0.0206098 ( 36) 0.0202894 ( ( 2) EIGENVALUE -230.5596788869 ( 1) 0.7712023 ( 9)-0.3614696 ( 14)-0.2319549 ( 5)-0.2215027 ( 13) 0.1669369 ( 4)-0.1460534 ( 11)-0.1333586 ( 47) 0.0990431 ( 20)-0.0978057 ( 22)-0.0812099 ( 52)-0.0759282 ( 17) 0.0708796 ( 64) 0.0649222 ( 30)-0.0642511 ( 101)-0.0615673 ( 69)-0.0608168 ( 28) 0.0577068 ( 41)-0.0512459 ( 37)-0.0499878 ( 73)-0.0462453 ( 23) 0.0460021 ( 67) 0.0411037 ( 38) 0.0406642 ( 58)-0.0383921 ( 78)-0.0372612 ( 6) 0.0364640 ( 32)-0.0360080 ( 7) 0.0353390 ( 125) 0.0349513 ( 88)-0.0339628 ( 57)-0.0336551 ( 152) 0.0336518 ( 59) 0.0333707 ( 49) 0.0327222 ( 80)-0.0312473 ( 2)-0.0297298 ( 131) 0.0292123 ( 65)-0.0285937 ( 21)-0.0283194 ( 68)-0.0279908 ( 24) 0.0279903 ( 53) 0.0277959 ( 29)-0.0253083 ( 55)-0.0249399 ( 91) 0.0244160 ( 3)-0.0227558 ( 160)-0.0225226 ( 12) 0.0222881 ( 162) 0.0218541 ( 112) 0.0216673 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193408D+01 2 0.193003D-02 0.167869D+01 3 0.230975D-03 0.165988D+00 0.174424D+01 4 -0.341186D-01 0.236608D+00 -0.215836D+00 0.161904D+00 5 0.422280D-01 0.755933D+00 -0.307141D+00 0.118576D+00 0.404871D+00 6 0.789451D-04 0.725661D-01 0.443216D-01 0.752041D-03 0.257829D-01 6 6 0.762112D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192261D+01 2 -0.193010D-02 0.112227D+01 3 -0.231015D-03 -0.165988D+00 0.181765D+01 4 0.341187D-01 -0.236608D+00 0.215836D+00 0.141963D+00 5 -0.422280D-01 -0.755933D+00 0.307141D+00 -0.118576D+00 0.907951D+00 6 -0.789072D-04 -0.725662D-01 -0.443216D-01 -0.751982D-03 -0.257829D-01 6 6 0.875465D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192835D+01 2 -0.352476D-07 0.140048D+01 3 -0.199888D-07 0.179222D-07 0.178094D+01 4 0.269417D-07 -0.209743D-07 -0.865427D-07 0.151934D+00 5 -0.252417D-07 -0.178214D-06 -0.261243D-07 0.905778D-08 0.656411D+00 6 0.189309D-07 -0.598625D-08 -0.444298D-08 0.294352D-07 0.108214D-09 6 6 0.818788D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:42:21 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 Mon Nov 16 12:42:21 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 Mon Nov 16 12:42:22 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= -0.0114653 Derivative Coupling 0.0025341291 -0.0007616609 0.0102575753 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061246245 0.0068045670 -0.0047660113 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0295266258 -0.0330688294 -0.0216689371 0.0142215190 0.0049951349 0.0322173630 -0.0676652201 0.0136328246 -0.0329729280 -0.0233458817 0.0078111726 -0.0149028619 0.0002900105 0.0003930593 0.0005127855 0.0346066730 0.0409874088 0.0117964474 -0.0063868928 -0.0099776756 -0.0002090888 0.0071121230 -0.0292606348 0.0176796156 0.0006737975 -0.0023847955 0.0012109590 0.0023084921 0.0008294290 0.0008450813 Unscaled Gradient Difference -0.0007558116 -0.0104044911 0.0178075437 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002565530 -0.0058996195 0.0014241735 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0175352889 0.0473045793 0.0374646703 -0.0313648948 -0.0357946526 -0.0548810875 0.0080239601 -0.0779776660 0.0044193690 0.0832773152 -0.0377649727 0.0172405109 -0.0007071936 -0.0003391222 -0.0011889180 0.0047892732 0.0347035482 -0.1082776175 -0.0119238095 -0.0116764395 -0.0109034321 -0.0440380192 0.0871895941 0.1128774339 0.0107751006 0.0127286892 -0.0125486484 -0.0002840785 -0.0020694471 -0.0034339979 Gradient of iOther State 0.0008998946 0.0028621532 0.0082729405 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0045239075 0.0076693262 -0.0026633262 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0145530146 -0.0251244130 -0.0162037559 0.0045778359 0.0115077647 0.0216433185 -0.0351025689 0.0151213162 -0.0199590527 -0.0162099757 0.0047168276 -0.0066698046 0.0001529831 0.0003282086 0.0002994754 0.0165490997 0.0108289055 0.0295814629 -0.0015348096 -0.0035475022 0.0016150277 0.0126183798 -0.0225161318 -0.0178063899 -0.0022681511 -0.0031763160 0.0027983257 0.0012403900 0.0013298609 -0.0009082213 Gradient of iVec State. 0.0001440831 -0.0075423379 0.0260804842 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0042673545 0.0017697066 -0.0012391526 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0029822742 0.0221801663 0.0212609143 -0.0267870588 -0.0242868879 -0.0332377690 -0.0270786089 -0.0628563498 -0.0155396837 0.0670673395 -0.0330481451 0.0105707063 -0.0005542104 -0.0000109136 -0.0008894425 0.0213383729 0.0455324537 -0.0786961547 -0.0134586192 -0.0152239417 -0.0092884044 -0.0314196394 0.0646734624 0.0950710439 0.0085069495 0.0095523732 -0.0097503227 0.0009563115 -0.0007395862 -0.0043422192 The angle between DerCp and UGrDif has cos=-0.325 and it is: 1.902 rad or :108.98 degrees. The length**2 of DerCp is:0.0150 and GrDif is:0.0606 But the length of DerCp is:0.1224 and GrDif is:0.2462 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1224) and UGrDif(L=0.2462) is 108.98 degs Angle of Force (L=0.1961) and UGrDif(L=0.2462) is 16.28 degs Angle of Force (L=0.1961) and DerCp (L=0.1224) is 93.78 degs Projected Gradient of iVec State. -0.0003421135 0.0014933138 0.0066648942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017794404 0.0037001498 -0.0003270030 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013486955 -0.0027816473 -0.0005034755 -0.0068368186 0.0034382824 -0.0015652582 -0.0039311546 -0.0036717062 -0.0046859153 0.0077372512 -0.0049180655 0.0027310171 -0.0000908641 0.0000992056 -0.0001216059 0.0020640478 -0.0015697281 0.0066336725 -0.0006705339 -0.0010582957 -0.0000793866 0.0022640129 0.0046819981 -0.0071108677 -0.0007998136 -0.0000382843 0.0002077394 0.0001752416 0.0006247775 -0.0018438110 Projected Ivec Gradient: RMS= 0.00185 MAX= 0.00774 Leave Link 1003 at Mon Nov 16 12:43:44 2009, MaxMem= 104857600 cpu: 82.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.095071044 RMS 0.017902945 Leave Link 716 at Mon Nov 16 12:43:44 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 Mon Nov 16 12:43:45 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= 86.547848591 ECS= 2.223105380 EG= 0.229253461 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.000207431 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 120.2846292658 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 Mon Nov 16 12:43:48 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 Mon Nov 16 12:43:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:43:49 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 Mon Nov 16 12:43:49 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= 0.219975440762184 DIIS: error= 2.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.219975440762184 IErMin= 1 ErrMin= 2.42D-03 ErrMax= 2.42D-03 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 3.92D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-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=1.38D-03 MaxDP=7.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.218378122818052 Delta-E= -0.001597317944 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.218378122818052 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 7.27D-05 BMatP= 3.92D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.632D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.625D+00 0.162D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=6.17D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.217916761109308 Delta-E= -0.000461361709 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.217916761109308 IErMin= 3 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 7.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.290D+00-0.876D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.289D+00-0.873D+00 0.158D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=1.94D-03 DE=-4.61D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.217883109949085 Delta-E= -0.000033651160 Rises=F Damp=F DIIS: error= 9.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.217883109949085 IErMin= 4 ErrMin= 9.26D-05 ErrMax= 9.26D-05 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D+00 0.628D+00-0.127D+01 0.184D+01 Coeff: -0.204D+00 0.628D+00-0.127D+01 0.184D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=1.08D-03 DE=-3.37D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.217873298426412 Delta-E= -0.000009811523 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.217873298426412 IErMin= 5 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D+00-0.519D+00 0.110D+01-0.213D+01 0.238D+01 Coeff: 0.167D+00-0.519D+00 0.110D+01-0.213D+01 0.238D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=1.21D-03 DE=-9.81D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.217864888239689 Delta-E= -0.000008410187 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.217864888239689 IErMin= 6 ErrMin= 4.39D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-01 0.113D+00-0.265D+00 0.907D+00-0.265D+01 0.294D+01 Coeff: -0.363D-01 0.113D+00-0.265D+00 0.907D+00-0.265D+01 0.294D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=1.88D-03 DE=-8.41D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.217857280850453 Delta-E= -0.000007607389 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.217857280850453 IErMin= 7 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.541D-01 0.122D+00-0.274D+00 0.593D+00-0.952D+00 Coeff-Com: 0.155D+01 Coeff: 0.173D-01-0.541D-01 0.122D+00-0.274D+00 0.593D+00-0.952D+00 Coeff: 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=7.30D-04 DE=-7.61D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.217856061272642 Delta-E= -0.000001219578 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.217856061272642 IErMin= 8 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-02 0.259D-01-0.583D-01 0.126D+00-0.218D+00 0.191D+00 Coeff-Com: -0.600D+00 0.154D+01 Coeff: -0.829D-02 0.259D-01-0.583D-01 0.126D+00-0.218D+00 0.191D+00 Coeff: -0.600D+00 0.154D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=4.00D-04 DE=-1.22D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.217855818831083 Delta-E= -0.000000242442 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.217855818831083 IErMin= 9 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-02-0.217D-01 0.453D-01-0.918D-01 0.161D+00-0.129D+00 Coeff-Com: 0.143D+00-0.573D+00 0.146D+01 Coeff: 0.707D-02-0.217D-01 0.453D-01-0.918D-01 0.161D+00-0.129D+00 Coeff: 0.143D+00-0.573D+00 0.146D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.35D-05 DE=-2.42D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.217855802106470 Delta-E= -0.000000016725 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.217855802106470 IErMin=10 ErrMin= 9.90D-07 ErrMax= 9.90D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.993D-02-0.199D-01 0.359D-01-0.509D-01 0.355D-01 Coeff-Com: -0.242D-01 0.130D+00-0.642D+00 0.153D+01 Coeff: -0.327D-02 0.993D-02-0.199D-01 0.359D-01-0.509D-01 0.355D-01 Coeff: -0.242D-01 0.130D+00-0.642D+00 0.153D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=2.07D-05 DE=-1.67D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.217855800134331 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.217855800134331 IErMin=11 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.402D-02 0.804D-02-0.147D-01 0.227D-01-0.170D-01 Coeff-Com: 0.948D-02-0.517D-01 0.262D+00-0.882D+00 0.167D+01 Coeff: 0.133D-02-0.402D-02 0.804D-02-0.147D-01 0.227D-01-0.170D-01 Coeff: 0.948D-02-0.517D-01 0.262D+00-0.882D+00 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=7.65D-06 DE=-1.97D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.217855799907994 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.217855799907994 IErMin=12 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-03 0.162D-02-0.327D-02 0.607D-02-0.907D-02 0.684D-02 Coeff-Com: -0.305D-02 0.171D-01-0.889D-01 0.325D+00-0.790D+00 0.154D+01 Coeff: -0.534D-03 0.162D-02-0.327D-02 0.607D-02-0.907D-02 0.684D-02 Coeff: -0.305D-02 0.171D-01-0.889D-01 0.325D+00-0.790D+00 0.154D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=1.34D-06 DE=-2.26D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.217855799897464 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.217855799897464 IErMin=13 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 6.73D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.334D-03 0.677D-03-0.122D-02 0.160D-02-0.112D-02 Coeff-Com: 0.263D-03-0.218D-02 0.110D-01-0.458D-01 0.143D+00-0.494D+00 Coeff-Com: 0.139D+01 Coeff: 0.110D-03-0.334D-03 0.677D-03-0.122D-02 0.160D-02-0.112D-02 Coeff: 0.263D-03-0.218D-02 0.110D-01-0.458D-01 0.143D+00-0.494D+00 Coeff: 0.139D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=5.10D-07 DE=-1.05D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.217855799896739 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.62D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.217855799896739 IErMin=14 ErrMin= 7.62D-09 ErrMax= 7.62D-09 EMaxC= 1.00D-01 BMatC= 5.88D-15 BMatP= 6.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.482D-04-0.100D-03 0.186D-03-0.178D-03 0.978D-04 Coeff-Com: 0.759D-04-0.112D-03 0.716D-03-0.584D-03-0.970D-02 0.951D-01 Coeff-Com: -0.563D+00 0.148D+01 Coeff: -0.156D-04 0.482D-04-0.100D-03 0.186D-03-0.178D-03 0.978D-04 Coeff: 0.759D-04-0.112D-03 0.716D-03-0.584D-03-0.970D-02 0.951D-01 Coeff: -0.563D+00 0.148D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.09D-07 DE=-7.25D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.217855799896711 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.45D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.217855799896711 IErMin=15 ErrMin= 3.45D-09 ErrMax= 3.45D-09 EMaxC= 1.00D-01 BMatC= 5.95D-16 BMatP= 5.88D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-06-0.343D-05 0.865D-05-0.222D-04-0.613D-05 0.162D-04 Coeff-Com: -0.772D-04 0.233D-03-0.125D-02 0.354D-02-0.302D-02-0.272D-01 Coeff-Com: 0.255D+00-0.924D+00 0.170D+01 Coeff: 0.959D-06-0.343D-05 0.865D-05-0.222D-04-0.613D-05 0.162D-04 Coeff: -0.772D-04 0.233D-03-0.125D-02 0.354D-02-0.302D-02-0.272D-01 Coeff: 0.255D+00-0.924D+00 0.170D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=6.68D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.67D-09 MaxDP=6.68D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.217855799897 A.U. after 16 cycles Convg = 0.6665D-08 -V/T = 1.0044 KE=-4.947124050709D+01 PE=-1.701904894076D+02 EE= 9.959495644879D+01 Leave Link 502 at Mon Nov 16 12:43:49 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 Mon Nov 16 12:43:49 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: 0.217855799897 ONIOM: gridpoint 2 method: high system: model energy: -230.559678886883 ONIOM: gridpoint 3 method: low system: real energy: 0.488182920193 ONIOM: extrapolated energy = -230.289351766587 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=0.1227) and UGrDif(L=0.2468) is 108.01 degs Angle of Force (L=0.1981) and UGrDif(L=0.2468) is 15.99 degs Angle of Force (L=0.1981) and DerCp (L=0.1227) is 92.95 degs Conical Intersection: SCoef= 0.09290632 EDif= -0.01146528 (' Scaled Projected Gradient of iVec State. ') -0.0002923020 0.0004026848 0.0060015418 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012823541 0.0023067894 -0.0001525612 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023628078 0.0022684040 0.0027522048 -0.0096208123 0.0002333879 -0.0064184976 -0.0033768477 -0.0106466956 -0.0043700256 0.0151646162 -0.0082931066 0.0042438344 -0.0001537112 0.0000696947 -0.0002272009 0.0025798578 0.0016505061 -0.0030691979 -0.0017579950 -0.0021323792 -0.0010598999 -0.0017880658 0.0126000074 0.0053673190 0.0001703115 0.0010998853 -0.0009171433 0.0001554022 0.0004408217 -0.0021503736 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:43:49 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 0.000292302 -0.000402685 -0.006001542 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 -0.001282354 -0.002306789 0.000152561 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.002362808 -0.002268404 -0.002752205 32 6 0.009620812 -0.000233388 0.006418498 33 6 0.003376848 0.010646696 0.004370026 34 6 -0.015164616 0.008293107 -0.004243834 35 1 0.000153711 -0.000069695 0.000227201 36 6 -0.002579858 -0.001650506 0.003069198 37 1 0.001757995 0.002132379 0.001059900 38 6 0.001788066 -0.012600007 -0.005367319 39 1 -0.000170311 -0.001099885 0.000917143 40 1 -0.000155402 -0.000440822 0.002150374 ------------------------------------------------------------------- Cartesian Forces: Max 0.015164616 RMS 0.002710016 Leave Link 716 at Mon Nov 16 12:43:49 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012127171 RMS 0.001656071 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 --- 0.00464 0.00534 0.00546 0.00614 0.00724 Eigenvalues --- 0.00820 0.01108 0.01311 0.01482 0.01520 Eigenvalues --- 0.02019 0.02140 0.02167 0.02221 0.02326 Eigenvalues --- 0.02780 0.03116 0.03396 0.03488 0.03653 Eigenvalues --- 0.03901 0.03905 0.04022 0.04321 0.04718 Eigenvalues --- 0.04825 0.04891 0.04944 0.04984 0.05028 Eigenvalues --- 0.05114 0.05506 0.05587 0.05891 0.06456 Eigenvalues --- 0.07019 0.07103 0.07282 0.07644 0.07947 Eigenvalues --- 0.08121 0.08160 0.08228 0.08265 0.08313 Eigenvalues --- 0.08368 0.08539 0.08993 0.09393 0.09513 Eigenvalues --- 0.10322 0.11630 0.11786 0.12102 0.12163 Eigenvalues --- 0.12523 0.12703 0.13039 0.13705 0.15154 Eigenvalues --- 0.15743 0.15994 0.16020 0.16622 0.18109 Eigenvalues --- 0.20959 0.21419 0.21835 0.21930 0.21983 Eigenvalues --- 0.23503 0.24118 0.25788 0.27729 0.29509 Eigenvalues --- 0.29904 0.30234 0.30370 0.30459 0.30584 Eigenvalues --- 0.30629 0.30717 0.30829 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34152 0.34789 0.35239 Eigenvalues --- 0.36482 0.36489 0.36533 0.36612 0.40625 Eigenvalues --- 0.42680 0.46052 0.65521 1.473481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 78.34 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.03500907 RMS(Int)= 0.00059522 Iteration 2 RMS(Cart)= 0.00097548 RMS(Int)= 0.00019879 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00019879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12397 0.00000 0.00000 -0.00002 -0.00002 2.12394 R2 2.12585 0.00000 0.00000 0.00002 0.00002 2.12587 R3 2.88183 -0.00046 0.00000 0.00362 0.00339 2.88522 R4 2.81306 0.00014 0.00000 -0.00177 -0.00161 2.81145 R5 2.12031 0.00000 0.00000 0.00002 0.00002 2.12033 R6 2.12139 0.00000 0.00000 -0.00001 -0.00001 2.12138 R7 2.92596 -0.00055 0.00000 0.00256 0.00233 2.92829 R8 2.12163 0.00000 0.00000 0.00000 0.00000 2.12162 R9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 R10 2.91326 -0.00003 0.00000 0.00308 0.00291 2.91618 R11 2.12105 0.00089 0.00000 -0.00297 -0.00251 2.11854 R12 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 R13 2.87007 0.00012 0.00000 0.00001 0.00015 2.87022 R14 2.93250 0.00106 0.00000 -0.01362 -0.01306 2.91944 R15 2.11916 0.00000 0.00000 0.00000 0.00000 2.11916 R16 2.12085 0.00000 0.00000 0.00001 0.00001 2.12086 R17 2.88764 -0.00012 0.00000 0.00115 0.00097 2.88861 R18 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 R19 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 R20 2.88590 -0.00038 0.00000 0.00097 0.00079 2.88669 R21 2.12539 0.00000 0.00000 0.00001 0.00001 2.12539 R22 2.11998 0.00000 0.00000 0.00001 0.00001 2.11999 R23 2.88047 -0.00026 0.00000 0.00083 0.00056 2.88103 R24 2.11983 0.00000 0.00000 0.00000 0.00000 2.11984 R25 2.12102 0.00000 0.00000 -0.00002 -0.00002 2.12100 R26 2.89057 -0.00039 0.00000 0.00124 0.00108 2.89165 R27 2.12027 0.00000 0.00000 0.00001 0.00001 2.12028 R28 2.12143 0.00000 0.00000 0.00000 0.00000 2.12143 R29 2.88407 -0.00028 0.00000 0.00095 0.00082 2.88490 R30 2.12479 0.00000 0.00000 0.00000 0.00000 2.12478 R31 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 R32 2.80561 -0.00042 0.00000 -0.00333 -0.00314 2.80247 R33 2.64731 0.00018 0.00000 -0.00329 -0.00319 2.64413 R34 2.74477 0.00358 0.00000 -0.00692 -0.00696 2.73781 R35 2.60822 0.01213 0.00000 0.00268 0.00268 2.61091 R36 2.03029 0.00013 0.00000 0.00009 0.00009 2.03037 R37 2.74828 0.00077 0.00000 0.01013 0.01017 2.75845 R38 2.03552 0.00050 0.00000 0.00042 0.00042 2.03595 R39 2.79978 -0.00930 0.00000 -0.01454 -0.01462 2.78515 R40 2.02910 0.00000 0.00000 0.00025 0.00025 2.02934 R41 2.72859 0.00794 0.00000 -0.01534 -0.01522 2.71337 R42 2.03240 -0.00025 0.00000 -0.00067 -0.00067 2.03173 A1 1.90720 0.00014 0.00000 -0.00256 -0.00261 1.90459 A2 1.85847 0.00009 0.00000 0.00155 0.00180 1.86027 A3 1.90095 -0.00028 0.00000 -0.00537 -0.00535 1.89560 A4 2.06464 -0.00059 0.00000 -0.00458 -0.00472 2.05992 A5 2.05050 -0.00024 0.00000 0.00074 0.00084 2.05134 A6 1.66159 0.00095 0.00000 0.01124 0.01103 1.67262 A7 1.88302 -0.00009 0.00000 0.00083 0.00072 1.88373 A8 1.95788 -0.00018 0.00000 -0.00336 -0.00312 1.95476 A9 1.84937 0.00047 0.00000 0.00671 0.00649 1.85585 A10 1.89743 0.00008 0.00000 -0.00165 -0.00168 1.89575 A11 1.91257 -0.00020 0.00000 -0.00210 -0.00206 1.91051 A12 1.96160 -0.00008 0.00000 -0.00028 -0.00021 1.96139 A13 1.86130 0.00008 0.00000 -0.00049 -0.00028 1.86102 A14 1.89406 -0.00027 0.00000 -0.00182 -0.00179 1.89228 A15 2.08170 0.00034 0.00000 0.00607 0.00563 2.08733 A16 1.85784 0.00004 0.00000 -0.00164 -0.00170 1.85614 A17 1.83795 -0.00007 0.00000 0.00169 0.00165 1.83960 A18 1.91751 -0.00013 0.00000 -0.00430 -0.00401 1.91350 A19 1.97438 0.00020 0.00000 0.00471 0.00445 1.97883 A20 1.94366 0.00020 0.00000 -0.00040 -0.00028 1.94339 A21 1.97335 -0.00138 0.00000 0.00024 0.00014 1.97348 A22 1.86750 -0.00016 0.00000 -0.00329 -0.00327 1.86424 A23 1.76356 0.00099 0.00000 -0.00061 -0.00027 1.76328 A24 1.93159 0.00026 0.00000 -0.00084 -0.00095 1.93064 A25 1.89836 -0.00047 0.00000 -0.00118 -0.00124 1.89711 A26 1.94006 -0.00075 0.00000 0.00021 0.00023 1.94029 A27 1.93512 0.00206 0.00000 0.00207 0.00215 1.93727 A28 1.86677 0.00032 0.00000 -0.00039 -0.00037 1.86640 A29 1.92061 -0.00097 0.00000 0.00166 0.00165 1.92227 A30 1.90174 -0.00028 0.00000 -0.00242 -0.00246 1.89927 A31 1.90824 -0.00063 0.00000 -0.00207 -0.00193 1.90631 A32 1.91208 0.00009 0.00000 0.00380 0.00382 1.91590 A33 1.95202 0.00088 0.00000 -0.00461 -0.00490 1.94712 A34 1.84883 0.00014 0.00000 0.00100 0.00097 1.84980 A35 1.89517 -0.00012 0.00000 -0.00245 -0.00243 1.89275 A36 1.94430 -0.00041 0.00000 0.00445 0.00458 1.94888 A37 1.90695 0.00013 0.00000 -0.00174 -0.00172 1.90523 A38 1.88561 0.00040 0.00000 -0.00194 -0.00186 1.88376 A39 2.02732 -0.00089 0.00000 0.00822 0.00804 2.03537 A40 1.85790 -0.00013 0.00000 -0.00171 -0.00174 1.85616 A41 1.88134 0.00063 0.00000 -0.00108 -0.00111 1.88023 A42 1.89770 -0.00010 0.00000 -0.00253 -0.00241 1.89529 A43 1.92641 -0.00041 0.00000 0.00131 0.00143 1.92785 A44 1.88966 0.00023 0.00000 0.00151 0.00135 1.89102 A45 1.95117 0.00031 0.00000 -0.00631 -0.00628 1.94489 A46 1.86969 0.00004 0.00000 0.00107 0.00107 1.87076 A47 1.91366 0.00004 0.00000 0.00206 0.00207 1.91573 A48 1.91125 -0.00023 0.00000 0.00067 0.00063 1.91189 A49 1.87380 0.00007 0.00000 -0.00005 0.00027 1.87407 A50 1.96128 0.00011 0.00000 0.00010 0.00011 1.96138 A51 1.94384 -0.00027 0.00000 -0.00093 -0.00148 1.94236 A52 1.87663 -0.00005 0.00000 0.00049 0.00041 1.87704 A53 1.85785 0.00040 0.00000 0.00039 0.00039 1.85825 A54 1.94464 -0.00022 0.00000 0.00007 0.00039 1.94503 A55 1.93936 0.00006 0.00000 0.00764 0.00781 1.94717 A56 1.91861 -0.00075 0.00000 -0.00262 -0.00268 1.91593 A57 1.79617 0.00127 0.00000 -0.01123 -0.01146 1.78470 A58 1.90636 0.00019 0.00000 0.00050 0.00047 1.90683 A59 1.96919 -0.00041 0.00000 0.00334 0.00324 1.97243 A60 1.93203 -0.00034 0.00000 0.00184 0.00205 1.93408 A61 2.17384 -0.00078 0.00000 -0.01084 -0.01172 2.16213 A62 2.10240 0.00028 0.00000 0.00558 0.00520 2.10759 A63 2.00688 0.00050 0.00000 0.00595 0.00549 2.01236 A64 1.98253 0.00188 0.00000 -0.00453 -0.00431 1.97822 A65 2.15049 -0.00108 0.00000 0.00294 0.00282 2.15330 A66 2.14909 -0.00072 0.00000 0.00134 0.00123 2.15031 A67 2.11676 -0.00185 0.00000 0.00322 0.00313 2.11989 A68 2.08718 0.00071 0.00000 -0.00472 -0.00470 2.08248 A69 2.07699 0.00132 0.00000 0.00151 0.00158 2.07857 A70 2.01537 0.00129 0.00000 -0.00225 -0.00218 2.01319 A71 2.17037 -0.00119 0.00000 -0.00241 -0.00245 2.16792 A72 2.09732 -0.00010 0.00000 0.00458 0.00454 2.10187 A73 1.46094 0.00843 0.00000 -0.00290 -0.00287 1.45807 A74 2.12102 -0.00237 0.00000 -0.00893 -0.00895 2.11207 A75 2.10085 -0.00056 0.00000 0.00241 0.00207 2.10293 A76 2.10412 -0.00132 0.00000 -0.00533 -0.00633 2.09778 A77 2.08138 0.00356 0.00000 0.00190 0.00082 2.08220 A78 2.09561 -0.00223 0.00000 0.00817 0.00755 2.10316 D1 2.78879 -0.00014 0.00000 -0.02438 -0.02434 2.76446 D2 0.69938 -0.00006 0.00000 -0.02086 -0.02084 0.67854 D3 -1.44715 -0.00017 0.00000 -0.02298 -0.02304 -1.47019 D4 0.63535 0.00002 0.00000 -0.01900 -0.01901 0.61633 D5 -1.45406 0.00009 0.00000 -0.01548 -0.01552 -1.46958 D6 2.68259 -0.00002 0.00000 -0.01760 -0.01772 2.66487 D7 -1.54845 -0.00008 0.00000 -0.02579 -0.02571 -1.57415 D8 2.64533 -0.00001 0.00000 -0.02227 -0.02221 2.62312 D9 0.49880 -0.00012 0.00000 -0.02439 -0.02441 0.47439 D10 0.33934 -0.00002 0.00000 0.03539 0.03513 0.37446 D11 -2.73299 -0.00005 0.00000 -0.04371 -0.04371 -2.77671 D12 2.51861 -0.00026 0.00000 0.02776 0.02756 2.54617 D13 -0.55372 -0.00029 0.00000 -0.05134 -0.05128 -0.60500 D14 -1.57027 -0.00043 0.00000 0.03043 0.03002 -1.54024 D15 1.64059 -0.00046 0.00000 -0.04866 -0.04882 1.59177 D16 0.66664 0.00005 0.00000 -0.01963 -0.01943 0.64721 D17 2.66187 0.00002 0.00000 -0.02266 -0.02239 2.63948 D18 -1.40874 -0.00014 0.00000 -0.02542 -0.02507 -1.43381 D19 2.69397 0.00010 0.00000 -0.01609 -0.01612 2.67785 D20 -1.59398 0.00006 0.00000 -0.01912 -0.01908 -1.61307 D21 0.61859 -0.00010 0.00000 -0.02188 -0.02177 0.59683 D22 -1.47754 0.00001 0.00000 -0.01982 -0.01981 -1.49735 D23 0.51769 -0.00003 0.00000 -0.02285 -0.02278 0.49491 D24 2.73026 -0.00018 0.00000 -0.02561 -0.02546 2.70480 D25 0.84376 0.00017 0.00000 0.00060 0.00062 0.84438 D26 -1.26037 0.00008 0.00000 0.00182 0.00191 -1.25846 D27 2.83507 0.00065 0.00000 0.00308 0.00329 2.83836 D28 -1.24355 -0.00009 0.00000 -0.00396 -0.00394 -1.24750 D29 2.93550 -0.00018 0.00000 -0.00274 -0.00265 2.93285 D30 0.74775 0.00039 0.00000 -0.00148 -0.00126 0.74649 D31 3.04529 -0.00005 0.00000 -0.00094 -0.00097 3.04432 D32 0.94116 -0.00013 0.00000 0.00028 0.00032 0.94148 D33 -1.24659 0.00043 0.00000 0.00154 0.00171 -1.24488 D34 1.61501 -0.00058 0.00000 0.02504 0.02510 1.64011 D35 -0.43584 -0.00024 0.00000 0.02611 0.02618 -0.40966 D36 -2.55405 -0.00079 0.00000 0.02762 0.02769 -2.52637 D37 -2.55287 -0.00040 0.00000 0.03039 0.03030 -2.52257 D38 1.67946 -0.00006 0.00000 0.03146 0.03138 1.71085 D39 -0.43875 -0.00061 0.00000 0.03297 0.03289 -0.40586 D40 -0.57923 0.00001 0.00000 0.02605 0.02611 -0.55312 D41 -2.63009 0.00034 0.00000 0.02713 0.02720 -2.60289 D42 1.53488 -0.00021 0.00000 0.02864 0.02870 1.56359 D43 -2.58353 -0.00002 0.00000 0.01894 0.01898 -2.56455 D44 -0.56459 -0.00016 0.00000 0.02111 0.02119 -0.54340 D45 1.60003 0.00000 0.00000 0.02635 0.02640 1.62642 D46 -0.48259 0.00009 0.00000 0.01989 0.01990 -0.46269 D47 1.53635 -0.00005 0.00000 0.02206 0.02211 1.55846 D48 -2.58222 0.00010 0.00000 0.02730 0.02732 -2.55490 D49 1.55905 -0.00024 0.00000 0.01896 0.01895 1.57800 D50 -2.70519 -0.00038 0.00000 0.02113 0.02116 -2.68403 D51 -0.54058 -0.00022 0.00000 0.02637 0.02637 -0.51420 D52 -0.45231 -0.00050 0.00000 -0.01487 -0.01480 -0.46711 D53 1.56215 -0.00037 0.00000 -0.01886 -0.01876 1.54339 D54 -2.58434 -0.00080 0.00000 -0.01798 -0.01778 -2.60212 D55 -2.55955 -0.00018 0.00000 -0.00775 -0.00775 -2.56730 D56 -0.54509 -0.00005 0.00000 -0.01174 -0.01171 -0.55680 D57 1.59160 -0.00049 0.00000 -0.01086 -0.01072 1.58088 D58 1.69412 -0.00004 0.00000 -0.01002 -0.01006 1.68406 D59 -2.57460 0.00009 0.00000 -0.01401 -0.01402 -2.58862 D60 -0.43791 -0.00034 0.00000 -0.01313 -0.01303 -0.45094 D61 -1.01293 -0.00002 0.00000 -0.01006 -0.01010 -1.02303 D62 1.02845 -0.00006 0.00000 -0.00716 -0.00720 1.02124 D63 3.13526 0.00000 0.00000 -0.00925 -0.00942 3.12584 D64 3.12477 -0.00007 0.00000 -0.01267 -0.01261 3.11217 D65 -1.11703 -0.00011 0.00000 -0.00977 -0.00971 -1.12675 D66 0.98978 -0.00005 0.00000 -0.01186 -0.01193 0.97785 D67 1.11740 -0.00020 0.00000 -0.00880 -0.00876 1.10863 D68 -3.12441 -0.00024 0.00000 -0.00590 -0.00587 -3.13028 D69 -1.01760 -0.00018 0.00000 -0.00800 -0.00808 -1.02568 D70 0.68272 -0.00035 0.00000 -0.00594 -0.00577 0.67695 D71 2.74261 -0.00030 0.00000 -0.00531 -0.00505 2.73756 D72 -1.34468 -0.00072 0.00000 -0.00588 -0.00561 -1.35029 D73 -1.45955 -0.00007 0.00000 -0.00476 -0.00478 -1.46433 D74 0.60033 -0.00002 0.00000 -0.00413 -0.00405 0.59628 D75 2.79623 -0.00044 0.00000 -0.00470 -0.00461 2.79162 D76 2.77692 -0.00001 0.00000 -0.00764 -0.00766 2.76926 D77 -1.44638 0.00004 0.00000 -0.00701 -0.00694 -1.45332 D78 0.74952 -0.00039 0.00000 -0.00758 -0.00749 0.74202 D79 2.59403 0.00032 0.00000 0.00204 0.00218 2.59620 D80 -1.57676 0.00009 0.00000 0.00593 0.00610 -1.57066 D81 0.48199 0.00003 0.00000 0.00089 0.00124 0.48322 D82 0.55688 0.00014 0.00000 0.00236 0.00241 0.55928 D83 2.66928 -0.00009 0.00000 0.00625 0.00633 2.67560 D84 -1.55516 -0.00015 0.00000 0.00121 0.00147 -1.55369 D85 -1.48408 0.00008 0.00000 0.00151 0.00148 -1.48260 D86 0.62832 -0.00015 0.00000 0.00539 0.00540 0.63372 D87 2.68706 -0.00021 0.00000 0.00035 0.00054 2.68760 D88 1.08814 0.00076 0.00000 0.07344 0.07345 1.16159 D89 -2.04009 0.00065 0.00000 0.00700 0.00723 -2.03286 D90 -1.00340 0.00012 0.00000 0.06954 0.06955 -0.93385 D91 2.15156 0.00001 0.00000 0.00310 0.00333 2.15488 D92 3.13741 0.00043 0.00000 0.06511 0.06506 -3.08071 D93 0.00919 0.00031 0.00000 -0.00133 -0.00116 0.00803 D94 3.01486 0.00116 0.00000 -0.06126 -0.06116 2.95370 D95 -0.07818 -0.00089 0.00000 -0.05564 -0.05548 -0.13367 D96 -0.13945 0.00126 0.00000 0.00194 0.00180 -0.13765 D97 3.05070 -0.00078 0.00000 0.00756 0.00747 3.05817 D98 2.41687 0.00539 0.00000 0.07625 0.07668 2.49355 D99 -0.65182 0.00234 0.00000 0.07596 0.07645 -0.57536 D100 -0.71258 0.00530 0.00000 0.01601 0.01600 -0.69658 D101 2.50192 0.00225 0.00000 0.01572 0.01577 2.51770 D102 0.13473 -0.00282 0.00000 -0.01245 -0.01241 0.12233 D103 -2.99039 -0.00304 0.00000 -0.00699 -0.00686 -2.99726 D104 -3.05537 -0.00078 0.00000 -0.01802 -0.01802 -3.07338 D105 0.10269 -0.00101 0.00000 -0.01255 -0.01247 0.09022 D106 1.24995 -0.00545 0.00000 -0.01656 -0.01606 1.23389 D107 -2.90495 -0.00120 0.00000 -0.01782 -0.01764 -2.92259 D108 -1.96413 -0.00244 0.00000 -0.01653 -0.01610 -1.98023 D109 0.16416 0.00181 0.00000 -0.01779 -0.01768 0.14648 D110 -2.35189 -0.00360 0.00000 -0.05613 -0.05594 -2.40783 D111 0.71988 -0.00334 0.00000 0.02336 0.02358 0.74346 D112 0.77398 -0.00340 0.00000 -0.06141 -0.06133 0.71265 D113 -2.43744 -0.00313 0.00000 0.01807 0.01820 -2.41924 D114 1.83675 0.00333 0.00000 0.06937 0.06947 1.90621 D115 -1.23593 0.00326 0.00000 -0.00879 -0.00906 -1.24499 D116 -0.31054 0.00100 0.00000 0.08117 0.08137 -0.22916 D117 2.89997 0.00093 0.00000 0.00301 0.00285 2.90282 Item Value Threshold Converged? Maximum Force 0.012127 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.141064 0.001800 NO RMS Displacement 0.035154 0.001200 NO Predicted change in Energy=-8.880266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:43:51 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 -0.290506 2.029863 2.149046 2 1 0 -0.463170 0.924995 2.261752 3 1 0 -0.946590 2.581631 2.877499 4 6 0 -0.444527 2.345709 0.663242 5 1 0 -0.674361 3.439511 0.564633 6 1 0 -1.279134 1.760311 0.193196 7 6 0 0.927882 2.045459 0.009367 8 1 0 1.338923 1.138132 0.527337 9 1 0 0.754394 1.748144 -1.058086 10 6 0 2.051787 3.100713 0.077643 11 1 0 2.210032 3.516120 1.106829 12 1 0 1.834904 3.972231 -0.594150 13 6 0 3.426336 2.526335 -0.218369 14 1 0 3.647305 2.666536 -1.308816 15 1 0 3.456066 1.422446 -0.018039 16 6 0 4.499674 3.210242 0.628267 17 1 0 5.455762 3.258415 0.043964 18 1 0 4.205294 4.274064 0.827160 19 6 0 4.763393 2.446353 1.924570 20 1 0 3.837863 1.875293 2.211371 21 1 0 5.556262 1.679874 1.718607 22 6 0 5.190119 3.275035 3.131021 23 1 0 6.131018 3.842138 2.904151 24 1 0 4.388774 4.032423 3.340690 25 6 0 5.400372 2.396937 4.366432 26 1 0 5.883915 1.444732 4.022367 27 1 0 6.086100 2.872652 5.117253 28 6 0 4.068266 2.001924 4.998911 29 1 0 4.126662 0.991270 5.488214 30 1 0 3.769037 2.768141 5.765339 31 6 0 3.147150 2.031165 3.837019 32 6 0 3.225192 1.144703 2.757255 33 6 0 2.044381 2.969566 3.789231 34 6 0 2.130690 1.208341 1.916469 35 1 0 4.030429 0.446154 2.623019 36 6 0 1.639908 3.606829 2.539813 37 1 0 1.554029 3.254421 4.705284 38 6 0 1.173120 2.290119 2.208050 39 1 0 1.947622 0.522504 1.110654 40 1 0 0.963025 4.442154 2.537815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123943 0.000000 3 H 1.124962 1.832289 0.000000 4 C 1.526792 2.138694 2.282688 0.000000 5 H 2.155184 3.040988 2.481817 1.122030 0.000000 6 H 2.208029 2.375389 2.826772 1.122587 1.823028 7 C 2.462304 2.874666 3.468041 1.549583 2.195196 8 H 2.465798 2.510212 3.581972 2.158102 3.057949 9 H 3.384801 3.630615 4.367709 2.181161 2.745047 10 C 3.305112 3.978579 4.135083 2.672927 2.789951 11 H 3.089962 3.897921 3.738022 2.934845 2.935910 12 H 3.976844 4.766862 4.660775 3.069595 2.814778 13 C 4.434642 4.882986 5.358166 3.974096 4.273488 14 H 5.279064 5.716461 6.215812 4.553573 4.773269 15 H 4.370584 4.561284 5.395482 4.065855 4.633409 16 C 5.162547 5.702671 5.925875 5.019339 5.179503 17 H 6.241819 6.737744 7.033994 6.002495 6.154860 18 H 5.195771 5.921898 5.797424 5.036492 4.957462 19 C 5.075997 5.453915 5.790534 5.359432 5.692535 20 H 4.131731 4.405053 4.881970 4.577866 5.051602 21 H 5.873028 6.090847 6.666579 6.129160 6.576370 22 C 5.705434 6.183688 6.180961 6.221159 6.403555 23 H 6.714946 7.239179 7.189028 7.106248 7.207540 24 H 5.227420 5.861875 5.548464 5.777069 5.804599 25 C 6.118630 6.401361 6.521883 6.919472 7.241755 26 H 6.478826 6.607222 7.018480 7.221125 7.677633 27 H 7.083901 7.405417 7.386469 7.922435 8.170160 28 C 5.207821 5.402382 5.475877 6.267497 6.649961 29 H 5.633834 5.610794 5.923087 6.783113 7.299681 30 H 5.486576 5.795161 5.532770 6.630533 6.873271 31 C 3.829717 4.091392 4.240566 4.803326 5.224547 32 C 3.676079 3.727977 4.413954 4.392510 5.027947 33 C 3.004155 3.577887 3.150818 4.044214 4.243870 34 C 2.567329 2.632036 3.504163 3.081546 3.830651 35 H 4.626365 4.533457 5.421784 5.241589 5.944088 36 C 2.523097 3.419428 2.802683 3.075193 3.047158 37 H 3.381746 3.932705 3.169628 4.599792 4.705844 38 C 1.487755 2.131641 2.241944 2.237477 2.726739 39 H 2.891298 2.701656 3.967141 3.040827 3.960033 40 H 2.746203 3.805345 2.687668 3.144886 2.753138 6 7 8 9 10 6 H 0.000000 7 C 2.232940 0.000000 8 H 2.711638 1.122715 0.000000 9 H 2.387695 1.121584 1.796484 0.000000 10 C 3.592362 1.543174 2.135913 2.191473 0.000000 11 H 4.011467 2.238566 2.597974 3.151425 1.121084 12 H 3.899966 2.213453 3.088017 2.515811 1.121556 13 C 4.785146 2.554482 2.615430 2.906885 1.518854 14 H 5.229444 3.085223 3.322063 3.045528 2.157882 15 H 4.751935 2.603960 2.204668 2.913212 2.190373 16 C 5.973794 3.807552 3.780763 4.359890 2.511441 17 H 6.901117 4.687660 4.655922 5.059476 3.407793 18 H 6.066285 4.046837 4.259113 4.673664 2.564394 19 C 6.323009 4.305794 3.923097 5.045375 3.345465 20 H 5.501809 3.653185 3.102269 4.495919 3.040480 21 H 7.003998 4.947429 4.415717 5.547308 4.122244 22 C 7.264739 5.424320 5.116369 6.289330 4.382081 23 H 8.160492 6.219361 5.993752 6.999444 5.017866 24 H 6.869818 5.198414 5.058998 6.146208 4.120324 25 C 7.901708 6.253856 5.728752 7.171572 5.486532 26 H 8.128432 6.405256 5.741618 7.225998 5.743546 27 H 8.929183 7.306296 6.827267 8.235680 6.459518 28 C 7.193606 5.895715 5.309465 6.908934 5.430692 29 H 7.606002 6.431273 5.692394 7.402641 6.166777 30 H 7.586075 6.459539 5.999920 7.529116 5.950583 31 C 5.739581 4.424508 3.875717 5.455954 4.059146 32 C 5.219418 3.693222 2.920717 4.585391 3.518974 33 C 5.043760 4.048199 3.806806 5.162598 3.713912 34 C 3.860212 2.405110 1.600472 3.321680 2.639807 35 H 5.985190 4.360590 3.480649 5.096873 4.176200 36 C 4.175769 3.057453 3.199237 4.145326 2.547171 37 H 5.533364 4.889303 4.688303 6.010384 4.656871 38 C 3.217745 2.225805 2.044349 3.337172 2.442899 39 H 3.575730 2.138245 1.043921 2.762140 2.779411 40 H 4.209133 3.484025 3.885856 4.497968 3.006212 11 12 13 14 15 11 H 0.000000 12 H 1.800580 0.000000 13 C 2.053100 2.182770 0.000000 14 H 2.936475 2.345290 1.121409 0.000000 15 H 2.683542 3.075951 1.122313 1.802897 0.000000 16 C 2.359034 3.029180 1.528586 2.185049 2.168650 17 H 3.425034 3.745309 2.173322 2.334706 2.715403 18 H 2.152618 2.780283 2.180473 2.730914 3.067153 19 C 2.886651 4.153108 2.527114 3.427669 2.555625 20 H 2.561671 4.034841 2.548891 3.613044 2.306752 21 H 3.865660 4.944922 3.000826 3.712534 2.737341 22 C 3.610594 5.061665 3.858743 4.739483 4.044206 23 H 4.325596 5.541807 4.335524 5.029906 4.642141 24 H 3.162850 4.691358 3.982648 4.902380 4.354651 25 C 4.696366 6.308842 4.993392 5.945954 4.894236 26 H 5.127223 6.640404 5.019303 5.909039 4.713791 27 H 5.614397 7.204295 5.971863 6.876378 5.949068 28 C 4.571009 6.336588 5.282717 6.356598 5.087276 29 H 5.407852 7.150764 5.950796 7.016830 5.563671 30 H 4.969072 6.755279 5.998389 7.075932 5.946117 31 C 3.246108 5.012483 4.095035 5.208979 3.915027 32 C 3.062364 4.599971 3.286899 4.362005 2.798697 33 C 2.742525 4.501472 4.262290 5.352689 4.345313 34 C 2.446969 3.745636 2.823711 3.850833 2.354737 35 H 3.877804 5.253924 3.572893 4.531689 2.873713 36 C 1.544899 3.161213 3.459243 4.441367 3.822638 37 H 3.667111 5.355197 5.317706 6.395061 5.411437 38 C 1.947037 3.334634 3.319682 4.316437 3.304568 39 H 3.005097 3.849634 2.822806 3.652346 2.087881 40 H 2.111939 3.284844 4.163510 5.015450 4.676139 16 17 18 19 20 16 C 0.000000 17 H 1.121532 0.000000 18 H 1.121577 1.791259 0.000000 19 C 1.527572 2.162290 2.203704 0.000000 20 H 2.174006 3.037808 2.793770 1.124709 0.000000 21 H 2.155748 2.303545 3.057714 1.121852 1.798305 22 C 2.597055 3.098510 2.697354 1.524577 2.152587 23 H 2.870579 2.996226 2.865112 2.185908 3.099514 24 H 2.836463 3.550486 2.531776 2.159017 2.496413 25 C 3.930217 4.407827 4.180702 2.524059 2.712534 26 H 4.068546 4.393228 4.586092 2.580613 2.766120 27 H 4.773020 5.126832 4.889406 3.482027 3.807027 28 C 4.555072 5.296737 4.752358 3.183127 2.799912 29 H 5.355564 6.045354 5.701609 3.901570 3.406259 30 H 5.207571 5.984943 5.181094 3.980427 3.665052 31 C 3.676362 4.606853 3.899938 2.538126 1.773165 32 C 3.228522 4.099411 3.805098 2.180303 1.098689 33 C 4.009749 5.074247 3.891674 3.338225 2.627481 34 C 3.358446 4.331880 3.858657 2.909272 1.856403 35 H 3.440845 4.073317 4.231853 2.241843 1.499658 36 C 3.462594 4.572899 3.155882 3.388420 2.817286 37 H 5.029994 6.078769 4.807153 4.322657 3.652053 38 C 3.795827 4.895088 3.877754 3.604834 2.696840 39 H 3.737594 4.574941 4.387671 3.506026 2.571891 40 H 4.203792 5.273065 3.669728 4.336138 3.867820 21 22 23 24 25 21 H 0.000000 22 C 2.161831 0.000000 23 H 2.532043 1.121770 0.000000 24 H 3.086854 1.122386 1.806153 0.000000 25 C 2.747627 1.530197 2.181907 2.179516 0.000000 26 H 2.338794 2.150781 2.656882 3.065334 1.122002 27 H 3.640638 2.215810 2.416556 2.717013 1.122613 28 C 3.616386 2.523565 3.468336 2.641089 1.526622 29 H 4.089971 3.450055 4.338464 3.732180 2.203776 30 H 4.555715 3.035794 3.862489 2.803819 2.180823 31 C 3.227212 2.493866 3.612940 2.406867 2.343305 32 C 2.607505 2.922149 3.967563 3.167530 2.981434 33 C 4.275991 3.228347 4.271458 2.612860 3.453078 34 C 3.463530 3.886704 4.890299 3.886230 4.255103 35 H 2.160600 3.099276 4.003026 3.674886 2.953267 36 C 4.441325 3.614362 4.512004 2.894616 4.352180 37 H 5.236153 3.962307 4.953616 3.240861 3.955307 38 C 4.452402 4.237713 5.241571 3.828697 4.747597 39 H 3.838150 4.708726 5.633596 4.822014 5.102458 40 H 5.422095 4.425199 5.215589 3.542350 5.216972 26 27 28 29 30 26 H 0.000000 27 H 1.810693 0.000000 28 C 2.135576 2.200870 0.000000 29 H 2.332868 2.741643 1.124388 0.000000 30 H 3.043366 2.408261 1.124295 1.833566 0.000000 31 C 2.805021 3.314292 1.483005 2.183408 2.155991 32 C 2.959617 4.091478 2.543742 2.879987 3.461198 33 C 4.137813 4.255412 2.548680 3.337078 2.630592 34 C 4.310149 5.353524 3.726315 4.097363 4.464410 35 H 2.527992 4.041644 2.840197 2.918177 3.915881 36 C 4.988409 5.191420 3.810486 4.660274 3.954820 37 H 4.742284 4.566742 2.824244 3.514722 2.503286 38 C 5.118399 5.739354 4.031604 4.601075 4.429626 39 H 4.982266 6.221176 4.669514 4.912330 5.479647 40 H 5.950091 5.946658 4.653411 5.533719 4.592704 31 32 33 34 35 31 C 0.000000 32 C 1.399212 0.000000 33 C 1.448786 2.406121 0.000000 34 C 2.323519 1.381632 2.572275 0.000000 35 H 2.183171 1.074428 3.416438 2.165444 0.000000 36 C 2.537171 2.936405 1.459708 2.526295 3.963758 37 H 2.188212 3.322426 1.077376 3.506632 4.284244 38 C 2.572428 2.413422 1.928957 1.473840 3.425875 39 H 3.338860 2.174997 3.629359 1.073883 2.575104 40 H 3.503027 4.004839 2.214472 3.493860 5.038277 36 37 38 39 40 36 C 0.000000 37 H 2.195638 0.000000 38 C 1.435856 2.703913 0.000000 39 H 3.413245 4.532069 2.220044 0.000000 40 H 1.075147 2.541243 2.187267 4.286009 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): 0.9681419 0.4975132 0.3865625 Leave Link 202 at Mon Nov 16 12:43:52 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 Mon Nov 16 12:43:52 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= 588.641395604 ECS= 6.825215368 EG= 0.788967553 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 596.255578525 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 683.6954300333 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 Mon Nov 16 12:43:52 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 Mon Nov 16 12:43:52 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:43:52 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 Mon Nov 16 12:43:53 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= 0.460401381605720 DIIS: error= 4.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.460401381605720 IErMin= 1 ErrMin= 4.82D-03 ErrMax= 4.82D-03 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-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=9.77D-04 MaxDP=9.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.453187910181214 Delta-E= -0.007213471425 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.453187910181214 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.95D-04 MaxDP=8.14D-03 DE=-7.21D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.451425827915045 Delta-E= -0.001762082266 Rises=F Damp=F DIIS: error= 5.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.451425827915045 IErMin= 3 ErrMin= 5.29D-04 ErrMax= 5.29D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03 Coeff-Com: 0.228D+00-0.820D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D+00-0.815D+00 0.159D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=3.44D-03 DE=-1.76D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.451253957935933 Delta-E= -0.000171869979 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.451253957935933 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.140D+00 0.523D+00-0.119D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D+00 0.523D+00-0.119D+01 0.181D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.68D-03 DE=-1.72D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.451221506440675 Delta-E= -0.000032451495 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.451221506440675 IErMin= 5 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.605D-01 0.186D+00-0.663D+00 0.152D+01 Coeff: 0.146D-01-0.605D-01 0.186D+00-0.663D+00 0.152D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=8.99D-04 DE=-3.25D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.451210884021407 Delta-E= -0.000010622419 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.451210884021407 IErMin= 6 ErrMin= 4.45D-05 ErrMax= 4.45D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.513D-01 0.108D+00-0.817D-01-0.696D+00 0.171D+01 Coeff: 0.141D-01-0.513D-01 0.108D+00-0.817D-01-0.696D+00 0.171D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.55D-05 MaxDP=8.81D-04 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.451205238980265 Delta-E= -0.000005645041 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.451205238980265 IErMin= 7 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 9.44D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.106D-01-0.273D-01 0.878D-01-0.139D+00-0.468D+00 Coeff-Com: 0.154D+01 Coeff: -0.286D-02 0.106D-01-0.273D-01 0.878D-01-0.139D+00-0.468D+00 Coeff: 0.154D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=6.75D-04 DE=-5.65D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.451202838111612 Delta-E= -0.000002400869 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.451202838111612 IErMin= 8 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 9.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.991D-02-0.257D-01 0.547D-01-0.211D-01-0.989D-01 Coeff-Com: -0.412D+00 0.150D+01 Coeff: -0.257D-02 0.991D-02-0.257D-01 0.547D-01-0.211D-01-0.989D-01 Coeff: -0.412D+00 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=4.80D-04 DE=-2.40D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.451201783532724 Delta-E= -0.000001054579 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.451201783532724 IErMin= 9 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 4.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.561D-02-0.147D-01 0.236D-01-0.974D-02 0.705D-01 Coeff-Com: -0.265D+00-0.284D+00 0.147D+01 Coeff: -0.144D-02 0.561D-02-0.147D-01 0.236D-01-0.974D-02 0.705D-01 Coeff: -0.265D+00-0.284D+00 0.147D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.38D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.451201306941357 Delta-E= -0.000000476591 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.451201306941357 IErMin=10 ErrMin= 7.87D-06 ErrMax= 7.87D-06 EMaxC= 1.00D-01 BMatC= 8.92D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-03 0.332D-02-0.662D-02 0.930D-02-0.147D-01 0.549D-01 Coeff-Com: -0.303D-01-0.198D+00-0.293D+00 0.148D+01 Coeff: -0.948D-03 0.332D-02-0.662D-02 0.930D-02-0.147D-01 0.549D-01 Coeff: -0.303D-01-0.198D+00-0.293D+00 0.148D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.25D-04 DE=-4.77D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.451201120144560 Delta-E= -0.000000186797 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.451201120144560 IErMin=11 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 8.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-03 0.299D-02-0.585D-02 0.713D-02-0.842D-02 0.224D-01 Coeff-Com: -0.750D-02-0.876D-02-0.181D+00-0.102D+00 0.128D+01 Coeff: -0.849D-03 0.299D-02-0.585D-02 0.713D-02-0.842D-02 0.224D-01 Coeff: -0.750D-02-0.876D-02-0.181D+00-0.102D+00 0.128D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=1.18D-04 DE=-1.87D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.451201072488630 Delta-E= -0.000000047656 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.451201072488630 IErMin=12 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-06 0.226D-04-0.340D-04-0.434D-03 0.192D-03 0.277D-02 Coeff-Com: -0.188D-02 0.975D-02 0.378D-02-0.150D+00-0.142D+00 0.128D+01 Coeff: -0.242D-06 0.226D-04-0.340D-04-0.434D-03 0.192D-03 0.277D-02 Coeff: -0.188D-02 0.975D-02 0.378D-02-0.150D+00-0.142D+00 0.128D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=5.92D-05 DE=-4.77D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.451201063810913 Delta-E= -0.000000008678 Rises=F Damp=F DIIS: error= 7.59D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.451201063810913 IErMin=13 ErrMin= 7.59D-07 ErrMax= 7.59D-07 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 6.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.125D-03-0.266D-03 0.601D-03-0.226D-02 0.308D-02 Coeff-Com: 0.456D-03 0.447D-03-0.321D-02 0.162D-01-0.933D-01-0.119D+00 Coeff-Com: 0.120D+01 Coeff: -0.367D-04 0.125D-03-0.266D-03 0.601D-03-0.226D-02 0.308D-02 Coeff: 0.456D-03 0.447D-03-0.321D-02 0.162D-01-0.933D-01-0.119D+00 Coeff: 0.120D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.73D-05 DE=-8.68D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.451201063024655 Delta-E= -0.000000000786 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.451201063024655 IErMin=14 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.704D-04-0.145D-03 0.190D-03 0.103D-03-0.119D-02 Coeff-Com: 0.658D-03 0.278D-02 0.962D-03-0.318D-02 0.122D-01-0.235D-01 Coeff-Com: -0.224D+00 0.123D+01 Coeff: -0.199D-04 0.704D-04-0.145D-03 0.190D-03 0.103D-03-0.119D-02 Coeff: 0.658D-03 0.278D-02 0.962D-03-0.318D-02 0.122D-01-0.235D-01 Coeff: -0.224D+00 0.123D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.72D-06 DE=-7.86D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.451201062962355 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 9.83D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.451201062962355 IErMin=15 ErrMin= 9.83D-08 ErrMax= 9.83D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-05-0.327D-05-0.247D-06 0.268D-04-0.149D-03 0.378D-03 Coeff-Com: -0.244D-03-0.368D-03 0.140D-03 0.124D-02-0.268D-02 0.768D-02 Coeff-Com: 0.468D-01-0.483D+00 0.143D+01 Coeff: 0.133D-05-0.327D-05-0.247D-06 0.268D-04-0.149D-03 0.378D-03 Coeff: -0.244D-03-0.368D-03 0.140D-03 0.124D-02-0.268D-02 0.768D-02 Coeff: 0.468D-01-0.483D+00 0.143D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=1.29D-06 DE=-6.23D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.451201062951441 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.451201062951441 IErMin=16 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-05 0.169D-04-0.333D-04 0.482D-04 0.572D-05-0.146D-03 Coeff-Com: -0.173D-04 0.396D-03-0.200D-03-0.339D-03 0.809D-03-0.365D-02 Coeff-Com: -0.229D-01 0.224D+00-0.926D+00 0.173D+01 Coeff: -0.485D-05 0.169D-04-0.333D-04 0.482D-04 0.572D-05-0.146D-03 Coeff: -0.173D-04 0.396D-03-0.200D-03-0.339D-03 0.809D-03-0.365D-02 Coeff: -0.229D-01 0.224D+00-0.926D+00 0.173D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.87D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.451201062950190 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.451201062950190 IErMin=17 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.22D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.665D-06 0.736D-06-0.173D-04 0.550D-04-0.665D-06-0.144D-03 Coeff-Com: 0.852D-04 0.143D-03-0.298D-03 0.121D-02 0.752D-02-0.686D-01 Coeff-Com: 0.310D+00-0.781D+00 0.153D+01 Coeff: -0.665D-06 0.736D-06-0.173D-04 0.550D-04-0.665D-06-0.144D-03 Coeff: 0.852D-04 0.143D-03-0.298D-03 0.121D-02 0.752D-02-0.686D-01 Coeff: 0.310D+00-0.781D+00 0.153D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=1.29D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=9.74D-09 MaxDP=1.29D-07 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.451201062950 A.U. after 18 cycles Convg = 0.9743D-08 -V/T = 1.0031 KE=-1.445888832260D+02 PE=-1.162780273746D+03 EE= 6.241249280013D+02 Leave Link 502 at Mon Nov 16 12:43:53 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 Mon Nov 16 12:43:53 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 Mon Nov 16 12:43:53 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 204.3578742647 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 Mon Nov 16 12:43:53 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 1.678D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:43:54 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:43:54 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= -230.909574461613 Leave Link 401 at Mon Nov 16 12:43:55 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 Mon Nov 16 12:43:56 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 -0.000713 CU -0.000766 UV -0.000918 TOTAL -230.560959 ITN= 1 MaxIt= 64 E= -230.5585618495 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5613727731 DE=-2.81D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5617982210 DE=-4.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5618545536 DE=-5.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5618477089 DE= 6.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5618350933 DE= 1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5618242870 DE= 1.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5618167177 DE= 7.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5618117265 DE= 4.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5618085497 DE= 3.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5618065573 DE= 1.99D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5618053195 DE= 1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5618045532 DE= 7.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5618040797 DE= 4.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5618037870 DE= 2.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5618036059 DE= 1.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5618034937 DE= 1.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5618034240 DE= 6.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5618033806 DE= 4.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5618033536 DE= 2.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5618033366 DE= 1.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5618033260 DE= 1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5618033193 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 -230.5747186931 ( 9) 0.6568105 ( 1) 0.5761825 ( 22) 0.1956778 ( 14)-0.1578687 ( 20) 0.1471086 ( 5)-0.1373230 ( 64)-0.1118489 ( 4)-0.0973688 ( 13) 0.0948567 ( 11)-0.0882455 ( 2) 0.0868684 ( 6)-0.0780196 ( 38)-0.0764479 ( 23)-0.0750591 ( 47) 0.0708702 ( 21) 0.0600286 ( 78) 0.0599806 ( 152)-0.0581724 ( 7)-0.0573716 ( 131)-0.0538394 ( 68) 0.0495660 ( 52)-0.0494829 ( 53)-0.0494513 ( 101)-0.0447661 ( 69)-0.0440475 ( 17) 0.0421283 ( 28) 0.0419466 ( 30)-0.0408451 ( 96) 0.0375268 ( 73)-0.0355903 ( 45)-0.0354775 ( 19) 0.0341768 ( 41)-0.0325773 ( 37)-0.0314012 ( 26) 0.0312183 ( 106)-0.0306212 ( 109) 0.0304258 ( 67) 0.0274075 ( 81) 0.0259782 ( 48)-0.0253980 ( 58)-0.0252601 ( 49) 0.0241384 ( 125) 0.0239735 ( 128) 0.0236266 ( 108)-0.0232455 ( 80)-0.0232348 ( 77)-0.0224085 ( 43)-0.0215666 ( 57)-0.0209597 ( 24) 0.0205987 ( ( 2) EIGENVALUE -230.5618033150 ( 1) 0.6351378 ( 9)-0.5814093 ( 14)-0.1922653 ( 5)-0.1830216 ( 22)-0.1484495 ( 13) 0.1405877 ( 20)-0.1394188 ( 4)-0.1205086 ( 11)-0.1100684 ( 64) 0.0976463 ( 47) 0.0810981 ( 23) 0.0693465 ( 52)-0.0677425 ( 38) 0.0663384 ( 17) 0.0626097 ( 6) 0.0613330 ( 30)-0.0559759 ( 78)-0.0550566 ( 2)-0.0543635 ( 152) 0.0518554 ( 69)-0.0507339 ( 7) 0.0502708 ( 101)-0.0491685 ( 28) 0.0478574 ( 131) 0.0475912 ( 21)-0.0465979 ( 68)-0.0450077 ( 53) 0.0448023 ( 41)-0.0437723 ( 37)-0.0406629 ( 73)-0.0375449 ( 96)-0.0327307 ( 67) 0.0326530 ( 58)-0.0305021 ( 59) 0.0297896 ( 32)-0.0291139 ( 106) 0.0285136 ( 125) 0.0284879 ( 57)-0.0280289 ( 45) 0.0276154 ( 88)-0.0269023 ( 109)-0.0259089 ( 49) 0.0252793 ( 80)-0.0249981 ( 19)-0.0249545 ( 26)-0.0249086 ( 65)-0.0244509 ( 24) 0.0229731 ( 81)-0.0220351 ( 43) 0.0218080 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192976D+01 2 -0.391707D-02 0.145193D+01 3 0.978683D-03 0.231603D+00 0.177394D+01 4 -0.458227D-01 0.431645D-01 -0.305495D+00 0.153718D+00 5 0.139155D-01 0.101151D+01 -0.772389D-01 0.148647D+00 0.609927D+00 6 0.833420D-03 0.959124D-01 0.128384D-01 0.233408D-02 0.920812D-02 6 6 0.807336D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192905D+01 2 0.391701D-02 0.136046D+01 3 -0.978737D-03 -0.231603D+00 0.180095D+01 4 0.458227D-01 -0.431646D-01 0.305494D+00 0.137621D+00 5 -0.139155D-01 -0.101151D+01 0.772389D-01 -0.148647D+00 0.690050D+00 6 -0.833368D-03 -0.959124D-01 -0.128384D-01 -0.233403D-02 -0.920811D-02 6 6 0.818672D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192940D+01 2 -0.284794D-07 0.140620D+01 3 -0.270680D-07 0.742565D-08 0.178744D+01 4 0.179125D-07 -0.372192D-07 -0.968272D-07 0.145669D+00 5 -0.269503D-07 -0.190903D-06 -0.352441D-07 0.717484D-08 0.649989D+00 6 0.258399D-07 -0.210081D-08 -0.420398D-08 0.253589D-07 0.275199D-08 6 6 0.813004D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:49:25 2009, MaxMem= 104857600 cpu: 327.8 (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 Mon Nov 16 12:49:25 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 Mon Nov 16 12:49:25 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= -0.0129154 Derivative Coupling 0.0017541270 -0.0029202423 0.0135343048 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0050510391 0.0038710587 -0.0034758479 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0199250823 -0.0167938830 -0.0085154029 0.0042037477 -0.0047911511 0.0122491444 -0.0559959716 -0.0092849143 -0.0245105380 0.0026845685 -0.0036596941 -0.0085736574 0.0000041523 0.0001986865 0.0001895745 0.0304250025 0.0436428250 -0.0231982477 -0.0087344302 -0.0112381901 -0.0022545108 -0.0042589666 -0.0001992811 0.0470542849 0.0033867869 0.0012650458 -0.0024695649 0.0015548622 -0.0000902600 -0.0000295390 Unscaled Gradient Difference -0.0034800709 -0.0085359067 0.0051815594 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072432625 -0.0118741356 0.0063443808 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0464563928 0.0798724178 0.0543191697 -0.0449450935 -0.0385282831 -0.0808677791 0.0819366465 -0.0804127408 0.0410137328 0.0979639596 -0.0425898122 0.0304723700 -0.0007360002 -0.0004551835 -0.0017982603 -0.0366209721 -0.0219693081 -0.1023594085 -0.0032556420 0.0007949866 -0.0086915762 -0.0421302068 0.1136038039 0.0727123699 0.0080991148 0.0129560992 -0.0124680086 -0.0031320800 -0.0028619374 -0.0038585498 Gradient of iOther State 0.0028090722 0.0028427628 0.0129201504 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071940665 0.0087869173 -0.0056332786 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0279726019 -0.0400849627 -0.0268156348 0.0125790164 0.0136122006 0.0370416499 -0.0715465749 0.0147730914 -0.0347642481 -0.0279151320 0.0098577910 -0.0142705248 0.0001782354 0.0001602539 0.0005497919 0.0328577406 0.0358055719 0.0193512991 -0.0055458142 -0.0095621098 0.0017901559 0.0194429514 -0.0340144162 0.0075675908 -0.0006516216 -0.0035702190 0.0025128633 0.0026254583 0.0013931187 -0.0002498150 Gradient of iVec State. -0.0006709988 -0.0056931438 0.0181017098 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000491960 -0.0030872183 0.0007111022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0184837909 0.0397874551 0.0275035349 -0.0323660771 -0.0249160824 -0.0438261292 0.0103900716 -0.0656396494 0.0062494846 0.0700488276 -0.0327320212 0.0162018452 -0.0005577648 -0.0002949297 -0.0012484684 -0.0037632315 0.0138362638 -0.0830081094 -0.0088014561 -0.0087671233 -0.0069014203 -0.0226872554 0.0795893877 0.0802799607 0.0074474932 0.0093858802 -0.0099551453 -0.0005066217 -0.0014688187 -0.0041083649 The angle between DerCp and UGrDif has cos=-0.148 and it is: 1.720 rad or : 98.54 degrees. The length**2 of DerCp is:0.0109 and GrDif is:0.0819 But the length of DerCp is:0.1046 and GrDif is:0.2861 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1046) and UGrDif(L=0.2861) is 98.54 degs Angle of Force (L=0.1954) and UGrDif(L=0.2861) is 23.21 degs Angle of Force (L=0.1954) and DerCp (L=0.1046) is 75.87 degs Projected Gradient of iVec State. 0.0003753277 0.0021256962 0.0048023389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011104393 0.0020202609 -0.0009942755 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019772695 -0.0012915441 -0.0025462545 -0.0054353025 0.0042744602 0.0012219321 -0.0035583140 -0.0052355570 -0.0032910890 0.0027342035 -0.0016543906 0.0021052088 -0.0000697187 -0.0001357128 -0.0001865129 -0.0014545631 -0.0032428272 0.0021568094 -0.0002775581 -0.0011250972 0.0005371617 0.0085195155 0.0039368696 -0.0024523856 -0.0004191883 -0.0001784861 0.0001594930 0.0004524282 0.0005063280 -0.0015124264 Projected Ivec Gradient: RMS= 0.00152 MAX= 0.00852 Leave Link 1003 at Mon Nov 16 12:50:48 2009, MaxMem= 104857600 cpu: 82.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.083008109 RMS 0.017840260 Leave Link 716 at Mon Nov 16 12:50:48 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 Mon Nov 16 12:50:49 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= 86.615393115 ECS= 2.234048074 EG= 0.229217805 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.078658994 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 120.3630808284 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 Mon Nov 16 12:50:53 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 Mon Nov 16 12:50:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:50:53 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 Mon Nov 16 12:50:53 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= 0.218319382462155 DIIS: error= 5.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218319382462155 IErMin= 1 ErrMin= 5.07D-03 ErrMax= 5.07D-03 EMaxC= 1.00D-01 BMatC= 9.95D-04 BMatP= 9.95D-04 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-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=2.13D-03 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214451672314283 Delta-E= -0.003867710148 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214451672314283 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 9.95D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.586D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.574D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=8.63D-03 DE=-3.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213384813664206 Delta-E= -0.001066858650 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213384813664206 IErMin= 3 ErrMin= 5.16D-04 ErrMax= 5.16D-04 EMaxC= 1.00D-01 BMatC= 8.88D-06 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: 0.268D+00-0.874D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.267D+00-0.870D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=3.12D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213308980880711 Delta-E= -0.000075832783 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213308980880711 IErMin= 4 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 8.88D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.172D+00 0.571D+00-0.115D+01 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.570D+00-0.115D+01 0.175D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=1.19D-03 DE=-7.58D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213298411648651 Delta-E= -0.000010569232 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213298411648651 IErMin= 5 ErrMin= 5.50D-05 ErrMax= 5.50D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00-0.422D+00 0.875D+00-0.164D+01 0.206D+01 Coeff: 0.126D+00-0.422D+00 0.875D+00-0.164D+01 0.206D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=9.98D-04 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213291484244635 Delta-E= -0.000006927404 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213291484244635 IErMin= 6 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-01 0.283D+00-0.593D+00 0.130D+01-0.317D+01 0.326D+01 Coeff: -0.847D-01 0.283D+00-0.593D+00 0.130D+01-0.317D+01 0.326D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.50D-04 MaxDP=1.73D-03 DE=-6.93D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213284111715680 Delta-E= -0.000007372529 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213284111715680 IErMin= 7 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-02-0.255D-01 0.479D-01-0.940D-01 0.457D+00-0.992D+00 Coeff-Com: 0.160D+01 Coeff: 0.801D-02-0.255D-01 0.479D-01-0.940D-01 0.457D+00-0.992D+00 Coeff: 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=7.44D-04 DE=-7.37D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213282821013962 Delta-E= -0.000001290702 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213282821013962 IErMin= 8 ErrMin= 8.84D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-02 0.323D-01-0.655D-01 0.117D+00-0.229D+00 0.250D+00 Coeff-Com: -0.631D+00 0.154D+01 Coeff: -0.975D-02 0.323D-01-0.655D-01 0.117D+00-0.229D+00 0.250D+00 Coeff: -0.631D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.04D-05 MaxDP=3.50D-04 DE=-1.29D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213282629029308 Delta-E= -0.000000191985 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213282629029308 IErMin= 9 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.923D-03 0.184D-02-0.581D-02 0.329D-01-0.433D-01 Coeff-Com: 0.139D+00-0.516D+00 0.139D+01 Coeff: 0.288D-03-0.923D-03 0.184D-02-0.581D-02 0.329D-01-0.433D-01 Coeff: 0.139D+00-0.516D+00 0.139D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.36D-05 DE=-1.92D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213282620947027 Delta-E= -0.000000008082 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213282620947027 IErMin=10 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 9.13D-11 BMatP= 7.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.868D-03-0.171D-02 0.341D-02-0.595D-02 0.555D-02 Coeff-Com: -0.302D-01 0.122D+00-0.562D+00 0.147D+01 Coeff: -0.264D-03 0.868D-03-0.171D-02 0.341D-02-0.595D-02 0.555D-02 Coeff: -0.302D-01 0.122D+00-0.562D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=1.35D-05 DE=-8.08D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213282619972659 Delta-E= -0.000000000974 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213282619972659 IErMin=11 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 9.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.109D-02 0.220D-02-0.419D-02 0.629D-02-0.441D-02 Coeff-Com: 0.187D-01-0.753D-01 0.320D+00-0.103D+01 0.177D+01 Coeff: 0.332D-03-0.109D-02 0.220D-02-0.419D-02 0.629D-02-0.441D-02 Coeff: 0.187D-01-0.753D-01 0.320D+00-0.103D+01 0.177D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=5.10D-06 DE=-9.74D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213282619839561 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213282619839561 IErMin=12 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.594D-03-0.121D-02 0.233D-02-0.330D-02 0.204D-02 Coeff-Com: -0.626D-02 0.269D-01-0.126D+00 0.446D+00-0.977D+00 0.164D+01 Coeff: -0.179D-03 0.594D-03-0.121D-02 0.233D-02-0.330D-02 0.204D-02 Coeff: -0.626D-02 0.269D-01-0.126D+00 0.446D+00-0.977D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=1.25D-06 DE=-1.33D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213282619829926 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213282619829926 IErMin=13 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 5.67D-14 BMatP= 8.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-04-0.216D-03 0.444D-03-0.843D-03 0.115D-02-0.649D-03 Coeff-Com: 0.105D-02-0.553D-02 0.291D-01-0.109D+00 0.275D+00-0.681D+00 Coeff-Com: 0.149D+01 Coeff: 0.647D-04-0.216D-03 0.444D-03-0.843D-03 0.115D-02-0.649D-03 Coeff: 0.105D-02-0.553D-02 0.291D-01-0.109D+00 0.275D+00-0.681D+00 Coeff: 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=4.40D-07 DE=-9.63D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213282619829471 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.78D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.213282619829471 IErMin=14 ErrMin= 7.78D-09 ErrMax= 7.78D-09 EMaxC= 1.00D-01 BMatC= 4.86D-15 BMatP= 5.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.617D-04-0.127D-03 0.244D-03-0.325D-03 0.182D-03 Coeff-Com: 0.140D-04 0.482D-03-0.440D-02 0.199D-01-0.606D-01 0.191D+00 Coeff-Com: -0.680D+00 0.153D+01 Coeff: -0.184D-04 0.617D-04-0.127D-03 0.244D-03-0.325D-03 0.182D-03 Coeff: 0.140D-04 0.482D-03-0.440D-02 0.199D-01-0.606D-01 0.191D+00 Coeff: -0.680D+00 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.09D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.213282619829414 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.29D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.213282619829414 IErMin=15 ErrMin= 2.29D-09 ErrMax= 2.29D-09 EMaxC= 1.00D-01 BMatC= 3.94D-16 BMatP= 4.86D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-05-0.135D-04 0.286D-04-0.574D-04 0.809D-04-0.542D-04 Coeff-Com: -0.916D-04 0.213D-03-0.177D-03-0.917D-03 0.810D-02-0.411D-01 Coeff-Com: 0.228D+00-0.780D+00 0.159D+01 Coeff: 0.401D-05-0.135D-04 0.286D-04-0.574D-04 0.809D-04-0.542D-04 Coeff: -0.916D-04 0.213D-03-0.177D-03-0.917D-03 0.810D-02-0.411D-01 Coeff: 0.228D+00-0.780D+00 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=4.48D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.60D-09 MaxDP=4.48D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213282619829 A.U. after 16 cycles Convg = 0.4601D-08 -V/T = 1.0043 KE=-4.947652331787D+01 PE=-1.703252704502D+02 EE= 9.965199555947D+01 Leave Link 502 at Mon Nov 16 12:50:53 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 Mon Nov 16 12:50:53 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: 0.213282619829 ONIOM: gridpoint 2 method: high system: model energy: -230.561803315044 ONIOM: gridpoint 3 method: low system: real energy: 0.451201062950 ONIOM: extrapolated energy = -230.323884871923 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=0.1059) and UGrDif(L=0.2852) is 98.06 degs Angle of Force (L=0.1963) and UGrDif(L=0.2852) is 23.48 degs Angle of Force (L=0.1963) and DerCp (L=0.1059) is 75.08 degs Conical Intersection: SCoef= 0.09057641 EDif= -0.01291538 (' Scaled Projected Gradient of iVec State. ') 0.0000457462 0.0009985034 0.0037815863 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003308492 0.0006955766 -0.0003072878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0060084979 0.0060750439 0.0021581763 -0.0094172718 0.0008833900 -0.0059551534 0.0038298998 -0.0123149979 0.0003977267 0.0113818454 -0.0054073021 0.0048202162 -0.0001347530 -0.0001764568 -0.0003458891 -0.0047710697 -0.0053001653 -0.0068244349 -0.0005418840 -0.0010248841 -0.0002246973 0.0048262564 0.0143547972 0.0052884233 0.0002873082 0.0009627694 -0.0009354281 0.0001715712 0.0002537257 -0.0018532381 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:50:54 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 -0.000045746 -0.000998503 -0.003781586 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 -0.000330849 -0.000695577 0.000307288 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.006008498 -0.006075044 -0.002158176 32 6 0.009417272 -0.000883390 0.005955153 33 6 -0.003829900 0.012314998 -0.000397727 34 6 -0.011381845 0.005407302 -0.004820216 35 1 0.000134753 0.000176457 0.000345889 36 6 0.004771070 0.005300165 0.006824435 37 1 0.000541884 0.001024884 0.000224697 38 6 -0.004826256 -0.014354797 -0.005288423 39 1 -0.000287308 -0.000962769 0.000935428 40 1 -0.000171571 -0.000253726 0.001853238 ------------------------------------------------------------------- Cartesian Forces: Max 0.014354797 RMS 0.002782104 Leave Link 716 at Mon Nov 16 12:50:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013304326 RMS 0.001540554 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 19 20 21 Eigenvalues --- 0.00435 0.00536 0.00558 0.00659 0.00712 Eigenvalues --- 0.00817 0.01113 0.01188 0.01388 0.01548 Eigenvalues --- 0.02031 0.02053 0.02169 0.02219 0.02378 Eigenvalues --- 0.02796 0.03165 0.03391 0.03470 0.03670 Eigenvalues --- 0.03885 0.03912 0.04019 0.04348 0.04715 Eigenvalues --- 0.04830 0.04884 0.04940 0.04993 0.05032 Eigenvalues --- 0.05139 0.05512 0.05596 0.05891 0.06483 Eigenvalues --- 0.07026 0.07061 0.07338 0.07637 0.07920 Eigenvalues --- 0.08108 0.08142 0.08186 0.08206 0.08263 Eigenvalues --- 0.08332 0.08543 0.09071 0.09480 0.09571 Eigenvalues --- 0.10391 0.11686 0.11787 0.12087 0.12125 Eigenvalues --- 0.12536 0.12718 0.13085 0.13631 0.15197 Eigenvalues --- 0.15748 0.15985 0.16020 0.16627 0.18082 Eigenvalues --- 0.20950 0.21255 0.21852 0.21931 0.22068 Eigenvalues --- 0.23480 0.24077 0.25810 0.27747 0.29501 Eigenvalues --- 0.29894 0.30233 0.30368 0.30468 0.30611 Eigenvalues --- 0.30630 0.30731 0.30832 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34121 0.34777 0.35246 Eigenvalues --- 0.36482 0.36489 0.36534 0.36613 0.40489 Eigenvalues --- 0.42776 0.45752 0.70062 1.404911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03984278 RMS(Int)= 0.00065744 Iteration 2 RMS(Cart)= 0.00116128 RMS(Int)= 0.00018671 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00018671 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 2.12587 0.00000 0.00000 -0.00001 -0.00001 2.12586 R3 2.88522 -0.00034 0.00000 0.00218 0.00196 2.88718 R4 2.81145 0.00036 0.00000 -0.00061 -0.00038 2.81107 R5 2.12033 0.00000 0.00000 0.00004 0.00004 2.12037 R6 2.12138 0.00000 0.00000 -0.00002 -0.00002 2.12136 R7 2.92829 -0.00022 0.00000 -0.00064 -0.00092 2.92737 R8 2.12162 0.00000 0.00000 -0.00004 -0.00004 2.12159 R9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11948 R10 2.91618 0.00006 0.00000 -0.00034 -0.00059 2.91559 R11 2.11854 0.00058 0.00000 -0.00324 -0.00276 2.11578 R12 2.11943 0.00000 0.00000 0.00002 0.00002 2.11946 R13 2.87022 0.00021 0.00000 0.00024 0.00031 2.87053 R14 2.91944 0.00070 0.00000 -0.00615 -0.00557 2.91387 R15 2.11916 0.00000 0.00000 0.00000 0.00000 2.11916 R16 2.12086 -0.00001 0.00000 -0.00003 -0.00003 2.12083 R17 2.88861 0.00001 0.00000 0.00115 0.00089 2.88950 R18 2.11939 0.00000 0.00000 0.00000 0.00000 2.11938 R19 2.11947 0.00001 0.00000 0.00001 0.00001 2.11949 R20 2.88669 -0.00020 0.00000 0.00052 0.00030 2.88699 R21 2.12539 0.00000 0.00000 0.00001 0.00001 2.12540 R22 2.11999 0.00000 0.00000 0.00001 0.00001 2.12000 R23 2.88103 -0.00016 0.00000 0.00077 0.00044 2.88147 R24 2.11984 0.00000 0.00000 -0.00002 -0.00002 2.11982 R25 2.12100 0.00000 0.00000 -0.00002 -0.00002 2.12099 R26 2.89165 -0.00022 0.00000 0.00064 0.00045 2.89210 R27 2.12028 0.00000 0.00000 0.00003 0.00003 2.12031 R28 2.12143 0.00000 0.00000 -0.00001 -0.00001 2.12142 R29 2.88490 -0.00031 0.00000 0.00031 0.00023 2.88512 R30 2.12478 0.00001 0.00000 0.00004 0.00004 2.12483 R31 2.12461 0.00000 0.00000 -0.00003 -0.00003 2.12458 R32 2.80247 0.00016 0.00000 -0.00157 -0.00129 2.80119 R33 2.64413 0.00000 0.00000 -0.00448 -0.00435 2.63978 R34 2.73781 0.00862 0.00000 0.00715 0.00708 2.74489 R35 2.61091 0.01152 0.00000 0.01116 0.01130 2.62221 R36 2.03037 -0.00006 0.00000 -0.00024 -0.00024 2.03014 R37 2.75845 -0.00284 0.00000 0.00042 0.00050 2.75895 R38 2.03595 0.00022 0.00000 0.00001 0.00001 2.03595 R39 2.78515 -0.00468 0.00000 -0.01251 -0.01253 2.77263 R40 2.02934 -0.00003 0.00000 0.00019 0.00019 2.02953 R41 2.71337 0.01330 0.00000 0.00232 0.00241 2.71578 R42 2.03173 -0.00009 0.00000 -0.00031 -0.00031 2.03143 A1 1.90459 0.00005 0.00000 -0.00329 -0.00334 1.90125 A2 1.86027 0.00011 0.00000 0.00276 0.00296 1.86323 A3 1.89560 -0.00006 0.00000 -0.00368 -0.00367 1.89193 A4 2.05992 -0.00029 0.00000 -0.01063 -0.01086 2.04907 A5 2.05134 -0.00011 0.00000 -0.00441 -0.00445 2.04689 A6 1.67262 0.00034 0.00000 0.02181 0.02183 1.69446 A7 1.88373 -0.00011 0.00000 0.00177 0.00155 1.88528 A8 1.95476 -0.00010 0.00000 -0.00537 -0.00512 1.94964 A9 1.85585 0.00038 0.00000 0.00960 0.00954 1.86539 A10 1.89575 0.00006 0.00000 -0.00233 -0.00234 1.89341 A11 1.91051 -0.00009 0.00000 -0.00212 -0.00204 1.90847 A12 1.96139 -0.00013 0.00000 -0.00128 -0.00136 1.96003 A13 1.86102 0.00002 0.00000 0.00151 0.00170 1.86271 A14 1.89228 -0.00031 0.00000 0.00187 0.00175 1.89403 A15 2.08733 0.00051 0.00000 -0.00531 -0.00546 2.08187 A16 1.85614 0.00007 0.00000 -0.00017 -0.00019 1.85595 A17 1.83960 -0.00015 0.00000 0.00543 0.00528 1.84488 A18 1.91350 -0.00016 0.00000 -0.00261 -0.00237 1.91113 A19 1.97883 0.00015 0.00000 -0.00337 -0.00363 1.97520 A20 1.94339 0.00012 0.00000 -0.00245 -0.00218 1.94121 A21 1.97348 -0.00091 0.00000 0.00371 0.00324 1.97672 A22 1.86424 -0.00009 0.00000 -0.00287 -0.00290 1.86133 A23 1.76328 0.00070 0.00000 0.00695 0.00744 1.77072 A24 1.93064 0.00013 0.00000 -0.00159 -0.00160 1.92904 A25 1.89711 -0.00043 0.00000 -0.00133 -0.00143 1.89568 A26 1.94029 -0.00055 0.00000 0.00016 0.00008 1.94037 A27 1.93727 0.00166 0.00000 0.00258 0.00288 1.94015 A28 1.86640 0.00026 0.00000 -0.00046 -0.00041 1.86599 A29 1.92227 -0.00077 0.00000 -0.00013 -0.00016 1.92211 A30 1.89927 -0.00025 0.00000 -0.00093 -0.00108 1.89819 A31 1.90631 -0.00050 0.00000 -0.00282 -0.00264 1.90367 A32 1.91590 0.00000 0.00000 0.00252 0.00268 1.91858 A33 1.94712 0.00082 0.00000 -0.00095 -0.00152 1.94560 A34 1.84980 0.00013 0.00000 0.00146 0.00137 1.85117 A35 1.89275 -0.00017 0.00000 -0.00283 -0.00268 1.89007 A36 1.94888 -0.00033 0.00000 0.00252 0.00271 1.95159 A37 1.90523 0.00012 0.00000 -0.00032 -0.00037 1.90485 A38 1.88376 0.00033 0.00000 -0.00115 -0.00108 1.88268 A39 2.03537 -0.00075 0.00000 0.00353 0.00350 2.03887 A40 1.85616 -0.00011 0.00000 -0.00111 -0.00111 1.85504 A41 1.88023 0.00048 0.00000 0.00035 0.00034 1.88058 A42 1.89529 -0.00003 0.00000 -0.00171 -0.00168 1.89362 A43 1.92785 -0.00031 0.00000 -0.00033 -0.00024 1.92761 A44 1.89102 0.00004 0.00000 0.00184 0.00183 1.89284 A45 1.94489 0.00048 0.00000 -0.00323 -0.00336 1.94153 A46 1.87076 0.00007 0.00000 0.00074 0.00071 1.87148 A47 1.91573 -0.00005 0.00000 0.00046 0.00057 1.91630 A48 1.91189 -0.00025 0.00000 0.00070 0.00068 1.91256 A49 1.87407 0.00024 0.00000 0.00191 0.00216 1.87623 A50 1.96138 0.00011 0.00000 -0.00262 -0.00258 1.95880 A51 1.94236 -0.00055 0.00000 0.00189 0.00139 1.94375 A52 1.87704 -0.00009 0.00000 -0.00006 -0.00014 1.87690 A53 1.85825 0.00032 0.00000 0.00195 0.00202 1.86027 A54 1.94503 0.00002 0.00000 -0.00269 -0.00247 1.94256 A55 1.94717 0.00026 0.00000 0.00357 0.00369 1.95086 A56 1.91593 -0.00048 0.00000 -0.00107 -0.00127 1.91466 A57 1.78470 0.00042 0.00000 -0.00431 -0.00417 1.78054 A58 1.90683 0.00006 0.00000 -0.00101 -0.00099 1.90583 A59 1.97243 -0.00025 0.00000 0.00013 -0.00005 1.97238 A60 1.93408 -0.00001 0.00000 0.00262 0.00272 1.93679 A61 2.16213 -0.00039 0.00000 -0.00841 -0.00870 2.15342 A62 2.10759 -0.00033 0.00000 0.00525 0.00493 2.11252 A63 2.01236 0.00073 0.00000 0.00114 0.00084 2.01320 A64 1.97822 0.00088 0.00000 -0.00257 -0.00247 1.97575 A65 2.15330 -0.00074 0.00000 0.00026 0.00021 2.15351 A66 2.15031 -0.00008 0.00000 0.00240 0.00234 2.15265 A67 2.11989 -0.00139 0.00000 -0.00641 -0.00662 2.11327 A68 2.08248 0.00091 0.00000 -0.00183 -0.00205 2.08043 A69 2.07857 0.00056 0.00000 0.00595 0.00578 2.08435 A70 2.01319 0.00112 0.00000 0.00241 0.00240 2.01559 A71 2.16792 -0.00093 0.00000 -0.00504 -0.00506 2.16286 A72 2.10187 -0.00019 0.00000 0.00243 0.00242 2.10428 A73 1.45807 0.00517 0.00000 -0.00062 -0.00058 1.45748 A74 2.11207 -0.00210 0.00000 -0.01564 -0.01574 2.09632 A75 2.10293 -0.00047 0.00000 0.00215 0.00183 2.10476 A76 2.09778 -0.00085 0.00000 -0.01042 -0.01077 2.08701 A77 2.08220 0.00371 0.00000 0.00580 0.00470 2.08690 A78 2.10316 -0.00286 0.00000 0.00406 0.00351 2.10668 D1 2.76446 -0.00007 0.00000 -0.01593 -0.01594 2.74852 D2 0.67854 -0.00001 0.00000 -0.01099 -0.01099 0.66755 D3 -1.47019 -0.00004 0.00000 -0.01257 -0.01257 -1.48276 D4 0.61633 -0.00002 0.00000 -0.00637 -0.00640 0.60994 D5 -1.46958 0.00004 0.00000 -0.00142 -0.00145 -1.47103 D6 2.66487 0.00001 0.00000 -0.00300 -0.00302 2.66185 D7 -1.57415 0.00001 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2.62164 D80 -1.57066 0.00020 0.00000 0.02563 0.02576 -1.54490 D81 0.48322 0.00020 0.00000 0.02593 0.02617 0.50939 D82 0.55928 0.00010 0.00000 0.02085 0.02093 0.58021 D83 2.67560 0.00002 0.00000 0.02120 0.02125 2.69685 D84 -1.55369 0.00002 0.00000 0.02150 0.02165 -1.53204 D85 -1.48260 0.00001 0.00000 0.02120 0.02121 -1.46139 D86 0.63372 -0.00007 0.00000 0.02155 0.02153 0.65524 D87 2.68760 -0.00007 0.00000 0.02185 0.02193 2.70954 D88 1.16159 0.00048 0.00000 0.05170 0.05192 1.21351 D89 -2.03286 0.00073 0.00000 0.00356 0.00382 -2.02904 D90 -0.93385 0.00004 0.00000 0.05003 0.05010 -0.88375 D91 2.15488 0.00029 0.00000 0.00189 0.00200 2.15689 D92 -3.08071 0.00015 0.00000 0.04929 0.04939 -3.03131 D93 0.00803 0.00040 0.00000 0.00115 0.00129 0.00932 D94 2.95370 0.00029 0.00000 -0.02795 -0.02803 2.92567 D95 -0.13367 -0.00096 0.00000 -0.02970 -0.02963 -0.16329 D96 -0.13765 0.00008 0.00000 0.01767 0.01743 -0.12022 D97 3.05817 -0.00117 0.00000 0.01593 0.01583 3.07400 D98 2.49355 0.00214 0.00000 0.02523 0.02551 2.51906 D99 -0.57536 0.00074 0.00000 0.06192 0.06220 -0.51316 D100 -0.69658 0.00234 0.00000 -0.01927 -0.01921 -0.71579 D101 2.51770 0.00094 0.00000 0.01742 0.01748 2.53517 D102 0.12233 -0.00238 0.00000 -0.00680 -0.00671 0.11562 D103 -2.99726 -0.00221 0.00000 0.00353 0.00372 -2.99354 D104 -3.07338 -0.00115 0.00000 -0.00513 -0.00519 -3.07857 D105 0.09022 -0.00098 0.00000 0.00520 0.00524 0.09545 D106 1.23389 -0.00272 0.00000 0.00598 0.00646 1.24035 D107 -2.92259 -0.00049 0.00000 0.00439 0.00460 -2.91799 D108 -1.98023 -0.00131 0.00000 -0.03094 -0.03064 -2.01086 D109 0.14648 0.00092 0.00000 -0.03254 -0.03249 0.11399 D110 -2.40783 -0.00254 0.00000 -0.07172 -0.07135 -2.47918 D111 0.74346 -0.00270 0.00000 -0.00357 -0.00343 0.74003 D112 0.71265 -0.00271 0.00000 -0.08173 -0.08150 0.63115 D113 -2.41924 -0.00288 0.00000 -0.01358 -0.01358 -2.43282 D114 1.90621 0.00136 0.00000 0.06871 0.06871 1.97492 D115 -1.24499 0.00150 0.00000 0.00107 0.00070 -1.24428 D116 -0.22916 0.00072 0.00000 0.08712 0.08729 -0.14188 D117 2.90282 0.00086 0.00000 0.01949 0.01928 2.92210 Item Value Threshold Converged? Maximum Force 0.013304 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.199760 0.001800 NO RMS Displacement 0.039865 0.001200 NO Predicted change in Energy=-5.674134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:50:55 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 -0.311035 2.020230 2.131625 2 1 0 -0.507058 0.918630 2.237815 3 1 0 -0.977727 2.579969 2.844186 4 6 0 -0.437623 2.348823 0.644930 5 1 0 -0.660675 3.444319 0.549369 6 1 0 -1.271048 1.772452 0.161834 7 6 0 0.937541 2.046810 -0.001143 8 1 0 1.353071 1.148386 0.528585 9 1 0 0.770422 1.736056 -1.065779 10 6 0 2.048744 3.115689 0.054998 11 1 0 2.187524 3.553681 1.076004 12 1 0 1.823902 3.971665 -0.633963 13 6 0 3.433316 2.556757 -0.224233 14 1 0 3.664157 2.699362 -1.312322 15 1 0 3.472971 1.453190 -0.023953 16 6 0 4.491995 3.250538 0.633602 17 1 0 5.447754 3.320223 0.050937 18 1 0 4.180063 4.306797 0.845652 19 6 0 4.769277 2.471616 1.918263 20 1 0 3.849151 1.891064 2.203404 21 1 0 5.564118 1.711917 1.695451 22 6 0 5.202671 3.282656 3.134578 23 1 0 6.144889 3.849326 2.912186 24 1 0 4.404898 4.039402 3.359583 25 6 0 5.414672 2.382763 4.354198 26 1 0 5.880579 1.428334 3.992369 27 1 0 6.116308 2.839410 5.102145 28 6 0 4.085729 2.000945 5.001548 29 1 0 4.138188 0.993982 5.499113 30 1 0 3.799234 2.775675 5.764254 31 6 0 3.159733 2.027895 3.844359 32 6 0 3.197906 1.092606 2.807467 33 6 0 2.061121 2.976323 3.786188 34 6 0 2.082980 1.144589 1.983027 35 1 0 3.985778 0.371742 2.690258 36 6 0 1.645908 3.572015 2.519590 37 1 0 1.613741 3.319385 4.704288 38 6 0 1.154270 2.249576 2.246107 39 1 0 1.870307 0.423176 1.216362 40 1 0 0.979645 4.415604 2.513128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123932 0.000000 3 H 1.124957 1.830099 0.000000 4 C 1.527829 2.141857 2.276372 0.000000 5 H 2.157270 3.041965 2.472612 1.122050 0.000000 6 H 2.205243 2.371158 2.816582 1.122578 1.821504 7 C 2.471508 2.893542 3.471082 1.549096 2.193260 8 H 2.469635 2.536598 3.583860 2.158974 3.053999 9 H 3.387285 3.635089 4.365323 2.182059 2.752255 10 C 3.328809 4.015455 4.150433 2.667981 2.773689 11 H 3.115864 3.943865 3.754118 2.920429 2.898541 12 H 4.001816 4.795988 4.677977 3.063279 2.802051 13 C 4.456243 4.926630 5.373364 3.972764 4.259928 14 H 5.303221 5.759645 6.232007 4.558323 4.767077 15 H 4.391669 4.608901 5.413369 4.067223 4.623886 16 C 5.179462 5.744721 5.937525 5.011422 5.157000 17 H 6.259624 6.783057 7.045355 5.994506 6.129987 18 H 5.201161 5.948688 5.794728 5.019659 4.925890 19 C 5.104787 5.509409 5.822125 5.361741 5.683696 20 H 4.162810 4.463560 4.917717 4.584192 5.048461 21 H 5.899383 6.146758 6.698421 6.126184 6.562222 22 C 5.744614 6.244502 6.226991 6.235648 6.410013 23 H 6.755281 7.300147 7.235161 7.121897 7.215444 24 H 5.274937 5.926625 5.600735 5.803224 5.823354 25 C 6.152641 6.456752 6.571286 6.928866 7.246618 26 H 6.492210 6.643806 7.048471 7.209183 7.662013 27 H 7.127817 7.467446 7.449229 7.941124 8.186646 28 C 5.250558 5.468392 5.534263 6.289821 6.665851 29 H 5.673513 5.676271 5.978008 6.807109 7.316639 30 H 5.537238 5.867584 5.602183 6.658877 6.894411 31 C 3.870368 4.154131 4.292285 4.824967 5.240108 32 C 3.691872 3.752537 4.432777 4.412677 5.051555 33 C 3.046115 3.636908 3.206098 4.062632 4.254902 34 C 2.553456 2.612330 3.488529 3.097437 3.856394 35 H 4.635966 4.548556 5.434734 5.259153 5.967718 36 C 2.527485 3.428572 2.823647 3.058047 3.036182 37 H 3.465712 4.042883 3.274511 4.650642 4.738346 38 C 1.487557 2.128731 2.238810 2.260031 2.756874 39 H 2.854215 2.634522 3.925922 3.059607 3.997256 40 H 2.747584 3.809844 2.703787 3.125763 2.736858 6 7 8 9 10 6 H 0.000000 7 C 2.231523 0.000000 8 H 2.722124 1.122695 0.000000 9 H 2.382427 1.121582 1.796339 0.000000 10 C 3.582836 1.542863 2.139750 2.189437 0.000000 11 H 3.996274 2.234584 2.604117 3.146296 1.119621 12 H 3.879245 2.211597 3.089353 2.508830 1.121568 13 C 4.784895 2.557090 2.622531 2.910799 1.519018 14 H 5.233406 3.095069 3.337003 3.059811 2.156954 15 H 4.758377 2.604095 2.211827 2.910186 2.190562 16 C 5.968246 3.806049 3.779275 4.362529 2.514447 17 H 6.895664 4.686824 4.659555 5.063010 3.405161 18 H 6.050216 4.042098 4.250644 4.678453 2.566397 19 C 6.329249 4.306598 3.918241 5.043451 3.359745 20 H 5.513484 3.655374 3.096289 4.493346 3.058892 21 H 7.005364 4.939210 4.405912 5.532132 4.125471 22 C 7.281961 5.436120 5.115245 6.299191 4.411230 23 H 8.177649 6.233219 5.994843 7.012489 5.047786 24 H 6.897899 5.223741 5.068152 6.172410 4.162330 25 C 7.915001 6.255124 5.714509 7.166829 5.509063 26 H 8.120171 6.384691 5.707407 7.196753 5.747435 27 H 8.950871 7.313781 6.816556 8.236454 6.488073 28 C 7.222887 5.911017 5.310525 6.919096 5.464460 29 H 7.638874 6.450226 5.699725 7.415547 6.205305 30 H 7.622423 6.477680 6.003667 7.543465 5.981257 31 C 5.766980 4.441439 3.877101 5.468403 4.095955 32 C 5.237663 3.729350 2.932547 4.616140 3.604099 33 C 5.068391 4.058362 3.801928 5.171629 3.733812 34 C 3.867875 2.462309 1.627323 3.371625 2.757481 35 H 5.999094 4.397868 3.493874 5.129101 4.269185 36 C 4.160056 3.030203 3.150211 4.122146 2.538646 37 H 5.599008 4.921156 4.713563 6.042499 4.674037 38 C 3.233266 2.266764 2.049883 3.373371 2.520157 39 H 3.577805 2.233509 1.125389 2.853344 2.937726 40 H 4.192905 3.454637 3.840907 4.475749 2.979119 11 12 13 14 15 11 H 0.000000 12 H 1.797476 0.000000 13 C 2.058270 2.181755 0.000000 14 H 2.935032 2.337833 1.121410 0.000000 15 H 2.697099 3.071524 1.122295 1.802608 0.000000 16 C 2.366052 3.040636 1.529057 2.185345 2.168237 17 H 3.425546 3.745099 2.171764 2.329198 2.718674 18 H 2.142535 2.802333 2.182871 2.739865 3.065823 19 C 2.923305 4.176032 2.526328 3.421965 2.547509 20 H 2.606977 4.059702 2.551370 3.612188 2.300948 21 H 3.895791 4.951953 2.989859 3.692099 2.719593 22 C 3.660914 5.108103 3.865121 4.741538 4.039199 23 H 4.372608 5.591160 4.342866 5.032188 4.636974 24 H 3.219845 4.755475 3.998243 4.916412 4.359506 25 C 4.746798 6.348228 4.991802 5.939192 4.878782 26 H 5.163423 6.657935 5.004215 5.887936 4.682738 27 H 5.670567 7.253253 5.970649 6.868628 5.931755 28 C 4.628614 6.384245 5.295599 6.366355 5.092266 29 H 5.470013 7.199801 5.974597 7.037662 5.581903 30 H 5.018226 6.802170 6.003649 7.078277 5.946323 31 C 3.307113 5.061428 4.111932 5.224622 3.923294 32 C 3.174229 4.692580 3.374962 4.446540 2.867511 33 C 2.773881 4.537038 4.259394 5.351751 4.339404 34 C 2.576304 3.861102 2.947817 3.971997 2.460747 35 H 3.995531 5.355707 3.684259 4.641326 2.966385 36 C 1.541954 3.183755 3.428431 4.417964 3.781162 37 H 3.680837 5.382059 5.308746 6.386567 5.412549 38 C 2.034071 3.421812 3.375055 4.377700 3.341224 39 H 3.149665 4.002203 3.011724 3.846189 2.273288 40 H 2.065722 3.288469 4.119340 4.978570 4.629185 16 17 18 19 20 16 C 0.000000 17 H 1.121530 0.000000 18 H 1.121584 1.792189 0.000000 19 C 1.527730 2.160410 2.205802 0.000000 20 H 2.173867 3.038279 2.790835 1.124713 0.000000 21 H 2.155069 2.303174 3.061237 1.121855 1.797560 22 C 2.600187 3.093593 2.708095 1.524808 2.153052 23 H 2.877942 2.992105 2.887972 2.185927 3.099609 24 H 2.839166 3.542866 2.538090 2.160585 2.502191 25 C 3.930293 4.404314 4.187609 2.521549 2.705280 26 H 4.065699 4.393343 4.591202 2.573974 2.746127 27 H 4.772347 5.117895 4.901021 3.476617 3.800271 28 C 4.561304 5.301336 4.753665 3.193027 2.810277 29 H 5.374981 6.067041 5.712373 3.924814 3.427827 30 H 5.198943 5.971276 5.165464 3.978076 3.669426 31 C 3.684934 4.614672 3.902142 2.548993 1.785148 32 C 3.325211 4.197922 3.891578 2.271906 1.194381 33 C 3.990381 5.053677 3.860936 3.328360 2.622983 34 C 3.472653 4.448377 3.961179 2.996896 1.930065 35 H 3.574011 4.218641 4.350285 2.370510 1.601260 36 C 3.429360 4.540008 3.124726 3.365696 2.789238 37 H 4.985937 6.029372 4.738150 4.293956 3.645762 38 C 3.839597 4.939540 3.917762 3.636628 2.718959 39 H 3.899594 4.748602 4.533753 3.618397 2.654198 40 H 4.150494 5.217877 3.610400 4.300496 3.834488 21 22 23 24 25 21 H 0.000000 22 C 2.160776 0.000000 23 H 2.527104 1.121761 0.000000 24 H 3.087120 1.122378 1.806615 0.000000 25 C 2.746144 1.530433 2.182527 2.180219 0.000000 26 H 2.335894 2.152643 2.664181 3.065245 1.122018 27 H 3.630664 2.214163 2.411777 2.721291 1.122606 28 C 3.633105 2.525059 3.467288 2.636897 1.526741 29 H 4.125113 3.458638 4.344195 3.731394 2.206571 30 H 4.560872 3.023551 3.845662 2.783214 2.179972 31 C 3.240172 2.500362 3.619076 2.414871 2.338936 32 C 2.686835 2.987039 4.036728 3.231913 2.995152 33 C 4.270935 3.223007 4.266518 2.608720 3.452717 34 C 3.538768 3.953464 4.967700 3.958049 4.272670 35 H 2.297143 3.186168 4.099342 3.751717 2.975675 36 C 4.414922 3.621119 4.524584 2.921654 4.357028 37 H 5.219438 3.917366 4.901405 3.180757 3.930255 38 C 4.476500 4.271556 5.282910 3.874260 4.755293 39 H 3.941398 4.791746 5.734664 4.908629 5.123331 40 H 5.384785 4.416302 5.211493 3.548292 5.214542 26 27 28 29 30 26 H 0.000000 27 H 1.810610 0.000000 28 C 2.137244 2.199180 0.000000 29 H 2.344113 2.734254 1.124410 0.000000 30 H 3.047442 2.410659 1.124280 1.832926 0.000000 31 C 2.790051 3.313898 1.482323 2.182788 2.157345 32 C 2.951853 4.102918 2.535212 2.852861 3.454983 33 C 4.126383 4.265563 2.554897 3.343351 2.640842 34 C 4.305778 5.372993 3.722341 4.075467 4.461351 35 H 2.530247 4.055335 2.829550 2.880985 3.906807 36 C 4.969596 5.214477 3.818521 4.662110 3.974773 37 H 4.721102 4.545522 2.817334 3.523078 2.489082 38 C 5.105082 5.755578 4.030847 4.589372 4.432829 39 H 4.979843 6.242276 4.661017 4.879657 5.471593 40 H 5.927148 5.964285 4.655166 5.531727 4.605353 31 32 33 34 35 31 C 0.000000 32 C 1.396913 0.000000 33 C 1.452531 2.408020 0.000000 34 C 2.324690 1.387612 2.570431 0.000000 35 H 2.181086 1.074301 3.418947 2.172121 0.000000 36 C 2.535939 2.939224 1.459973 2.524149 3.968105 37 H 2.190323 3.326568 1.077381 3.514994 4.286195 38 C 2.573992 2.414572 1.929349 1.467212 3.426509 39 H 3.338279 2.177676 3.627530 1.073984 2.578804 40 H 3.496586 4.006200 2.204950 3.492548 5.041927 36 37 38 39 40 36 C 0.000000 37 H 2.199492 0.000000 38 C 1.437131 2.719974 0.000000 39 H 3.415252 4.540868 2.215586 0.000000 40 H 1.074984 2.530802 2.189400 4.291196 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): 0.9575263 0.4931634 0.3837034 Leave Link 202 at Mon Nov 16 12:50:56 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Mon Nov 16 12:50:56 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= 586.417321532 ECS= 6.749343224 EG= 0.780038343 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 593.946703099 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 681.3865546072 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 Mon Nov 16 12:50:56 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 Mon Nov 16 12:50:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:50:57 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 Mon Nov 16 12:50:57 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= 0.393553896529852 DIIS: error= 4.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.393553896529852 IErMin= 1 ErrMin= 4.58D-03 ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-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=1.02D-03 MaxDP=1.31D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.385828672449179 Delta-E= -0.007725224081 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.385828672449179 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.517D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.151D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.35D-04 MaxDP=1.01D-02 DE=-7.73D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.383894718435727 Delta-E= -0.001933954013 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.383894718435727 IErMin= 3 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: 0.223D+00-0.807D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.222D+00-0.803D+00 0.158D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=3.55D-03 DE=-1.93D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.383708886395880 Delta-E= -0.000185832040 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.383708886395880 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.832D-01 0.321D+00-0.807D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.831D-01 0.321D+00-0.805D+00 0.157D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.26D-03 DE=-1.86D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.383684129405310 Delta-E= -0.000024756991 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.383684129405310 IErMin= 5 ErrMin= 7.25D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.386D-01-0.129D-01-0.544D+00 0.153D+01 Coeff: -0.124D-01 0.386D-01-0.129D-01-0.544D+00 0.153D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=1.43D-03 DE=-2.48D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.383677450207415 Delta-E= -0.000006679198 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.383677450207415 IErMin= 6 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 4.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.729D-01 0.143D+00-0.341D-02-0.801D+00 0.171D+01 Coeff: 0.200D-01-0.729D-01 0.143D+00-0.341D-02-0.801D+00 0.171D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=8.40D-04 DE=-6.68D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.383675824664920 Delta-E= -0.000001625542 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.383675824664920 IErMin= 7 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.179D-01-0.379D-01 0.412D-01 0.982D-01-0.598D+00 Coeff-Com: 0.148D+01 Coeff: -0.490D-02 0.179D-01-0.379D-01 0.412D-01 0.982D-01-0.598D+00 Coeff: 0.148D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.95D-04 DE=-1.63D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.383675530283199 Delta-E= -0.000000294382 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.383675530283199 IErMin= 8 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-03-0.226D-02 0.481D-02-0.899D-02 0.566D-02 0.489D-01 Coeff-Com: -0.469D+00 0.142D+01 Coeff: 0.639D-03-0.226D-02 0.481D-02-0.899D-02 0.566D-02 0.489D-01 Coeff: -0.469D+00 0.142D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=1.08D-04 DE=-2.94D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.383675425357524 Delta-E= -0.000000104926 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.383675425357524 IErMin= 9 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.375D-03-0.310D-03-0.157D-02 0.139D-02 0.347D-01 Coeff-Com: -0.785D-01-0.588D+00 0.163D+01 Coeff: -0.124D-03 0.375D-03-0.310D-03-0.157D-02 0.139D-02 0.347D-01 Coeff: -0.785D-01-0.588D+00 0.163D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.01D-04 DE=-1.05D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.383675353903527 Delta-E= -0.000000071454 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.383675353903527 IErMin=10 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.138D-03-0.237D-03-0.122D-02 0.239D-02 0.248D-02 Coeff-Com: 0.371D-01-0.240D+00-0.573D+00 0.177D+01 Coeff: -0.367D-04 0.138D-03-0.237D-03-0.122D-02 0.239D-02 0.248D-02 Coeff: 0.371D-01-0.240D+00-0.573D+00 0.177D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.45D-06 MaxDP=1.14D-04 DE=-7.15D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.383675304128019 Delta-E= -0.000000049776 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.383675304128019 IErMin=11 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 8.47D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.382D-03-0.699D-03-0.171D-02 0.856D-02-0.130D-01 Coeff-Com: 0.236D-01-0.549D-01-0.173D+00-0.786D-01 0.129D+01 Coeff: -0.103D-03 0.382D-03-0.699D-03-0.171D-02 0.856D-02-0.130D-01 Coeff: 0.236D-01-0.549D-01-0.173D+00-0.786D-01 0.129D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=6.81D-05 DE=-4.98D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.383675287487563 Delta-E= -0.000000016640 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.383675287487563 IErMin=12 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 8.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-04-0.362D-03 0.884D-03-0.923D-03-0.249D-03 0.587D-03 Coeff-Com: 0.108D-01-0.117D-02 0.289D-02-0.252D+00-0.132D+00 0.137D+01 Coeff: 0.988D-04-0.362D-03 0.884D-03-0.923D-03-0.249D-03 0.587D-03 Coeff: 0.108D-01-0.117D-02 0.289D-02-0.252D+00-0.132D+00 0.137D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=5.16D-05 DE=-1.66D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.383675282161789 Delta-E= -0.000000005326 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.383675282161789 IErMin=13 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-04 0.106D-03-0.236D-03-0.236D-03 0.246D-02-0.613D-02 Coeff-Com: 0.688D-02-0.129D-01 0.278D-01 0.377D-01-0.263D+00 0.850D-01 Coeff-Com: 0.112D+01 Coeff: -0.235D-04 0.106D-03-0.236D-03-0.236D-03 0.246D-02-0.613D-02 Coeff: 0.688D-02-0.129D-01 0.278D-01 0.377D-01-0.263D+00 0.850D-01 Coeff: 0.112D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.96D-07 MaxDP=1.40D-05 DE=-5.33D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.383675281582441 Delta-E= -0.000000000579 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.383675281582441 IErMin=14 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.855D-04 0.174D-03 0.554D-04-0.907D-03 0.215D-02 Coeff-Com: -0.632D-03 0.670D-03 0.886D-03-0.633D-02 0.482D-01-0.993D-01 Coeff-Com: -0.206D+00 0.126D+01 Coeff: 0.226D-04-0.855D-04 0.174D-03 0.554D-04-0.907D-03 0.215D-02 Coeff: -0.632D-03 0.670D-03 0.886D-03-0.633D-02 0.482D-01-0.993D-01 Coeff: -0.206D+00 0.126D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=3.05D-06 DE=-5.79D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.383675281536512 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.383675281536512 IErMin=15 ErrMin= 4.70D-08 ErrMax= 4.70D-08 EMaxC= 1.00D-01 BMatC= 6.26D-13 BMatP= 6.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-06 0.180D-07 0.127D-04-0.202D-03 0.626D-03-0.121D-02 Coeff-Com: 0.520D-03-0.196D-03 0.101D-02 0.356D-02-0.141D-01 0.218D-01 Coeff-Com: 0.364D-01-0.403D+00 0.135D+01 Coeff: -0.353D-06 0.180D-07 0.127D-04-0.202D-03 0.626D-03-0.121D-02 Coeff: 0.520D-03-0.196D-03 0.101D-02 0.356D-02-0.141D-01 0.218D-01 Coeff: 0.364D-01-0.403D+00 0.135D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.43D-07 DE=-4.59D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.383675281527871 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.383675281527871 IErMin=16 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 6.94D-14 BMatP= 6.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05-0.899D-05 0.171D-04 0.161D-04-0.100D-03 0.308D-03 Coeff-Com: -0.240D-04 0.124D-04-0.162D-03-0.644D-03 0.412D-02-0.794D-02 Coeff-Com: -0.904D-02 0.117D+00-0.607D+00 0.150D+01 Coeff: 0.256D-05-0.899D-05 0.171D-04 0.161D-04-0.100D-03 0.308D-03 Coeff: -0.240D-04 0.124D-04-0.162D-03-0.644D-03 0.412D-02-0.794D-02 Coeff: -0.904D-02 0.117D+00-0.607D+00 0.150D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.41D-07 DE=-8.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.383675281527417 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.48D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.383675281527417 IErMin=17 ErrMin= 9.48D-09 ErrMax= 9.48D-09 EMaxC= 1.00D-01 BMatC= 9.94D-15 BMatP= 6.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.39D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.40D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.193D-05-0.341D-04 0.925D-04-0.205D-03 0.940D-04-0.773D-04 Coeff-Com: -0.434D-06 0.189D-03-0.127D-02 0.216D-02 0.147D-02-0.289D-01 Coeff-Com: 0.198D+00-0.782D+00 0.161D+01 Coeff: 0.193D-05-0.341D-04 0.925D-04-0.205D-03 0.940D-04-0.773D-04 Coeff: -0.434D-06 0.189D-03-0.127D-02 0.216D-02 0.147D-02-0.289D-01 Coeff: 0.198D+00-0.782D+00 0.161D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.06D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=8.16D-09 MaxDP=1.06D-07 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.383675281527 A.U. after 18 cycles Convg = 0.8162D-08 -V/T = 1.0027 KE=-1.444756860458D+02 PE=-1.158475468836D+03 EE= 6.219482755565D+02 Leave Link 502 at Mon Nov 16 12:50:57 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 Mon Nov 16 12:50:57 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 Mon Nov 16 12:50:58 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 204.2878825984 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 Mon Nov 16 12:50:58 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 1.692D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:50:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:50:58 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= -230.912661755210 Leave Link 401 at Mon Nov 16 12:50:59 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 Mon Nov 16 12:51:00 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 -0.000940 CU -0.000794 UV -0.001072 TOTAL -230.564877 ITN= 1 MaxIt= 64 E= -230.5620711142 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5653408342 DE=-3.27D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5658071670 DE=-4.66D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5658817679 DE=-7.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5660546978 DE=-1.73D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5660626612 DE=-7.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5660533260 DE= 9.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5660461456 DE= 7.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5660414911 DE= 4.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5660385229 DE= 2.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5660366850 DE= 1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5660355450 DE= 1.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5660348494 DE= 6.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5660344234 DE= 4.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5660341643 DE= 2.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5660340062 DE= 1.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5660339099 DE= 9.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5660338510 DE= 5.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5660338150 DE= 3.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5660337928 DE= 2.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5660337792 DE= 1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5660337707 DE= 8.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5761264961 ( 1) 0.7065108 ( 9) 0.5079914 ( 14)-0.1969769 ( 5)-0.1761694 ( 22) 0.1469334 ( 13) 0.1264030 ( 4)-0.1202567 ( 20) 0.1133840 ( 11)-0.1127223 ( 47) 0.0880663 ( 64)-0.0870520 ( 2) 0.0701036 ( 52)-0.0660063 ( 38)-0.0619709 ( 6)-0.0589814 ( 17) 0.0571062 ( 23)-0.0560173 ( 69)-0.0543110 ( 101)-0.0541730 ( 30)-0.0534016 ( 28) 0.0519159 ( 21) 0.0478569 ( 78) 0.0463483 ( 7)-0.0453536 ( 152)-0.0441323 ( 73)-0.0431505 ( 41)-0.0421276 ( 131)-0.0416796 ( 37)-0.0388992 ( 68) 0.0385469 ( 53)-0.0379909 ( 67) 0.0338350 ( 58)-0.0312001 ( 96) 0.0300877 ( 125) 0.0297201 ( 45)-0.0286560 ( 80)-0.0274735 ( 19) 0.0274178 ( 49) 0.0270916 ( 59) 0.0270422 ( 57)-0.0270078 ( 32)-0.0261337 ( 88)-0.0259364 ( 24) 0.0252260 ( 26) 0.0246910 ( 29)-0.0245260 ( 109) 0.0241007 ( 106)-0.0233215 ( 65)-0.0227405 ( 3)-0.0217402 ( ( 2) EIGENVALUE -230.5660337655 ( 9) 0.7164473 ( 1)-0.4923445 ( 22) 0.1932719 ( 20) 0.1637218 ( 14) 0.1479107 ( 5) 0.1372746 ( 64)-0.1191324 ( 13)-0.1070754 ( 4) 0.0926620 ( 11) 0.0854251 ( 38)-0.0850661 ( 23)-0.0816719 ( 2) 0.0792489 ( 6)-0.0785034 ( 78) 0.0659196 ( 47)-0.0629491 ( 152)-0.0624509 ( 21) 0.0615864 ( 7)-0.0610174 ( 131)-0.0590410 ( 68) 0.0555270 ( 53)-0.0549361 ( 52) 0.0544557 ( 17)-0.0496470 ( 30) 0.0432832 ( 96) 0.0421984 ( 69) 0.0391360 ( 45)-0.0383678 ( 101) 0.0375761 ( 28)-0.0371544 ( 106)-0.0340161 ( 41) 0.0339448 ( 19) 0.0337255 ( 109) 0.0331419 ( 26) 0.0319077 ( 37) 0.0307554 ( 73) 0.0291281 ( 81) 0.0286079 ( 43)-0.0263315 ( 128) 0.0257112 ( 48)-0.0248841 ( 67)-0.0248630 ( 77)-0.0239252 ( 59)-0.0236306 ( 58) 0.0231099 ( 108)-0.0225978 ( 125)-0.0219615 ( 32) 0.0215116 ( 57) 0.0210832 ( 154) 0.0208588 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192573D+01 2 -0.738268D-02 0.126135D+01 3 0.142586D-03 0.221368D+00 0.179969D+01 4 -0.456572D-01 -0.115644D+00 -0.310398D+00 0.146037D+00 5 -0.197579D-01 0.972044D+00 0.127039D+00 0.141296D+00 0.781710D+00 6 0.928276D-03 0.925725D-01 -0.190297D-01 0.264467D-02 -0.820621D-02 6 6 0.854816D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193324D+01 2 0.738282D-02 0.155669D+01 3 -0.142691D-03 -0.221368D+00 0.178259D+01 4 0.456573D-01 0.115644D+00 0.310398D+00 0.140687D+00 5 0.197578D-01 -0.972044D+00 -0.127039D+00 -0.141296D+00 0.509238D+00 6 -0.928185D-03 -0.925725D-01 0.190297D-01 -0.264474D-02 0.820623D-02 6 6 0.775546D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192949D+01 2 0.662823D-07 0.140902D+01 3 -0.525435D-07 0.303946D-07 0.179114D+01 4 0.538466D-07 -0.569983D-07 0.670412D-08 0.143362D+00 5 -0.569708D-07 -0.786761D-07 -0.298999D-07 -0.456701D-07 0.645474D+00 6 0.456016D-07 0.326436D-07 0.514629D-08 -0.372592D-07 0.768973D-08 6 6 0.815181D-01 MCSCF converged. Leave Link 510 at Mon Nov 16 12:56:27 2009, MaxMem= 104857600 cpu: 325.5 (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 Mon Nov 16 12:56:27 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 Mon Nov 16 12:56:27 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= -0.0100927 Derivative Coupling -0.0002250361 0.0040142609 -0.0134151923 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0027671715 -0.0006119621 0.0016306190 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0070384032 -0.0037384212 -0.0046501587 0.0067666236 0.0132324587 0.0075912999 0.0318649961 0.0274613382 0.0100823887 -0.0256769762 0.0142869378 0.0006485771 0.0002155834 -0.0000437604 0.0002307090 -0.0188363895 -0.0317732940 0.0463611823 0.0086092763 0.0094034583 0.0032203410 0.0120926899 -0.0295125471 -0.0577119643 -0.0046670238 -0.0036699749 0.0052318867 -0.0003381692 0.0009515059 0.0007803117 Unscaled Gradient Difference -0.0045079155 -0.0056764451 -0.0069895790 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0109949664 -0.0135318725 0.0091140882 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0565747651 0.0902621213 0.0544986247 -0.0465990581 -0.0332328822 -0.0817680648 0.1246168428 -0.0617604981 0.0614700851 0.0863167068 -0.0370989548 0.0351670632 -0.0006745901 -0.0006273646 -0.0018120892 -0.0641073626 -0.0640675248 -0.0652535856 0.0053967711 0.0108135440 -0.0061739830 -0.0331351169 0.1073761418 0.0151154339 0.0041010443 0.0097366935 -0.0092877684 -0.0038375902 -0.0021929585 -0.0040802250 Gradient of iOther State 0.0032745183 0.0015353071 0.0166626914 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0087362492 0.0082877405 -0.0074287828 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0363166086 -0.0458468991 -0.0285799519 0.0173635167 0.0108593822 0.0417323303 -0.0980494229 0.0059819270 -0.0442025556 -0.0284634332 0.0097534312 -0.0189470392 0.0002869445 0.0002989616 0.0007778605 0.0473007654 0.0569929888 -0.0026111714 -0.0093598555 -0.0138608422 0.0015201628 0.0178790305 -0.0324456149 0.0388907178 0.0014526816 -0.0025045675 0.0008338025 0.0032623968 0.0009481852 0.0013519356 Gradient of iVec State. -0.0012333972 -0.0041411380 0.0096731124 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0022587171 -0.0052441320 0.0016853054 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0202581566 0.0444152222 0.0259186728 -0.0292355414 -0.0223735000 -0.0400357344 0.0265674199 -0.0557785711 0.0172675294 0.0578532736 -0.0273455236 0.0162200240 -0.0003876457 -0.0003284030 -0.0010342288 -0.0168065972 -0.0070745360 -0.0678647570 -0.0039630844 -0.0030472982 -0.0046538202 -0.0152560864 0.0749305270 0.0540061517 0.0055537260 0.0072321260 -0.0084539659 -0.0005751934 -0.0012447733 -0.0027282894 The angle between DerCp and UGrDif has cos=-0.177 and it is: 1.749 rad or :100.21 degrees. The length**2 of DerCp is:0.0114 and GrDif is:0.0837 But the length of DerCp is:0.1068 and GrDif is:0.2893 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1068) and UGrDif(L=0.2893) is 100.21 degs Angle of Force (L=0.1690) and UGrDif(L=0.2893) is 30.99 degs Angle of Force (L=0.1690) and DerCp (L=0.1068) is 130.62 degs Projected Gradient of iVec State. 0.0005995504 0.0016710620 0.0018613903 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004031911 0.0003098324 -0.0010619691 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006905696 0.0009919581 -0.0022506363 -0.0028740998 0.0032811155 0.0027295454 -0.0031933922 -0.0057616075 -0.0020078328 -0.0016930150 0.0008982040 0.0010182887 0.0000898833 -0.0000834574 -0.0000355530 -0.0034892280 -0.0043232362 -0.0008751034 0.0006425584 -0.0002170840 0.0007336018 0.0094254746 0.0028367783 0.0001887807 -0.0000860199 -0.0001155441 -0.0000335820 0.0008656670 0.0005119787 -0.0002669304 Projected Ivec Gradient: RMS= 0.00137 MAX= 0.00943 Leave Link 1003 at Mon Nov 16 12:57:49 2009, MaxMem= 104857600 cpu: 82.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.074930527 RMS 0.015423975 Leave Link 716 at Mon Nov 16 12:57:50 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 12:57:50 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= 86.587830230 ECS= 2.232015838 EG= 0.229386677 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.049232744 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 120.3336545789 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 Mon Nov 16 12:57:55 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 12:57:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:57:55 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 Mon Nov 16 12:57:55 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= 0.215838491830326 DIIS: error= 4.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215838491830326 IErMin= 1 ErrMin= 4.79D-03 ErrMax= 4.79D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-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=2.29D-03 MaxDP=1.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211489851967244 Delta-E= -0.004348639863 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211489851967244 IErMin= 2 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: -0.654D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.639D+00 0.164D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=1.13D-02 DE=-4.35D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210211735729516 Delta-E= -0.001278116238 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210211735729516 IErMin= 3 ErrMin= 3.92D-04 ErrMax= 3.92D-04 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: 0.284D+00-0.850D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.282D+00-0.847D+00 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.02D-04 MaxDP=2.85D-03 DE=-1.28D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210143085286944 Delta-E= -0.000068650443 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210143085286944 IErMin= 4 ErrMin= 8.30D-05 ErrMax= 8.30D-05 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 8.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D+00 0.555D+00-0.112D+01 0.175D+01 Coeff: -0.182D+00 0.555D+00-0.112D+01 0.175D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=1.09D-03 DE=-6.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210134565654798 Delta-E= -0.000008519632 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210134565654798 IErMin= 5 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D+00-0.494D+00 0.101D+01-0.185D+01 0.217D+01 Coeff: 0.161D+00-0.494D+00 0.101D+01-0.185D+01 0.217D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=9.70D-04 DE=-8.52D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210129246200012 Delta-E= -0.000005319455 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210129246200012 IErMin= 6 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.346D+00-0.721D+00 0.151D+01-0.302D+01 0.300D+01 Coeff: -0.113D+00 0.346D+00-0.721D+00 0.151D+01-0.302D+01 0.300D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=1.38D-03 DE=-5.32D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210124516642594 Delta-E= -0.000004729557 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210124516642594 IErMin= 7 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 9.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01-0.699D-01 0.150D+00-0.340D+00 0.763D+00-0.120D+01 Coeff-Com: 0.168D+01 Coeff: 0.223D-01-0.699D-01 0.150D+00-0.340D+00 0.763D+00-0.120D+01 Coeff: 0.168D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=6.45D-04 DE=-4.73D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210123527225377 Delta-E= -0.000000989417 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210123527225377 IErMin= 8 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.194D-01-0.460D-01 0.115D+00-0.212D+00 0.240D+00 Coeff-Com: -0.721D+00 0.161D+01 Coeff: -0.587D-02 0.194D-01-0.460D-01 0.115D+00-0.212D+00 0.240D+00 Coeff: -0.721D+00 0.161D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=3.13D-04 DE=-9.89D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210123333482983 Delta-E= -0.000000193742 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210123333482983 IErMin= 9 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 6.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-02-0.116D-01 0.265D-01-0.604D-01 0.109D+00-0.939D-01 Coeff-Com: 0.141D+00-0.599D+00 0.148D+01 Coeff: 0.362D-02-0.116D-01 0.265D-01-0.604D-01 0.109D+00-0.939D-01 Coeff: 0.141D+00-0.599D+00 0.148D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=7.57D-05 DE=-1.94D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210123315723948 Delta-E= -0.000000017759 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210123315723948 IErMin=10 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.251D-02 0.427D-02-0.503D-02 0.542D-02-0.554D-03 Coeff-Com: -0.271D-01 0.146D+00-0.642D+00 0.152D+01 Coeff: 0.883D-03-0.251D-02 0.427D-02-0.503D-02 0.542D-02-0.554D-03 Coeff: -0.271D-01 0.146D+00-0.642D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=1.99D-05 DE=-1.78D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210123314071865 Delta-E= -0.000000001652 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210123314071865 IErMin=11 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.692D-03-0.119D-02 0.193D-02-0.587D-02 0.556D-02 Coeff-Com: 0.760D-02-0.482D-01 0.218D+00-0.721D+00 0.154D+01 Coeff: -0.245D-03 0.692D-03-0.119D-02 0.193D-02-0.587D-02 0.556D-02 Coeff: 0.760D-02-0.482D-01 0.218D+00-0.721D+00 0.154D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.89D-07 MaxDP=5.78D-06 DE=-1.65D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210123313941139 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 8.91D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210123313941139 IErMin=12 ErrMin= 8.91D-08 ErrMax= 8.91D-08 EMaxC= 1.00D-01 BMatC= 7.78D-13 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.515D-03 0.983D-03-0.189D-02 0.460D-02-0.439D-02 Coeff-Com: -0.102D-02 0.140D-01-0.741D-01 0.270D+00-0.764D+00 0.156D+01 Coeff: 0.175D-03-0.515D-03 0.983D-03-0.189D-02 0.460D-02-0.439D-02 Coeff: -0.102D-02 0.140D-01-0.741D-01 0.270D+00-0.764D+00 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.40D-06 DE=-1.31D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210123313932968 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210123313932968 IErMin=13 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 5.14D-14 BMatP= 7.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.130D-03-0.240D-03 0.460D-03-0.136D-02 0.129D-02 Coeff-Com: 0.512D-03-0.498D-02 0.268D-01-0.992D-01 0.298D+00-0.777D+00 Coeff-Com: 0.156D+01 Coeff: -0.454D-04 0.130D-03-0.240D-03 0.460D-03-0.136D-02 0.129D-02 Coeff: 0.512D-03-0.498D-02 0.268D-01-0.992D-01 0.298D+00-0.777D+00 Coeff: 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.83D-07 DE=-8.17D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210123313932314 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.01D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210123313932314 IErMin=14 ErrMin= 7.01D-09 ErrMax= 7.01D-09 EMaxC= 1.00D-01 BMatC= 3.49D-15 BMatP= 5.14D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.333D-04 0.623D-04-0.121D-03 0.384D-03-0.361D-03 Coeff-Com: -0.818D-04 0.108D-02-0.668D-02 0.268D-01-0.871D-01 0.256D+00 Coeff-Com: -0.716D+00 0.153D+01 Coeff: 0.116D-04-0.333D-04 0.623D-04-0.121D-03 0.384D-03-0.361D-03 Coeff: -0.818D-04 0.108D-02-0.668D-02 0.268D-01-0.871D-01 0.256D+00 Coeff: -0.716D+00 0.153D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=8.88D-08 DE=-6.54D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.210123313932343 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.43D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.210123313932314 IErMin=15 ErrMin= 2.43D-09 ErrMax= 2.43D-09 EMaxC= 1.00D-01 BMatC= 4.02D-16 BMatP= 3.49D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-06-0.602D-06 0.409D-05-0.837D-05-0.743D-04 0.776D-04 Coeff-Com: 0.796D-04-0.504D-03 0.295D-02-0.118D-01 0.383D-01-0.112D+00 Coeff-Com: 0.340D+00-0.956D+00 0.170D+01 Coeff: -0.165D-06-0.602D-06 0.409D-05-0.837D-05-0.743D-04 0.776D-04 Coeff: 0.796D-04-0.504D-03 0.295D-02-0.118D-01 0.383D-01-0.112D+00 Coeff: 0.340D+00-0.956D+00 0.170D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=3.93D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.74D-09 MaxDP=3.93D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210123313932 A.U. after 16 cycles Convg = 0.4735D-08 -V/T = 1.0042 KE=-4.946997157966D+01 PE=-1.702818344089D+02 EE= 9.962827472361D+01 Leave Link 502 at Mon Nov 16 12:57:55 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 Mon Nov 16 12:57:56 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210123313932 ONIOM: gridpoint 2 method: high system: model energy: -230.566033765510 ONIOM: gridpoint 3 method: low system: real energy: 0.383675281527 ONIOM: extrapolated energy = -230.392481797915 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=0.1081) and UGrDif(L=0.2883) is 99.68 degs Angle of Force (L=0.1689) and UGrDif(L=0.2883) is 31.58 degs Angle of Force (L=0.1689) and DerCp (L=0.1081) is 130.69 degs Conical Intersection: SCoef= 0.07000541 EDif= -0.01009273 (' Scaled Projected Gradient of iVec State. ') 0.0002058231 0.0009303497 0.0009692395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002688233 -0.0004605581 -0.0003052101 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0047600105 0.0071066714 0.0014247949 -0.0061091237 0.0009956868 -0.0029580434 0.0055866743 -0.0100014815 0.0023085992 0.0042654112 -0.0016543455 0.0034745176 0.0000433549 -0.0001273584 -0.0001614364 -0.0080123114 -0.0088769042 -0.0053100404 0.0010414408 0.0005619214 0.0003109817 0.0072224378 0.0106100646 0.0014646500 0.0001881842 0.0005545830 -0.0006683472 0.0005969424 0.0003613707 -0.0005497054 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 12:57:56 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 -0.000205823 -0.000930350 -0.000969239 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 0.000268823 0.000460558 0.000305210 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.004760010 -0.007106671 -0.001424795 32 6 0.006109124 -0.000995687 0.002958043 33 6 -0.005586674 0.010001482 -0.002308599 34 6 -0.004265411 0.001654345 -0.003474518 35 1 -0.000043355 0.000127358 0.000161436 36 6 0.008012311 0.008876904 0.005310040 37 1 -0.001041441 -0.000561921 -0.000310982 38 6 -0.007222438 -0.010610065 -0.001464650 39 1 -0.000188184 -0.000554583 0.000668347 40 1 -0.000596942 -0.000361371 0.000549705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610065 RMS 0.002300813 Leave Link 716 at Mon Nov 16 12:57:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012209004 RMS 0.001136510 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 20 21 22 Eigenvalues --- 0.00439 0.00536 0.00560 0.00639 0.00719 Eigenvalues --- 0.00820 0.01112 0.01288 0.01363 0.01570 Eigenvalues --- 0.01945 0.02053 0.02167 0.02226 0.02376 Eigenvalues --- 0.02806 0.03214 0.03390 0.03464 0.03657 Eigenvalues --- 0.03877 0.03914 0.04043 0.04370 0.04714 Eigenvalues --- 0.04821 0.04885 0.04940 0.04999 0.05033 Eigenvalues --- 0.05138 0.05517 0.05589 0.05924 0.06527 Eigenvalues --- 0.07092 0.07147 0.07424 0.07616 0.07863 Eigenvalues --- 0.08080 0.08159 0.08172 0.08174 0.08239 Eigenvalues --- 0.08295 0.08553 0.09106 0.09483 0.09571 Eigenvalues --- 0.10509 0.11764 0.11820 0.12089 0.12109 Eigenvalues --- 0.12533 0.12685 0.13152 0.13519 0.15245 Eigenvalues --- 0.15741 0.15982 0.16016 0.16592 0.17946 Eigenvalues --- 0.20927 0.21184 0.21850 0.21931 0.22040 Eigenvalues --- 0.23539 0.24056 0.25796 0.27714 0.29498 Eigenvalues --- 0.29882 0.30232 0.30343 0.30479 0.30608 Eigenvalues --- 0.30626 0.30731 0.30825 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34170 0.34768 0.35261 Eigenvalues --- 0.36482 0.36490 0.36537 0.36617 0.40383 Eigenvalues --- 0.42839 0.45988 0.77993 1.185711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 79.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01910504 RMS(Int)= 0.00013953 Iteration 2 RMS(Cart)= 0.00027992 RMS(Int)= 0.00004632 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004632 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 2.12392 R2 2.12586 0.00000 0.00000 -0.00002 -0.00002 2.12584 R3 2.88718 -0.00005 0.00000 0.00011 0.00010 2.88728 R4 2.81107 0.00024 0.00000 -0.00029 -0.00026 2.81082 R5 2.12037 0.00000 0.00000 0.00003 0.00003 2.12039 R6 2.12136 0.00000 0.00000 -0.00001 -0.00001 2.12135 R7 2.92737 0.00013 0.00000 -0.00178 -0.00180 2.92557 R8 2.12159 0.00000 0.00000 -0.00004 -0.00004 2.12155 R9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 R10 2.91559 0.00012 0.00000 -0.00188 -0.00194 2.91365 R11 2.11578 0.00006 0.00000 -0.00173 -0.00169 2.11408 R12 2.11946 0.00000 0.00000 0.00002 0.00002 2.11948 R13 2.87053 0.00018 0.00000 0.00035 0.00036 2.87088 R14 2.91387 0.00007 0.00000 0.00074 0.00078 2.91465 R15 2.11916 0.00000 0.00000 0.00000 0.00000 2.11916 R16 2.12083 -0.00001 0.00000 -0.00004 -0.00004 2.12079 R17 2.88950 0.00010 0.00000 0.00075 0.00069 2.89019 R18 2.11938 0.00000 0.00000 -0.00001 -0.00001 2.11938 R19 2.11949 0.00000 0.00000 0.00002 0.00002 2.11951 R20 2.88699 0.00004 0.00000 0.00018 0.00017 2.88716 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 R23 2.88147 -0.00001 0.00000 0.00058 0.00052 2.88199 R24 2.11982 0.00000 0.00000 -0.00002 -0.00002 2.11980 R25 2.12099 0.00000 0.00000 0.00000 0.00000 2.12098 R26 2.89210 0.00002 0.00000 0.00011 0.00010 2.89220 R27 2.12031 0.00000 0.00000 0.00002 0.00002 2.12033 R28 2.12142 0.00000 0.00000 -0.00001 -0.00001 2.12140 R29 2.88512 -0.00018 0.00000 -0.00038 -0.00037 2.88475 R30 2.12483 0.00001 0.00000 0.00004 0.00004 2.12487 R31 2.12458 0.00000 0.00000 -0.00003 -0.00003 2.12455 R32 2.80119 0.00032 0.00000 -0.00014 -0.00010 2.80108 R33 2.63978 -0.00015 0.00000 -0.00252 -0.00251 2.63728 R34 2.74489 0.00868 0.00000 0.01181 0.01178 2.75666 R35 2.62221 0.00600 0.00000 0.00652 0.00655 2.62876 R36 2.03014 -0.00013 0.00000 -0.00023 -0.00023 2.02991 R37 2.75895 -0.00361 0.00000 0.00042 0.00043 2.75938 R38 2.03595 -0.00001 0.00000 0.00001 0.00001 2.03597 R39 2.77263 0.00021 0.00000 -0.00459 -0.00458 2.76805 R40 2.02953 -0.00006 0.00000 -0.00005 -0.00005 2.02949 R41 2.71578 0.01221 0.00000 0.01254 0.01257 2.72835 R42 2.03143 0.00008 0.00000 0.00041 0.00041 2.03183 A1 1.90125 -0.00004 0.00000 -0.00142 -0.00143 1.89982 A2 1.86323 0.00007 0.00000 0.00180 0.00179 1.86502 A3 1.89193 0.00015 0.00000 0.00039 0.00043 1.89235 A4 2.04907 0.00007 0.00000 -0.00722 -0.00721 2.04185 A5 2.04689 0.00001 0.00000 -0.00497 -0.00501 2.04188 A6 1.69446 -0.00025 0.00000 0.01315 0.01312 1.70758 A7 1.88528 -0.00008 0.00000 0.00156 0.00151 1.88679 A8 1.94964 -0.00001 0.00000 -0.00354 -0.00348 1.94616 A9 1.86539 0.00016 0.00000 0.00526 0.00524 1.87063 A10 1.89341 0.00002 0.00000 -0.00120 -0.00121 1.89220 A11 1.90847 0.00004 0.00000 -0.00021 -0.00015 1.90832 A12 1.96003 -0.00014 0.00000 -0.00166 -0.00172 1.95832 A13 1.86271 -0.00008 0.00000 0.00123 0.00122 1.86393 A14 1.89403 -0.00024 0.00000 0.00277 0.00270 1.89673 A15 2.08187 0.00056 0.00000 -0.00749 -0.00736 2.07451 A16 1.85595 0.00008 0.00000 0.00066 0.00067 1.85663 A17 1.84488 -0.00019 0.00000 0.00391 0.00383 1.84871 A18 1.91113 -0.00016 0.00000 -0.00025 -0.00025 1.91088 A19 1.97520 0.00009 0.00000 -0.00560 -0.00563 1.96958 A20 1.94121 0.00006 0.00000 -0.00186 -0.00178 1.93943 A21 1.97672 -0.00032 0.00000 0.00319 0.00302 1.97974 A22 1.86133 -0.00005 0.00000 -0.00110 -0.00114 1.86019 A23 1.77072 0.00019 0.00000 0.00646 0.00655 1.77727 A24 1.92904 0.00004 0.00000 -0.00073 -0.00069 1.92835 A25 1.89568 -0.00021 0.00000 -0.00060 -0.00061 1.89507 A26 1.94037 -0.00019 0.00000 -0.00021 -0.00023 1.94014 A27 1.94015 0.00068 0.00000 0.00182 0.00187 1.94201 A28 1.86599 0.00011 0.00000 -0.00027 -0.00026 1.86573 A29 1.92211 -0.00026 0.00000 -0.00093 -0.00091 1.92120 A30 1.89819 -0.00016 0.00000 0.00009 0.00004 1.89824 A31 1.90367 -0.00016 0.00000 -0.00163 -0.00158 1.90209 A32 1.91858 -0.00002 0.00000 0.00036 0.00041 1.91898 A33 1.94560 0.00030 0.00000 0.00178 0.00161 1.94721 A34 1.85117 0.00005 0.00000 0.00081 0.00078 1.85195 A35 1.89007 -0.00010 0.00000 -0.00137 -0.00132 1.88875 A36 1.95159 -0.00009 0.00000 -0.00009 -0.00004 1.95155 A37 1.90485 0.00002 0.00000 0.00038 0.00036 1.90522 A38 1.88268 0.00010 0.00000 0.00000 0.00001 1.88268 A39 2.03887 -0.00021 0.00000 -0.00067 -0.00065 2.03822 A40 1.85504 -0.00003 0.00000 -0.00014 -0.00014 1.85491 A41 1.88058 0.00014 0.00000 0.00083 0.00082 1.88140 A42 1.89362 -0.00001 0.00000 -0.00038 -0.00038 1.89323 A43 1.92761 -0.00010 0.00000 -0.00070 -0.00070 1.92691 A44 1.89284 -0.00008 0.00000 0.00072 0.00072 1.89356 A45 1.94153 0.00030 0.00000 0.00013 0.00014 1.94167 A46 1.87148 0.00005 0.00000 0.00013 0.00013 1.87160 A47 1.91630 -0.00006 0.00000 -0.00035 -0.00034 1.91596 A48 1.91256 -0.00013 0.00000 0.00010 0.00008 1.91264 A49 1.87623 0.00021 0.00000 0.00125 0.00129 1.87752 A50 1.95880 0.00008 0.00000 -0.00157 -0.00158 1.95722 A51 1.94375 -0.00047 0.00000 0.00135 0.00128 1.94503 A52 1.87690 -0.00007 0.00000 -0.00020 -0.00021 1.87669 A53 1.86027 0.00013 0.00000 0.00135 0.00136 1.86163 A54 1.94256 0.00015 0.00000 -0.00194 -0.00191 1.94065 A55 1.95086 0.00028 0.00000 -0.00074 -0.00071 1.95016 A56 1.91466 -0.00007 0.00000 0.00099 0.00094 1.91559 A57 1.78054 -0.00036 0.00000 0.00039 0.00042 1.78096 A58 1.90583 -0.00005 0.00000 -0.00084 -0.00083 1.90500 A59 1.97238 0.00001 0.00000 -0.00089 -0.00094 1.97144 A60 1.93679 0.00020 0.00000 0.00124 0.00127 1.93806 A61 2.15342 -0.00029 0.00000 -0.00379 -0.00380 2.14962 A62 2.11252 -0.00085 0.00000 -0.00030 -0.00029 2.11224 A63 2.01320 0.00116 0.00000 0.00432 0.00432 2.01752 A64 1.97575 -0.00059 0.00000 -0.00260 -0.00259 1.97316 A65 2.15351 0.00019 0.00000 0.00073 0.00070 2.15421 A66 2.15265 0.00039 0.00000 0.00136 0.00133 2.15399 A67 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-0.10095 D117 2.92210 0.00016 0.00000 0.00682 0.00676 2.92886 Item Value Threshold Converged? Maximum Force 0.012209 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.112543 0.001800 NO RMS Displacement 0.019082 0.001200 NO Predicted change in Energy=-2.407910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 12:57:58 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 -0.315259 2.005427 2.119400 2 1 0 -0.517245 0.903404 2.208634 3 1 0 -0.989845 2.557375 2.830590 4 6 0 -0.432132 2.358750 0.637532 5 1 0 -0.644518 3.457565 0.556756 6 1 0 -1.271289 1.798274 0.145750 7 6 0 0.937813 2.052044 -0.015106 8 1 0 1.352092 1.149770 0.508989 9 1 0 0.767707 1.748142 -1.081247 10 6 0 2.046551 3.121838 0.044106 11 1 0 2.172382 3.560973 1.065317 12 1 0 1.820806 3.976488 -0.646224 13 6 0 3.434715 2.568999 -0.230410 14 1 0 3.669905 2.717150 -1.316828 15 1 0 3.476912 1.464647 -0.035149 16 6 0 4.488874 3.262031 0.634223 17 1 0 5.444743 3.338737 0.052628 18 1 0 4.172187 4.315552 0.852811 19 6 0 4.770253 2.476598 1.914126 20 1 0 3.851034 1.894928 2.199920 21 1 0 5.563968 1.717656 1.684820 22 6 0 5.209486 3.282263 3.132261 23 1 0 6.153520 3.845520 2.908953 24 1 0 4.415583 4.041654 3.361981 25 6 0 5.421544 2.377740 4.348509 26 1 0 5.875506 1.419065 3.982708 27 1 0 6.133480 2.827203 5.091043 28 6 0 4.095093 2.010088 5.008582 29 1 0 4.146679 1.008767 5.517544 30 1 0 3.816680 2.794177 5.764664 31 6 0 3.161827 2.025911 3.857112 32 6 0 3.193871 1.075879 2.835313 33 6 0 2.064189 2.984536 3.792137 34 6 0 2.069489 1.117533 2.017308 35 1 0 3.976237 0.347580 2.728788 36 6 0 1.648445 3.559627 2.515965 37 1 0 1.617266 3.336823 4.706968 38 6 0 1.147970 2.228570 2.266321 39 1 0 1.842984 0.374283 1.275918 40 1 0 0.977891 4.400015 2.503296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123928 0.000000 3 H 1.124946 1.829153 0.000000 4 C 1.527884 2.143277 2.271563 0.000000 5 H 2.158466 3.044444 2.469801 1.122064 0.000000 6 H 2.202771 2.371680 2.804249 1.122572 1.820719 7 C 2.475576 2.895096 3.474077 1.548145 2.192325 8 H 2.470957 2.538485 3.585505 2.159076 3.051991 9 H 3.388680 3.631528 4.364209 2.183268 2.756730 10 C 3.336370 4.022397 4.159665 2.660513 2.759959 11 H 3.117559 3.950183 3.758069 2.900317 2.864307 12 H 4.012048 4.802139 4.690615 3.056278 2.791820 13 C 4.461113 4.933673 5.380204 3.968631 4.248449 14 H 5.309967 5.766349 6.240182 4.557925 4.761594 15 H 4.394893 4.615500 5.418342 4.066023 4.616087 16 C 5.183097 5.753530 5.944487 5.003221 5.137698 17 H 6.263137 6.791503 7.052058 5.986664 6.111249 18 H 5.203662 5.955819 5.800808 5.007512 4.901473 19 C 5.111416 5.524429 5.833109 5.358021 5.667848 20 H 4.168536 4.479404 4.926530 4.582761 5.035059 21 H 5.902286 6.157803 6.705995 6.120541 6.545617 22 C 5.760122 6.269570 6.248854 6.237340 6.397916 23 H 6.771591 7.324316 7.259003 7.123247 7.203934 24 H 5.298216 5.959162 5.630640 5.809916 5.815072 25 C 6.165910 6.482433 6.591073 6.930889 7.234674 26 H 6.491634 6.654360 7.053805 7.201354 7.642208 27 H 7.147882 7.499428 7.478249 7.947356 8.179143 28 C 5.272438 5.508005 5.558756 6.302651 6.661671 29 H 5.696456 5.719456 6.000149 6.826601 7.318580 30 H 5.566237 5.916357 5.636271 6.673042 6.889462 31 C 3.887182 4.184862 4.309591 4.836633 5.237389 32 C 3.700079 3.767606 4.438280 4.429886 5.059395 33 C 3.068953 3.674560 3.230195 4.071211 4.246003 34 C 2.546724 2.602624 3.477657 3.114885 3.869728 35 H 4.640770 4.557508 5.436500 5.277487 5.978387 36 C 2.535534 3.440957 2.839730 3.049494 3.017713 37 H 3.493248 4.088930 3.305354 4.660147 4.728056 38 C 1.487420 2.128928 2.235345 2.273020 2.765150 39 H 2.833744 2.592413 3.899720 3.085741 4.026349 40 H 2.748394 3.814256 2.715590 3.104192 2.703598 6 7 8 9 10 6 H 0.000000 7 C 2.229440 0.000000 8 H 2.726651 1.122676 0.000000 9 H 2.380239 1.121583 1.796776 0.000000 10 C 3.573544 1.541839 2.141832 2.188356 0.000000 11 H 3.976378 2.228978 2.606967 3.141211 1.118724 12 H 3.864309 2.209405 3.089425 2.502756 1.121581 13 C 4.783512 2.558929 2.626451 2.917303 1.519207 14 H 5.234392 3.098576 3.341040 3.068750 2.156662 15 H 4.763343 2.606235 2.215873 2.917958 2.190547 16 C 5.963276 3.807325 3.783745 4.368269 2.516511 17 H 6.891065 4.687492 4.663651 5.068563 3.405117 18 H 6.038879 4.042020 4.253626 4.682164 2.568518 19 C 6.331470 4.311587 3.926667 5.052057 3.366283 20 H 5.519706 3.663043 3.107929 4.504943 3.067409 21 H 7.006851 4.939926 4.409645 5.536801 4.127455 22 C 7.288479 5.446701 5.129189 6.311623 4.423414 23 H 8.182561 6.242618 6.006714 7.023366 5.059472 24 H 6.907778 5.240052 5.087979 6.189464 4.179313 25 C 7.924201 6.265066 5.728024 7.178916 5.520157 26 H 8.120512 6.384668 5.709686 7.200106 5.750905 27 H 8.963550 7.325884 6.831594 8.249427 6.500874 28 C 7.245002 5.933601 5.339526 6.944503 5.484390 29 H 7.670324 6.480391 5.737179 7.450381 6.231704 30 H 7.645355 6.499568 6.033274 7.566831 5.997124 31 C 5.786064 4.465533 3.905469 5.495120 4.121153 32 C 5.262438 3.763985 2.968062 4.655926 3.645974 33 C 5.082201 4.078402 3.827859 5.192245 3.750586 34 C 3.889336 2.506932 1.670546 3.419554 2.812701 35 H 6.026037 4.434656 3.529469 5.174225 4.315983 36 C 4.152725 3.030532 3.150109 4.122755 2.541699 37 H 5.613876 4.940678 4.740944 6.062103 4.687514 38 C 3.245734 2.297876 2.072122 3.403178 2.558048 39 H 3.606067 2.302380 1.196049 2.932564 3.017922 40 H 4.169640 3.443388 3.831629 4.463805 2.970418 11 12 13 14 15 11 H 0.000000 12 H 1.796004 0.000000 13 C 2.063106 2.181429 0.000000 14 H 2.937554 2.335554 1.121412 0.000000 15 H 2.703221 3.070089 1.122274 1.802418 0.000000 16 C 2.375150 3.044434 1.529423 2.184995 2.168574 17 H 3.432677 3.745403 2.170903 2.326334 2.718874 18 H 2.147968 2.809104 2.183503 2.741260 3.065867 19 C 2.940286 4.183814 2.528089 3.421650 2.548813 20 H 2.623148 4.068815 2.556208 3.616126 2.306652 21 H 3.909533 4.954528 2.987743 3.687323 2.716267 22 C 3.684283 5.122700 3.868607 4.741736 4.042033 23 H 4.396524 5.606144 4.344768 5.029790 4.636866 24 H 3.246177 4.775229 4.004508 4.919511 4.366069 25 C 4.768274 6.361498 4.995054 5.939652 4.881781 26 H 5.178037 6.663934 5.003016 5.885131 4.679583 27 H 5.695190 7.268855 5.972259 6.866012 5.932264 28 C 4.653106 6.404369 5.309945 6.378991 5.110663 29 H 5.498539 7.225586 5.998350 7.060774 5.611490 30 H 5.037416 6.817687 6.011449 7.083432 5.959944 31 C 3.336096 5.087545 4.132463 5.244579 3.945122 32 C 3.217455 4.734970 3.418490 4.490061 2.910465 33 C 2.789181 4.554366 4.269883 5.362027 4.353615 34 C 2.624361 3.915337 3.003803 4.029462 2.512749 35 H 4.043133 5.404217 3.739626 4.698479 3.022667 36 C 1.542365 3.194200 3.422672 4.414337 3.773647 37 H 3.690531 5.395115 5.316990 6.394016 5.426878 38 C 2.065703 3.462779 3.402757 4.408834 3.362188 39 H 3.210584 4.083013 3.101517 3.943221 2.361675 40 H 2.049045 3.287758 4.106307 4.967124 4.615755 16 17 18 19 20 16 C 0.000000 17 H 1.121527 0.000000 18 H 1.121597 1.792724 0.000000 19 C 1.527819 2.159490 2.205862 0.000000 20 H 2.174216 3.038973 2.788775 1.124714 0.000000 21 H 2.155151 2.303512 3.062410 1.121854 1.797469 22 C 2.599978 3.089122 2.709164 1.525083 2.153916 23 H 2.878525 2.986267 2.893844 2.185648 3.099835 24 H 2.837930 3.536252 2.535783 2.161360 2.505500 25 C 3.930364 4.402118 4.187590 2.521938 2.704818 26 H 4.065910 4.395023 4.592079 2.572740 2.739208 27 H 4.770435 5.110935 4.901476 3.474783 3.799643 28 C 4.566994 5.305501 4.753056 3.201426 2.821597 29 H 5.388981 6.081039 5.717973 3.940558 3.446639 30 H 5.195398 5.964436 5.154345 3.979548 3.676579 31 C 3.698115 4.627020 3.910129 2.562294 1.799569 32 C 3.361709 4.234417 3.922105 2.301213 1.227367 33 C 3.991055 5.053467 3.854205 3.332823 2.629680 34 C 3.516421 4.492889 4.000590 3.025199 1.952330 35 H 3.625468 4.273800 4.393460 2.413888 1.640019 36 C 3.420168 4.530861 3.115571 3.358698 2.778940 37 H 4.983871 6.025982 4.726527 4.298986 3.654323 38 C 3.859199 4.959351 3.936927 3.647807 2.724387 39 H 3.968827 4.822561 4.597587 3.660047 2.682985 40 H 4.137081 5.204310 3.596493 4.292862 3.823931 21 22 23 24 25 21 H 0.000000 22 C 2.160727 0.000000 23 H 2.524654 1.121750 0.000000 24 H 3.087494 1.122376 1.806690 0.000000 25 C 2.747951 1.530486 2.182312 2.180322 0.000000 26 H 2.338055 2.153683 2.667944 3.065070 1.122030 27 H 3.627367 2.213068 2.408088 2.723182 1.122598 28 C 3.645614 2.526040 3.466175 2.634629 1.526543 29 H 4.147409 3.462357 4.345034 3.730572 2.205903 30 H 4.566951 3.017894 3.836825 2.772683 2.180483 31 C 3.253330 2.509331 3.627700 2.424929 2.339140 32 C 2.711618 3.003168 4.054116 3.250505 2.991176 33 C 4.277174 3.227534 4.271292 2.613730 3.456817 34 C 3.561190 3.973507 4.991618 3.982810 4.273042 35 H 2.342620 3.208748 4.124149 3.773611 2.972197 36 C 4.406243 3.624606 4.531212 2.933453 4.357907 37 H 5.227957 3.922591 4.906040 3.183764 3.939652 38 C 4.483326 4.284394 5.299343 3.894231 4.756174 39 H 3.977131 4.820342 5.770356 4.941612 5.124524 40 H 5.375597 4.421692 5.221030 3.561388 5.219238 26 27 28 29 30 26 H 0.000000 27 H 1.810473 0.000000 28 C 2.138129 2.197611 0.000000 29 H 2.347959 2.726900 1.124432 0.000000 30 H 3.050421 2.412969 1.124265 1.832391 0.000000 31 C 2.783540 3.315928 1.482269 2.182098 2.158199 32 C 2.936913 4.098385 2.531412 2.847229 3.452759 33 C 4.124701 4.274464 2.560051 3.349248 2.645435 34 C 4.294121 5.374647 3.721215 4.071634 4.461669 35 H 2.515475 4.047527 2.824096 2.871129 3.902287 36 C 4.959979 5.223315 3.821034 4.664498 3.980101 37 H 4.725987 4.561076 2.826804 3.531970 2.500121 38 C 5.094200 5.761313 4.031534 4.588097 4.436252 39 H 4.967848 6.243425 4.656247 4.868365 5.468108 40 H 5.921263 5.979153 4.658879 5.534209 4.612370 31 32 33 34 35 31 C 0.000000 32 C 1.395586 0.000000 33 C 1.458764 2.415505 0.000000 34 C 2.324484 1.391079 2.575994 0.000000 35 H 2.180177 1.074180 3.426394 2.175941 0.000000 36 C 2.537969 2.942674 1.460201 2.527797 3.972550 37 H 2.196910 3.331763 1.077387 3.516251 4.291097 38 C 2.574355 2.416228 1.933664 1.464789 3.427987 39 H 3.336133 2.179184 3.632315 1.073958 2.581146 40 H 3.498394 4.008826 2.201075 3.493201 5.046103 36 37 38 39 40 36 C 0.000000 37 H 2.202524 0.000000 38 C 1.443783 2.721255 0.000000 39 H 3.423737 4.538689 2.214118 0.000000 40 H 1.075200 2.528903 2.190949 4.296668 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): 0.9513237 0.4910129 0.3819201 Leave Link 202 at Mon Nov 16 12:57:58 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Mon Nov 16 12:57:58 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= 585.187368648 ECS= 6.709772721 EG= 0.775719715 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.672861083 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 680.1127125919 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 Mon Nov 16 12:57:58 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Mon Nov 16 12:57:59 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:57:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Mon Nov 16 12:57:59 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= 0.357475867316566 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.357475867316566 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 4.48D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-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=4.55D-04 MaxDP=5.19D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.355894403900265 Delta-E= -0.001581463416 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.355894403900265 IErMin= 2 ErrMin= 8.37D-04 ErrMax= 8.37D-04 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 4.48D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03 Coeff-Com: -0.507D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.150D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=3.94D-03 DE=-1.58D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.355526868862512 Delta-E= -0.000367535038 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.355526868862512 IErMin= 3 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 6.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.209D+00-0.753D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.209D+00-0.752D+00 0.154D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.78D-03 DE=-3.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.355493542234626 Delta-E= -0.000033326628 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.355493542234626 IErMin= 4 ErrMin= 6.62D-05 ErrMax= 6.62D-05 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.429D+00-0.104D+01 0.173D+01 Coeff: -0.114D+00 0.429D+00-0.104D+01 0.173D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.67D-05 MaxDP=1.18D-03 DE=-3.33D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.355484818373043 Delta-E= -0.000008723862 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.355484818373043 IErMin= 5 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 4.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-02-0.267D-01 0.111D+00-0.685D+00 0.159D+01 Coeff: 0.633D-02-0.267D-01 0.111D+00-0.685D+00 0.159D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=8.39D-04 DE=-8.72D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.355480323717643 Delta-E= -0.000004494655 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.355480323717643 IErMin= 6 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01-0.984D-01 0.238D+00-0.334D+00-0.525D+00 0.169D+01 Coeff: 0.263D-01-0.984D-01 0.238D+00-0.334D+00-0.525D+00 0.169D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=7.92D-04 DE=-4.49D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.355477420587363 Delta-E= -0.000002903130 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.355477420587363 IErMin= 7 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-02-0.244D-01 0.567D-01-0.334D-01-0.243D+00-0.149D+00 Coeff-Com: 0.139D+01 Coeff: 0.694D-02-0.244D-01 0.567D-01-0.334D-01-0.243D+00-0.149D+00 Coeff: 0.139D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=5.52D-04 DE=-2.90D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.355476108079756 Delta-E= -0.000001312508 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.355476108079756 IErMin= 8 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 5.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-03-0.240D-02 0.383D-02 0.311D-01-0.320D-01-0.289D+00 Coeff-Com: -0.678D-01 0.136D+01 Coeff: 0.824D-03-0.240D-02 0.383D-02 0.311D-01-0.320D-01-0.289D+00 Coeff: -0.678D-01 0.136D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=4.24D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.355475545918125 Delta-E= -0.000000562162 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.355475545918125 IErMin= 9 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.147D-02 0.267D-02-0.791D-02 0.505D-01-0.171D-03 Coeff-Com: -0.312D+00 0.399D-01 0.123D+01 Coeff: 0.523D-03-0.147D-02 0.267D-02-0.791D-02 0.505D-01-0.171D-03 Coeff: -0.312D+00 0.399D-01 0.123D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.98D-04 DE=-5.62D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.355475395401186 Delta-E= -0.000000150517 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.355475395401186 IErMin=10 ErrMin= 3.48D-06 ErrMax= 3.48D-06 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 9.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.213D-02-0.580D-02 0.769D-02 0.151D-02 0.177D-01 Coeff-Com: 0.278D-01-0.232D+00-0.141D+00 0.132D+01 Coeff: -0.497D-03 0.213D-02-0.580D-02 0.769D-02 0.151D-02 0.177D-01 Coeff: 0.278D-01-0.232D+00-0.141D+00 0.132D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=9.89D-05 DE=-1.51D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.355475355944918 Delta-E= -0.000000039456 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.355475355944918 IErMin=11 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03 0.153D-02-0.306D-02 0.176D-02 0.850D-02-0.354D-02 Coeff-Com: -0.319D-02 0.167D-01-0.898D-01-0.267D+00 0.134D+01 Coeff: -0.451D-03 0.153D-02-0.306D-02 0.176D-02 0.850D-02-0.354D-02 Coeff: -0.319D-02 0.167D-01-0.898D-01-0.267D+00 0.134D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=3.63D-05 DE=-3.95D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.355475347796187 Delta-E= -0.000000008149 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.355475347796187 IErMin=12 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 9.99D-11 BMatP= 5.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.121D-02 0.258D-02-0.335D-02 0.865D-03 0.287D-02 Coeff-Com: -0.234D-03-0.546D-02 0.250D-01-0.405D-01-0.393D+00 0.141D+01 Coeff: 0.333D-03-0.121D-02 0.258D-02-0.335D-02 0.865D-03 0.287D-02 Coeff: -0.234D-03-0.546D-02 0.250D-01-0.405D-01-0.393D+00 0.141D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.45D-05 DE=-8.15D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.355475346253684 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.355475346253684 IErMin=13 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 9.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04 0.731D-04-0.119D-03 0.141D-03 0.438D-03-0.150D-02 Coeff-Com: -0.351D-03 0.655D-03-0.463D-02 0.452D-02 0.423D-01-0.468D+00 Coeff-Com: 0.143D+01 Coeff: -0.221D-04 0.731D-04-0.119D-03 0.141D-03 0.438D-03-0.150D-02 Coeff: -0.351D-03 0.655D-03-0.463D-02 0.452D-02 0.423D-01-0.468D+00 Coeff: 0.143D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=7.22D-06 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.355475346011076 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.355475346011076 IErMin=14 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-06 0.101D-04-0.561D-04 0.144D-03-0.142D-03 0.126D-03 Coeff-Com: -0.320D-04-0.187D-03 0.135D-02-0.134D-02-0.439D-02 0.341D-01 Coeff-Com: -0.351D+00 0.132D+01 Coeff: -0.942D-06 0.101D-04-0.561D-04 0.144D-03-0.142D-03 0.126D-03 Coeff: -0.320D-04-0.187D-03 0.135D-02-0.134D-02-0.439D-02 0.341D-01 Coeff: -0.351D+00 0.132D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.82D-06 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.355475345990158 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.355475345990158 IErMin=15 ErrMin= 3.51D-08 ErrMax= 3.51D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-05 0.102D-04-0.152D-04 0.625D-05 0.138D-04-0.124D-03 Coeff-Com: 0.307D-04 0.770D-04-0.211D-03 0.764D-03 0.177D-02-0.632D-02 Coeff-Com: 0.371D-01-0.355D+00 0.132D+01 Coeff: -0.345D-05 0.102D-04-0.152D-04 0.625D-05 0.138D-04-0.124D-03 Coeff: 0.307D-04 0.770D-04-0.211D-03 0.764D-03 0.177D-02-0.632D-02 Coeff: 0.371D-01-0.355D+00 0.132D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=4.66D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.355475345991522 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.355475345990158 IErMin=16 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-05 0.103D-04-0.260D-04 0.490D-04-0.553D-04 0.525D-04 Coeff-Com: -0.121D-04 0.181D-04 0.893D-04-0.675D-04-0.330D-03 0.244D-02 Coeff-Com: -0.950D-02 0.778D-01-0.484D+00 0.141D+01 Coeff: -0.259D-05 0.103D-04-0.260D-04 0.490D-04-0.553D-04 0.525D-04 Coeff: -0.121D-04 0.181D-04 0.893D-04-0.675D-04-0.330D-03 0.244D-02 Coeff: -0.950D-02 0.778D-01-0.484D+00 0.141D+01 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.01D-07 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=6.94D-09 MaxDP=1.01D-07 DE= 1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.355475345992 A.U. after 17 cycles Convg = 0.6937D-08 -V/T = 1.0025 KE=-1.444109429756D+02 PE=-1.156087405853D+03 EE= 6.207411115826D+02 Leave Link 502 at Mon Nov 16 12:57:59 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 Mon Nov 16 12:57:59 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 12:58:00 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 204.0416167986 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 Mon Nov 16 12:58:00 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 1.715D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 12:58:00 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 12:58:00 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. 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= -230.911978690006 Leave Link 401 at Mon Nov 16 12:58:01 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 Mon Nov 16 12:58:02 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 -0.000139 CU -0.000155 UV -0.000158 TOTAL -230.568166 ITN= 1 MaxIt= 64 E= -230.5677147983 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5681958147 DE=-4.81D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5682560803 DE=-6.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5682603243 DE=-4.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5682629648 DE=-2.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5682622100 DE= 7.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5682609578 DE= 1.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5682599502 DE= 1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5682593622 DE= 5.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5682589870 DE= 3.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5682587875 DE= 2.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5682586750 DE= 1.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5682586196 DE= 5.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5682585923 DE= 2.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5682585810 DE= 1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5682585772 DE= 3.83D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5756970640 ( 1) 0.7691860 ( 9) 0.3972314 ( 14)-0.2183522 ( 5)-0.1965156 ( 13) 0.1437567 ( 4)-0.1327054 ( 11)-0.1260638 ( 22) 0.1123857 ( 47) 0.0969733 ( 20) 0.0907620 ( 52)-0.0749575 ( 64)-0.0686621 ( 17) 0.0655387 ( 30)-0.0597201 ( 69)-0.0591367 ( 101)-0.0591286 ( 28) 0.0566405 ( 2) 0.0551616 ( 38)-0.0494499 ( 41)-0.0473899 ( 73)-0.0466406 ( 6)-0.0456438 ( 23)-0.0438742 ( 37)-0.0434165 ( 21) 0.0377847 ( 67) 0.0377374 ( 7)-0.0368435 ( 78) 0.0365961 ( 58)-0.0345680 ( 152)-0.0345605 ( 125) 0.0330092 ( 131)-0.0326113 ( 59) 0.0310451 ( 68) 0.0303095 ( 80)-0.0300741 ( 57)-0.0300589 ( 32)-0.0297838 ( 53)-0.0297823 ( 49) 0.0292241 ( 88)-0.0289275 ( 24) 0.0271856 ( 29)-0.0265963 ( 65)-0.0258043 ( 96) 0.0236415 ( 91) 0.0230432 ( 3)-0.0227080 ( 55)-0.0226854 ( 45)-0.0224027 ( 12) 0.0216322 ( 19) 0.0213844 ( ( 2) EIGENVALUE -230.5682585771 ( 9) 0.7827488 ( 1)-0.3857293 ( 22) 0.2153375 ( 20) 0.1767477 ( 64)-0.1306125 ( 14) 0.1154017 ( 5) 0.1055172 ( 38)-0.0940475 ( 2) 0.0924462 ( 23)-0.0884339 ( 6)-0.0871983 ( 13)-0.0835076 ( 4) 0.0726899 ( 78) 0.0715247 ( 21) 0.0690691 ( 152)-0.0681240 ( 7)-0.0677458 ( 11) 0.0666650 ( 131)-0.0646031 ( 68) 0.0606560 ( 53)-0.0598821 ( 47)-0.0496469 ( 96) 0.0465162 ( 45)-0.0431575 ( 52) 0.0427006 ( 17)-0.0387245 ( 19) 0.0381696 ( 106)-0.0371073 ( 109) 0.0368915 ( 26) 0.0356274 ( 30) 0.0336232 ( 81) 0.0317205 ( 69) 0.0304656 ( 101) 0.0295142 ( 28)-0.0289527 ( 43)-0.0282442 ( 128) 0.0281196 ( 48)-0.0268798 ( 77)-0.0265680 ( 41) 0.0265179 ( 108)-0.0249196 ( 37) 0.0240436 ( 154) 0.0229596 ( 73) 0.0228093 ( 166)-0.0223656 ( 56)-0.0216917 ( 105) 0.0215265 ( 46) 0.0205510 ( 67)-0.0195198 ( 168)-0.0193949 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192298D+01 2 -0.659320D-02 0.115171D+01 3 -0.418299D-03 0.189315D+00 0.181224D+01 4 -0.401362D-01 -0.205830D+00 -0.271971D+00 0.143223D+00 5 -0.396689D-01 0.831389D+00 0.241786D+00 0.121659D+00 0.881296D+00 6 0.607090D-03 0.805196D-01 -0.385994D-01 0.228068D-02 -0.181028D-01 6 6 0.885510D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193510D+01 2 0.659408D-02 0.166608D+01 3 0.417989D-03 -0.189315D+00 0.176779D+01 4 0.401361D-01 0.205830D+00 0.271972D+00 0.145344D+00 5 0.396684D-01 -0.831387D+00 -0.241786D+00 -0.121659D+00 0.410444D+00 6 -0.606889D-03 -0.805193D-01 0.385995D-01 -0.228153D-02 0.181029D-01 6 6 0.752417D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192904D+01 2 0.436673D-06 0.140890D+01 3 -0.154778D-06 0.334043D-07 0.179001D+01 4 -0.385703D-07 -0.630540D-07 0.717220D-06 0.144284D+00 5 -0.236999D-06 0.106904D-05 -0.458586D-07 -0.332918D-06 0.645870D+00 6 0.100543D-06 0.169611D-06 0.345086D-07 -0.426575D-06 0.727660D-07 6 6 0.818964D-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 Mon Nov 16 13:03:14 2009, MaxMem= 104857600 cpu: 310.9 (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 Mon Nov 16 13:03:14 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 Mon Nov 16 13:03:15 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= -0.0074385 Derivative Coupling 0.0007193138 0.0044568795 -0.0117715113 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008882676 0.0015300938 0.0001142339 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018112492 -0.0175882695 -0.0126114098 0.0137152773 0.0178762257 0.0198368193 0.0114635706 0.0353742582 -0.0010447882 -0.0383760104 0.0200820301 -0.0050706977 0.0003400229 0.0000833215 0.0004774874 -0.0077879508 -0.0191114718 0.0541955381 0.0073070000 0.0073076077 0.0038408383 0.0162496342 -0.0465763177 -0.0558948182 -0.0048910284 -0.0047211878 0.0065169235 0.0003371893 0.0012868303 0.0014113845 Unscaled Gradient Difference -0.0040740598 -0.0034935379 -0.0144599410 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0121005543 -0.0130056768 0.0098295645 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0566973344 0.0844338335 0.0478918804 -0.0406542915 -0.0248948615 -0.0725055118 0.1374665293 -0.0398630176 0.0653781306 0.0669069912 -0.0271888776 0.0336082391 -0.0005152093 -0.0006437402 -0.0015858092 -0.0733291304 -0.0808448404 -0.0312300607 0.0102272518 0.0156207383 -0.0040238516 -0.0248615139 0.0844873271 -0.0232346915 0.0011187481 0.0067674761 -0.0058149778 -0.0034874269 -0.0013748231 -0.0038529711 Gradient of iOther State 0.0030291089 0.0000629750 0.0189875793 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0092792828 0.0075844405 -0.0079788453 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0383509612 -0.0463394590 -0.0261076746 0.0177485159 0.0067192266 0.0385774350 -0.1070922579 -0.0009604209 -0.0453466402 -0.0214034432 0.0056862233 -0.0194831590 0.0001966051 0.0002536204 0.0007371589 0.0548242067 0.0692541654 -0.0201116736 -0.0122939769 -0.0164641001 0.0006198962 0.0118517021 -0.0246106547 0.0590688045 0.0028146654 -0.0014366862 -0.0006702578 0.0026946298 0.0002506696 0.0017073766 Gradient of iVec State. -0.0010449509 -0.0034305629 0.0045276383 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028212715 -0.0054212363 0.0018507192 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0183463732 0.0380943746 0.0217842059 -0.0229057756 -0.0181756349 -0.0339280768 0.0303742714 -0.0408234385 0.0200314904 0.0455035481 -0.0215026543 0.0141250801 -0.0003186042 -0.0003901198 -0.0008486502 -0.0185049237 -0.0115906749 -0.0513417343 -0.0020667251 -0.0008433618 -0.0034039553 -0.0130098117 0.0598766724 0.0358341130 0.0039334135 0.0053307899 -0.0064852356 -0.0007927971 -0.0011241535 -0.0021455945 The angle between DerCp and UGrDif has cos=-0.318 and it is: 1.895 rad or :108.57 degrees. The length**2 of DerCp is:0.0140 and GrDif is:0.0736 But the length of DerCp is:0.1181 and GrDif is:0.2713 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1181) and UGrDif(L=0.2713) is 108.57 degs Angle of Force (L=0.1354) and UGrDif(L=0.2713) is 37.96 degs Angle of Force (L=0.1354) and DerCp (L=0.1181) is 146.12 degs Projected Gradient of iVec State. 0.0006720545 0.0008782483 0.0000409123 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000442628 -0.0005059570 -0.0009256241 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005077279 0.0005297967 -0.0014693155 -0.0009432547 0.0022738690 0.0018258658 -0.0011653725 -0.0030927769 0.0002325989 -0.0023150347 0.0012438023 0.0005985161 0.0000824967 -0.0001412250 -0.0000344318 -0.0029163443 -0.0021789097 -0.0022211869 0.0003541353 0.0000082679 0.0006041549 0.0062285036 0.0008844765 0.0013094012 -0.0000049413 -0.0001260752 0.0000208434 0.0004712225 0.0002264830 0.0000182656 Projected Ivec Gradient: RMS= 0.00088 MAX= 0.00623 Leave Link 1003 at Mon Nov 16 13:04:37 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.059876672 RMS 0.012358113 Leave Link 716 at Mon Nov 16 13:04:37 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 13:04:38 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= 86.515186622 ECS= 2.222600268 EG= 0.229630179 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.967417069 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 120.2518389036 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 Mon Nov 16 13:04:42 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 13:04:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:04:42 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. Leave Link 401 at Mon Nov 16 13:04:42 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= 0.211028934324617 DIIS: error= 2.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211028934324617 IErMin= 1 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-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=9.16D-04 MaxDP=5.20D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210329856553187 Delta-E= -0.000699077771 Rises=F Damp=F DIIS: error= 9.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210329856553187 IErMin= 2 ErrMin= 9.11D-04 ErrMax= 9.11D-04 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.11D-03 Coeff-Com: -0.605D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.38D-04 MaxDP=4.35D-03 DE=-6.99D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210124323227063 Delta-E= -0.000205533326 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210124323227063 IErMin= 3 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.272D+00-0.859D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D+00-0.858D+00 0.159D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=1.77D-03 DE=-2.06D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210101846071353 Delta-E= -0.000022477156 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210101846071353 IErMin= 4 ErrMin= 8.31D-05 ErrMax= 8.31D-05 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D+00 0.844D+00-0.173D+01 0.215D+01 Coeff: -0.261D+00 0.844D+00-0.173D+01 0.215D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=1.35D-03 DE=-2.25D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210090702597910 Delta-E= -0.000011143473 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210090702597910 IErMin= 5 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+00-0.886D+00 0.191D+01-0.329D+01 0.299D+01 Coeff: 0.271D+00-0.886D+00 0.191D+01-0.329D+01 0.299D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.48D-04 MaxDP=1.86D-03 DE=-1.11D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210080486693286 Delta-E= -0.000010215905 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210080486693286 IErMin= 6 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.683D-01-0.159D+00 0.543D+00-0.143D+01 0.200D+01 Coeff: -0.219D-01 0.683D-01-0.159D+00 0.543D+00-0.143D+01 0.200D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=1.47D-03 DE=-1.02D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210076951332724 Delta-E= -0.000003535361 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210076951332724 IErMin= 7 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 7.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-02 0.213D-01-0.381D-01 0.111D-01 0.131D+00-0.508D+00 Coeff-Com: 0.139D+01 Coeff: -0.694D-02 0.213D-01-0.381D-01 0.111D-01 0.131D+00-0.508D+00 Coeff: 0.139D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=3.97D-04 DE=-3.54D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210076651205611 Delta-E= -0.000000300127 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210076651205611 IErMin= 8 ErrMin= 4.20D-06 ErrMax= 4.20D-06 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.577D-02 0.726D-02 0.208D-01-0.814D-01 0.160D+00 Coeff-Com: -0.615D+00 0.151D+01 Coeff: 0.197D-02-0.577D-02 0.726D-02 0.208D-01-0.814D-01 0.160D+00 Coeff: -0.615D+00 0.151D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=1.28D-04 DE=-3.00D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210076618815791 Delta-E= -0.000000032390 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210076618815791 IErMin= 9 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.123D-01-0.234D-01 0.176D-01 0.302D-01-0.873D-01 Coeff-Com: 0.242D+00-0.712D+00 0.152D+01 Coeff: -0.387D-02 0.123D-01-0.234D-01 0.176D-01 0.302D-01-0.873D-01 Coeff: 0.242D+00-0.712D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.89D-05 DE=-3.24D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210076616685640 Delta-E= -0.000000002130 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210076616685640 IErMin=10 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.358D-02 0.644D-02-0.218D-02-0.178D-01 0.414D-01 Coeff-Com: -0.102D+00 0.289D+00-0.794D+00 0.158D+01 Coeff: 0.114D-02-0.358D-02 0.644D-02-0.218D-02-0.178D-01 0.414D-01 Coeff: -0.102D+00 0.289D+00-0.794D+00 0.158D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=5.50D-06 DE=-2.13D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210076616476059 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210076616476059 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03 0.234D-02-0.432D-02 0.244D-02 0.853D-02-0.221D-01 Coeff-Com: 0.544D-01-0.151D+00 0.420D+00-0.104D+01 0.173D+01 Coeff: -0.743D-03 0.234D-02-0.432D-02 0.244D-02 0.853D-02-0.221D-01 Coeff: 0.544D-01-0.151D+00 0.420D+00-0.104D+01 0.173D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=2.05D-06 DE=-2.10D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210076616452838 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210076616452838 IErMin=12 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.481D-03 0.807D-03 0.323D-03-0.432D-02 0.907D-02 Coeff-Com: -0.216D-01 0.580D-01-0.158D+00 0.408D+00-0.867D+00 0.158D+01 Coeff: 0.155D-03-0.481D-03 0.807D-03 0.323D-03-0.432D-02 0.907D-02 Coeff: -0.216D-01 0.580D-01-0.158D+00 0.408D+00-0.867D+00 0.158D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.53D-08 MaxDP=5.11D-07 DE=-2.32D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210076616451175 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210076616451175 IErMin=13 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 1.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-05-0.197D-04 0.700D-04-0.346D-03 0.908D-03-0.153D-02 Coeff-Com: 0.341D-02-0.824D-02 0.220D-01-0.574D-01 0.151D+00-0.534D+00 Coeff-Com: 0.142D+01 Coeff: 0.527D-05-0.197D-04 0.700D-04-0.346D-03 0.908D-03-0.153D-02 Coeff: 0.341D-02-0.824D-02 0.220D-01-0.574D-01 0.151D+00-0.534D+00 Coeff: 0.142D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.22D-07 DE=-1.66D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210076616451019 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210076616451019 IErMin=14 ErrMin= 3.57D-09 ErrMax= 3.57D-09 EMaxC= 1.00D-01 BMatC= 1.19D-15 BMatP= 1.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.805D-04-0.165D-03 0.246D-03-0.197D-03 0.870D-04 Coeff-Com: -0.221D-04-0.428D-03 0.154D-02-0.476D-02 0.273D-03 0.962D-01 Coeff-Com: -0.613D+00 0.152D+01 Coeff: -0.250D-04 0.805D-04-0.165D-03 0.246D-03-0.197D-03 0.870D-04 Coeff: -0.221D-04-0.428D-03 0.154D-02-0.476D-02 0.273D-03 0.962D-01 Coeff: -0.613D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=4.44D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=7.99D-09 MaxDP=4.44D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210076616451 A.U. after 15 cycles Convg = 0.7993D-08 -V/T = 1.0042 KE=-4.946032498444D+01 PE=-1.701459300702D+02 EE= 9.956449276745D+01 Leave Link 502 at Mon Nov 16 13:04:42 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 Mon Nov 16 13:04:43 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: 0.210076616451 ONIOM: gridpoint 2 method: high system: model energy: -230.568258577053 ONIOM: gridpoint 3 method: low system: real energy: 0.355475345992 ONIOM: extrapolated energy = -230.422859847513 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=0.1189) and UGrDif(L=0.2710) is 107.64 degs Angle of Force (L=0.1350) and UGrDif(L=0.2710) is 38.66 degs Angle of Force (L=0.1350) and DerCp (L=0.1189) is 145.89 degs Conical Intersection: SCoef= 0.05489851 EDif= -0.00743849 (' Scaled Projected Gradient of iVec State. ') 0.0003237688 0.0004981750 -0.0005552351 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004528096 -0.0008861053 -0.0002765002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0038145428 0.0048486216 0.0010647624 -0.0031817810 0.0009097745 -0.0021697261 0.0064446332 -0.0052722835 0.0038472870 0.0013578942 -0.0002455975 0.0024534857 0.0000542451 -0.0001767653 -0.0001217909 -0.0069769484 -0.0066631132 -0.0039100267 0.0009248534 0.0008772473 0.0003843415 0.0049886033 0.0057138438 -0.0002266538 0.0000534792 0.0002448409 -0.0002961339 0.0002786046 0.0001513618 -0.0001938100 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:04:43 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 -0.000323769 -0.000498175 0.000555235 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 0.000452810 0.000886105 0.000276500 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.003814543 -0.004848622 -0.001064762 32 6 0.003181781 -0.000909775 0.002169726 33 6 -0.006444633 0.005272284 -0.003847287 34 6 -0.001357894 0.000245597 -0.002453486 35 1 -0.000054245 0.000176765 0.000121791 36 6 0.006976948 0.006663113 0.003910027 37 1 -0.000924853 -0.000877247 -0.000384342 38 6 -0.004988603 -0.005713844 0.000226654 39 1 -0.000053479 -0.000244841 0.000296134 40 1 -0.000278605 -0.000151362 0.000193810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976948 RMS 0.001624539 Leave Link 716 at Mon Nov 16 13:04:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007393817 RMS 0.000783057 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 21 22 23 Eigenvalues --- 0.00453 0.00534 0.00546 0.00570 0.00745 Eigenvalues --- 0.00824 0.01106 0.01348 0.01405 0.01628 Eigenvalues --- 0.01848 0.02068 0.02166 0.02243 0.02517 Eigenvalues --- 0.02820 0.03227 0.03376 0.03463 0.03627 Eigenvalues --- 0.03879 0.03934 0.04068 0.04380 0.04714 Eigenvalues --- 0.04801 0.04886 0.04941 0.04998 0.05031 Eigenvalues --- 0.05127 0.05514 0.05572 0.05944 0.06555 Eigenvalues --- 0.07065 0.07201 0.07467 0.07609 0.07806 Eigenvalues --- 0.08070 0.08167 0.08175 0.08188 0.08243 Eigenvalues --- 0.08294 0.08547 0.09100 0.09421 0.09553 Eigenvalues --- 0.10553 0.11791 0.11850 0.12096 0.12118 Eigenvalues --- 0.12534 0.12638 0.13218 0.13525 0.15196 Eigenvalues --- 0.15774 0.15961 0.16013 0.16620 0.17932 Eigenvalues --- 0.20898 0.21141 0.21881 0.21930 0.22372 Eigenvalues --- 0.23679 0.24027 0.25739 0.27732 0.29496 Eigenvalues --- 0.29880 0.30228 0.30277 0.30485 0.30571 Eigenvalues --- 0.30621 0.30713 0.30817 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34686 0.34900 0.35278 Eigenvalues --- 0.36482 0.36490 0.36535 0.36671 0.40330 Eigenvalues --- 0.42582 0.45741 0.75394 0.915571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 77.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02093287 RMS(Int)= 0.00016106 Iteration 2 RMS(Cart)= 0.00028002 RMS(Int)= 0.00003936 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003936 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 2.12584 0.00000 0.00000 -0.00003 -0.00003 2.12581 R3 2.88728 0.00009 0.00000 -0.00097 -0.00099 2.88629 R4 2.81082 0.00015 0.00000 0.00018 0.00020 2.81102 R5 2.12039 0.00000 0.00000 0.00002 0.00002 2.12042 R6 2.12135 0.00000 0.00000 -0.00001 -0.00001 2.12134 R7 2.92557 0.00023 0.00000 -0.00282 -0.00283 2.92274 R8 2.12155 0.00000 0.00000 -0.00004 -0.00004 2.12151 R9 2.11949 0.00000 0.00000 0.00001 0.00001 2.11949 R10 2.91365 0.00011 0.00000 -0.00310 -0.00315 2.91050 R11 2.11408 -0.00016 0.00000 -0.00101 -0.00097 2.11311 R12 2.11948 0.00000 0.00000 0.00003 0.00003 2.11951 R13 2.87088 0.00012 0.00000 0.00041 0.00043 2.87131 R14 2.91465 -0.00020 0.00000 0.00562 0.00566 2.92031 R15 2.11916 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12079 0.00000 0.00000 -0.00005 -0.00005 2.12074 R17 2.89019 0.00010 0.00000 0.00045 0.00040 2.89059 R18 2.11938 0.00000 0.00000 -0.00001 -0.00001 2.11937 R19 2.11951 0.00000 0.00000 0.00003 0.00003 2.11954 R20 2.88716 0.00012 0.00000 -0.00009 -0.00010 2.88706 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.12000 0.00000 0.00000 -0.00001 -0.00001 2.11999 R23 2.88199 0.00005 0.00000 0.00038 0.00032 2.88231 R24 2.11980 0.00000 0.00000 -0.00002 -0.00002 2.11978 R25 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R26 2.89220 0.00010 0.00000 -0.00026 -0.00026 2.89193 R27 2.12033 0.00000 0.00000 0.00002 0.00002 2.12035 R28 2.12140 0.00000 0.00000 -0.00001 -0.00001 2.12139 R29 2.88475 -0.00007 0.00000 -0.00072 -0.00072 2.88403 R30 2.12487 0.00000 0.00000 0.00005 0.00005 2.12492 R31 2.12455 0.00000 0.00000 -0.00003 -0.00003 2.12452 R32 2.80108 0.00037 0.00000 0.00098 0.00102 2.80210 R33 2.63728 -0.00071 0.00000 -0.00323 -0.00321 2.63406 R34 2.75666 0.00606 0.00000 0.01506 0.01502 2.77169 R35 2.62876 0.00299 0.00000 0.00982 0.00986 2.63862 R36 2.02991 -0.00017 0.00000 -0.00039 -0.00039 2.02952 R37 2.75938 -0.00418 0.00000 -0.01107 -0.01105 2.74833 R38 2.03597 -0.00023 0.00000 -0.00047 -0.00047 2.03550 R39 2.76805 0.00147 0.00000 -0.00288 -0.00287 2.76518 R40 2.02949 -0.00002 0.00000 -0.00004 -0.00004 2.02944 R41 2.72835 0.00739 0.00000 0.01745 0.01746 2.74581 R42 2.03183 0.00005 0.00000 0.00038 0.00038 2.03221 A1 1.89982 -0.00006 0.00000 -0.00080 -0.00082 1.89900 A2 1.86502 0.00000 0.00000 0.00128 0.00127 1.86629 A3 1.89235 0.00016 0.00000 0.00210 0.00215 1.89450 A4 2.04185 0.00020 0.00000 -0.00647 -0.00643 2.03542 A5 2.04188 0.00007 0.00000 -0.00583 -0.00584 2.03604 A6 1.70758 -0.00039 0.00000 0.01130 0.01122 1.71880 A7 1.88679 0.00000 0.00000 0.00162 0.00158 1.88837 A8 1.94616 0.00002 0.00000 -0.00302 -0.00295 1.94322 A9 1.87063 -0.00002 0.00000 0.00373 0.00366 1.87429 A10 1.89220 0.00000 0.00000 -0.00079 -0.00080 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1.01102 -0.00002 0.00000 -0.00147 -0.00149 1.00953 D63 3.11622 -0.00005 0.00000 -0.00003 -0.00008 3.11614 D64 3.09700 0.00005 0.00000 -0.00054 -0.00052 3.09648 D65 -1.13993 0.00001 0.00000 -0.00136 -0.00135 -1.14128 D66 0.96527 -0.00002 0.00000 0.00008 0.00006 0.96533 D67 1.09537 0.00005 0.00000 -0.00199 -0.00198 1.09339 D68 -3.14156 0.00001 0.00000 -0.00281 -0.00281 3.13882 D69 -1.03636 -0.00003 0.00000 -0.00138 -0.00140 -1.03776 D70 0.65492 0.00009 0.00000 -0.00634 -0.00631 0.64862 D71 2.71490 0.00015 0.00000 -0.00695 -0.00690 2.70800 D72 -1.37989 0.00017 0.00000 -0.00998 -0.00995 -1.38984 D73 -1.48314 -0.00003 0.00000 -0.00564 -0.00564 -1.48878 D74 0.57683 0.00002 0.00000 -0.00624 -0.00623 0.57060 D75 2.76523 0.00004 0.00000 -0.00928 -0.00928 2.75594 D76 2.74885 0.00001 0.00000 -0.00463 -0.00462 2.74423 D77 -1.47436 0.00007 0.00000 -0.00523 -0.00521 -1.47957 D78 0.71403 0.00008 0.00000 -0.00827 -0.00826 0.70577 D79 2.63730 0.00002 0.00000 0.01864 0.01870 2.65599 D80 -1.53012 0.00013 0.00000 0.01634 0.01640 -1.51373 D81 0.52625 0.00018 0.00000 0.02034 0.02044 0.54668 D82 0.59282 -0.00002 0.00000 0.01499 0.01500 0.60782 D83 2.70858 0.00009 0.00000 0.01269 0.01270 2.72128 D84 -1.51823 0.00014 0.00000 0.01668 0.01674 -1.50150 D85 -1.44831 -0.00006 0.00000 0.01580 0.01580 -1.43251 D86 0.66745 0.00005 0.00000 0.01350 0.01351 0.68096 D87 2.72382 0.00010 0.00000 0.01750 0.01755 2.74136 D88 1.21300 -0.00009 0.00000 -0.01872 -0.01865 1.19435 D89 -2.02640 0.00017 0.00000 -0.00438 -0.00432 -2.03072 D90 -0.88322 -0.00001 0.00000 -0.01627 -0.01623 -0.89944 D91 2.16057 0.00024 0.00000 -0.00193 -0.00190 2.15867 D92 -3.02997 -0.00016 0.00000 -0.01385 -0.01381 -3.04377 D93 0.01382 0.00010 0.00000 0.00049 0.00052 0.01434 D94 2.92235 -0.00081 0.00000 0.01999 0.01998 2.94234 D95 -0.15621 -0.00040 0.00000 0.02125 0.02125 -0.13495 D96 -0.12632 -0.00098 0.00000 0.00657 0.00654 -0.11978 D97 3.07831 -0.00057 0.00000 0.00782 0.00781 3.08611 D98 2.52022 -0.00172 0.00000 -0.02892 -0.02891 2.49131 D99 -0.52422 -0.00118 0.00000 -0.02118 -0.02118 -0.54540 D100 -0.71213 -0.00151 0.00000 -0.01562 -0.01563 -0.72776 D101 2.52662 -0.00098 0.00000 -0.00789 -0.00790 2.51872 D102 0.12083 -0.00034 0.00000 -0.00045 -0.00041 0.12042 D103 -2.97270 0.00019 0.00000 0.02012 0.02011 -2.95260 D104 -3.08379 -0.00076 0.00000 -0.00179 -0.00177 -3.08556 D105 0.10587 -0.00023 0.00000 0.01877 0.01875 0.12461 D106 1.23738 0.00112 0.00000 0.00828 0.00829 1.24567 D107 -2.93154 0.00004 0.00000 -0.00090 -0.00088 -2.93242 D108 -2.00175 0.00062 0.00000 0.00023 0.00023 -2.00152 D109 0.11251 -0.00046 0.00000 -0.00894 -0.00894 0.10357 D110 -2.51579 0.00018 0.00000 -0.01929 -0.01930 -2.53509 D111 0.73699 0.00019 0.00000 -0.00811 -0.00813 0.72886 D112 0.57936 -0.00033 0.00000 -0.03928 -0.03929 0.54007 D113 -2.45104 -0.00033 0.00000 -0.02810 -0.02812 -2.47916 D114 2.00591 -0.00119 0.00000 0.01088 0.01085 2.01676 D115 -1.24746 -0.00124 0.00000 -0.00079 -0.00083 -1.24829 D116 -0.10095 0.00009 0.00000 0.02099 0.02098 -0.07997 D117 2.92886 0.00003 0.00000 0.00932 0.00930 2.93816 Item Value Threshold Converged? Maximum Force 0.007394 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.088119 0.001800 NO RMS Displacement 0.020907 0.001200 NO Predicted change in Energy=-1.941307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 13:04:44 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 -0.313710 1.986331 2.103659 2 1 0 -0.518217 0.882961 2.166638 3 1 0 -0.994346 2.522798 2.820883 4 6 0 -0.426751 2.376311 0.631257 5 1 0 -0.623657 3.479549 0.575120 6 1 0 -1.276002 1.839451 0.130547 7 6 0 0.933245 2.063362 -0.035526 8 1 0 1.342339 1.149323 0.471949 9 1 0 0.755787 1.779711 -1.106043 10 6 0 2.044426 3.127314 0.037985 11 1 0 2.158106 3.554736 1.065011 12 1 0 1.821623 3.989277 -0.644182 13 6 0 3.433146 2.576239 -0.238516 14 1 0 3.669811 2.732708 -1.323449 15 1 0 3.474195 1.470334 -0.052151 16 6 0 4.488198 3.262298 0.630947 17 1 0 5.444456 3.338756 0.049965 18 1 0 4.173472 4.315606 0.853447 19 6 0 4.768801 2.473949 1.909163 20 1 0 3.848145 1.895632 2.197128 21 1 0 5.559649 1.712508 1.678258 22 6 0 5.214000 3.280804 3.124554 23 1 0 6.159780 3.839211 2.896568 24 1 0 4.424185 4.044569 3.353866 25 6 0 5.426862 2.381269 4.344180 26 1 0 5.870859 1.416456 3.982269 27 1 0 6.147896 2.830526 5.077998 28 6 0 4.104047 2.030465 5.019656 29 1 0 4.160635 1.040096 5.549156 30 1 0 3.830694 2.829204 5.762103 31 6 0 3.159454 2.018517 3.876714 32 6 0 3.194160 1.058154 2.867052 33 6 0 2.052892 2.978430 3.803671 34 6 0 2.067203 1.094197 2.043454 35 1 0 3.975456 0.327418 2.772049 36 6 0 1.653746 3.546494 2.525730 37 1 0 1.601874 3.333460 4.715133 38 6 0 1.146958 2.207507 2.277648 39 1 0 1.833972 0.333122 1.322548 40 1 0 0.980008 4.384531 2.509570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123929 0.000000 3 H 1.124932 1.828607 0.000000 4 C 1.527361 2.143795 2.266734 0.000000 5 H 2.159212 3.047345 2.469055 1.122077 0.000000 6 H 2.200171 2.373768 2.790018 1.122566 1.820198 7 C 2.477285 2.889569 3.476458 1.546650 2.191442 8 H 2.470943 2.530728 3.586645 2.158833 3.050531 9 H 3.389499 3.624594 4.363014 2.184614 2.760185 10 C 3.336114 4.016892 4.164624 2.650037 2.744313 11 H 3.106212 3.938866 3.753123 2.873729 2.825571 12 H 4.015230 4.798412 4.699672 3.046899 2.779553 13 C 4.457881 4.925974 5.381957 3.961727 4.235047 14 H 5.307597 5.756895 6.242908 4.552990 4.753546 15 H 4.388848 4.605147 5.415704 4.062662 4.606821 16 C 5.182209 5.751850 5.949871 4.994166 5.116774 17 H 6.261245 6.787098 7.057049 5.977899 6.092422 18 H 5.208008 5.959820 5.813028 4.997228 4.877387 19 C 5.109552 5.527214 5.835022 5.351294 5.645308 20 H 4.163892 4.482359 4.922613 4.577963 5.013653 21 H 5.895107 6.153626 6.702015 6.113414 6.524769 22 C 5.768315 6.286936 6.261816 6.233195 6.373175 23 H 6.779966 7.339472 7.274626 7.117170 7.178683 24 H 5.314792 5.986035 5.653347 5.807519 5.789766 25 C 6.174956 6.506195 6.600937 6.931855 7.212545 26 H 6.488670 6.663440 7.050096 7.197952 7.618646 27 H 7.163219 7.530344 7.496725 7.950208 8.157884 28 C 5.293540 5.551739 5.574101 6.317103 6.648679 29 H 5.725956 5.775619 6.017949 6.856772 7.319933 30 H 5.592024 5.968941 5.659123 6.682555 6.867968 31 C 3.899695 4.211782 4.315452 4.849935 5.229442 32 C 3.708022 3.781932 4.437442 4.455033 5.068711 33 C 3.078166 3.698847 3.234058 4.071289 4.223574 34 C 2.543280 2.596958 3.466753 3.139733 3.884151 35 H 4.647116 4.568178 5.433324 5.306636 5.992851 36 C 2.546200 3.455543 2.854375 3.047430 2.999321 37 H 3.507708 4.122445 3.314470 4.659345 4.702557 38 C 1.487528 2.130622 2.231523 2.283782 2.766183 39 H 2.820598 2.558828 3.878024 3.124640 4.061846 40 H 2.754965 3.824039 2.731490 3.088686 2.670736 6 7 8 9 10 6 H 0.000000 7 C 2.226766 0.000000 8 H 2.729202 1.122655 0.000000 9 H 2.379262 1.121587 1.797635 0.000000 10 C 3.562640 1.540170 2.143292 2.187562 0.000000 11 H 3.950762 2.221635 2.608297 3.135393 1.118211 12 H 3.849317 2.206543 3.088819 2.496299 1.121594 13 C 4.780705 2.560030 2.629130 2.924947 1.519433 14 H 5.231929 3.097671 3.338815 3.073598 2.156639 15 H 4.768018 2.609288 2.218679 2.931918 2.190421 16 C 5.958262 3.810423 3.792937 4.375625 2.518302 17 H 6.886143 4.688813 4.668946 5.074505 3.406619 18 H 6.029153 4.044990 4.264528 4.685183 2.570963 19 C 6.332907 4.319941 3.944726 5.067319 3.369037 20 H 5.525468 3.675530 3.132457 4.526263 3.071212 21 H 7.009825 4.946086 4.422450 5.552832 4.129039 22 C 7.291207 5.458309 5.154540 6.326682 4.426812 23 H 8.181734 6.250399 6.026775 7.033177 5.061070 24 H 6.909737 5.253554 5.117194 6.203025 4.183262 25 C 7.935783 6.282952 5.761527 7.203176 5.526370 26 H 8.129718 6.398531 5.735957 7.224046 5.755519 27 H 8.976289 7.343654 6.865531 8.271724 6.506019 28 C 7.272194 5.967406 5.393059 6.985551 5.501106 29 H 7.717339 6.530834 5.807991 7.512104 6.261616 30 H 7.666314 6.526425 6.082733 7.597889 6.003761 31 C 5.808536 4.501515 3.955986 5.537374 4.148320 32 C 5.299172 3.814071 3.028873 4.717180 3.688757 33 C 5.086320 4.102486 3.866638 5.217730 3.768638 34 C 3.923217 2.558768 1.731501 3.479809 2.855869 35 H 6.069727 4.488989 3.591559 5.245477 4.363875 36 C 4.151424 3.046118 3.171975 4.137346 2.552885 37 H 5.615395 4.962758 4.779375 6.084085 4.702559 38 C 3.258257 2.327493 2.102017 3.432985 2.582167 39 H 3.655384 2.376847 1.277265 3.025419 3.082515 40 H 4.150513 3.444927 3.840541 4.461840 2.970238 11 12 13 14 15 11 H 0.000000 12 H 1.795380 0.000000 13 C 2.069388 2.181340 0.000000 14 H 2.943760 2.335844 1.121415 0.000000 15 H 2.706450 3.070272 1.122249 1.802235 0.000000 16 C 2.388150 3.043858 1.529633 2.184007 2.169322 17 H 3.446311 3.745656 2.170259 2.324420 2.717234 18 H 2.164574 2.807236 2.183085 2.738268 3.066703 19 C 2.948969 4.183497 2.531198 3.424108 2.555386 20 H 2.624985 4.069789 2.562775 3.623115 2.319477 21 H 3.916678 4.954820 2.990329 3.690872 2.720677 22 C 3.695300 5.119915 3.870154 4.740217 4.049219 23 H 4.410093 5.601699 4.342624 5.023229 4.638845 24 H 3.257899 4.770826 4.005416 4.916028 4.373799 25 C 4.776477 6.361383 5.001402 5.944136 4.895961 26 H 5.183355 6.664816 5.010247 5.893028 4.692915 27 H 5.704995 7.266546 5.974935 6.865056 5.942830 28 C 4.663615 6.412914 5.328823 6.396615 5.141370 29 H 5.517345 7.247488 6.032092 7.094966 5.659589 30 H 5.038513 6.813415 6.019092 7.088035 5.981569 31 C 3.356834 5.110008 4.161860 5.273729 3.979390 32 C 3.248643 4.775365 3.465004 4.537694 2.961428 33 C 2.800617 4.567133 4.290237 5.381651 4.377421 34 C 2.649502 3.957927 3.044608 4.072972 2.551992 35 H 4.078274 5.451499 3.796683 4.759405 3.087657 36 C 1.545363 3.205087 3.427640 4.420740 3.777558 37 H 3.698884 5.403762 5.335314 6.411063 5.450121 38 C 2.075556 3.488119 3.419605 4.428151 3.374525 39 H 3.248104 4.151584 3.166363 4.016169 2.423505 40 H 2.040398 3.287962 4.103630 4.965439 4.612583 16 17 18 19 20 16 C 0.000000 17 H 1.121524 0.000000 18 H 1.121613 1.793103 0.000000 19 C 1.527766 2.158939 2.204689 0.000000 20 H 2.174941 3.039922 2.787040 1.124715 0.000000 21 H 2.155624 2.304189 3.062339 1.121851 1.797779 22 C 2.597154 3.083758 2.703968 1.525252 2.155082 23 H 2.874031 2.977463 2.889068 2.184887 3.100060 24 H 2.833784 3.529148 2.527531 2.161660 2.507548 25 C 3.930064 4.399701 4.183045 2.524072 2.708878 26 H 4.068199 4.397735 4.590831 2.574994 2.740021 27 H 4.766266 5.102376 4.893940 3.474272 3.802932 28 C 4.574468 5.310947 4.752262 3.211502 2.837311 29 H 5.406872 6.096978 5.725279 3.959211 3.473569 30 H 5.191208 5.957549 5.140213 3.981381 3.685228 31 C 3.721230 4.648470 3.930012 2.582378 1.819451 32 C 3.396020 4.266258 3.952803 2.324118 1.256131 33 C 4.009673 5.071770 3.871527 3.349601 2.641281 34 C 3.543593 4.518615 4.028642 3.036508 1.958996 35 H 3.668888 4.316927 4.430111 2.445723 1.675123 36 C 3.421270 4.532334 3.120430 3.351727 2.765630 37 H 5.001650 6.043944 4.742399 4.317598 3.667891 38 C 3.871446 4.970995 3.953760 3.650277 2.720324 39 H 4.012891 4.867124 4.642573 3.679738 2.695036 40 H 4.134734 5.203325 3.598013 4.285529 3.810307 21 22 23 24 25 21 H 0.000000 22 C 2.161203 0.000000 23 H 2.523351 1.121738 0.000000 24 H 3.087952 1.122376 1.806539 0.000000 25 C 2.751729 1.530346 2.181363 2.180057 0.000000 26 H 2.343708 2.154746 2.670574 3.065083 1.122042 27 H 3.626877 2.211528 2.403378 2.723547 1.122591 28 C 3.658527 2.527203 3.464839 2.633241 1.526163 29 H 4.170520 3.465407 4.343714 3.730364 2.203190 30 H 4.573192 3.012331 3.828322 2.762055 2.181491 31 C 3.269218 2.525920 3.643840 2.444954 2.343343 32 C 2.727077 3.014338 4.065717 3.266286 2.986219 33 C 4.291537 3.247343 4.293054 2.638562 3.468779 34 C 3.565509 3.981502 5.001209 3.997154 4.270504 35 H 2.371607 3.221915 4.137568 3.789074 2.965886 36 C 4.397476 3.620026 4.530734 2.934147 4.347518 37 H 5.245386 3.947172 4.933302 3.213124 3.959142 38 C 4.480640 4.290693 5.307910 3.908102 4.755873 39 H 3.988722 4.833284 5.786433 4.960876 5.121916 40 H 5.366926 4.418496 5.222756 3.562410 5.210888 26 27 28 29 30 26 H 0.000000 27 H 1.810239 0.000000 28 C 2.138880 2.195636 0.000000 29 H 2.349819 2.716033 1.124457 0.000000 30 H 3.053840 2.416076 1.124247 1.831697 0.000000 31 C 2.779450 3.321630 1.482807 2.180994 2.159275 32 C 2.921782 4.093183 2.531203 2.850980 3.452986 33 C 4.128987 4.291252 2.566027 3.353571 2.649208 34 C 4.281432 5.373579 3.726005 4.083544 4.466374 35 H 2.498638 4.037629 2.822879 2.873069 3.901322 36 C 4.943947 5.217668 3.810772 4.659145 3.965819 37 H 4.736690 4.588129 2.837498 3.535869 2.513575 38 C 5.083969 5.765370 4.036624 4.598681 4.441889 39 H 4.954209 6.241023 4.658628 4.876206 5.470554 40 H 5.907515 5.976522 4.647771 5.526365 4.596131 31 32 33 34 35 31 C 0.000000 32 C 1.393886 0.000000 33 C 1.466713 2.422232 0.000000 34 C 2.325558 1.396297 2.578546 0.000000 35 H 2.178523 1.073976 3.433419 2.181796 0.000000 36 C 2.535158 2.946390 1.454355 2.533239 3.976615 37 H 2.204104 3.335835 1.077138 3.516916 4.294852 38 C 2.577376 2.420629 1.934887 1.463269 3.432138 39 H 3.334849 2.182034 3.633393 1.073935 2.585931 40 H 3.495295 4.011863 2.191552 3.496505 5.049928 36 37 38 39 40 36 C 0.000000 37 H 2.200354 0.000000 38 C 1.453020 2.723243 0.000000 39 H 3.435970 4.534923 2.213034 0.000000 40 H 1.075402 2.521106 2.195699 4.307225 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): 0.9450001 0.4891887 0.3800638 Leave Link 202 at Mon Nov 16 13:04:45 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 Mon Nov 16 13:04:45 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= 584.012583476 ECS= 6.674652548 EG= 0.771653915 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 591.458889939 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 678.8987414478 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 Mon Nov 16 13:04:46 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 Mon Nov 16 13:04:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:04:46 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 Mon Nov 16 13:04:46 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= 0.334599277638404 DIIS: error= 2.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.334599277638404 IErMin= 1 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-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=4.77D-04 MaxDP=5.68D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.332829526919113 Delta-E= -0.001769750719 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.332829526919113 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 7.39D-05 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.511D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.151D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=3.78D-03 DE=-1.77D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.332422427658685 Delta-E= -0.000407099260 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.332422427658685 IErMin= 3 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 7.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.193D+00-0.689D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+00-0.688D+00 0.150D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=2.18D-03 DE=-4.07D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.332373151368643 Delta-E= -0.000049276290 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.332373151368643 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 3.98D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.111D+00 0.419D+00-0.112D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D+00 0.418D+00-0.112D+01 0.181D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.98D-03 DE=-4.93D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.332345529957252 Delta-E= -0.000027621411 Rises=F Damp=F DIIS: error= 9.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.332345529957252 IErMin= 5 ErrMin= 9.11D-05 ErrMax= 9.11D-05 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.452D-01-0.438D-01-0.937D+00 0.195D+01 Coeff: -0.132D-01 0.452D-01-0.438D-01-0.937D+00 0.195D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.31D-03 DE=-2.76D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.332322361116326 Delta-E= -0.000023168841 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.332322361116326 IErMin= 6 ErrMin= 5.71D-05 ErrMax= 5.71D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 7.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-03 0.265D-02 0.233D-01-0.188D+00-0.281D+00 0.144D+01 Coeff: -0.777D-03 0.265D-02 0.233D-01-0.188D+00-0.281D+00 0.144D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.58D-03 DE=-2.32D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.332311862964843 Delta-E= -0.000010498151 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.332311862964843 IErMin= 7 ErrMin= 3.53D-05 ErrMax= 3.53D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.555D-02-0.694D-02 0.206D-01-0.279D+00-0.207D+00 Coeff-Com: 0.147D+01 Coeff: -0.108D-02 0.555D-02-0.694D-02 0.206D-01-0.279D+00-0.207D+00 Coeff: 0.147D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=1.39D-03 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.332306691906865 Delta-E= -0.000005171058 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.332306691906865 IErMin= 8 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-03 0.403D-02-0.791D-02-0.236D-02 0.122D+00-0.490D+00 Coeff-Com: 0.234D+00 0.114D+01 Coeff: -0.897D-03 0.403D-02-0.791D-02-0.236D-02 0.122D+00-0.490D+00 Coeff: 0.234D+00 0.114D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=5.78D-04 DE=-5.17D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.332305463659168 Delta-E= -0.000001228248 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.332305463659168 IErMin= 9 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.635D-02 0.117D-01-0.905D-02-0.846D-02 0.692D-01 Coeff-Com: -0.277D+00-0.890D-01 0.131D+01 Coeff: 0.192D-02-0.635D-02 0.117D-01-0.905D-02-0.846D-02 0.692D-01 Coeff: -0.277D+00-0.890D-01 0.131D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=4.03D-04 DE=-1.23D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.332305173411214 Delta-E= -0.000000290248 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.332305173411214 IErMin=10 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-03 0.335D-02-0.879D-02 0.117D-01 0.250D-01-0.289D-01 Coeff-Com: -0.322D-01-0.149D+00 0.214D+00 0.966D+00 Coeff: -0.757D-03 0.335D-02-0.879D-02 0.117D-01 0.250D-01-0.289D-01 Coeff: -0.322D-01-0.149D+00 0.214D+00 0.966D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=5.60D-05 DE=-2.90D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.332305144462112 Delta-E= -0.000000028949 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.332305144462112 IErMin=11 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.578D-03 0.119D-02-0.396D-02-0.138D-02 0.745D-02 Coeff-Com: 0.156D-01 0.325D-01-0.121D+00-0.239D+00 0.131D+01 Coeff: 0.130D-03-0.578D-03 0.119D-02-0.396D-02-0.138D-02 0.745D-02 Coeff: 0.156D-01 0.325D-01-0.121D+00-0.239D+00 0.131D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.53D-05 DE=-2.89D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.332305140789799 Delta-E= -0.000000003672 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.332305140789799 IErMin=12 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-04-0.227D-03 0.528D-03 0.182D-03 0.320D-02-0.554D-02 Coeff-Com: -0.510D-02-0.169D-01 0.473D-01 0.119D+00-0.816D+00 0.167D+01 Coeff: 0.801D-04-0.227D-03 0.528D-03 0.182D-03 0.320D-02-0.554D-02 Coeff: -0.510D-02-0.169D-01 0.473D-01 0.119D+00-0.816D+00 0.167D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=9.57D-06 DE=-3.67D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.332305139956020 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.332305139956020 IErMin=13 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-04-0.358D-03 0.769D-03-0.969D-03-0.334D-03 0.121D-02 Coeff-Com: 0.119D-02 0.551D-02-0.162D-01-0.357D-01 0.274D+00-0.843D+00 Coeff-Com: 0.161D+01 Coeff: 0.962D-04-0.358D-03 0.769D-03-0.969D-03-0.334D-03 0.121D-02 Coeff: 0.119D-02 0.551D-02-0.162D-01-0.357D-01 0.274D+00-0.843D+00 Coeff: 0.161D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=4.36D-06 DE=-8.34D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.332305139821983 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 9.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.332305139821983 IErMin=14 ErrMin= 9.66D-08 ErrMax= 9.66D-08 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-06 0.248D-05-0.124D-04 0.121D-03-0.201D-03-0.939D-04 Coeff-Com: 0.141D-04-0.367D-03 0.113D-02 0.186D-02-0.167D-01 0.874D-01 Coeff-Com: -0.473D+00 0.140D+01 Coeff: 0.391D-06 0.248D-05-0.124D-04 0.121D-03-0.201D-03-0.939D-04 Coeff: 0.141D-04-0.367D-03 0.113D-02 0.186D-02-0.167D-01 0.874D-01 Coeff: -0.473D+00 0.140D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.52D-06 DE=-1.34D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.332305139807545 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.332305139807545 IErMin=15 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-05-0.169D-04 0.358D-04-0.943D-05 0.678D-05-0.624D-05 Coeff-Com: -0.166D-04 0.976D-04-0.308D-03 0.240D-03 0.440D-03 0.162D-02 Coeff-Com: 0.391D-01-0.430D+00 0.139D+01 Coeff: 0.469D-05-0.169D-04 0.358D-04-0.943D-05 0.678D-05-0.624D-05 Coeff: -0.166D-04 0.976D-04-0.308D-03 0.240D-03 0.440D-03 0.162D-02 Coeff: 0.391D-01-0.430D+00 0.139D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=4.96D-07 DE=-1.44D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.332305139804589 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.332305139804589 IErMin=16 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 2.30D-14 BMatP= 1.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-06 0.351D-05-0.763D-05-0.678D-06 0.950D-05-0.618D-05 Coeff-Com: -0.141D-05-0.398D-04 0.821D-04 0.131D-03-0.906D-03 0.282D-02 Coeff-Com: -0.121D-01 0.758D-01-0.476D+00 0.141D+01 Coeff: -0.925D-06 0.351D-05-0.763D-05-0.678D-06 0.950D-05-0.618D-05 Coeff: -0.141D-05-0.398D-04 0.821D-04 0.131D-03-0.906D-03 0.282D-02 Coeff: -0.121D-01 0.758D-01-0.476D+00 0.141D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=2.76D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.332305139802088 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.71D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.332305139802088 IErMin=17 ErrMin= 8.71D-09 ErrMax= 8.71D-09 EMaxC= 1.00D-01 BMatC= 3.81D-15 BMatP= 2.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.52D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.519D-06 0.329D-05-0.433D-05 0.904D-05-0.110D-04-0.411D-05 Coeff-Com: 0.387D-04 0.105D-03-0.672D-03 0.114D-02 0.264D-02-0.187D-01 Coeff-Com: 0.109D+00-0.604D+00 0.151D+01 Coeff: 0.519D-06 0.329D-05-0.433D-05 0.904D-05-0.110D-04-0.411D-05 Coeff: 0.387D-04 0.105D-03-0.672D-03 0.114D-02 0.264D-02-0.187D-01 Coeff: 0.109D+00-0.604D+00 0.151D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=1.63D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.05D-09 MaxDP=1.63D-07 DE=-2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.332305139802 A.U. after 18 cycles Convg = 0.5052D-08 -V/T = 1.0023 KE=-1.443459951633D+02 PE=-1.153804540361D+03 EE= 6.195840992160D+02 Leave Link 502 at Mon Nov 16 13:04:46 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 Mon Nov 16 13:04:46 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 Mon Nov 16 13:04:47 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 203.8073883679 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 Mon Nov 16 13:04:47 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 1.738D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 13:04:47 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:04:47 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= -230.909979969462 Leave Link 401 at Mon Nov 16 13:04:48 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 Mon Nov 16 13:04:49 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 -0.000069 CU -0.000120 UV -0.000072 TOTAL -230.570028 ITN= 1 MaxIt= 64 E= -230.5697668385 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5700580590 DE=-2.91D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5700741830 DE=-1.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5700659969 DE= 8.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5700591465 DE= 6.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5700540982 DE= 5.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5700513842 DE= 2.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5700496434 DE= 1.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5700487244 DE= 9.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5700481815 DE= 5.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5700479021 DE= 2.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5700477507 DE= 1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5700476791 DE= 7.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5700476464 DE= 3.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5700476356 DE= 1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5700476348 DE= 8.63D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5736992791 ( 1) 0.8580316 ( 14)-0.2470347 ( 5)-0.2230416 ( 13) 0.1669356 ( 4)-0.1520192 ( 11)-0.1433254 ( 47) 0.1093557 ( 52)-0.0863758 ( 17) 0.0759232 ( 30)-0.0689028 ( 69)-0.0664183 ( 101)-0.0662182 ( 28) 0.0635465 ( 41)-0.0545928 ( 73)-0.0520247 ( 37)-0.0498288 ( 9)-0.0472059 ( 67) 0.0427904 ( 58)-0.0392104 ( 125) 0.0375158 ( 59) 0.0360424 ( 57)-0.0342912 ( 32)-0.0342716 ( 80)-0.0337060 ( 49) 0.0333467 ( 88)-0.0330299 ( 24) 0.0305085 ( 65)-0.0297333 ( 29)-0.0296238 ( 91) 0.0265929 ( 55)-0.0258334 ( 3)-0.0246043 ( 12) 0.0240175 ( 162) 0.0231971 ( 63) 0.0231197 ( 112) 0.0228207 ( 160)-0.0227419 ( 123)-0.0225334 ( 115) 0.0213789 ( 158) 0.0213291 ( 40)-0.0212427 ( 71)-0.0210502 ( 60)-0.0205106 ( 25)-0.0202003 ( 146) 0.0201598 ( 144)-0.0195468 ( 137) 0.0193730 ( 35) 0.0189283 ( 139) 0.0179409 ( 34) 0.0174396 ( ( 2) EIGENVALUE -230.5700476385 ( 9) 0.8760439 ( 22) 0.2425084 ( 20) 0.1993148 ( 64)-0.1477547 ( 2) 0.1075418 ( 38)-0.1064323 ( 23)-0.0986274 ( 6)-0.0985091 ( 78) 0.0804619 ( 21) 0.0786013 ( 7)-0.0771263 ( 152)-0.0765849 ( 131)-0.0725779 ( 68) 0.0678011 ( 53)-0.0669691 ( 96) 0.0522357 ( 45)-0.0486564 ( 1) 0.0457579 ( 19) 0.0438367 ( 109) 0.0415653 ( 106)-0.0415642 ( 26) 0.0404262 ( 81) 0.0357108 ( 128) 0.0317572 ( 43)-0.0314627 ( 48)-0.0308029 ( 77)-0.0300062 ( 108)-0.0282413 ( 154) 0.0260805 ( 166)-0.0255432 ( 56)-0.0248349 ( 105) 0.0243380 ( 46) 0.0230632 ( 168)-0.0218651 ( 36) 0.0210019 ( 66) 0.0209446 ( 75)-0.0200253 ( 100)-0.0190398 ( 169) 0.0181970 ( 33)-0.0181286 ( 156) 0.0172712 ( 116)-0.0172627 ( 134) 0.0169615 ( 86)-0.0166544 ( 138)-0.0165389 ( 15) 0.0156120 ( 39) 0.0146758 ( 149) 0.0145867 ( 142)-0.0138684 ( 70) 0.0138311 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191861D+01 2 0.116397D-02 0.978841D+00 3 -0.184455D-02 -0.270369D-01 0.183236D+01 4 0.520176D-02 -0.355002D+00 0.364400D-01 0.139833D+00 5 -0.690075D-01 -0.109909D+00 0.412348D+00 -0.152780D-01 0.103676D+01 6 0.452101D-03 -0.104533D-01 -0.693440D-01 -0.464272D-03 -0.329404D-01 6 6 0.936011D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193838D+01 2 -0.116295D-02 0.183656D+01 3 0.184437D-02 0.270366D-01 0.174581D+01 4 -0.520210D-02 0.355002D+00 -0.364374D-01 0.151189D+00 5 0.690073D-01 0.109914D+00 -0.412348D+00 0.152774D-01 0.256676D+00 6 -0.451923D-03 0.104535D-01 0.693440D-01 0.463204D-03 0.329404D-01 6 6 0.713865D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192849D+01 2 0.506964D-06 0.140770D+01 3 -0.915034D-07 -0.142630D-06 0.178908D+01 4 -0.168162D-06 -0.549118D-07 0.131173D-05 0.145511D+00 5 -0.112491D-06 0.246294D-05 -0.420882D-07 -0.286962D-06 0.646719D+00 6 0.887586D-07 0.102229D-06 -0.470409D-08 -0.534368D-06 0.305131D-07 6 6 0.824938D-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 Mon Nov 16 13:10:03 2009, MaxMem= 104857600 cpu: 310.9 (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 Mon Nov 16 13:10:04 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 Mon Nov 16 13:10:04 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= -0.0036516 Derivative Coupling 0.0020979091 0.0036831626 0.0007901974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048122463 0.0064537153 -0.0043977825 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0250392929 -0.0451188442 -0.0265556180 0.0241207978 0.0196622496 0.0410711022 -0.0543675867 0.0332575297 -0.0306203788 -0.0477423421 0.0218007447 -0.0171885566 0.0004519545 0.0004052669 0.0008368628 0.0288480665 0.0264975933 0.0391879910 -0.0011393082 -0.0034307747 0.0035538191 0.0191392783 -0.0593596744 -0.0149276103 -0.0027722255 -0.0049848218 0.0056660714 0.0015119171 0.0011338529 0.0025839023 Unscaled Gradient Difference -0.0001300443 0.0058678169 -0.0273524218 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072641485 -0.0033171765 0.0049889443 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0231769261 0.0073466243 -0.0001247040 0.0052920820 0.0198716810 0.0012070113 0.0850975424 0.0460290677 0.0286278555 -0.0374989288 0.0238122613 0.0057044107 0.0004039938 -0.0001096038 0.0001065216 -0.0490767895 -0.0710337230 0.0807188355 0.0175326713 0.0201962278 0.0049121238 0.0176458349 -0.0453698694 -0.1082913599 -0.0079184016 -0.0049681487 0.0088642524 -0.0009068856 0.0016748424 0.0006385306 Gradient of iOther State 0.0007750287 -0.0052137067 0.0245455685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071861182 0.0029174001 -0.0055689690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0243477255 -0.0108180595 -0.0027985199 -0.0013910728 -0.0164190185 0.0039046742 -0.0855996123 -0.0394319364 -0.0298765815 0.0280100191 -0.0185747144 -0.0073872807 -0.0002583228 0.0000279046 0.0001492561 0.0479835735 0.0679514497 -0.0723597622 -0.0161607137 -0.0188601300 -0.0040877080 -0.0133648385 0.0357657357 0.1009864229 0.0072119983 0.0040933035 -0.0077504429 0.0012600967 -0.0014382282 0.0002433425 Gradient of iVec State. 0.0006449844 0.0006541102 -0.0028068533 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000780303 -0.0003997764 -0.0005800247 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011707995 -0.0034714353 -0.0029232239 0.0039010092 0.0034526625 0.0051116855 -0.0005020699 0.0065971313 -0.0012487260 -0.0094889097 0.0052375469 -0.0016828700 0.0001456710 -0.0000816991 0.0002557777 -0.0010932160 -0.0030822732 0.0083590733 0.0013719576 0.0013360978 0.0008244158 0.0042809965 -0.0096041337 -0.0073049371 -0.0007064033 -0.0008748452 0.0011138095 0.0003532112 0.0002366142 0.0008818731 The angle between DerCp and UGrDif has cos= 0.078 and it is: 1.493 rad or : 85.55 degrees. The length**2 of DerCp is:0.0215 and GrDif is:0.0430 But the length of DerCp is:0.1465 and GrDif is:0.2075 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1465) and UGrDif(L=0.2075) is 85.55 degs Angle of Force (L=0.0224) and UGrDif(L=0.2075) is 47.47 degs Angle of Force (L=0.0224) and DerCp (L=0.1465) is 40.26 degs Projected Gradient of iVec State. 0.0004241943 -0.0001421940 -0.0010596248 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001175028 -0.0008834236 -0.0004333668 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000147079 0.0009719908 -0.0000097182 0.0009074542 -0.0000305335 0.0005376506 -0.0002591773 -0.0001269294 0.0001819199 -0.0017520824 0.0012562308 -0.0001848842 0.0000691445 -0.0001186870 0.0001570850 -0.0009591005 -0.0012190518 -0.0013393334 0.0003212261 0.0003574876 0.0001063301 0.0010042310 -0.0000687285 0.0015878500 0.0001277146 0.0000035459 -0.0001002997 0.0002486062 0.0000002928 0.0005563916 Projected Ivec Gradient: RMS= 0.00038 MAX= 0.00175 Leave Link 1003 at Mon Nov 16 13:11:26 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.009604134 RMS 0.002046335 Leave Link 716 at Mon Nov 16 13:11:26 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 Mon Nov 16 13:11:27 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= 86.447043801 ECS= 2.213156069 EG= 0.230005494 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890205364 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 120.1746271985 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 Mon Nov 16 13:11:32 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 13:11:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:11:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 13:11:32 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=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= 0.211975759634385 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211975759634385 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-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=7.10D-04 MaxDP=4.48D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211565027730515 Delta-E= -0.000410731904 Rises=F Damp=F DIIS: error= 6.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211565027730515 IErMin= 2 ErrMin= 6.97D-04 ErrMax= 6.97D-04 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D+00 0.156D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=6.40D-04 MaxDP=3.76D-03 DE=-4.11D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211417680079393 Delta-E= -0.000147347651 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211417680079393 IErMin= 3 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.323D+00-0.105D+01 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.322D+00-0.105D+01 0.173D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=2.61D-03 DE=-1.47D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211365695166577 Delta-E= -0.000051984913 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211365695166577 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 2.68D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.503D+00 0.168D+01-0.331D+01 0.313D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.502D+00 0.168D+01-0.331D+01 0.313D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=7.06D-04 MaxDP=3.88D-03 DE=-5.20D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211312295870087 Delta-E= -0.000053399296 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211312295870087 IErMin= 5 ErrMin= 8.72D-05 ErrMax= 8.72D-05 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D+00-0.590D+00 0.141D+01-0.239D+01 0.240D+01 Coeff: 0.170D+00-0.590D+00 0.141D+01-0.239D+01 0.240D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=7.33D-04 MaxDP=3.99D-03 DE=-5.34D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211283894301815 Delta-E= -0.000028401568 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211283894301815 IErMin= 6 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-02-0.386D-01 0.688D-01 0.206D+00-0.887D+00 0.164D+01 Coeff: 0.962D-02-0.386D-01 0.688D-01 0.206D+00-0.887D+00 0.164D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=1.61D-03 DE=-2.84D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211280091991327 Delta-E= -0.000003802310 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211280091991327 IErMin= 7 ErrMin= 9.32D-06 ErrMax= 9.32D-06 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.541D-02 0.271D-01-0.118D+00 0.245D+00-0.543D+00 Coeff-Com: 0.139D+01 Coeff: 0.124D-02-0.541D-02 0.271D-01-0.118D+00 0.245D+00-0.543D+00 Coeff: 0.139D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=3.62D-04 DE=-3.80D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211279860142099 Delta-E= -0.000000231849 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211279860142099 IErMin= 8 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.138D-01-0.331D-01 0.650D-01-0.905D-01 0.154D+00 Coeff-Com: -0.536D+00 0.143D+01 Coeff: -0.406D-02 0.138D-01-0.331D-01 0.650D-01-0.905D-01 0.154D+00 Coeff: -0.536D+00 0.143D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=7.00D-05 DE=-2.32D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211279842686352 Delta-E= -0.000000017456 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211279842686352 IErMin= 9 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.135D-02 0.425D-02-0.147D-01 0.293D-01-0.600D-01 Coeff-Com: 0.190D+00-0.677D+00 0.153D+01 Coeff: 0.410D-03-0.135D-02 0.425D-02-0.147D-01 0.293D-01-0.600D-01 Coeff: 0.190D+00-0.677D+00 0.153D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=2.65D-05 DE=-1.75D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211279840546311 Delta-E= -0.000000002140 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211279840546311 IErMin=10 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-05 0.165D-04-0.281D-03 0.246D-02-0.541D-02 0.119D-01 Coeff-Com: -0.455D-01 0.188D+00-0.700D+00 0.155D+01 Coeff: -0.842D-05 0.165D-04-0.281D-03 0.246D-02-0.541D-02 0.119D-01 Coeff: -0.455D-01 0.188D+00-0.700D+00 0.155D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=9.18D-06 DE=-2.14D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211279840281492 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211279840281492 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.439D-03-0.958D-03 0.125D-02-0.113D-02 0.962D-03 Coeff-Com: -0.211D-02-0.274D-02 0.105D+00-0.571D+00 0.147D+01 Coeff: -0.130D-03 0.439D-03-0.958D-03 0.125D-02-0.113D-02 0.962D-03 Coeff: -0.211D-02-0.274D-02 0.105D+00-0.571D+00 0.147D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=2.88D-06 DE=-2.65D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211279840256680 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211279840256680 IErMin=12 ErrMin= 5.27D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-04-0.321D-03 0.709D-03-0.104D-02 0.112D-02-0.152D-02 Coeff-Com: 0.444D-02-0.111D-01-0.792D-02 0.198D+00-0.838D+00 0.166D+01 Coeff: 0.948D-04-0.321D-03 0.709D-03-0.104D-02 0.112D-02-0.152D-02 Coeff: 0.444D-02-0.111D-01-0.792D-02 0.198D+00-0.838D+00 0.166D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.33D-07 DE=-2.48D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211279840254463 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211279840254463 IErMin=13 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 1.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-04 0.124D-03-0.276D-03 0.417D-03-0.467D-03 0.702D-03 Coeff-Com: -0.212D-02 0.551D-02-0.903D-03-0.700D-01 0.346D+00-0.865D+00 Coeff-Com: 0.159D+01 Coeff: -0.365D-04 0.124D-03-0.276D-03 0.417D-03-0.467D-03 0.702D-03 Coeff: -0.212D-02 0.551D-02-0.903D-03-0.700D-01 0.346D+00-0.865D+00 Coeff: 0.159D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.52D-07 DE=-2.22D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211279840254306 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.64D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211279840254306 IErMin=14 ErrMin= 2.64D-09 ErrMax= 2.64D-09 EMaxC= 1.00D-01 BMatC= 4.74D-16 BMatP= 1.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.369D-04 0.827D-04-0.124D-03 0.133D-03-0.190D-03 Coeff-Com: 0.583D-03-0.145D-02-0.330D-03 0.222D-01-0.107D+00 0.278D+00 Coeff-Com: -0.653D+00 0.146D+01 Coeff: 0.109D-04-0.369D-04 0.827D-04-0.124D-03 0.133D-03-0.190D-03 Coeff: 0.583D-03-0.145D-02-0.330D-03 0.222D-01-0.107D+00 0.278D+00 Coeff: -0.653D+00 0.146D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=2.60D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.66D-09 MaxDP=2.60D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211279840254 A.U. after 15 cycles Convg = 0.3663D-08 -V/T = 1.0043 KE=-4.945092017784D+01 PE=-1.700168070791D+02 EE= 9.950437989861D+01 Leave Link 502 at Mon Nov 16 13:11:32 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 Mon Nov 16 13:11:32 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211279840254 ONIOM: gridpoint 2 method: high system: model energy: -230.570047638547 ONIOM: gridpoint 3 method: low system: real energy: 0.332305139802 ONIOM: extrapolated energy = -230.449022338999 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=0.1459) and UGrDif(L=0.2104) is 85.73 degs Angle of Force (L=0.0226) and UGrDif(L=0.2104) is 47.21 degs Angle of Force (L=0.0226) and DerCp (L=0.1459) is 40.41 degs Conical Intersection: SCoef= 0.03471190 EDif= -0.00365164 (' Scaled Projected Gradient of iVec State. ') 0.0003019259 0.0000405447 -0.0014520265 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002711169 -0.0007282939 -0.0001849411 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009502372 0.0010042105 -0.0000515377 0.0010603388 0.0006317523 0.0005282748 0.0027493306 0.0014224161 0.0012093568 -0.0029886177 0.0020520387 0.0000336351 0.0000825439 -0.0001229789 0.0001597253 -0.0026910260 -0.0037068615 0.0014014762 0.0009285535 0.0010597151 0.0002716672 0.0017054091 -0.0015473590 -0.0026898656 -0.0001424884 -0.0001619473 0.0001989912 0.0002153845 0.0000567631 0.0005752444 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:11:32 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 -0.000301926 -0.000040545 0.001452027 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 0.000271117 0.000728294 0.000184941 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000950237 -0.001004210 0.000051538 32 6 -0.001060339 -0.000631752 -0.000528275 33 6 -0.002749331 -0.001422416 -0.001209357 34 6 0.002988618 -0.002052039 -0.000033635 35 1 -0.000082544 0.000122979 -0.000159725 36 6 0.002691026 0.003706861 -0.001401476 37 1 -0.000928554 -0.001059715 -0.000271667 38 6 -0.001705409 0.001547359 0.002689866 39 1 0.000142488 0.000161947 -0.000198991 40 1 -0.000215385 -0.000056763 -0.000575244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706861 RMS 0.000757199 Leave Link 716 at Mon Nov 16 13:11:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310801 RMS 0.000502280 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 21 22 23 24 Eigenvalues --- 0.00486 0.00529 0.00544 0.00570 0.00744 Eigenvalues --- 0.00827 0.01107 0.01366 0.01523 0.01631 Eigenvalues --- 0.01852 0.02060 0.02160 0.02246 0.02457 Eigenvalues --- 0.02832 0.03246 0.03406 0.03474 0.03632 Eigenvalues --- 0.03872 0.03953 0.04103 0.04368 0.04721 Eigenvalues --- 0.04793 0.04894 0.04944 0.04994 0.05028 Eigenvalues --- 0.05118 0.05523 0.05555 0.05965 0.06558 Eigenvalues --- 0.07024 0.07234 0.07495 0.07609 0.07776 Eigenvalues --- 0.08079 0.08179 0.08197 0.08203 0.08254 Eigenvalues --- 0.08313 0.08563 0.09066 0.09330 0.09523 Eigenvalues --- 0.10584 0.11796 0.11829 0.12111 0.12138 Eigenvalues --- 0.12544 0.12601 0.13154 0.13533 0.15177 Eigenvalues --- 0.15865 0.15938 0.16010 0.16591 0.18147 Eigenvalues --- 0.20884 0.21381 0.21890 0.21927 0.22483 Eigenvalues --- 0.23506 0.24437 0.25919 0.27672 0.29493 Eigenvalues --- 0.29886 0.30231 0.30249 0.30488 0.30543 Eigenvalues --- 0.30620 0.30704 0.30815 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.34454 0.34828 0.35243 Eigenvalues --- 0.36482 0.36490 0.36529 0.36646 0.40607 Eigenvalues --- 0.42514 0.46109 0.61936 1.075191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 75.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00991736 RMS(Int)= 0.00004701 Iteration 2 RMS(Cart)= 0.00007070 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 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 2.12392 R2 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 R3 2.88629 0.00020 0.00000 -0.00078 -0.00080 2.88550 R4 2.81102 -0.00001 0.00000 0.00026 0.00027 2.81129 R5 2.12042 0.00000 0.00000 0.00000 0.00000 2.12041 R6 2.12134 0.00000 0.00000 0.00000 0.00000 2.12135 R7 2.92274 0.00028 0.00000 -0.00044 -0.00046 2.92228 R8 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 R9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 R10 2.91050 0.00008 0.00000 -0.00062 -0.00063 2.90987 R11 2.11311 -0.00039 0.00000 0.00041 0.00044 2.11355 R12 2.11951 0.00000 0.00000 0.00000 0.00000 2.11951 R13 2.87131 0.00002 0.00000 0.00010 0.00011 2.87142 R14 2.92031 -0.00047 0.00000 0.00288 0.00292 2.92323 R15 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12074 0.00000 0.00000 0.00000 0.00000 2.12074 R17 2.89059 0.00011 0.00000 -0.00003 -0.00004 2.89055 R18 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 R19 2.11954 0.00000 0.00000 0.00001 0.00001 2.11955 R20 2.88706 0.00021 0.00000 -0.00006 -0.00007 2.88699 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 R23 2.88231 0.00013 0.00000 0.00006 0.00004 2.88235 R24 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R25 2.12098 0.00000 0.00000 0.00000 0.00000 2.12099 R26 2.89193 0.00020 0.00000 -0.00016 -0.00017 2.89177 R27 2.12035 0.00000 0.00000 0.00000 0.00000 2.12035 R28 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 R29 2.88403 0.00007 0.00000 -0.00032 -0.00033 2.88370 R30 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 R31 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 R32 2.80210 0.00015 0.00000 0.00067 0.00068 2.80278 R33 2.63406 -0.00035 0.00000 0.00037 0.00038 2.63444 R34 2.77169 0.00135 0.00000 0.00294 0.00294 2.77463 R35 2.63862 -0.00191 0.00000 0.00048 0.00048 2.63910 R36 2.02952 -0.00013 0.00000 -0.00014 -0.00014 2.02938 R37 2.74833 -0.00032 0.00000 0.00150 0.00150 2.74984 R38 2.03550 -0.00019 0.00000 -0.00008 -0.00008 2.03542 R39 2.76518 0.00306 0.00000 0.00320 0.00319 2.76837 R40 2.02944 -0.00001 0.00000 -0.00008 -0.00008 2.02936 R41 2.74581 0.00049 0.00000 0.00486 0.00487 2.75068 R42 2.03221 0.00010 0.00000 0.00028 0.00028 2.03249 A1 1.89900 -0.00006 0.00000 0.00073 0.00073 1.89973 A2 1.86629 -0.00003 0.00000 -0.00053 -0.00051 1.86577 A3 1.89450 0.00016 0.00000 0.00160 0.00160 1.89611 A4 2.03542 0.00027 0.00000 0.00133 0.00132 2.03674 A5 2.03604 0.00009 0.00000 -0.00032 -0.00031 2.03573 A6 1.71880 -0.00045 0.00000 -0.00299 -0.00302 1.71579 A7 1.88837 0.00003 0.00000 0.00012 0.00011 1.88848 A8 1.94322 0.00005 0.00000 0.00044 0.00045 1.94367 A9 1.87429 -0.00014 0.00000 -0.00147 -0.00149 1.87280 A10 1.89140 -0.00002 0.00000 0.00042 0.00042 1.89182 A11 1.90888 0.00009 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-0.53078 D45 1.64913 0.00005 0.00000 -0.00552 -0.00552 1.64361 D46 -0.44758 -0.00001 0.00000 -0.00401 -0.00401 -0.45159 D47 1.57506 0.00003 0.00000 -0.00465 -0.00465 1.57041 D48 -2.53272 0.00001 0.00000 -0.00567 -0.00566 -2.53839 D49 1.59034 0.00008 0.00000 -0.00401 -0.00401 1.58633 D50 -2.67021 0.00012 0.00000 -0.00465 -0.00465 -2.67486 D51 -0.49480 0.00010 0.00000 -0.00567 -0.00567 -0.50047 D52 -0.49482 0.00017 0.00000 0.00321 0.00322 -0.49160 D53 1.51508 0.00012 0.00000 0.00415 0.00415 1.51923 D54 -2.63342 0.00026 0.00000 0.00388 0.00389 -2.62954 D55 -2.58756 0.00007 0.00000 0.00163 0.00163 -2.58593 D56 -0.57766 0.00002 0.00000 0.00256 0.00256 -0.57510 D57 1.55702 0.00016 0.00000 0.00230 0.00230 1.55932 D58 1.66274 0.00003 0.00000 0.00232 0.00232 1.66506 D59 -2.61055 -0.00002 0.00000 0.00325 0.00325 -2.60730 D60 -0.47587 0.00012 0.00000 0.00298 0.00299 -0.47288 D61 -1.03590 0.00004 0.00000 0.00239 0.00239 -1.03351 D62 1.00953 0.00003 0.00000 0.00169 0.00169 1.01122 D63 3.11614 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0.60782 -0.00006 0.00000 -0.00274 -0.00274 0.60508 D83 2.72128 0.00006 0.00000 -0.00320 -0.00319 2.71809 D84 -1.50150 0.00008 0.00000 -0.00242 -0.00241 -1.50390 D85 -1.43251 -0.00004 0.00000 -0.00269 -0.00269 -1.43520 D86 0.68096 0.00008 0.00000 -0.00314 -0.00314 0.67781 D87 2.74136 0.00009 0.00000 -0.00236 -0.00236 2.73901 D88 1.19435 -0.00020 0.00000 -0.01852 -0.01851 1.17584 D89 -2.03072 -0.00021 0.00000 -0.00422 -0.00421 -2.03494 D90 -0.89944 0.00003 0.00000 -0.01717 -0.01717 -0.91661 D91 2.15867 0.00001 0.00000 -0.00288 -0.00287 2.15580 D92 -3.04377 -0.00013 0.00000 -0.01659 -0.01659 -3.06036 D93 0.01434 -0.00014 0.00000 -0.00230 -0.00229 0.01205 D94 2.94234 -0.00081 0.00000 0.00952 0.00953 2.95187 D95 -0.13495 0.00000 0.00000 0.01001 0.01002 -0.12493 D96 -0.11978 -0.00076 0.00000 -0.00399 -0.00400 -0.12378 D97 3.08611 0.00004 0.00000 -0.00351 -0.00351 3.08260 D98 2.49131 -0.00193 0.00000 -0.01277 -0.01274 2.47857 D99 -0.54540 -0.00110 0.00000 -0.02304 -0.02302 -0.56841 D100 -0.72776 -0.00194 0.00000 0.00068 0.00067 -0.72708 D101 2.51872 -0.00111 0.00000 -0.00960 -0.00960 2.50912 D102 0.12042 0.00080 0.00000 0.00316 0.00316 0.12358 D103 -2.95260 0.00103 0.00000 0.00414 0.00414 -2.94845 D104 -3.08556 0.00000 0.00000 0.00269 0.00269 -3.08287 D105 0.12461 0.00023 0.00000 0.00367 0.00367 0.12829 D106 1.24567 0.00184 0.00000 0.00161 0.00164 1.24731 D107 -2.93242 0.00015 0.00000 -0.00190 -0.00190 -2.93431 D108 -2.00152 0.00102 0.00000 0.01199 0.01201 -1.98951 D109 0.10357 -0.00067 0.00000 0.00847 0.00848 0.11204 D110 -2.53509 0.00097 0.00000 0.01052 0.01052 -2.52457 D111 0.72886 0.00131 0.00000 -0.00061 -0.00060 0.72826 D112 0.54007 0.00074 0.00000 0.00957 0.00957 0.54965 D113 -2.47916 0.00108 0.00000 -0.00156 -0.00155 -2.48071 D114 2.01676 -0.00110 0.00000 -0.01220 -0.01220 2.00456 D115 -1.24829 -0.00139 0.00000 -0.00090 -0.00091 -1.24921 D116 -0.07997 -0.00003 0.00000 -0.01420 -0.01420 -0.09417 D117 2.93816 -0.00032 0.00000 -0.00290 -0.00291 2.93525 Item Value Threshold Converged? Maximum Force 0.003311 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.041520 0.001800 NO RMS Displacement 0.009918 0.001200 NO Predicted change in Energy=-6.562927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 13:11:34 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 -0.309716 1.984419 2.103777 2 1 0 -0.509013 0.879798 2.161358 3 1 0 -0.989675 2.514510 2.826360 4 6 0 -0.427794 2.380772 0.633912 5 1 0 -0.621681 3.484799 0.583086 6 1 0 -1.280080 1.848076 0.133911 7 6 0 0.929002 2.065767 -0.037839 8 1 0 1.334897 1.146627 0.462947 9 1 0 0.748347 1.790313 -1.109963 10 6 0 2.044566 3.124167 0.042145 11 1 0 2.159727 3.543766 1.072481 12 1 0 1.825270 3.991481 -0.634354 13 6 0 3.430803 2.568620 -0.238143 14 1 0 3.665738 2.725475 -1.323396 15 1 0 3.468342 1.462368 -0.053113 16 6 0 4.490184 3.250569 0.629252 17 1 0 5.446607 3.320776 0.047752 18 1 0 4.180844 4.306100 0.848765 19 6 0 4.767222 2.466072 1.910565 20 1 0 3.844770 1.891427 2.200127 21 1 0 5.556673 1.701919 1.683889 22 6 0 5.212697 3.278516 3.122154 23 1 0 6.158451 3.835766 2.891249 24 1 0 4.422973 4.043647 3.347199 25 6 0 5.425809 2.386585 4.347197 26 1 0 5.872747 1.420921 3.991228 27 1 0 6.144504 2.841482 5.079834 28 6 0 4.102785 2.035861 5.021910 29 1 0 4.162102 1.046840 5.553628 30 1 0 3.826674 2.835477 5.762388 31 6 0 3.157515 2.018317 3.879131 32 6 0 3.203320 1.069012 2.859231 33 6 0 2.045837 2.974880 3.808585 34 6 0 2.079025 1.105947 2.031613 35 1 0 3.989935 0.344746 2.759516 36 6 0 1.651629 3.554770 2.533520 37 1 0 1.580751 3.311488 4.719918 38 6 0 1.150614 2.213465 2.271518 39 1 0 1.852230 0.349172 1.304218 40 1 0 0.972764 4.388867 2.518457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123932 0.000000 3 H 1.124929 1.829084 0.000000 4 C 1.526939 2.143038 2.267250 0.000000 5 H 2.158927 3.047896 2.471671 1.122075 0.000000 6 H 2.200130 2.375426 2.788862 1.122568 1.820469 7 C 2.475391 2.882859 3.476540 1.546406 2.191762 8 H 2.469610 2.521072 3.586149 2.158570 3.051177 9 H 3.388997 3.620985 4.363464 2.184731 2.759470 10 C 3.330465 4.006123 4.162949 2.648657 2.744366 11 H 3.097303 3.924863 3.748892 2.870568 2.824751 12 H 4.010465 4.790350 4.699138 3.046174 2.779651 13 C 4.451670 4.912421 5.379102 3.960371 4.235143 14 H 5.300841 5.742698 6.240020 4.550481 4.753232 15 H 4.381602 4.589403 5.410387 4.061446 4.606872 16 C 5.178456 5.741069 5.949615 4.994304 5.117437 17 H 6.256864 6.774593 7.056660 5.977941 6.094064 18 H 5.208684 5.954595 5.818500 4.999259 4.879485 19 C 5.103393 5.515236 5.829485 5.350263 5.642720 20 H 4.156644 4.469936 4.914495 4.576821 5.010274 21 H 5.888178 6.139740 6.694791 6.113685 6.523994 22 C 5.762710 6.278132 6.256246 6.229962 6.366270 23 H 6.773831 7.329772 7.269500 7.112749 7.170843 24 H 5.308942 5.978348 5.648566 5.801467 5.779374 25 C 6.171784 6.501570 6.594525 6.932041 7.207409 26 H 6.488671 6.660939 7.045970 7.203451 7.619228 27 H 7.158801 7.525623 7.488763 7.948181 8.149593 28 C 5.290398 5.548687 5.566211 6.316616 6.642527 29 H 5.725179 5.775355 6.011061 6.859310 7.316729 30 H 5.587437 5.965759 5.649823 6.678961 6.858182 31 C 3.895474 4.205995 4.307403 4.849459 5.224634 32 C 3.708113 3.782095 4.435285 4.456203 5.064336 33 C 3.071809 3.691881 3.223514 4.068214 4.216576 34 C 2.546174 2.601138 3.468803 3.140524 3.879560 35 H 4.648174 4.569968 5.432206 5.308477 5.988638 36 C 2.549031 3.458664 2.853837 3.051357 2.996169 37 H 3.489867 4.102007 3.290566 4.647142 4.689789 38 C 1.487670 2.131939 2.231438 2.280596 2.758283 39 H 2.826188 2.567435 3.883559 3.126535 4.058624 40 H 2.756462 3.825800 2.731151 3.089582 2.665569 6 7 8 9 10 6 H 0.000000 7 C 2.226416 0.000000 8 H 2.727343 1.122656 0.000000 9 H 2.380142 1.121588 1.797893 0.000000 10 C 3.562316 1.539835 2.142748 2.187854 0.000000 11 H 3.948234 2.220806 2.607327 3.135228 1.118444 12 H 3.850664 2.206242 3.088321 2.496219 1.121595 13 C 4.780170 2.559687 2.628006 2.925988 1.519489 14 H 5.230171 3.094769 3.334157 3.071034 2.156817 15 H 4.767731 2.610090 2.217566 2.936469 2.190386 16 C 5.958884 3.811927 3.796059 4.377049 2.518277 17 H 6.886551 4.689470 4.669633 5.075063 3.407722 18 H 6.031135 4.047177 4.269723 4.684851 2.571242 19 C 6.333110 4.323016 3.951885 5.072633 3.367037 20 H 5.525868 3.679755 3.141971 4.533735 3.068757 21 H 7.011775 4.950967 4.429723 5.561782 4.129529 22 C 7.289164 5.459521 5.162719 6.328980 4.421237 23 H 8.178360 6.249768 6.032810 7.032980 5.054485 24 H 6.904387 5.251507 5.123265 6.200539 4.174403 25 C 7.937929 6.289097 5.775851 7.212128 5.523613 26 H 8.137831 6.410135 5.754658 7.240033 5.757714 27 H 8.976272 7.348046 6.878990 8.278711 6.501362 28 C 7.273448 5.972844 5.407040 6.993741 5.497157 29 H 7.722219 6.538781 5.823923 7.523957 6.259049 30 H 7.663788 6.529287 6.094689 7.602478 5.998369 31 C 5.809294 4.506792 3.968890 5.545009 4.145361 32 C 5.304261 3.815634 3.039606 4.722464 3.674554 33 C 5.082779 4.107163 3.878304 5.222910 3.769397 34 C 3.928819 2.554690 1.736690 3.479735 2.834146 35 H 6.076748 4.489591 3.600898 5.250755 4.346694 36 C 4.155219 3.057975 3.191668 4.147794 2.558665 37 H 5.599767 4.961134 4.782141 6.082301 4.704441 38 C 3.257476 2.324663 2.107851 3.431515 2.568780 39 H 3.664383 2.366467 1.269372 3.020549 3.054573 40 H 4.149335 3.454470 3.855954 4.468588 2.979990 11 12 13 14 15 11 H 0.000000 12 H 1.795995 0.000000 13 C 2.069850 2.181571 0.000000 14 H 2.945827 2.337706 1.121415 0.000000 15 H 2.704007 3.071472 1.122248 1.802227 0.000000 16 C 2.390282 3.040956 1.529613 2.183636 2.169665 17 H 3.450126 3.745557 2.170470 2.325064 2.716135 18 H 2.171662 2.801313 2.182376 2.735323 3.067223 19 C 2.943270 4.178345 2.532485 3.426232 2.559404 20 H 2.615564 4.064835 2.564199 3.625314 2.324410 21 H 3.912219 4.953757 2.994111 3.696899 2.726846 22 C 3.686752 5.108261 3.869198 4.739394 4.052591 23 H 4.402609 5.588432 4.340370 5.020916 4.641010 24 H 3.247538 4.754318 4.001847 4.911765 4.374522 25 C 4.767611 6.352591 5.003851 5.947127 4.903936 26 H 5.178037 6.662271 5.016760 5.900676 4.705271 27 H 5.694780 7.254668 5.976579 6.867247 5.950710 28 C 4.652659 6.403502 5.329498 6.397615 5.146579 29 H 5.506797 7.240360 6.032846 7.096313 5.664761 30 H 5.027485 6.801490 6.019493 7.088464 5.986141 31 C 3.346618 5.102920 4.162867 5.274907 3.983495 32 C 3.225828 4.758674 3.448811 4.522396 2.950714 33 C 2.796938 4.563094 4.296415 5.387347 4.384510 34 C 2.620955 3.936760 3.019687 4.049273 2.530478 35 H 4.053329 5.431648 3.774150 4.737420 3.071160 36 C 1.546906 3.202544 3.438032 4.429465 3.790681 37 H 3.700400 5.402814 5.343867 6.419675 5.455646 38 C 2.055651 3.472837 3.409369 4.417172 3.367480 39 H 3.217714 4.126161 3.129972 3.979948 2.386079 40 H 2.052784 3.290121 4.117535 4.977832 4.626584 16 17 18 19 20 16 C 0.000000 17 H 1.121524 0.000000 18 H 1.121616 1.792942 0.000000 19 C 1.527727 2.159202 2.203851 0.000000 20 H 2.175195 3.040006 2.787431 1.124714 0.000000 21 H 2.155916 2.304290 3.061388 1.121849 1.798062 22 C 2.595644 3.083577 2.699805 1.525274 2.155313 23 H 2.870924 2.976140 2.881647 2.184792 3.100197 24 H 2.832089 3.529407 2.523823 2.161288 2.506421 25 C 3.930010 4.399814 4.180132 2.525317 2.711969 26 H 4.069641 4.397959 4.589322 2.577535 2.746290 27 H 4.765691 5.102806 4.889071 3.475931 3.805797 28 C 4.573952 5.310283 4.751339 3.210455 2.837233 29 H 5.404955 6.093883 5.723536 3.956299 3.472751 30 H 5.192459 5.959593 5.141192 3.982163 3.685276 31 C 3.722387 4.649280 3.932464 2.582033 1.818647 32 C 3.374614 4.243488 3.933989 2.301638 1.233793 33 C 4.019825 5.082198 3.884706 3.356680 2.645216 34 C 3.518481 4.492413 4.007213 3.015128 1.939905 35 H 3.637593 4.281625 4.402243 2.413487 1.651124 36 C 3.431642 4.542648 3.130467 3.358609 2.772675 37 H 5.020166 6.064162 4.768182 4.331372 3.673106 38 C 3.863334 4.962542 3.947866 3.643344 2.714274 39 H 3.979006 4.829977 4.613801 3.653232 2.674214 40 H 4.151754 5.221156 3.617527 4.297043 3.819288 21 22 23 24 25 21 H 0.000000 22 C 2.161617 0.000000 23 H 2.524512 1.121737 0.000000 24 H 3.087971 1.122378 1.806374 0.000000 25 C 2.753017 1.530257 2.180979 2.179801 0.000000 26 H 2.345779 2.154441 2.668905 3.065177 1.122040 27 H 3.629958 2.211735 2.403892 2.722296 1.122591 28 C 3.656186 2.526889 3.464842 2.634081 1.525987 29 H 4.165194 3.463552 4.341863 3.730581 2.201670 30 H 4.572965 3.014660 3.831605 2.765571 2.182087 31 C 3.267286 2.526834 3.644811 2.446691 2.345180 32 C 2.705601 2.998105 4.048302 3.251788 2.981527 33 C 4.296596 3.254594 4.300723 2.646869 3.472810 34 C 3.545438 3.966010 4.983232 3.981826 4.266489 35 H 2.335286 3.199009 4.111816 3.770247 2.958305 36 C 4.405031 3.619946 4.529721 2.929406 4.347242 37 H 5.255107 3.967993 4.957240 3.240161 3.972259 38 C 4.474410 4.284674 5.300411 3.900639 4.755597 39 H 3.961941 4.814425 5.763553 4.942836 5.116760 40 H 5.378514 4.424291 5.228407 3.565099 5.213735 26 27 28 29 30 26 H 0.000000 27 H 1.810224 0.000000 28 C 2.138509 2.195677 0.000000 29 H 2.346772 2.715721 1.124458 0.000000 30 H 3.053586 2.416247 1.124246 1.831751 0.000000 31 C 2.782434 3.322860 1.483169 2.181033 2.159209 32 C 2.920805 4.089412 2.533972 2.859988 3.455038 33 C 4.134415 4.293360 2.566116 3.352774 2.647293 34 C 4.281545 5.369530 3.728569 4.092346 4.468135 35 H 2.494042 4.032336 2.826841 2.886112 3.904821 36 C 4.949350 5.213292 3.808850 4.659747 3.959014 37 H 4.746205 4.601987 2.842372 3.533705 2.521409 38 C 5.087639 5.763678 4.038751 4.604597 4.442338 39 H 4.953102 6.236225 4.661668 4.886689 5.473154 40 H 5.915031 5.975110 4.647681 5.527502 4.591395 31 32 33 34 35 31 C 0.000000 32 C 1.394086 0.000000 33 C 1.468270 2.423505 0.000000 34 C 2.325700 1.396551 2.579078 0.000000 35 H 2.178830 1.073903 3.434773 2.181937 0.000000 36 C 2.537527 2.948360 1.455150 2.536003 3.977814 37 H 2.205764 3.335204 1.077097 3.512787 4.295218 38 C 2.578788 2.422557 1.934877 1.464957 3.433947 39 H 3.334664 2.182127 3.633686 1.073893 2.586058 40 H 3.499153 4.014093 2.194373 3.498341 5.051370 36 37 38 39 40 36 C 0.000000 37 H 2.201033 0.000000 38 C 1.455596 2.717597 0.000000 39 H 3.439081 4.529461 2.214390 0.000000 40 H 1.075547 2.525237 2.196584 4.308940 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): 0.9467055 0.4895021 0.3802496 Leave Link 202 at Mon Nov 16 13:11:35 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 Mon Nov 16 13:11:35 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= 584.251621332 ECS= 6.679636616 EG= 0.773014089 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 591.704272036 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 679.1441235450 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 Mon Nov 16 13:11:35 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 Mon Nov 16 13:11:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:11:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Mon Nov 16 13:11:35 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= 0.342057241070393 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.342057241070393 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-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=2.59D-04 MaxDP=3.19D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.341560910832186 Delta-E= -0.000496330238 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.341560910832186 IErMin= 2 ErrMin= 4.86D-04 ErrMax= 4.86D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.543D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D+00 0.154D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=2.33D-03 DE=-4.96D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.341433899684716 Delta-E= -0.000127011147 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.341433899684716 IErMin= 3 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.232D+00-0.796D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.232D+00-0.796D+00 0.156D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=7.42D-04 DE=-1.27D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.341423192880484 Delta-E= -0.000010706804 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.341423192880484 IErMin= 4 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.414D+00-0.974D+00 0.168D+01 Coeff: -0.116D+00 0.414D+00-0.974D+00 0.168D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=3.17D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.341421436102905 Delta-E= -0.000001756778 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.341421436102905 IErMin= 5 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.282D-02 0.493D-01-0.544D+00 0.149D+01 Coeff: -0.252D-02 0.282D-02 0.493D-01-0.544D+00 0.149D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.06D-04 DE=-1.76D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.341420846202141 Delta-E= -0.000000589901 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.341420846202141 IErMin= 6 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.690D-01 0.143D+00-0.838D-01-0.708D+00 0.170D+01 Coeff: 0.200D-01-0.690D-01 0.143D+00-0.838D-01-0.708D+00 0.170D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.75D-04 DE=-5.90D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.341420556605272 Delta-E= -0.000000289597 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.341420556605272 IErMin= 7 ErrMin= 7.61D-06 ErrMax= 7.61D-06 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.218D-01-0.479D-01 0.925D-01-0.255D-01-0.649D+00 Coeff-Com: 0.161D+01 Coeff: -0.639D-02 0.218D-01-0.479D-01 0.925D-01-0.255D-01-0.649D+00 Coeff: 0.161D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.47D-04 DE=-2.90D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.341420419031238 Delta-E= -0.000000137574 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.341420419031238 IErMin= 8 ErrMin= 5.38D-06 ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 5.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.575D-02-0.151D-01 0.270D-01 0.234D-01-0.155D+00 Coeff-Com: -0.369D+00 0.148D+01 Coeff: -0.162D-02 0.575D-02-0.151D-01 0.270D-01 0.234D-01-0.155D+00 Coeff: -0.369D+00 0.148D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=1.18D-04 DE=-1.38D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.341420343511118 Delta-E= -0.000000075520 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.341420343511118 IErMin= 9 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.474D-02-0.121D-01 0.249D-01-0.712D-02 0.371D-01 Coeff-Com: -0.268D+00-0.385D+00 0.161D+01 Coeff: -0.142D-02 0.474D-02-0.121D-01 0.249D-01-0.712D-02 0.371D-01 Coeff: -0.268D+00-0.385D+00 0.161D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=1.12D-04 DE=-7.55D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.341420295433750 Delta-E= -0.000000048077 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.341420295433750 IErMin=10 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.606D-02-0.140D-01 0.257D-01-0.230D-01 0.445D-01 Coeff-Com: -0.269D-01-0.247D+00-0.158D+00 0.139D+01 Coeff: -0.173D-02 0.606D-02-0.140D-01 0.257D-01-0.230D-01 0.445D-01 Coeff: -0.269D-01-0.247D+00-0.158D+00 0.139D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.35D-05 DE=-4.81D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.341420275575615 Delta-E= -0.000000019858 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.341420275575615 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 9.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-03 0.230D-02-0.471D-02 0.596D-02 0.106D-02-0.103D-02 Coeff-Com: 0.124D-02-0.101D-01-0.215D+00-0.144D+00 0.136D+01 Coeff: -0.658D-03 0.230D-02-0.471D-02 0.596D-02 0.106D-02-0.103D-02 Coeff: 0.124D-02-0.101D-01-0.215D+00-0.144D+00 0.136D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=5.33D-05 DE=-1.99D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.341420268306820 Delta-E= -0.000000007269 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.341420268306820 IErMin=12 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-04 0.185D-03-0.859D-03 0.335D-02-0.674D-02-0.370D-03 Coeff-Com: 0.899D-02 0.167D-01 0.228D-01-0.295D+00 0.647D-01 0.119D+01 Coeff: -0.610D-04 0.185D-03-0.859D-03 0.335D-02-0.674D-02-0.370D-03 Coeff: 0.899D-02 0.167D-01 0.228D-01-0.295D+00 0.647D-01 0.119D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.19D-05 DE=-7.27D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.341420266871296 Delta-E= -0.000000001436 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.341420266871296 IErMin=13 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-04 0.323D-03-0.644D-03 0.123D-02-0.248D-02 0.733D-03 Coeff-Com: 0.407D-02-0.214D-02 0.471D-02 0.302D-01-0.156D+00-0.130D+00 Coeff-Com: 0.125D+01 Coeff: -0.961D-04 0.323D-03-0.644D-03 0.123D-02-0.248D-02 0.733D-03 Coeff: 0.407D-02-0.214D-02 0.471D-02 0.302D-01-0.156D+00-0.130D+00 Coeff: 0.125D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=8.45D-06 DE=-1.44D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.341420266693945 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 9.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.341420266693945 IErMin=14 ErrMin= 9.35D-08 ErrMax= 9.35D-08 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04-0.749D-04 0.108D-03-0.741D-04-0.233D-03 0.436D-03 Coeff-Com: -0.225D-02 0.253D-02 0.882D-02-0.151D-01 0.148D-01-0.427D-01 Coeff-Com: -0.127D+00 0.116D+01 Coeff: 0.228D-04-0.749D-04 0.108D-03-0.741D-04-0.233D-03 0.436D-03 Coeff: -0.225D-02 0.253D-02 0.882D-02-0.151D-01 0.148D-01-0.427D-01 Coeff: -0.127D+00 0.116D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.47D-06 DE=-1.77D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.341420266682007 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.341420266682007 IErMin=15 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 2.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.704D-04-0.148D-03 0.254D-03-0.263D-03-0.170D-03 Coeff-Com: 0.246D-03 0.227D-03-0.143D-02 0.389D-02-0.261D-02 0.101D-01 Coeff-Com: -0.139D-02-0.291D+00 0.128D+01 Coeff: -0.207D-04 0.704D-04-0.148D-03 0.254D-03-0.263D-03-0.170D-03 Coeff: 0.246D-03 0.227D-03-0.143D-02 0.389D-02-0.261D-02 0.101D-01 Coeff: -0.139D-02-0.291D+00 0.128D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.95D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.341420266680416 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.341420266680416 IErMin=16 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 2.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-06 0.159D-05-0.118D-04 0.479D-04-0.100D-03 0.213D-03 Coeff-Com: -0.271D-03 0.108D-03 0.103D-02-0.214D-02 0.144D-02-0.437D-02 Coeff-Com: -0.295D-02 0.115D+00-0.695D+00 0.159D+01 Coeff: -0.161D-06 0.159D-05-0.118D-04 0.479D-04-0.100D-03 0.213D-03 Coeff: -0.271D-03 0.108D-03 0.103D-02-0.214D-02 0.144D-02-0.437D-02 Coeff: -0.295D-02 0.115D+00-0.695D+00 0.159D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.92D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.341420266680188 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.14D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.341420266680188 IErMin=17 ErrMin= 6.14D-09 ErrMax= 6.14D-09 EMaxC= 1.00D-01 BMatC= 3.90D-15 BMatP= 2.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.57D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.57D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.397D-07 0.136D-04-0.643D-04 0.756D-04-0.298D-04 0.274D-04 Coeff-Com: -0.446D-03 0.845D-03-0.734D-03 0.177D-02 0.818D-03-0.469D-01 Coeff-Com: 0.299D+00-0.967D+00 0.171D+01 Coeff: 0.397D-07 0.136D-04-0.643D-04 0.756D-04-0.298D-04 0.274D-04 Coeff: -0.446D-03 0.845D-03-0.734D-03 0.177D-02 0.818D-03-0.469D-01 Coeff: 0.299D+00-0.967D+00 0.171D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=9.25D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=5.71D-09 MaxDP=9.25D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.341420266680 A.U. after 18 cycles Convg = 0.5711D-08 -V/T = 1.0024 KE=-1.443551349325D+02 PE=-1.154267593333D+03 EE= 6.198200249873D+02 Leave Link 502 at Mon Nov 16 13:11:35 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 Mon Nov 16 13:11:36 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 13:11:36 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 203.6975367884 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 Mon Nov 16 13:11:36 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 1.743D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 13:11:36 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:11:36 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= -230.907994390937 Leave Link 401 at Mon Nov 16 13:11:37 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 Mon Nov 16 13:11:39 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 -0.000059 CU -0.000054 UV -0.000065 TOTAL -230.569895 ITN= 1 MaxIt= 64 E= -230.5697172730 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5699861816 DE=-2.69D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5700532379 DE=-6.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5700757230 DE=-2.25D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5700860809 DE=-1.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5700906356 DE=-4.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5700928778 DE=-2.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5700938838 DE=-1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5700943490 DE=-4.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5700945264 DE=-1.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5700945795 DE=-5.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5700945731 DE= 6.42D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5719210241 ( 1) 0.8266985 ( 14)-0.2395493 ( 9)-0.2341021 ( 5)-0.2171368 ( 13) 0.1617791 ( 4)-0.1475495 ( 11)-0.1379415 ( 47) 0.1054468 ( 52)-0.0830766 ( 17) 0.0729321 ( 22)-0.0677701 ( 30)-0.0670807 ( 69)-0.0643980 ( 101)-0.0640208 ( 28) 0.0613408 ( 41)-0.0530066 ( 20)-0.0518042 ( 73)-0.0502124 ( 37)-0.0486187 ( 67) 0.0414585 ( 64) 0.0390910 ( 58)-0.0378812 ( 125) 0.0363917 ( 59) 0.0348124 ( 57)-0.0333552 ( 49) 0.0333512 ( 32)-0.0333219 ( 80)-0.0327549 ( 88)-0.0322051 ( 24) 0.0296102 ( 2)-0.0295559 ( 65)-0.0288465 ( 29)-0.0285504 ( 38) 0.0280783 ( 6) 0.0270128 ( 23) 0.0263360 ( 91) 0.0260673 ( 55)-0.0251029 ( 3)-0.0237154 ( 12) 0.0233959 ( 63) 0.0226245 ( 162) 0.0225036 ( 112) 0.0223828 ( 160)-0.0220890 ( 123)-0.0216915 ( 78)-0.0211179 ( 21)-0.0210406 ( 115) 0.0207288 ( 158) 0.0206256 ( 71)-0.0205830 ( ( 2) EIGENVALUE -230.5700945460 ( 9) 0.8451857 ( 22) 0.2345666 ( 1) 0.2280536 ( 20) 0.1934901 ( 64)-0.1430858 ( 2) 0.1021624 ( 38)-0.1020084 ( 23)-0.0959193 ( 6)-0.0951053 ( 78) 0.0780332 ( 21) 0.0753025 ( 152)-0.0743536 ( 7)-0.0743215 ( 131)-0.0701420 ( 14)-0.0671282 ( 68) 0.0653448 ( 53)-0.0648006 ( 5)-0.0623266 ( 96) 0.0500480 ( 13) 0.0464653 ( 45)-0.0460693 ( 19) 0.0419312 ( 4)-0.0407591 ( 106)-0.0402801 ( 109) 0.0398700 ( 11)-0.0389618 ( 26) 0.0388832 ( 81) 0.0341880 ( 128) 0.0306490 ( 48)-0.0305137 ( 43)-0.0302030 ( 47) 0.0293112 ( 77)-0.0289503 ( 108)-0.0276613 ( 154) 0.0251687 ( 166)-0.0247406 ( 105) 0.0236518 ( 56)-0.0236462 ( 52)-0.0233235 ( 46) 0.0223226 ( 168)-0.0212559 ( 17) 0.0208652 ( 66) 0.0202419 ( 36) 0.0199135 ( 75)-0.0191538 ( 30)-0.0187953 ( 100)-0.0182992 ( 69)-0.0178275 ( 101)-0.0176854 ( 169) 0.0176587 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191979D+01 2 0.367935D-02 0.103669D+01 3 -0.171125D-02 -0.122744D+00 0.182570D+01 4 0.248171D-01 -0.308606D+00 0.168001D+00 0.141177D+00 5 -0.582380D-01 -0.526093D+00 0.356272D+00 -0.765118D-01 0.984451D+00 6 0.482376D-03 -0.512468D-01 -0.593519D-01 -0.141662D-02 -0.282822D-01 6 6 0.921836D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193675D+01 2 -0.367924D-02 0.177665D+01 3 0.171217D-02 0.122741D+00 0.174898D+01 4 -0.248199D-01 0.308605D+00 -0.167996D+00 0.150987D+00 5 0.582398D-01 0.526104D+00 -0.356273D+00 0.765124D-01 0.313359D+00 6 -0.482962D-03 0.512455D-01 0.593523D-01 0.141573D-02 0.282818D-01 6 6 0.732770D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192827D+01 2 0.561820D-07 0.140667D+01 3 0.456743D-06 -0.106060D-05 0.178734D+01 4 -0.138317D-05 -0.492894D-06 0.235228D-05 0.146082D+00 5 0.864441D-06 0.584963D-05 -0.304611D-06 0.268745D-06 0.648905D+00 6 -0.292803D-06 -0.678314D-06 0.186083D-06 -0.445155D-06 -0.232779D-06 6 6 0.827303D-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 Mon Nov 16 13:16:41 2009, MaxMem= 104857600 cpu: 301.5 (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 Mon Nov 16 13:16:41 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 Mon Nov 16 13:16:42 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= -0.0018265 Derivative Coupling 0.0019371056 0.0020208417 0.0065215797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0058776962 0.0066317185 -0.0050233717 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0277682781 -0.0417792021 -0.0242337344 0.0204080429 0.0133362221 0.0371495050 -0.0668939592 0.0201444308 -0.0337989431 -0.0352798847 0.0145247603 -0.0166658300 0.0003332247 0.0003969286 0.0007172517 0.0359571667 0.0385641606 0.0190281218 -0.0046677066 -0.0074121675 0.0020323810 0.0138321034 -0.0436180453 0.0088464558 -0.0008429409 -0.0035060968 0.0032487467 0.0015708738 0.0006964491 0.0021778376 Unscaled Gradient Difference 0.0014884385 0.0086001016 -0.0239881463 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0025866178 0.0024212971 0.0008640729 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002708487 -0.0309943829 -0.0227724496 0.0248726076 0.0343672381 0.0359380096 0.0312476839 0.0694800585 0.0014864794 -0.0742386885 0.0394857270 -0.0094065659 0.0007374048 0.0002491808 0.0007979637 -0.0203105945 -0.0429640095 0.1048175516 0.0147642110 0.0155833011 0.0078114646 0.0330228234 -0.0897193949 -0.1111758891 -0.0095803426 -0.0088909882 0.0127747712 0.0003122254 0.0023818711 0.0028527378 Gradient of iOther State -0.0001828746 -0.0067849381 0.0231284321 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0049933787 0.0004642526 -0.0033445503 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0128354041 0.0074578694 0.0089057019 -0.0107979706 -0.0240231125 -0.0138266350 -0.0581323053 -0.0503902144 -0.0161036299 0.0470327053 -0.0269446274 0.0001954978 -0.0004452478 -0.0000931850 -0.0002250252 0.0343105949 0.0558572158 -0.0834908148 -0.0149590534 -0.0168780523 -0.0057908085 -0.0231109381 0.0570738750 0.1013628209 0.0080294246 0.0060871613 -0.0096099945 0.0004268820 -0.0018262444 -0.0012009946 Gradient of iVec State. 0.0013055639 0.0018151635 -0.0008597141 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0024067610 0.0028855497 -0.0024804774 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0131062528 -0.0235365135 -0.0138667477 0.0140746371 0.0103441257 0.0221113746 -0.0268846214 0.0190898442 -0.0146171505 -0.0272059831 0.0125410996 -0.0092110681 0.0002921570 0.0001559958 0.0005729385 0.0140000004 0.0128932063 0.0213267368 -0.0001948424 -0.0012947511 0.0020206561 0.0099118853 -0.0326455199 -0.0098130682 -0.0015509180 -0.0028038269 0.0031647766 0.0007391074 0.0005556268 0.0016517432 The angle between DerCp and UGrDif has cos= 0.303 and it is: 1.263 rad or : 72.36 degrees. The length**2 of DerCp is:0.0184 and GrDif is:0.0538 But the length of DerCp is:0.1357 and GrDif is:0.2320 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1357) and UGrDif(L=0.2320) is 72.36 degs Angle of Force (L=0.0783) and UGrDif(L=0.2320) is 50.81 degs Angle of Force (L=0.0783) and DerCp (L=0.1357) is 21.70 degs Projected Gradient of iVec State. 0.0002041122 -0.0002513663 -0.0007926274 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000106323 -0.0005371209 -0.0002391465 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000594990 0.0000751799 0.0004532123 0.0012738847 -0.0003790268 0.0000254441 0.0003921260 0.0006053320 0.0010266359 -0.0010098822 0.0005946716 -0.0001772870 0.0000400166 -0.0000624346 0.0001329690 -0.0002044304 0.0004163715 -0.0012351615 0.0000702247 0.0001496646 0.0000513891 -0.0008685997 -0.0005269970 0.0005152969 0.0000912921 -0.0000034757 -0.0000206025 -0.0000376107 -0.0000807983 0.0002598776 Projected Ivec Gradient: RMS= 0.00028 MAX= 0.00127 Leave Link 1003 at Mon Nov 16 13:18:04 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.032645520 RMS 0.007146467 Leave Link 716 at Mon Nov 16 13:18:04 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 Mon Nov 16 13:18:05 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= 86.417090902 ECS= 2.208392373 EG= 0.230215936 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.855699211 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 120.1401210453 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 Mon Nov 16 13:18:09 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 Mon Nov 16 13:18:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:18:09 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 Mon Nov 16 13:18:09 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= 0.213249196303963 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213249196303963 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 6.73D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-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=5.78D-04 MaxDP=3.66D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212970208563576 Delta-E= -0.000278987740 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212970208563576 IErMin= 2 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 6.73D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: -0.645D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.642D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.68D-04 MaxDP=3.01D-03 DE=-2.79D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212888773511935 Delta-E= -0.000081435052 Rises=F Damp=F DIIS: error= 9.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212888773511935 IErMin= 3 ErrMin= 9.45D-05 ErrMax= 9.45D-05 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D+00-0.850D+00 0.157D+01 Coeff: 0.284D+00-0.850D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=7.08D-04 DE=-8.14D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212884142994938 Delta-E= -0.000004630517 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212884142994938 IErMin= 4 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D+00 0.562D+00-0.114D+01 0.176D+01 Coeff: -0.185D+00 0.562D+00-0.114D+01 0.176D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=2.60D-04 DE=-4.63D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212883420358281 Delta-E= -0.000000722637 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212883420358281 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D+00-0.447D+00 0.933D+00-0.177D+01 0.214D+01 Coeff: 0.146D+00-0.447D+00 0.933D+00-0.177D+01 0.214D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.32D-05 MaxDP=2.69D-04 DE=-7.23D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212882943013369 Delta-E= -0.000000477345 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212882943013369 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 8.91D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-01 0.255D+00-0.551D+00 0.127D+01-0.284D+01 0.295D+01 Coeff: -0.826D-01 0.255D+00-0.551D+00 0.127D+01-0.284D+01 0.295D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=4.19D-04 DE=-4.77D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212882494210419 Delta-E= -0.000000448803 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212882494210419 IErMin= 7 ErrMin= 6.36D-06 ErrMax= 6.36D-06 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 8.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-02 0.204D-01-0.322D-01-0.220D-01 0.486D+00-0.128D+01 Coeff-Com: 0.183D+01 Coeff: -0.702D-02 0.204D-01-0.322D-01-0.220D-01 0.486D+00-0.128D+01 Coeff: 0.183D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=2.61D-04 DE=-4.49D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212882370287744 Delta-E= -0.000000123923 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212882370287744 IErMin= 8 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 2.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.582D-02 0.608D-02 0.257D-03-0.332D-02 0.181D+00 Coeff-Com: -0.878D+00 0.170D+01 Coeff: 0.233D-02-0.582D-02 0.608D-02 0.257D-03-0.332D-02 0.181D+00 Coeff: -0.878D+00 0.170D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.13D-04 DE=-1.24D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212882351072963 Delta-E= -0.000000019215 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212882351072963 IErMin= 9 ErrMin= 9.24D-07 ErrMax= 9.24D-07 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.663D-02 0.147D-01-0.270D-01 0.372D-01-0.778D-01 Coeff-Com: 0.227D+00-0.647D+00 0.148D+01 Coeff: 0.213D-02-0.663D-02 0.147D-01-0.270D-01 0.372D-01-0.778D-01 Coeff: 0.227D+00-0.647D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=3.31D-05 DE=-1.92D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212882349455128 Delta-E= -0.000000001618 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212882349455128 IErMin=10 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 9.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-04 0.208D-03-0.774D-03 0.196D-03 0.705D-02 0.454D-02 Coeff-Com: -0.543D-01 0.196D+00-0.685D+00 0.153D+01 Coeff: -0.538D-04 0.208D-03-0.774D-03 0.196D-03 0.705D-02 0.454D-02 Coeff: -0.543D-01 0.196D+00-0.685D+00 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.74D-07 MaxDP=5.85D-06 DE=-1.62D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212882349326861 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212882349326861 IErMin=11 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.525D-03 0.117D-02-0.118D-02-0.298D-02 0.906D-03 Coeff-Com: 0.170D-01-0.818D-01 0.293D+00-0.852D+00 0.163D+01 Coeff: 0.168D-03-0.525D-03 0.117D-02-0.118D-02-0.298D-02 0.906D-03 Coeff: 0.170D-01-0.818D-01 0.293D+00-0.852D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.97D-06 DE=-1.28D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212882349313503 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212882349313503 IErMin=12 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 5.97D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.122D-03-0.261D-03 0.152D-04 0.213D-02-0.131D-02 Coeff-Com: -0.551D-02 0.306D-01-0.115D+00 0.345D+00-0.812D+00 0.156D+01 Coeff: -0.397D-04 0.122D-03-0.261D-03 0.152D-04 0.213D-02-0.131D-02 Coeff: -0.551D-02 0.306D-01-0.115D+00 0.345D+00-0.812D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=2.87D-07 DE=-1.34D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212882349312849 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.52D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212882349312849 IErMin=13 ErrMin= 6.52D-09 ErrMax= 6.52D-09 EMaxC= 1.00D-01 BMatC= 3.16D-15 BMatP= 5.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.530D-04 0.108D-03-0.574D-04-0.545D-03 0.293D-03 Coeff-Com: 0.143D-02-0.859D-02 0.340D-01-0.104D+00 0.260D+00-0.662D+00 Coeff-Com: 0.148D+01 Coeff: 0.175D-04-0.530D-04 0.108D-03-0.574D-04-0.545D-03 0.293D-03 Coeff: 0.143D-02-0.859D-02 0.340D-01-0.104D+00 0.260D+00-0.662D+00 Coeff: 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=5.79D-08 DE=-6.54D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212882349312849 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.212882349312849 IErMin=14 ErrMin= 1.25D-09 ErrMax= 1.25D-09 EMaxC= 1.00D-01 BMatC= 2.02D-16 BMatP= 3.16D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05 0.122D-04-0.233D-04 0.216D-04 0.720D-04-0.502D-04 Coeff-Com: -0.821D-04 0.945D-03-0.443D-02 0.146D-01-0.411D-01 0.134D+00 Coeff-Com: -0.513D+00 0.141D+01 Coeff: -0.406D-05 0.122D-04-0.233D-04 0.216D-04 0.720D-04-0.502D-04 Coeff: -0.821D-04 0.945D-03-0.443D-02 0.146D-01-0.411D-01 0.134D+00 Coeff: -0.513D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.02D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.73D-09 MaxDP=1.02D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212882349313 A.U. after 15 cycles Convg = 0.2726D-08 -V/T = 1.0043 KE=-4.944768485323D+01 PE=-1.699580501053D+02 EE= 9.947849626246D+01 Leave Link 502 at Mon Nov 16 13:18:09 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 Mon Nov 16 13:18:10 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: 0.212882349313 ONIOM: gridpoint 2 method: high system: model energy: -230.570094546011 ONIOM: gridpoint 3 method: low system: real energy: 0.341420266680 ONIOM: extrapolated energy = -230.441556628644 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=0.1355) and UGrDif(L=0.2336) is 73.24 degs Angle of Force (L=0.0781) and UGrDif(L=0.2336) is 51.28 degs Angle of Force (L=0.0781) and DerCp (L=0.1355) is 22.09 degs Conical Intersection: SCoef= 0.01563719 EDif= -0.00182648 (' Scaled Projected Gradient of iVec State. ') 0.0001634913 -0.0000879281 -0.0008401688 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000381726 -0.0003643914 -0.0001618988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000360805 -0.0005158398 0.0000563198 0.0016427640 0.0001376116 0.0005548503 0.0008988024 0.0016530034 0.0010650492 -0.0021228783 0.0011886284 -0.0003126112 0.0000510799 -0.0000588290 0.0001447742 -0.0005302473 -0.0002553186 0.0003506651 0.0002970328 0.0003902173 0.0001692847 -0.0003102863 -0.0019051618 -0.0015007641 -0.0000540716 -0.0001371067 0.0001722376 -0.0000335946 -0.0000448854 0.0003022620 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:18:10 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 -0.000163491 0.000087928 0.000840169 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 0.000038173 0.000364391 0.000161899 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000036081 0.000515840 -0.000056320 32 6 -0.001642764 -0.000137612 -0.000554850 33 6 -0.000898802 -0.001653003 -0.001065049 34 6 0.002122878 -0.001188628 0.000312611 35 1 -0.000051080 0.000058829 -0.000144774 36 6 0.000530247 0.000255319 -0.000350665 37 1 -0.000297033 -0.000390217 -0.000169285 38 6 0.000310286 0.001905162 0.001500764 39 1 0.000054072 0.000137107 -0.000172238 40 1 0.000033595 0.000044885 -0.000302262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122878 RMS 0.000426011 Leave Link 716 at Mon Nov 16 13:18:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001899475 RMS 0.000284818 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 21 22 23 24 25 Eigenvalues --- 0.00444 0.00535 0.00557 0.00597 0.00720 Eigenvalues --- 0.00824 0.01107 0.01334 0.01411 0.01588 Eigenvalues --- 0.01968 0.02061 0.02158 0.02199 0.02421 Eigenvalues --- 0.02831 0.03248 0.03414 0.03479 0.03644 Eigenvalues --- 0.03872 0.03952 0.04153 0.04357 0.04725 Eigenvalues --- 0.04805 0.04896 0.04945 0.04992 0.05027 Eigenvalues --- 0.05123 0.05524 0.05570 0.05953 0.06537 Eigenvalues --- 0.06993 0.07192 0.07487 0.07609 0.07827 Eigenvalues --- 0.08083 0.08176 0.08202 0.08211 0.08261 Eigenvalues --- 0.08325 0.08565 0.09048 0.09318 0.09490 Eigenvalues --- 0.10574 0.11766 0.11807 0.12115 0.12147 Eigenvalues --- 0.12529 0.12617 0.13106 0.13514 0.15151 Eigenvalues --- 0.15765 0.15961 0.16002 0.16603 0.18041 Eigenvalues --- 0.20892 0.21237 0.21886 0.21930 0.22715 Eigenvalues --- 0.23286 0.24772 0.26678 0.27867 0.29529 Eigenvalues --- 0.29898 0.30224 0.30342 0.30486 0.30566 Eigenvalues --- 0.30625 0.30717 0.30817 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33814 0.34796 0.35253 Eigenvalues --- 0.36482 0.36489 0.36531 0.36617 0.40480 Eigenvalues --- 0.42408 0.46045 0.63090 0.948921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01096874 RMS(Int)= 0.00004654 Iteration 2 RMS(Cart)= 0.00008564 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 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 2.12393 R2 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 R3 2.88550 0.00010 0.00000 -0.00060 -0.00061 2.88488 R4 2.81129 0.00002 0.00000 0.00033 0.00034 2.81163 R5 2.12041 0.00000 0.00000 -0.00001 -0.00001 2.12040 R6 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 R7 2.92228 0.00011 0.00000 0.00020 0.00018 2.92247 R8 2.12151 0.00000 0.00000 0.00001 0.00001 2.12152 R9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11950 R10 2.90987 0.00001 0.00000 0.00011 0.00009 2.90996 R11 2.11355 -0.00017 0.00000 0.00078 0.00081 2.11436 R12 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11950 R13 2.87142 -0.00001 0.00000 0.00001 0.00001 2.87143 R14 2.92323 -0.00021 0.00000 0.00180 0.00184 2.92506 R15 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12074 0.00000 0.00000 0.00001 0.00001 2.12075 R17 2.89055 0.00002 0.00000 -0.00019 -0.00021 2.89034 R18 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 R19 2.11955 0.00000 0.00000 0.00000 0.00000 2.11954 R20 2.88699 0.00007 0.00000 -0.00010 -0.00011 2.88688 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 R23 2.88235 0.00004 0.00000 -0.00011 -0.00012 2.88222 R24 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R25 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R26 2.89177 0.00008 0.00000 -0.00015 -0.00016 2.89161 R27 2.12035 0.00000 0.00000 -0.00001 -0.00001 2.12034 R28 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 R29 2.88370 0.00005 0.00000 -0.00016 -0.00016 2.88354 R30 2.12492 0.00000 0.00000 -0.00001 -0.00001 2.12491 R31 2.12452 0.00000 0.00000 0.00001 0.00001 2.12453 R32 2.80278 0.00010 0.00000 0.00062 0.00064 2.80342 R33 2.63444 -0.00016 0.00000 0.00114 0.00115 2.63559 R34 2.77463 -0.00058 0.00000 -0.00184 -0.00185 2.77278 R35 2.63910 -0.00190 0.00000 -0.00256 -0.00255 2.63655 R36 2.02938 -0.00006 0.00000 -0.00007 -0.00007 2.02931 R37 2.74984 -0.00073 0.00000 -0.00366 -0.00366 2.74618 R38 2.03542 -0.00014 0.00000 -0.00012 -0.00012 2.03530 R39 2.76837 0.00129 0.00000 0.00302 0.00302 2.77138 R40 2.02936 0.00001 0.00000 -0.00004 -0.00004 2.02932 R41 2.75068 -0.00127 0.00000 -0.00023 -0.00022 2.75046 R42 2.03249 0.00002 0.00000 0.00003 0.00003 2.03252 A1 1.89973 -0.00002 0.00000 0.00094 0.00093 1.90066 A2 1.86577 -0.00004 0.00000 -0.00088 -0.00087 1.86491 A3 1.89611 0.00005 0.00000 0.00101 0.00101 1.89712 A4 2.03674 0.00012 0.00000 0.00302 0.00301 2.03975 A5 2.03573 0.00004 0.00000 0.00123 0.00123 2.03696 A6 1.71579 -0.00016 0.00000 -0.00590 -0.00591 1.70987 A7 1.88848 0.00004 0.00000 -0.00033 -0.00034 1.88813 A8 1.94367 0.00003 0.00000 0.00130 0.00132 1.94499 A9 1.87280 -0.00011 0.00000 -0.00256 -0.00256 1.87024 A10 1.89182 -0.00002 0.00000 0.00064 0.00063 1.89245 A11 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1.64361 -0.00002 0.00000 -0.00546 -0.00546 1.63815 D46 -0.45159 -0.00001 0.00000 -0.00386 -0.00386 -0.45545 D47 1.57041 0.00001 0.00000 -0.00439 -0.00439 1.56602 D48 -2.53839 -0.00003 0.00000 -0.00552 -0.00552 -2.54391 D49 1.58633 0.00005 0.00000 -0.00366 -0.00366 1.58267 D50 -2.67486 0.00007 0.00000 -0.00419 -0.00419 -2.67905 D51 -0.50047 0.00003 0.00000 -0.00532 -0.00532 -0.50579 D52 -0.49160 0.00010 0.00000 0.00438 0.00438 -0.48722 D53 1.51923 0.00008 0.00000 0.00502 0.00502 1.52425 D54 -2.62954 0.00017 0.00000 0.00520 0.00520 -2.62433 D55 -2.58593 0.00003 0.00000 0.00273 0.00273 -2.58320 D56 -0.57510 0.00001 0.00000 0.00337 0.00337 -0.57173 D57 1.55932 0.00010 0.00000 0.00355 0.00356 1.56288 D58 1.66506 0.00000 0.00000 0.00326 0.00326 1.66831 D59 -2.60730 -0.00001 0.00000 0.00390 0.00390 -2.60340 D60 -0.47288 0.00007 0.00000 0.00408 0.00408 -0.46879 D61 -1.03351 0.00000 0.00000 0.00217 0.00217 -1.03134 D62 1.01122 0.00000 0.00000 0.00164 0.00163 1.01285 D63 3.11812 -0.00002 0.00000 0.00148 0.00147 3.11959 D64 3.09946 0.00003 0.00000 0.00288 0.00288 3.10234 D65 -1.13900 0.00002 0.00000 0.00235 0.00235 -1.13665 D66 0.96790 0.00001 0.00000 0.00219 0.00219 0.97009 D67 1.09546 0.00004 0.00000 0.00227 0.00227 1.09773 D68 3.14018 0.00004 0.00000 0.00174 0.00174 -3.14126 D69 -1.03610 0.00002 0.00000 0.00158 0.00158 -1.03452 D70 0.65165 0.00008 0.00000 0.00494 0.00494 0.65659 D71 2.71104 0.00008 0.00000 0.00514 0.00515 2.71619 D72 -1.38623 0.00015 0.00000 0.00634 0.00635 -1.37988 D73 -1.48629 0.00001 0.00000 0.00410 0.00410 -1.48219 D74 0.57311 0.00000 0.00000 0.00430 0.00431 0.57742 D75 2.75902 0.00008 0.00000 0.00551 0.00550 2.76453 D76 2.74741 0.00001 0.00000 0.00458 0.00457 2.75198 D77 -1.47638 0.00000 0.00000 0.00478 0.00478 -1.47160 D78 0.70953 0.00008 0.00000 0.00598 0.00598 0.71552 D79 2.65266 -0.00004 0.00000 -0.00668 -0.00667 2.64599 D80 -1.51751 0.00001 0.00000 -0.00660 -0.00659 -1.52410 D81 0.54368 0.00004 0.00000 -0.00669 -0.00668 0.53700 D82 0.60508 -0.00002 0.00000 -0.00532 -0.00531 0.59976 D83 2.71809 0.00003 0.00000 -0.00524 -0.00523 2.71286 D84 -1.50390 0.00005 0.00000 -0.00533 -0.00532 -1.50923 D85 -1.43520 -0.00002 0.00000 -0.00550 -0.00550 -1.44070 D86 0.67781 0.00003 0.00000 -0.00542 -0.00542 0.67240 D87 2.73901 0.00006 0.00000 -0.00551 -0.00551 2.73350 D88 1.17584 -0.00006 0.00000 -0.01152 -0.01151 1.16433 D89 -2.03494 -0.00016 0.00000 -0.00480 -0.00478 -2.03972 D90 -0.91661 0.00005 0.00000 -0.01081 -0.01080 -0.92741 D91 2.15580 -0.00004 0.00000 -0.00408 -0.00407 2.15172 D92 -3.06036 -0.00001 0.00000 -0.01080 -0.01079 -3.07115 D93 0.01205 -0.00011 0.00000 -0.00407 -0.00406 0.00798 D94 2.95187 -0.00034 0.00000 0.00679 0.00679 2.95866 D95 -0.12493 0.00000 0.00000 0.00236 0.00236 -0.12257 D96 -0.12378 -0.00024 0.00000 0.00045 0.00043 -0.12335 D97 3.08260 0.00009 0.00000 -0.00399 -0.00400 3.07860 D98 2.47857 -0.00091 0.00000 -0.00742 -0.00741 2.47117 D99 -0.56841 -0.00038 0.00000 -0.01087 -0.01085 -0.57926 D100 -0.72708 -0.00099 0.00000 -0.00100 -0.00100 -0.72808 D101 2.50912 -0.00045 0.00000 -0.00445 -0.00444 2.50468 D102 0.12358 0.00039 0.00000 -0.00188 -0.00188 0.12170 D103 -2.94845 0.00050 0.00000 -0.00307 -0.00306 -2.95151 D104 -3.08287 0.00007 0.00000 0.00261 0.00261 -3.08026 D105 0.12829 0.00017 0.00000 0.00143 0.00143 0.12972 D106 1.24731 0.00092 0.00000 0.00117 0.00120 1.24851 D107 -2.93431 0.00022 0.00000 0.00244 0.00245 -2.93186 D108 -1.98951 0.00039 0.00000 0.00474 0.00476 -1.98475 D109 0.11204 -0.00031 0.00000 0.00601 0.00601 0.11806 D110 -2.52457 0.00055 0.00000 0.01835 0.01837 -2.50620 D111 0.72826 0.00071 0.00000 0.00202 0.00203 0.73029 D112 0.54965 0.00045 0.00000 0.01956 0.01958 0.56922 D113 -2.48071 0.00061 0.00000 0.00324 0.00324 -2.47747 D114 2.00456 -0.00059 0.00000 -0.01738 -0.01738 1.98718 D115 -1.24921 -0.00071 0.00000 -0.00070 -0.00071 -1.24992 D116 -0.09417 -0.00007 0.00000 -0.02173 -0.02173 -0.11590 D117 2.93525 -0.00019 0.00000 -0.00505 -0.00506 2.93019 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.058418 0.001800 NO RMS Displacement 0.010971 0.001200 NO Predicted change in Energy=-3.595877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 13:18:11 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 -0.305221 1.986377 2.108004 2 1 0 -0.499325 0.880847 2.165927 3 1 0 -0.982112 2.513786 2.835416 4 6 0 -0.429992 2.381213 0.638621 5 1 0 -0.624660 3.485107 0.588012 6 1 0 -1.283039 1.847249 0.141270 7 6 0 0.925906 2.066151 -0.035138 8 1 0 1.329918 1.144262 0.462118 9 1 0 0.743617 1.794959 -1.108072 10 6 0 2.045337 3.120234 0.048706 11 1 0 2.165136 3.533757 1.081431 12 1 0 1.828854 3.991813 -0.623196 13 6 0 3.428757 2.559790 -0.235753 14 1 0 3.661107 2.715370 -1.321745 15 1 0 3.463054 1.453504 -0.050267 16 6 0 4.492658 3.238964 0.628083 17 1 0 5.449062 3.302610 0.045796 18 1 0 4.188651 4.296864 0.843599 19 6 0 4.766101 2.459114 1.912931 20 1 0 3.842022 1.887636 2.203569 21 1 0 5.554665 1.692634 1.691078 22 6 0 5.210413 3.277016 3.121187 23 1 0 6.156016 3.833831 2.888611 24 1 0 4.420022 4.042829 3.341527 25 6 0 5.422693 2.391935 4.351228 26 1 0 5.874972 1.426656 4.001020 27 1 0 6.136490 2.852755 5.084953 28 6 0 4.098060 2.037856 5.020817 29 1 0 4.158554 1.048256 5.551313 30 1 0 3.817246 2.835867 5.761263 31 6 0 3.155757 2.019441 3.875165 32 6 0 3.210304 1.081152 2.844723 33 6 0 2.040526 2.970639 3.808611 34 6 0 2.091521 1.121662 2.012094 35 1 0 4.002142 0.363597 2.738454 36 6 0 1.649565 3.563249 2.540623 37 1 0 1.566250 3.292466 4.720473 38 6 0 1.155650 2.222833 2.261787 39 1 0 1.872325 0.373769 1.273305 40 1 0 0.968395 4.395533 2.528469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123935 0.000000 3 H 1.124931 1.829697 0.000000 4 C 1.526614 2.142094 2.268991 0.000000 5 H 2.158381 3.047572 2.474280 1.122069 0.000000 6 H 2.200802 2.376421 2.791640 1.122570 1.820884 7 C 2.472872 2.877658 3.475772 1.546504 2.192261 8 H 2.468152 2.513658 3.585194 2.158351 3.052176 9 H 3.388192 3.619333 4.364166 2.184487 2.757804 10 C 3.324374 3.996596 4.159204 2.649794 2.748248 11 H 3.090453 3.913236 3.744592 2.873870 2.833512 12 H 4.004436 4.783067 4.695539 3.047721 2.782716 13 C 4.445738 4.900687 5.374938 3.960601 4.238512 14 H 5.293994 5.730491 6.235552 4.548823 4.754731 15 H 4.375156 4.576013 5.404708 4.060914 4.609145 16 C 5.174823 5.731106 5.947379 4.996833 5.123392 17 H 6.252755 6.763372 7.054376 5.980275 6.100607 18 H 5.208834 5.949356 5.820952 5.004357 4.887968 19 C 5.097042 5.502694 5.822020 5.350637 5.645209 20 H 4.149519 4.456718 4.905463 4.576329 5.011306 21 H 5.882039 6.126604 6.686797 6.115385 6.527923 22 C 5.754520 6.265401 6.245922 6.227340 6.364617 23 H 6.765354 7.316826 7.259354 7.109716 7.168816 24 H 5.298915 5.964909 5.637125 5.795629 5.774229 25 C 6.164862 6.490703 6.582861 6.930908 7.206060 26 H 6.487803 6.655610 7.039893 7.208986 7.624373 27 H 7.149020 7.512868 7.473273 7.944238 8.144661 28 C 5.279774 5.533987 5.550733 6.310689 6.636896 29 H 5.715044 5.760616 5.995858 6.853179 7.311069 30 H 5.573389 5.948221 5.630111 6.669873 6.849421 31 C 3.886170 4.192555 4.295045 4.843933 5.219684 32 C 3.704201 3.776537 4.430449 4.450708 5.057538 33 C 3.059961 3.676477 3.208140 4.061985 4.211906 34 C 2.549765 2.606556 3.473195 3.135430 3.871889 35 H 4.645887 4.567115 5.429135 5.303196 5.981265 36 C 2.548504 3.457370 2.848508 3.056040 2.998482 37 H 3.468900 4.075318 3.264036 4.634316 4.681286 38 C 1.487852 2.132851 2.232426 2.274646 2.750339 39 H 2.835301 2.584303 3.894570 3.119826 4.047837 40 H 2.757339 3.826050 2.727575 3.095884 2.670595 6 7 8 9 10 6 H 0.000000 7 C 2.226764 0.000000 8 H 2.724826 1.122661 0.000000 9 H 2.381370 1.121589 1.797958 0.000000 10 C 3.564708 1.539885 2.141775 2.188369 0.000000 11 H 3.951977 2.221775 2.605921 3.136567 1.118872 12 H 3.855832 2.206649 3.087943 2.497801 1.121592 13 C 4.780259 2.558942 2.625998 2.925043 1.519495 14 H 5.228635 3.091629 3.329414 3.066685 2.157027 15 H 4.766248 2.610112 2.215500 2.937836 2.190367 16 C 5.960917 3.812751 3.797137 4.376607 2.517768 17 H 6.888278 4.689810 4.668955 5.074015 3.408609 18 H 6.035997 4.048920 4.272795 4.683673 2.571012 19 C 6.332871 4.323944 3.954877 5.074242 3.363774 20 H 5.524578 3.680680 3.145779 4.536040 3.064443 21 H 7.012846 4.954265 4.433909 5.567036 4.129263 22 C 7.286223 5.457616 5.165029 6.327352 4.413890 23 H 8.175202 6.247163 6.034308 7.030258 5.046975 24 H 6.898342 5.245757 5.122639 6.194175 4.163290 25 C 7.936452 6.290264 5.782099 7.214851 5.518029 26 H 8.143199 6.418160 5.767243 7.250467 5.758047 27 H 8.972205 7.347399 6.884235 8.279829 6.494064 28 C 7.266535 5.968756 5.407667 6.991035 5.486994 29 H 7.714783 6.534107 5.823255 7.521087 6.247996 30 H 7.653404 6.523080 6.093379 7.597265 5.987807 31 C 5.802976 4.501653 3.968439 5.540889 4.133590 32 C 5.299594 3.805561 3.035892 4.713666 3.651399 33 C 5.075182 4.103033 3.878096 5.219000 3.762883 34 C 3.926081 2.538085 1.727129 3.464911 2.802020 35 H 6.072868 4.478251 3.596099 5.240472 4.320056 36 C 4.159533 3.065865 3.205285 4.154583 2.561747 37 H 5.583565 4.952749 4.775376 6.073811 4.699426 38 C 3.253438 2.313697 2.105348 3.421812 2.548451 39 H 3.661826 2.339206 1.243338 2.994114 3.012083 40 H 4.154687 3.464088 3.869272 4.476375 2.989217 11 12 13 14 15 11 H 0.000000 12 H 1.796846 0.000000 13 C 2.068894 2.181855 0.000000 14 H 2.946683 2.339750 1.121415 0.000000 15 H 2.700516 3.072763 1.122252 1.802273 0.000000 16 C 2.389516 3.037818 1.529503 2.183451 2.169818 17 H 3.451107 3.745458 2.170872 2.326328 2.715262 18 H 2.175663 2.795207 2.181711 2.732789 3.067602 19 C 2.934497 4.172353 2.532878 3.427800 2.561899 20 H 2.604008 4.058449 2.563761 3.625702 2.326341 21 H 3.905165 4.952147 2.997353 3.702520 2.732087 22 C 3.674266 5.095712 3.867526 4.738717 4.054205 23 H 4.391249 5.575130 4.338522 5.020221 4.642736 24 H 3.232909 4.736643 3.997368 4.907567 4.373175 25 C 4.754683 6.341939 5.004433 5.948985 4.908563 26 H 5.169793 6.658415 5.021774 5.907099 4.714976 27 H 5.680107 7.241282 5.977254 6.869657 5.956144 28 C 4.636020 6.389220 5.324652 6.393595 5.143986 29 H 5.489196 7.226105 6.025568 7.089827 5.659120 30 H 5.011721 6.786106 6.015924 7.085754 5.984167 31 C 3.328578 5.087846 4.155256 5.267596 3.977905 32 C 3.196380 4.733584 3.423948 4.498149 2.929760 33 C 2.787497 4.552858 4.295680 5.386279 4.383631 34 C 2.586456 3.905319 2.984833 4.014722 2.498911 35 H 4.021223 5.402576 3.741382 4.704504 3.042281 36 C 1.547878 3.197744 3.446842 4.436563 3.801642 37 H 3.695878 5.395633 5.345084 6.421049 5.453403 38 C 2.032443 3.450453 3.393857 4.400184 3.355827 39 H 3.179320 4.085199 3.078704 3.926464 2.334114 40 H 2.066099 3.291865 4.130891 4.989769 4.639907 16 17 18 19 20 16 C 0.000000 17 H 1.121524 0.000000 18 H 1.121614 1.792670 0.000000 19 C 1.527669 2.159657 2.203235 0.000000 20 H 2.175218 3.039854 2.788198 1.124713 0.000000 21 H 2.156144 2.304372 3.060430 1.121849 1.798282 22 C 2.594646 3.084743 2.696571 1.525208 2.155201 23 H 2.868904 2.977176 2.875239 2.184871 3.100246 24 H 2.830946 3.531104 2.521451 2.160743 2.504774 25 C 3.929915 4.400769 4.177927 2.526048 2.713904 26 H 4.070867 4.398227 4.588146 2.579861 2.752494 27 H 4.766030 5.105687 4.885552 3.477736 3.807679 28 C 4.571049 5.308074 4.749787 3.206664 2.832845 29 H 5.398984 6.087548 5.719871 3.949361 3.465854 30 H 5.193093 5.962151 5.143528 3.981448 3.681976 31 C 3.717268 4.644334 3.929875 2.576215 1.811785 32 C 3.348743 4.216741 3.911836 2.277612 1.208537 33 C 4.025011 5.087937 3.894177 3.359170 2.644702 34 C 3.487681 4.460487 3.980608 2.991988 1.920322 35 H 3.600279 4.240493 4.369880 2.378300 1.623094 36 C 3.441824 4.552832 3.140866 3.365399 2.779956 37 H 5.031341 6.076919 4.787062 4.337720 3.672533 38 C 3.851901 4.950750 3.938522 3.634954 2.707830 39 H 3.935963 4.783088 4.576099 3.623772 2.652714 40 H 4.167680 5.237798 3.635735 4.307108 3.827903 21 22 23 24 25 21 H 0.000000 22 C 2.161941 0.000000 23 H 2.525952 1.121740 0.000000 24 H 3.087850 1.122381 1.806236 0.000000 25 C 2.753695 1.530174 2.180843 2.179517 0.000000 26 H 2.347163 2.153968 2.666633 3.065318 1.122036 27 H 3.633565 2.212238 2.405580 2.720676 1.122593 28 C 3.650760 2.526152 3.465114 2.635070 1.525901 29 H 4.155209 3.461111 4.340422 3.730816 2.200846 30 H 4.570779 3.017537 3.836392 2.770418 2.182369 31 C 3.260644 2.524200 3.642369 2.444838 2.346143 32 C 2.683437 2.983066 4.031920 3.237555 2.980331 33 C 4.297258 3.258006 4.304505 2.651370 3.473958 34 C 3.524547 3.950079 4.964299 3.965165 4.264018 35 H 2.296446 3.177170 4.087082 3.751676 2.955192 36 C 4.412566 3.619202 4.527959 2.923504 4.345890 37 H 5.257771 3.979684 4.971393 3.257078 3.977367 38 C 4.467456 4.276795 5.290736 3.890290 4.754158 39 H 3.933646 4.794407 5.738575 4.922429 5.113875 40 H 5.388949 4.426863 5.230356 3.563593 5.213216 26 27 28 29 30 26 H 0.000000 27 H 1.810265 0.000000 28 C 2.137983 2.196218 0.000000 29 H 2.343648 2.717708 1.124452 0.000000 30 H 3.052633 2.415900 1.124250 1.831973 0.000000 31 C 2.785923 3.323067 1.483507 2.181347 2.159048 32 C 2.925210 4.088982 2.537475 2.868081 3.457400 33 C 4.138102 4.291838 2.563781 3.349419 2.643435 34 C 4.285249 5.366650 3.730688 4.099279 4.469105 35 H 2.496329 4.032047 2.832230 2.899206 3.909435 36 C 4.954983 5.206815 3.804381 4.656658 3.949740 37 H 4.750153 4.605789 2.841534 3.528004 2.521648 38 C 5.092233 5.759848 4.037851 4.606304 4.439171 39 H 4.956832 6.233549 4.665504 4.897257 5.475985 40 H 5.920907 5.968667 4.643839 5.524396 4.582517 31 32 33 34 35 31 C 0.000000 32 C 1.394695 0.000000 33 C 1.467292 2.422318 0.000000 34 C 2.325863 1.395202 2.578525 0.000000 35 H 2.179518 1.073865 3.433634 2.180077 0.000000 36 C 2.536328 2.947743 1.453214 2.536930 3.976371 37 H 2.204920 3.333356 1.077034 3.510501 4.294211 38 C 2.577748 2.421746 1.932585 1.466553 3.433146 39 H 3.335432 2.181727 3.633153 1.073871 2.585128 40 H 3.499136 4.013888 2.195120 3.499470 5.050171 36 37 38 39 40 36 C 0.000000 37 H 2.198184 0.000000 38 C 1.455478 2.712535 0.000000 39 H 3.439258 4.527189 2.215797 0.000000 40 H 1.075563 2.525682 2.197000 4.308957 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): 0.9499155 0.4904842 0.3810065 Leave Link 202 at Mon Nov 16 13:18:12 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 Mon Nov 16 13:18:12 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= 584.831656598 ECS= 6.696678039 EG= 0.775170484 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.303505122 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 679.7433566302 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 Mon Nov 16 13:18:13 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 Mon Nov 16 13:18:13 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:18:13 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 Mon Nov 16 13:18:13 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= 0.356358639025416 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.356358639025416 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-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=2.74D-04 MaxDP=3.42D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.355801601924441 Delta-E= -0.000557037101 Rises=F Damp=F DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.355801601924441 IErMin= 2 ErrMin= 5.55D-04 ErrMax= 5.55D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: -0.529D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.526D+00 0.153D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=2.63D-03 DE=-5.57D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.355662010772107 Delta-E= -0.000139591152 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.355662010772107 IErMin= 3 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.230D+00-0.806D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.229D+00-0.804D+00 0.158D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.11D-05 MaxDP=8.64D-04 DE=-1.40D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.355650141835895 Delta-E= -0.000011868936 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.355650141835895 IErMin= 4 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D+00 0.491D+00-0.112D+01 0.176D+01 Coeff: -0.135D+00 0.491D+00-0.112D+01 0.176D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=5.66D-04 DE=-1.19D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.355648598162929 Delta-E= -0.000001543673 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.355648598162929 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01-0.105D+00 0.276D+00-0.761D+00 0.156D+01 Coeff: 0.278D-01-0.105D+00 0.276D+00-0.761D+00 0.156D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.94D-04 DE=-1.54D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.355648298273309 Delta-E= -0.000000299890 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.355648298273309 IErMin= 6 ErrMin= 7.54D-06 ErrMax= 7.54D-06 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-02-0.316D-01 0.625D-01 0.230D-02-0.633D+00 0.159D+01 Coeff: 0.898D-02-0.316D-01 0.625D-01 0.230D-02-0.633D+00 0.159D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=1.69D-04 DE=-3.00D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.355648229082931 Delta-E= -0.000000069190 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.355648229082931 IErMin= 7 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.135D-01-0.304D-01 0.481D-01 0.460D-01-0.558D+00 Coeff-Com: 0.148D+01 Coeff: -0.373D-02 0.135D-01-0.304D-01 0.481D-01 0.460D-01-0.558D+00 Coeff: 0.148D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=6.36D-05 DE=-6.92D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.355648217806106 Delta-E= -0.000000011277 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.355648217806106 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.605D-02 0.136D-01-0.244D-01 0.262D-01 0.579D-01 Coeff-Com: -0.505D+00 0.144D+01 Coeff: 0.168D-02-0.605D-02 0.136D-01-0.244D-01 0.262D-01 0.579D-01 Coeff: -0.505D+00 0.144D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.23D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.355648214684265 Delta-E= -0.000000003122 Rises=F Damp=F DIIS: error= 9.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.355648214684265 IErMin= 9 ErrMin= 9.39D-07 ErrMax= 9.39D-07 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.151D-02-0.318D-02 0.405D-02-0.104D-03-0.181D-02 Coeff-Com: 0.480D-01-0.604D+00 0.156D+01 Coeff: -0.428D-03 0.151D-02-0.318D-02 0.405D-02-0.104D-03-0.181D-02 Coeff: 0.480D-01-0.604D+00 0.156D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.41D-05 DE=-3.12D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.355648212713277 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 7.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.355648212713277 IErMin=10 ErrMin= 7.64D-07 ErrMax= 7.64D-07 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 8.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.137D-02 0.323D-02-0.725D-02 0.116D-01-0.119D-01 Coeff-Com: 0.475D-01-0.180D+00-0.766D+00 0.190D+01 Coeff: 0.377D-03-0.137D-02 0.323D-02-0.725D-02 0.116D-01-0.119D-01 Coeff: 0.475D-01-0.180D+00-0.766D+00 0.190D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.88D-05 DE=-1.97D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.355648210897016 Delta-E= -0.000000001816 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.355648210897016 IErMin=11 ErrMin= 5.19D-07 ErrMax= 5.19D-07 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.960D-03 0.233D-02-0.533D-02 0.919D-02-0.129D-01 Coeff-Com: 0.241D-01-0.421D-01-0.204D+00-0.165D+00 0.139D+01 Coeff: 0.267D-03-0.960D-03 0.233D-02-0.533D-02 0.919D-02-0.129D-01 Coeff: 0.241D-01-0.421D-01-0.204D+00-0.165D+00 0.139D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.40D-05 DE=-1.82D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.355648210026288 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.355648210026288 IErMin=12 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.708D-03 0.167D-02-0.273D-02 0.327D-02-0.113D-02 Coeff-Com: 0.112D-01-0.213D-01-0.184D-01-0.268D+00-0.123D+00 0.142D+01 Coeff: 0.197D-03-0.708D-03 0.167D-02-0.273D-02 0.327D-02-0.113D-02 Coeff: 0.112D-01-0.213D-01-0.184D-01-0.268D+00-0.123D+00 0.142D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.82D-07 MaxDP=1.30D-05 DE=-8.71D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.355648209585525 Delta-E= -0.000000000441 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.355648209585525 IErMin=13 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.580D-03 0.147D-02-0.326D-02 0.510D-02-0.272D-02 Coeff-Com: -0.316D-02-0.165D-01 0.316D-01 0.154D+00-0.525D+00 0.132D+00 Coeff-Com: 0.123D+01 Coeff: 0.151D-03-0.580D-03 0.147D-02-0.326D-02 0.510D-02-0.272D-02 Coeff: -0.316D-02-0.165D-01 0.316D-01 0.154D+00-0.525D+00 0.132D+00 Coeff: 0.123D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=5.61D-06 DE=-4.41D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.355648209484230 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.355648209484230 IErMin=14 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 8.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.821D-04 0.204D-03-0.415D-03 0.205D-03 0.106D-02 Coeff-Com: -0.726D-03-0.190D-02 0.508D-02-0.295D-01 0.594D-01-0.200D+00 Coeff-Com: -0.110D+00 0.128D+01 Coeff: 0.230D-04-0.821D-04 0.204D-03-0.415D-03 0.205D-03 0.106D-02 Coeff: -0.726D-03-0.190D-02 0.508D-02-0.295D-01 0.594D-01-0.200D+00 Coeff: -0.110D+00 0.128D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.73D-06 DE=-1.01D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.355648209467177 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.355648209467177 IErMin=15 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 4.03D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.567D-04 0.157D-03-0.364D-03 0.499D-03-0.318D-03 Coeff-Com: -0.973D-03-0.204D-02 0.335D-02 0.365D-01-0.361D-01-0.279D-01 Coeff-Com: -0.133D+00 0.179D+00 0.981D+00 Coeff: 0.138D-04-0.567D-04 0.157D-03-0.364D-03 0.499D-03-0.318D-03 Coeff: -0.973D-03-0.204D-02 0.335D-02 0.365D-01-0.361D-01-0.279D-01 Coeff: -0.133D+00 0.179D+00 0.981D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=5.13D-07 DE=-1.71D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.355648209464107 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.68D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.355648209464107 IErMin=16 ErrMin= 6.68D-09 ErrMax= 6.68D-09 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 4.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-06 0.395D-05-0.204D-04 0.682D-04-0.751D-04-0.123D-03 Coeff-Com: 0.797D-03-0.182D-02-0.799D-03-0.500D-02 0.110D-01 0.963D-02 Coeff-Com: 0.255D-01-0.740D-01-0.227D+00 0.126D+01 Coeff: -0.453D-06 0.395D-05-0.204D-04 0.682D-04-0.751D-04-0.123D-03 Coeff: 0.797D-03-0.182D-02-0.799D-03-0.500D-02 0.110D-01 0.963D-02 Coeff: 0.255D-01-0.740D-01-0.227D+00 0.126D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=5.10D-08 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.23D-09 MaxDP=5.10D-08 DE=-3.07D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.355648209464 A.U. after 17 cycles Convg = 0.5231D-08 -V/T = 1.0025 KE=-1.443821032850D+02 PE=-1.155395089944D+03 EE= 6.203894848087D+02 Leave Link 502 at Mon Nov 16 13:18:13 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 Mon Nov 16 13:18:13 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 13:18:14 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 203.7528403380 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 Mon Nov 16 13:18:14 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 Mon Nov 16 13:18:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:18:14 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= -230.907284174249 Leave Link 401 at Mon Nov 16 13:18:15 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 Mon Nov 16 13:18:17 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 -0.000066 CU -0.000064 UV -0.000075 TOTAL -230.569976 ITN= 1 MaxIt= 64 E= -230.5697705504 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5699848928 DE=-2.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5700173984 DE=-3.25D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5700148883 DE= 2.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5700098407 DE= 5.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5700055309 DE= 4.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5700025630 DE= 2.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5700006210 DE= 1.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5699993947 DE= 1.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5699986267 DE= 7.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5699981504 DE= 4.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5699978550 DE= 2.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5699976719 DE= 1.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5699975582 DE= 1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5699974873 DE= 7.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5699974430 DE= 4.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5699974151 DE= 2.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5699973974 DE= 1.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5699973862 DE= 1.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5699973790 DE= 7.19D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5706029437 ( 9) 0.6802832 ( 1)-0.5414819 ( 22) 0.1897323 ( 14) 0.1569462 ( 20) 0.1555851 ( 5) 0.1432284 ( 64)-0.1152322 ( 13)-0.1058950 ( 4) 0.0966619 ( 11) 0.0898672 ( 38)-0.0815684 ( 2) 0.0815115 ( 23)-0.0773183 ( 6)-0.0765802 ( 47)-0.0688029 ( 78) 0.0628378 ( 21) 0.0602102 ( 152)-0.0599813 ( 7)-0.0592387 ( 131)-0.0564731 ( 52) 0.0540173 ( 68) 0.0524170 ( 53)-0.0521392 ( 17)-0.0473195 ( 30) 0.0443108 ( 69) 0.0424063 ( 101) 0.0419361 ( 28)-0.0402673 ( 96) 0.0400998 ( 45)-0.0365801 ( 41) 0.0347869 ( 19) 0.0338331 ( 73) 0.0329637 ( 106)-0.0322914 ( 37) 0.0318940 ( 109) 0.0318347 ( 26) 0.0312116 ( 81) 0.0273908 ( 67)-0.0270563 ( 48)-0.0249057 ( 58) 0.0247472 ( 128) 0.0246960 ( 43)-0.0241447 ( 125)-0.0237598 ( 77)-0.0232550 ( 59)-0.0226590 ( 108)-0.0224844 ( 49)-0.0222111 ( 57) 0.0220110 ( 32) 0.0218797 ( ( 2) EIGENVALUE -230.5699973744 ( 1) 0.6643819 ( 9) 0.5538258 ( 14)-0.1935187 ( 5)-0.1764297 ( 22) 0.1545105 ( 13) 0.1307861 ( 20) 0.1267417 ( 4)-0.1193263 ( 11)-0.1107506 ( 64)-0.0936851 ( 47) 0.0846188 ( 52)-0.0667536 ( 38)-0.0662830 ( 2) 0.0657970 ( 23)-0.0631008 ( 6)-0.0624149 ( 17) 0.0588119 ( 30)-0.0543837 ( 69)-0.0521681 ( 101)-0.0514283 ( 78) 0.0512228 ( 28) 0.0494937 ( 21) 0.0489821 ( 152)-0.0488456 ( 7)-0.0479821 ( 131)-0.0460045 ( 41)-0.0428065 ( 68) 0.0427389 ( 53)-0.0425392 ( 73)-0.0403616 ( 37)-0.0394437 ( 67) 0.0332882 ( 96) 0.0326351 ( 58)-0.0304630 ( 45)-0.0298817 ( 125) 0.0292998 ( 59) 0.0280790 ( 49) 0.0274405 ( 19) 0.0272198 ( 57)-0.0270539 ( 32)-0.0270123 ( 106)-0.0263726 ( 80)-0.0263033 ( 88)-0.0260931 ( 109) 0.0259340 ( 26) 0.0253164 ( 24) 0.0240428 ( 65)-0.0233422 ( 29)-0.0228705 ( 81) 0.0222505 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193034D+01 2 0.582074D-02 0.149347D+01 3 0.488533D-03 -0.230672D+00 0.177736D+01 4 0.461248D-01 0.732194D-01 0.312287D+00 0.147233D+00 5 0.135343D-01 -0.100047D+01 -0.849312D-01 -0.146794D+00 0.571060D+00 6 -0.500238D-04 -0.976344D-01 0.142268D-01 -0.229722D-02 0.677077D-02 6 6 0.805324D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192641D+01 2 -0.582079D-02 0.131914D+01 3 -0.488489D-03 0.230672D+00 0.179682D+01 4 -0.461248D-01 -0.732193D-01 -0.312286D+00 0.144216D+00 5 -0.135342D-01 0.100048D+01 0.849312D-01 0.146795D+00 0.728559D+00 6 0.499749D-04 0.976344D-01 -0.142268D-01 0.229725D-02 -0.677077D-02 6 6 0.848539D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192838D+01 2 -0.241788D-07 0.140631D+01 3 0.221868D-07 -0.294526D-07 0.178709D+01 4 -0.335231D-07 0.279421D-07 0.489223D-08 0.145725D+00 5 0.245663D-07 0.641877D-07 0.181176D-08 0.272242D-07 0.649809D+00 6 -0.244512D-07 -0.193424D-07 0.172642D-08 0.153198D-07 -0.199772D-08 6 6 0.826932D-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 Mon Nov 16 13:23:41 2009, MaxMem= 104857600 cpu: 321.1 (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 Mon Nov 16 13:23:41 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 Mon Nov 16 13:23:41 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= -0.0006056 Derivative Coupling -0.0000881530 0.0035679715 -0.0134521494 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0032053608 -0.0010853723 0.0020791680 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0091261323 -0.0008559993 -0.0027827969 0.0049658397 0.0118695425 0.0046824570 0.0368106242 0.0261545467 0.0125331914 -0.0231933267 0.0134949077 0.0011021797 0.0002210705 -0.0000236159 0.0001472262 -0.0214705866 -0.0336972326 0.0425439073 0.0084731952 0.0099083651 0.0032093973 0.0113840466 -0.0270267102 -0.0556651302 -0.0043075989 -0.0031451093 0.0049267486 -0.0004636180 0.0008387060 0.0006758011 Unscaled Gradient Difference 0.0041689455 0.0065331463 0.0044754218 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0102427431 0.0135034194 -0.0091265383 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0531499720 -0.0879468313 -0.0539621159 0.0461394948 0.0357241165 0.0824596385 -0.1159065944 0.0613180789 -0.0625776151 -0.0908229302 0.0397466381 -0.0343932770 0.0008736716 0.0008272183 0.0016052061 0.0603239461 0.0571800318 0.0718465779 -0.0038932633 -0.0089181906 0.0063375696 0.0373905196 -0.1103226065 -0.0218265203 -0.0047671049 -0.0097580503 0.0102402435 0.0031006001 0.0021130293 0.0049214092 Gradient of iOther State -0.0016233880 -0.0058371099 0.0094439072 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013874308 -0.0046006793 0.0019269828 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0140780785 0.0364173220 0.0246823426 -0.0226254694 -0.0248856517 -0.0377943393 0.0162330792 -0.0463202428 0.0147443541 0.0567807528 -0.0277186302 0.0129331768 -0.0005825354 -0.0003281004 -0.0007473008 -0.0059177310 0.0054332454 -0.0648234880 -0.0056604267 -0.0047385277 -0.0053930039 -0.0258091482 0.0675495975 0.0559192305 0.0056235874 0.0066413469 -0.0083666835 -0.0009532113 -0.0016125699 -0.0025251784 Gradient of iVec State. 0.0025455575 0.0006960365 0.0139193290 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0088553122 0.0089027401 -0.0071995555 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0390718935 -0.0515295094 -0.0292797732 0.0235140254 0.0108384649 0.0446652991 -0.0996735152 0.0149978361 -0.0478332609 -0.0340421774 0.0120280079 -0.0214601003 0.0002911362 0.0004991178 0.0008579054 0.0544062151 0.0626132773 0.0070230899 -0.0095536900 -0.0136567182 0.0009445657 0.0115813714 -0.0427730089 0.0340927102 0.0008564825 -0.0031167035 0.0018735600 0.0021473888 0.0005004594 0.0023962308 The angle between DerCp and UGrDif has cos= 0.142 and it is: 1.428 rad or : 81.82 degrees. The length**2 of DerCp is:0.0110 and GrDif is:0.0828 But the length of DerCp is:0.1049 and GrDif is:0.2877 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1049) and UGrDif(L=0.2877) is 81.82 degs Angle of Force (L=0.1808) and UGrDif(L=0.2877) is 29.03 degs Angle of Force (L=0.1808) and DerCp (L=0.1049) is 110.84 degs Projected Gradient of iVec State. -0.0000024677 -0.0001662739 -0.0000996062 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000703005 -0.0000260938 -0.0000281585 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001727475 -0.0000711402 0.0003868180 0.0003329253 -0.0003310658 -0.0003050036 0.0001926190 0.0007097266 -0.0001168493 0.0002534891 -0.0001551973 -0.0001224963 -0.0000404925 -0.0000116445 0.0000298565 0.0004772194 0.0002213532 0.0003328166 -0.0000860759 0.0000046761 -0.0001046042 -0.0009870023 -0.0001458088 0.0000206108 0.0000461571 0.0000162456 -0.0000404712 -0.0000839247 -0.0000447771 0.0000470872 Projected Ivec Gradient: RMS= 0.00015 MAX= 0.00099 Leave Link 1003 at Mon Nov 16 13:25:03 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.099673515 RMS 0.016504217 Leave Link 716 at Mon Nov 16 13:25:04 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 Mon Nov 16 13:25:04 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= 86.435017141 ECS= 2.210075586 EG= 0.230231211 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.875323939 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 120.1597457733 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 Mon Nov 16 13:25:08 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 Mon Nov 16 13:25:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:25:09 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 Mon Nov 16 13:25:09 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= 0.214210750316553 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214210750316553 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 7.85D-05 BMatP= 7.85D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-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=6.24D-04 MaxDP=3.51D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213885489364486 Delta-E= -0.000325260952 Rises=F Damp=F DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213885489364486 IErMin= 2 ErrMin= 6.03D-04 ErrMax= 6.03D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 7.85D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 Coeff-Com: -0.645D+00 0.165D+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=5.02D-04 MaxDP=2.83D-03 DE=-3.25D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213791593341341 Delta-E= -0.000093896023 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213791593341341 IErMin= 3 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.273D+00-0.822D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.821D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=6.68D-04 DE=-9.39D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213787170703540 Delta-E= -0.000004422638 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213787170703540 IErMin= 4 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 5.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D+00 0.430D+00-0.914D+00 0.162D+01 Coeff: -0.140D+00 0.430D+00-0.914D+00 0.162D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.25D-04 DE=-4.42D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213786976006134 Delta-E= -0.000000194697 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213786976006134 IErMin= 5 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-01-0.102D+00 0.229D+00-0.580D+00 0.142D+01 Coeff: 0.327D-01-0.102D+00 0.229D+00-0.580D+00 0.142D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=4.98D-05 DE=-1.95D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213786955374815 Delta-E= -0.000000020631 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213786955374815 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.156D-01-0.427D-01 0.197D+00-0.976D+00 0.181D+01 Coeff: -0.483D-02 0.156D-01-0.427D-01 0.197D+00-0.976D+00 0.181D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=3.75D-05 DE=-2.06D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213786946763591 Delta-E= -0.000000008611 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213786946763591 IErMin= 7 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.614D-02 0.192D-01-0.118D+00 0.715D+00-0.177D+01 Coeff-Com: 0.215D+01 Coeff: 0.186D-02-0.614D-02 0.192D-01-0.118D+00 0.715D+00-0.177D+01 Coeff: 0.215D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=3.25D-05 DE=-8.61D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213786941765648 Delta-E= -0.000000004998 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213786941765648 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.371D-02 0.197D-02 0.737D-01-0.657D+00 0.192D+01 Coeff-Com: -0.334D+01 0.301D+01 Coeff: 0.136D-02-0.371D-02 0.197D-02 0.737D-01-0.657D+00 0.192D+01 Coeff: -0.334D+01 0.301D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=4.06D-05 DE=-5.00D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213786937707198 Delta-E= -0.000000004058 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213786937707198 IErMin= 9 ErrMin= 5.47D-07 ErrMax= 5.47D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 8.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.202D-02 0.661D-02-0.433D-01 0.268D+00-0.711D+00 Coeff-Com: 0.139D+01-0.209D+01 0.218D+01 Coeff: 0.613D-03-0.202D-02 0.661D-02-0.433D-01 0.268D+00-0.711D+00 Coeff: 0.139D+01-0.209D+01 0.218D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=2.92D-05 DE=-4.06D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213786936259751 Delta-E= -0.000000001447 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213786936259751 IErMin=10 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04 0.188D-03-0.787D-03 0.801D-02-0.536D-01 0.132D+00 Coeff-Com: -0.133D+00 0.158D+00-0.600D+00 0.149D+01 Coeff: -0.679D-04 0.188D-03-0.787D-03 0.801D-02-0.536D-01 0.132D+00 Coeff: -0.133D+00 0.158D+00-0.600D+00 0.149D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=9.63D-06 DE=-1.45D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213786936084446 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213786936084446 IErMin=11 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 6.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.610D-03 0.135D-02-0.384D-02 0.184D-01-0.505D-01 Coeff-Com: 0.708D-01-0.874D-01 0.157D+00-0.533D+00 0.143D+01 Coeff: 0.205D-03-0.610D-03 0.135D-02-0.384D-02 0.184D-01-0.505D-01 Coeff: 0.708D-01-0.874D-01 0.157D+00-0.533D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=2.73D-06 DE=-1.75D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213786936070505 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213786936070505 IErMin=12 ErrMin= 2.83D-08 ErrMax= 2.83D-08 EMaxC= 1.00D-01 BMatC= 6.59D-14 BMatP= 8.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.316D-03-0.644D-03 0.952D-03-0.109D-02 0.134D-02 Coeff-Com: -0.403D-02 0.220D-01-0.536D-01 0.137D+00-0.489D+00 0.139D+01 Coeff: -0.107D-03 0.316D-03-0.644D-03 0.952D-03-0.109D-02 0.134D-02 Coeff: -0.403D-02 0.220D-01-0.536D-01 0.137D+00-0.489D+00 0.139D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=4.55D-07 DE=-1.39D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213786936069866 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.79D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213786936069866 IErMin=13 ErrMin= 6.79D-09 ErrMax= 6.79D-09 EMaxC= 1.00D-01 BMatC= 4.55D-15 BMatP= 6.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.903D-04 0.165D-03 0.727D-04-0.214D-02 0.601D-02 Coeff-Com: -0.806D-02 0.683D-03 0.140D-01-0.448D-01 0.166D+00-0.605D+00 Coeff-Com: 0.147D+01 Coeff: 0.311D-04-0.903D-04 0.165D-03 0.727D-04-0.214D-02 0.601D-02 Coeff: -0.806D-02 0.683D-03 0.140D-01-0.448D-01 0.166D+00-0.605D+00 Coeff: 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=6.41D-08 DE=-6.39D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213786936069809 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.91D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.213786936069809 IErMin=14 ErrMin= 1.91D-09 ErrMax= 1.91D-09 EMaxC= 1.00D-01 BMatC= 2.98D-16 BMatP= 4.55D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.391D-04-0.741D-04 0.642D-05 0.684D-03-0.201D-02 Coeff-Com: 0.281D-02-0.270D-03-0.512D-02 0.170D-01-0.642D-01 0.238D+00 Coeff-Com: -0.731D+00 0.154D+01 Coeff: -0.133D-04 0.391D-04-0.741D-04 0.642D-05 0.684D-03-0.201D-02 Coeff: 0.281D-02-0.270D-03-0.512D-02 0.170D-01-0.642D-01 0.238D+00 Coeff: -0.731D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=2.24D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.29D-09 MaxDP=2.24D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213786936070 A.U. after 15 cycles Convg = 0.3291D-08 -V/T = 1.0043 KE=-4.945006376358D+01 PE=-1.699907918252D+02 EE= 9.949489675154D+01 Leave Link 502 at Mon Nov 16 13:25:09 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 Mon Nov 16 13:25:09 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: 0.213786936070 ONIOM: gridpoint 2 method: high system: model energy: -230.569997374402 ONIOM: gridpoint 3 method: low system: real energy: 0.355648209464 ONIOM: extrapolated energy = -230.428136101008 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=0.1063) and UGrDif(L=0.2866) is 82.21 degs Angle of Force (L=0.1812) and UGrDif(L=0.2866) is 29.39 degs Angle of Force (L=0.1812) and DerCp (L=0.1063) is 111.59 degs Conical Intersection: SCoef= 0.00422600 EDif= -0.00060557 (' Scaled Projected Gradient of iVec State. ') 0.0000108297 -0.0001011655 -0.0000564953 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000823482 0.0000220989 -0.0000482939 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000825653 -0.0004297933 0.0001436461 0.0005245431 -0.0001844167 0.0000383473 -0.0002992658 0.0009602056 -0.0003808490 -0.0001208341 0.0000079027 -0.0002663576 -0.0000368913 -0.0000081850 0.0000365284 0.0007337162 0.0004673317 0.0006237630 -0.0001041434 -0.0000346819 -0.0000788238 -0.0008291598 -0.0006393319 -0.0000801998 0.0000271695 -0.0000238324 0.0000012400 -0.0000708776 -0.0000361322 0.0000674947 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:25:09 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 -0.000010830 0.000101165 0.000056495 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 -0.000082348 -0.000022099 0.000048294 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000082565 0.000429793 -0.000143646 32 6 -0.000524543 0.000184417 -0.000038347 33 6 0.000299266 -0.000960206 0.000380849 34 6 0.000120834 -0.000007903 0.000266358 35 1 0.000036891 0.000008185 -0.000036528 36 6 -0.000733716 -0.000467332 -0.000623763 37 1 0.000104143 0.000034682 0.000078824 38 6 0.000829160 0.000639332 0.000080200 39 1 -0.000027169 0.000023832 -0.000001240 40 1 0.000070878 0.000036132 -0.000067495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960206 RMS 0.000184162 Leave Link 716 at Mon Nov 16 13:25:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931168 RMS 0.000094546 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 21 22 23 24 25 26 Eigenvalues --- 0.00444 0.00535 0.00557 0.00589 0.00722 Eigenvalues --- 0.00822 0.01107 0.01387 0.01409 0.01598 Eigenvalues --- 0.01921 0.02066 0.02157 0.02195 0.02406 Eigenvalues --- 0.02845 0.03236 0.03407 0.03479 0.03637 Eigenvalues --- 0.03873 0.03944 0.04134 0.04355 0.04724 Eigenvalues --- 0.04808 0.04897 0.04946 0.04990 0.05028 Eigenvalues --- 0.05122 0.05525 0.05568 0.05947 0.06533 Eigenvalues --- 0.06985 0.07169 0.07464 0.07598 0.07812 Eigenvalues --- 0.08086 0.08176 0.08198 0.08220 0.08266 Eigenvalues --- 0.08331 0.08560 0.09037 0.09329 0.09498 Eigenvalues --- 0.10537 0.11786 0.11796 0.12115 0.12151 Eigenvalues --- 0.12512 0.12614 0.13094 0.13502 0.15195 Eigenvalues --- 0.15746 0.15959 0.16015 0.16613 0.18040 Eigenvalues --- 0.20902 0.21065 0.21897 0.21930 0.22939 Eigenvalues --- 0.23209 0.24975 0.26948 0.28112 0.29519 Eigenvalues --- 0.29892 0.30233 0.30304 0.30484 0.30560 Eigenvalues --- 0.30623 0.30709 0.30816 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33816 0.34805 0.35248 Eigenvalues --- 0.36482 0.36490 0.36535 0.36677 0.40497 Eigenvalues --- 0.42535 0.46242 0.67955 0.878581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 75.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171799 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12393 0.00000 0.00000 0.00000 0.00000 2.12393 R2 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 R3 2.88488 0.00001 0.00000 0.00008 0.00008 2.88496 R4 2.81163 0.00000 0.00000 0.00005 0.00005 2.81169 R5 2.12040 0.00000 0.00000 0.00000 0.00000 2.12040 R6 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 R7 2.92247 0.00000 0.00000 0.00025 0.00025 2.92272 R8 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 R9 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 R10 2.90996 -0.00001 0.00000 0.00028 0.00027 2.91024 R11 2.11436 -0.00001 0.00000 0.00011 0.00011 2.11447 R12 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 R13 2.87143 -0.00001 0.00000 -0.00003 -0.00003 2.87140 R14 2.92506 -0.00001 0.00000 -0.00040 -0.00040 2.92467 R15 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 R17 2.89034 -0.00001 0.00000 -0.00004 -0.00004 2.89030 R18 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 R19 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R20 2.88688 0.00000 0.00000 -0.00001 -0.00001 2.88687 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 R23 2.88222 0.00000 0.00000 -0.00004 -0.00004 2.88218 R24 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R25 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R26 2.89161 0.00000 0.00000 0.00000 0.00000 2.89161 R27 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 R28 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 R29 2.88354 0.00001 0.00000 0.00005 0.00005 2.88358 R30 2.12491 0.00000 0.00000 0.00000 0.00000 2.12490 R31 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 R32 2.80342 -0.00001 0.00000 -0.00002 -0.00002 2.80340 R33 2.63559 -0.00017 0.00000 -0.00011 -0.00011 2.63548 R34 2.77278 -0.00059 0.00000 -0.00119 -0.00119 2.77159 R35 2.63655 -0.00038 0.00000 -0.00047 -0.00047 2.63608 R36 2.02931 0.00003 0.00000 0.00007 0.00007 2.02938 R37 2.74618 0.00054 0.00000 0.00119 0.00119 2.74737 R38 2.03530 0.00003 0.00000 0.00008 0.00008 2.03538 R39 2.77138 -0.00022 0.00000 -0.00015 -0.00015 2.77123 R40 2.02932 -0.00001 0.00000 -0.00003 -0.00003 2.02930 R41 2.75046 -0.00093 0.00000 -0.00141 -0.00141 2.74904 R42 2.03252 -0.00002 0.00000 -0.00008 -0.00008 2.03244 A1 1.90066 0.00000 0.00000 0.00007 0.00007 1.90074 A2 1.86491 0.00000 0.00000 -0.00011 -0.00011 1.86479 A3 1.89712 -0.00001 0.00000 -0.00022 -0.00022 1.89690 A4 2.03975 0.00000 0.00000 0.00057 0.00057 2.04032 A5 2.03696 0.00000 0.00000 0.00054 0.00054 2.03750 A6 1.70987 0.00001 0.00000 -0.00100 -0.00100 1.70888 A7 1.88813 0.00000 0.00000 -0.00015 -0.00015 1.88798 A8 1.94499 0.00000 0.00000 0.00027 0.00027 1.94526 A9 1.87024 0.00000 0.00000 -0.00030 -0.00030 1.86993 A10 1.89245 0.00000 0.00000 0.00007 0.00007 1.89252 A11 1.91016 -0.00001 0.00000 -0.00008 -0.00008 1.91007 A12 1.95662 0.00001 0.00000 0.00018 0.00018 1.95680 A13 1.86486 0.00001 0.00000 -0.00007 -0.00007 1.86478 A14 1.90025 0.00002 0.00000 -0.00034 -0.00034 1.89991 A15 2.06483 -0.00005 0.00000 0.00083 0.00083 2.06567 A16 1.85839 -0.00001 0.00000 -0.00010 -0.00010 1.85829 A17 1.85082 0.00002 0.00000 -0.00030 -0.00030 1.85052 A18 1.91320 0.00002 0.00000 -0.00009 -0.00009 1.91310 A19 1.96176 -0.00001 0.00000 0.00067 0.00066 1.96243 A20 1.93800 -0.00001 0.00000 0.00014 0.00014 1.93814 A21 1.98143 0.00004 0.00000 -0.00023 -0.00023 1.98119 A22 1.86126 0.00001 0.00000 0.00005 0.00005 1.86131 A23 1.78404 -0.00002 0.00000 -0.00065 -0.00065 1.78339 A24 1.92858 -0.00001 0.00000 0.00000 0.00000 1.92858 A25 1.89522 0.00001 0.00000 0.00001 0.00001 1.89523 A26 1.93957 0.00002 0.00000 0.00005 0.00005 1.93962 A27 1.94312 -0.00006 0.00000 -0.00013 -0.00013 1.94299 A28 1.86553 -0.00001 0.00000 0.00002 0.00002 1.86555 A29 1.91901 0.00002 0.00000 0.00011 0.00011 1.91911 A30 1.89983 0.00001 0.00000 -0.00004 -0.00004 1.89978 A31 1.90196 0.00002 0.00000 0.00011 0.00011 1.90207 A32 1.91645 0.00000 0.00000 0.00006 0.00006 1.91651 A33 1.95286 -0.00002 0.00000 -0.00030 -0.00030 1.95256 A34 1.85186 0.00000 0.00000 -0.00005 -0.00005 1.85180 A35 1.88914 0.00000 0.00000 0.00007 0.00007 1.88921 A36 1.94808 0.00001 0.00000 0.00013 0.00013 1.94820 A37 1.90673 0.00000 0.00000 -0.00010 -0.00010 1.90663 A38 1.88417 -0.00001 0.00000 -0.00003 -0.00003 1.88414 A39 2.03160 0.00002 0.00000 0.00029 0.00029 2.03188 A40 1.85612 0.00000 0.00000 -0.00003 -0.00003 1.85609 A41 1.88295 -0.00002 0.00000 -0.00013 -0.00013 1.88283 A42 1.89471 0.00000 0.00000 -0.00002 -0.00002 1.89469 A43 1.92571 0.00001 0.00000 0.00014 0.00014 1.92585 A44 1.89259 0.00000 0.00000 -0.00005 -0.00005 1.89254 A45 1.94662 -0.00002 0.00000 -0.00022 -0.00022 1.94640 A46 1.87093 0.00000 0.00000 0.00002 0.00002 1.87095 A47 1.91436 0.00000 0.00000 0.00012 0.00012 1.91448 A48 1.91192 0.00001 0.00000 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2.10414 0.00002 0.00000 0.00006 0.00006 2.10420 A68 2.08289 -0.00010 0.00000 -0.00015 -0.00015 2.08274 A69 2.09256 0.00007 0.00000 -0.00010 -0.00010 2.09245 A70 2.01740 -0.00004 0.00000 0.00009 0.00009 2.01749 A71 2.15798 0.00005 0.00000 0.00022 0.00022 2.15820 A72 2.10576 -0.00001 0.00000 -0.00021 -0.00021 2.10555 A73 1.45343 -0.00013 0.00000 -0.00038 -0.00038 1.45304 A74 2.08955 0.00012 0.00000 0.00084 0.00084 2.09039 A75 2.08927 0.00008 0.00000 0.00105 0.00105 2.09033 A76 2.08248 0.00001 0.00000 0.00027 0.00027 2.08275 A77 2.09365 -0.00025 0.00000 -0.00063 -0.00063 2.09302 A78 2.10315 0.00024 0.00000 0.00050 0.00050 2.10365 D1 2.77729 0.00000 0.00000 -0.00135 -0.00135 2.77594 D2 0.69845 0.00000 0.00000 -0.00150 -0.00150 0.69695 D3 -1.44797 -0.00001 0.00000 -0.00169 -0.00169 -1.44966 D4 0.64450 0.00000 0.00000 -0.00174 -0.00174 0.64276 D5 -1.43434 0.00000 0.00000 -0.00189 -0.00189 -1.43623 D6 2.70242 -0.00001 0.00000 -0.00208 -0.00208 2.70034 D7 -1.54465 -0.00001 0.00000 -0.00200 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0.00000 0.00113 0.00113 -1.27737 D27 2.81920 -0.00001 0.00000 0.00121 0.00121 2.82041 D28 -1.28654 0.00000 0.00000 0.00154 0.00154 -1.28500 D29 2.91325 0.00001 0.00000 0.00093 0.00093 2.91418 D30 0.72777 0.00000 0.00000 0.00100 0.00100 0.72877 D31 2.99699 -0.00001 0.00000 0.00186 0.00186 2.99885 D32 0.91359 0.00000 0.00000 0.00125 0.00125 0.91484 D33 -1.27189 -0.00001 0.00000 0.00133 0.00133 -1.27057 D34 1.64637 0.00001 0.00000 0.00005 0.00005 1.64642 D35 -0.40077 0.00000 0.00000 -0.00001 -0.00001 -0.40077 D36 -2.52172 0.00001 0.00000 0.00011 0.00011 -2.52162 D37 -2.51970 0.00001 0.00000 0.00032 0.00032 -2.51939 D38 1.71634 0.00000 0.00000 0.00026 0.00026 1.71660 D39 -0.40461 0.00001 0.00000 0.00037 0.00037 -0.40424 D40 -0.54414 0.00000 0.00000 0.00005 0.00005 -0.54409 D41 -2.59128 -0.00001 0.00000 -0.00001 -0.00001 -2.59129 D42 1.57095 0.00000 0.00000 0.00010 0.00010 1.57105 D43 -2.55658 0.00000 0.00000 0.00022 0.00022 -2.55636 D44 -0.53511 0.00001 0.00000 0.00025 0.00025 -0.53486 D45 1.63815 0.00000 0.00000 0.00025 0.00025 1.63839 D46 -0.45545 0.00000 0.00000 0.00022 0.00022 -0.45523 D47 1.56602 0.00000 0.00000 0.00025 0.00025 1.56627 D48 -2.54391 0.00000 0.00000 0.00025 0.00025 -2.54366 D49 1.58267 0.00001 0.00000 0.00028 0.00028 1.58295 D50 -2.67905 0.00001 0.00000 0.00031 0.00031 -2.67874 D51 -0.50579 0.00001 0.00000 0.00031 0.00031 -0.50548 D52 -0.48722 0.00001 0.00000 0.00040 0.00040 -0.48683 D53 1.52425 0.00001 0.00000 0.00028 0.00029 1.52453 D54 -2.62433 0.00002 0.00000 0.00043 0.00044 -2.62390 D55 -2.58320 0.00001 0.00000 0.00040 0.00040 -2.58280 D56 -0.57173 0.00000 0.00000 0.00029 0.00029 -0.57144 D57 1.56288 0.00001 0.00000 0.00044 0.00044 1.56332 D58 1.66831 0.00000 0.00000 0.00035 0.00035 1.66866 D59 -2.60340 0.00000 0.00000 0.00024 0.00024 -2.60316 D60 -0.46879 0.00001 0.00000 0.00039 0.00039 -0.46841 D61 -1.03134 0.00000 0.00000 -0.00004 -0.00004 -1.03138 D62 1.01285 0.00001 0.00000 0.00004 0.00003 1.01288 D63 3.11959 0.00001 0.00000 -0.00014 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0.00000 -0.00121 -0.00121 0.59855 D83 2.71286 0.00000 0.00000 -0.00100 -0.00100 2.71185 D84 -1.50923 0.00000 0.00000 -0.00133 -0.00133 -1.51056 D85 -1.44070 0.00000 0.00000 -0.00131 -0.00131 -1.44200 D86 0.67240 0.00000 0.00000 -0.00110 -0.00110 0.67130 D87 2.73350 0.00000 0.00000 -0.00143 -0.00142 2.73207 D88 1.16433 0.00002 0.00000 0.00276 0.00276 1.16709 D89 -2.03972 -0.00008 0.00000 -0.00112 -0.00112 -2.04084 D90 -0.92741 0.00004 0.00000 0.00258 0.00258 -0.92483 D91 2.15172 -0.00006 0.00000 -0.00130 -0.00130 2.15043 D92 -3.07115 0.00004 0.00000 0.00237 0.00237 -3.06878 D93 0.00798 -0.00006 0.00000 -0.00151 -0.00151 0.00647 D94 2.95866 0.00002 0.00000 -0.00254 -0.00254 2.95612 D95 -0.12257 0.00003 0.00000 -0.00339 -0.00339 -0.12596 D96 -0.12335 0.00011 0.00000 0.00114 0.00114 -0.12221 D97 3.07860 0.00012 0.00000 0.00029 0.00029 3.07889 D98 2.47117 0.00001 0.00000 0.00173 0.00173 2.47290 D99 -0.57926 0.00010 0.00000 0.00413 0.00413 -0.57513 D100 -0.72808 -0.00007 0.00000 -0.00181 -0.00181 -0.72989 D101 2.50468 0.00001 0.00000 0.00059 0.00059 2.50527 D102 0.12170 0.00015 0.00000 0.00034 0.00034 0.12204 D103 -2.95151 0.00010 0.00000 -0.00133 -0.00133 -2.95283 D104 -3.08026 0.00014 0.00000 0.00119 0.00119 -3.07907 D105 0.12972 0.00009 0.00000 -0.00047 -0.00047 0.12925 D106 1.24851 0.00004 0.00000 0.00107 0.00107 1.24958 D107 -2.93186 0.00008 0.00000 0.00225 0.00225 -2.92962 D108 -1.98475 -0.00005 0.00000 -0.00134 -0.00134 -1.98609 D109 0.11806 -0.00002 0.00000 -0.00017 -0.00017 0.11789 D110 -2.50620 0.00003 0.00000 0.00083 0.00083 -2.50536 D111 0.73029 0.00004 0.00000 -0.00084 -0.00084 0.72945 D112 0.56922 0.00009 0.00000 0.00246 0.00246 0.57168 D113 -2.47747 0.00010 0.00000 0.00079 0.00079 -2.47669 D114 1.98718 0.00006 0.00000 -0.00096 -0.00096 1.98622 D115 -1.24992 0.00006 0.00000 0.00078 0.00078 -1.24915 D116 -0.11590 -0.00002 0.00000 -0.00192 -0.00192 -0.11782 D117 2.93019 -0.00002 0.00000 -0.00019 -0.00019 2.93000 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.007611 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-2.716450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 13:25:11 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 -0.305869 1.988289 2.109057 2 1 0 -0.500223 0.882925 2.169270 3 1 0 -0.982143 2.517375 2.835827 4 6 0 -0.430523 2.379939 0.638768 5 1 0 -0.626370 3.483521 0.585961 6 1 0 -1.282644 1.844036 0.141915 7 6 0 0.926413 2.065232 -0.033365 8 1 0 1.330691 1.144293 0.465435 9 1 0 0.744983 1.792309 -1.106006 10 6 0 2.045677 3.119780 0.049516 11 1 0 2.166520 3.534098 1.081865 12 1 0 1.828970 3.990877 -0.622938 13 6 0 3.429032 2.559211 -0.234925 14 1 0 3.661109 2.714080 -1.321077 15 1 0 3.463490 1.453056 -0.048677 16 6 0 4.492956 3.239048 0.628321 17 1 0 5.449259 3.302713 0.045870 18 1 0 4.188778 4.296970 0.843476 19 6 0 4.766624 2.459543 1.913325 20 1 0 3.842725 1.887730 2.203875 21 1 0 5.555482 1.693322 1.691616 22 6 0 5.210402 3.277482 3.121723 23 1 0 6.155832 3.834746 2.889515 24 1 0 4.419612 4.042901 3.342006 25 6 0 5.422579 2.392111 4.351575 26 1 0 5.875958 1.427413 4.001192 27 1 0 6.135355 2.853149 5.086157 28 6 0 4.097553 2.036369 5.019561 29 1 0 4.157725 1.045882 5.548431 30 1 0 3.815924 2.833155 5.761018 31 6 0 3.156493 2.019945 3.872870 32 6 0 3.209888 1.082085 2.842055 33 6 0 2.040763 2.969686 3.807737 34 6 0 2.090699 1.122938 2.010402 35 1 0 4.001900 0.364873 2.734426 36 6 0 1.648849 3.563926 2.540083 37 1 0 1.567774 3.291422 4.720350 38 6 0 1.155328 2.224293 2.260688 39 1 0 1.871312 0.376016 1.270709 40 1 0 0.968514 4.396843 2.528405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123935 0.000000 3 H 1.124932 1.829747 0.000000 4 C 1.526655 2.142042 2.269413 0.000000 5 H 2.158300 3.047274 2.474249 1.122068 0.000000 6 H 2.201033 2.376149 2.792999 1.122571 1.820928 7 C 2.472734 2.878323 3.475526 1.546635 2.192314 8 H 2.468229 2.514679 3.585152 2.158411 3.052311 9 H 3.388116 3.620075 4.364255 2.184344 2.757455 10 C 3.324417 3.997309 4.158618 2.650688 2.749530 11 H 3.091498 3.914421 3.744888 2.876291 2.837026 12 H 4.003960 4.783401 4.694317 3.048333 2.783441 13 C 4.446312 4.901952 5.374917 3.961268 4.239633 14 H 5.294291 5.731696 6.235249 4.549077 4.755135 15 H 4.376112 4.577702 5.405255 4.061407 4.610044 16 C 5.175491 5.732161 5.947319 4.997882 5.125336 17 H 6.253475 6.764653 7.054328 5.981210 6.102266 18 H 5.208988 5.949803 5.820209 5.005482 4.890160 19 C 5.098096 5.503718 5.822601 5.351745 5.647550 20 H 4.150896 4.457805 4.906645 4.577387 5.013682 21 H 5.883596 6.128332 6.687961 6.116550 6.530128 22 C 5.754716 6.265166 6.245567 6.228216 6.367138 23 H 6.765509 7.316766 7.258722 7.110724 7.171331 24 H 5.298280 5.963685 5.635814 5.796270 5.776732 25 C 6.164988 6.489967 6.582829 6.931369 7.208384 26 H 6.489202 6.656432 7.041281 7.210056 7.627035 27 H 7.148459 7.511385 7.472316 7.944428 8.146782 28 C 5.278586 5.531197 5.550079 6.309743 6.638261 29 H 5.713239 5.756888 5.995144 6.851023 7.311344 30 H 5.571337 5.944172 5.628313 6.668970 6.851144 31 C 3.885871 4.191257 4.295486 4.843108 5.220716 32 C 3.703922 3.775874 4.430938 4.448762 5.057047 33 C 3.058650 3.673657 3.207360 4.061701 4.213961 34 C 2.549923 2.606861 3.473923 3.133368 3.870898 35 H 4.645799 4.566934 5.429938 5.300816 5.980197 36 C 2.547418 3.455977 2.846902 3.056241 3.000280 37 H 3.468075 4.072527 3.263840 4.635008 4.684479 38 C 1.487880 2.132715 2.232815 2.273713 2.750420 39 H 2.835907 2.586222 3.895794 3.116649 4.045229 40 H 2.756998 3.825413 2.726164 3.097730 2.674117 6 7 8 9 10 6 H 0.000000 7 C 2.227012 0.000000 8 H 2.724669 1.122663 0.000000 9 H 2.381439 1.121588 1.797889 0.000000 10 C 3.565638 1.540030 2.141669 2.188428 0.000000 11 H 3.954307 2.222425 2.605718 3.137096 1.118930 12 H 3.856950 2.206878 3.088022 2.498416 1.121590 13 C 4.780519 2.558856 2.625935 2.924215 1.519479 14 H 5.228577 3.091564 3.329671 3.065895 2.157022 15 H 4.766023 2.609934 2.215508 2.936548 2.190389 16 C 5.961560 3.812598 3.796638 4.375871 2.517621 17 H 6.888793 4.689752 4.668770 5.073297 3.408496 18 H 6.037012 4.048769 4.272113 4.683324 2.570803 19 C 6.333276 4.323461 3.953721 5.072983 3.363518 20 H 5.524761 3.679895 3.144072 4.534360 3.064081 21 H 7.013148 4.954004 4.433262 5.565733 4.129165 22 C 7.286540 5.456803 5.163190 6.326089 4.413480 23 H 8.175766 6.246698 6.032968 7.029440 5.046796 24 H 6.898645 5.244688 5.120354 6.192969 4.162716 25 C 7.936096 6.288884 5.779505 7.212825 5.517307 26 H 8.143290 6.417357 5.765518 7.248691 5.757682 27 H 8.971651 7.345978 6.881574 8.277944 6.493405 28 C 7.264636 5.965654 5.402906 6.987264 5.485009 29 H 7.711360 6.529694 5.817101 7.515683 6.244987 30 H 7.651671 6.520266 6.088665 7.594080 5.986416 31 C 5.801457 4.498220 3.963702 5.536822 4.130567 32 C 5.296618 3.801168 3.030442 4.708222 3.647720 33 C 5.074482 4.100473 3.873919 5.216333 3.761219 34 C 3.923094 2.533865 1.721916 3.459915 2.799014 35 H 6.069221 4.473312 3.590429 5.233928 4.315677 36 C 4.159673 3.064414 3.203126 4.153259 2.560793 37 H 5.584073 4.951030 4.771863 6.072129 4.698355 38 C 3.252306 2.310927 2.102400 3.419008 2.546350 39 H 3.657416 2.333859 1.237331 2.987186 3.008315 40 H 4.156905 3.464224 3.868605 4.476885 2.989324 11 12 13 14 15 11 H 0.000000 12 H 1.796925 0.000000 13 C 2.068399 2.181838 0.000000 14 H 2.946244 2.339731 1.121414 0.000000 15 H 2.700183 3.072778 1.122254 1.802287 0.000000 16 C 2.388527 3.037716 1.529480 2.183510 2.169768 17 H 3.450101 3.745312 2.170935 2.326480 2.715409 18 H 2.174472 2.795130 2.181736 2.732996 3.067544 19 C 2.933690 4.172221 2.532601 3.427581 2.561373 20 H 2.603670 4.058239 2.563157 3.625069 2.325242 21 H 3.904525 4.952050 2.997185 3.702285 2.731809 22 C 3.673158 5.095635 3.867336 4.738798 4.053600 23 H 4.390057 5.575252 4.338728 5.020819 4.642642 24 H 3.231647 4.736550 3.997127 4.907692 4.372436 25 C 4.753636 6.341597 5.003812 5.948564 4.907348 26 H 5.169190 6.658231 5.021266 5.906574 4.714032 27 H 5.678881 7.241073 5.976998 6.869780 5.955304 28 C 4.634386 6.387829 5.322585 6.391672 5.140946 29 H 5.486923 7.223703 6.022323 7.086583 5.654677 30 H 5.010622 6.785514 6.014655 7.084788 5.981759 31 C 3.326021 5.085192 4.151996 5.264366 3.974184 32 C 3.193627 4.730135 3.420195 4.494294 2.925451 33 C 2.786531 4.551765 4.294054 5.384755 4.381352 34 C 2.584884 3.902314 2.982534 4.012067 2.496666 35 H 4.017906 5.398280 3.736355 4.699152 3.036395 36 C 1.547667 3.196785 3.446618 4.436214 3.801365 37 H 3.695398 5.395201 5.343704 6.419831 5.451325 38 C 2.031680 3.448174 3.392637 4.398622 3.354934 39 H 3.177466 4.081042 3.075673 3.922662 2.331486 40 H 2.066888 3.291831 4.131227 4.990017 4.640273 16 17 18 19 20 16 C 0.000000 17 H 1.121524 0.000000 18 H 1.121613 1.792634 0.000000 19 C 1.527664 2.159703 2.203321 0.000000 20 H 2.175139 3.039755 2.788346 1.124713 0.000000 21 H 2.156113 2.304323 3.060425 1.121849 1.798260 22 C 2.594852 3.085217 2.696939 1.525185 2.155087 23 H 2.869322 2.978023 2.875627 2.184955 3.100232 24 H 2.831191 3.531651 2.522000 2.160687 2.504577 25 C 3.929900 4.401023 4.178218 2.525843 2.713476 26 H 4.070746 4.398113 4.588257 2.579748 2.752504 27 H 4.766412 5.106596 4.886115 3.477816 3.807326 28 C 4.570095 5.307385 4.749560 3.205531 2.831099 29 H 5.397206 6.086010 5.719015 3.947554 3.463234 30 H 5.193043 5.962481 5.144316 3.980974 3.680736 31 C 3.714760 4.642004 3.927809 2.574021 1.809404 32 C 3.346546 4.214810 3.909991 2.276699 1.206988 33 C 4.024238 5.087277 3.893904 3.358476 2.643874 34 C 3.486963 4.459902 3.979715 2.992743 1.921440 35 H 3.596901 4.237226 4.367151 2.376269 1.620468 36 C 3.442285 4.553289 3.141189 3.366454 2.781324 37 H 5.030322 6.075921 4.786538 4.336365 3.671295 38 C 3.851507 4.950378 3.937803 3.635583 2.708986 39 H 3.934798 4.781996 4.574610 3.624482 2.653779 40 H 4.168033 5.238051 3.635802 4.307795 3.829107 21 22 23 24 25 21 H 0.000000 22 C 2.161909 0.000000 23 H 2.526080 1.121741 0.000000 24 H 3.087800 1.122381 1.806249 0.000000 25 C 2.753425 1.530175 2.180934 2.179513 0.000000 26 H 2.346818 2.153877 2.666347 3.065330 1.122035 27 H 3.633780 2.212373 2.406073 2.720541 1.122594 28 C 3.649445 2.525981 3.465223 2.635163 1.525926 29 H 4.153062 3.460791 4.340510 3.730820 2.201057 30 H 4.570045 3.017925 3.837171 2.771199 2.182290 31 C 3.258788 2.522729 3.640951 2.443284 2.345807 32 C 2.683083 2.983293 4.032119 3.237254 2.981747 33 C 4.296547 3.257601 4.304097 2.650965 3.473619 34 C 3.525859 3.950904 4.965083 3.965247 4.265361 35 H 2.294743 3.177069 4.086991 3.751203 2.956888 36 C 4.413710 3.620085 4.528614 2.923974 4.346917 37 H 5.256327 3.978008 4.969652 3.255386 3.975460 38 C 4.468459 4.277174 5.290938 3.890004 4.754934 39 H 3.935170 4.795235 5.739378 4.922413 5.115453 40 H 5.389760 4.427032 5.230165 3.563327 5.213597 26 27 28 29 30 26 H 0.000000 27 H 1.810292 0.000000 28 C 2.137902 2.196406 0.000000 29 H 2.343467 2.718626 1.124450 0.000000 30 H 3.052349 2.415697 1.124252 1.832038 0.000000 31 C 2.786225 3.322636 1.483497 2.181460 2.158996 32 C 2.927590 4.090356 2.537743 2.867782 3.457437 33 C 4.138206 4.291109 2.563198 3.348517 2.642943 34 C 4.287672 5.367786 3.730530 4.098314 4.468597 35 H 2.499156 4.034077 2.832823 2.899427 3.909893 36 C 4.956609 5.207343 3.804917 4.656733 3.950274 37 H 4.748913 4.603118 2.839801 3.526473 2.519361 38 C 5.093989 5.760156 4.037745 4.605681 4.438671 39 H 4.959653 6.235053 4.665491 4.896459 5.475575 40 H 5.921962 5.968361 4.644199 5.524542 4.582866 31 32 33 34 35 31 C 0.000000 32 C 1.394636 0.000000 33 C 1.466664 2.421245 0.000000 34 C 2.325795 1.394954 2.577476 0.000000 35 H 2.179457 1.073900 3.432653 2.179808 0.000000 36 C 2.536373 2.947467 1.453844 2.536576 3.975998 37 H 2.204292 3.332521 1.077078 3.509928 4.293432 38 C 2.577897 2.421537 1.932089 1.466474 3.432906 39 H 3.335481 2.181616 3.632127 1.073857 2.584956 40 H 3.499212 4.013696 2.196176 3.499440 5.049818 36 37 38 39 40 36 C 0.000000 37 H 2.198726 0.000000 38 C 1.454731 2.712714 0.000000 39 H 3.438542 4.526781 2.215585 0.000000 40 H 1.075520 2.526993 2.196940 4.308583 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): 0.9503828 0.4905899 0.3811187 Leave Link 202 at Mon Nov 16 13:25:12 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 Mon Nov 16 13:25:12 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= 584.910979509 ECS= 6.699287619 EG= 0.775517503 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.385784631 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 679.8256361399 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 Mon Nov 16 13:25:12 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 Mon Nov 16 13:25:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:25:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Mon Nov 16 13:25:12 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= 0.357441379934585 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.357441379934585 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 4.01D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.13D-05 MaxDP=4.96D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.357427820847875 Delta-E= -0.000013559087 Rises=F Damp=F DIIS: error= 9.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.357427820847875 IErMin= 2 ErrMin= 9.66D-05 ErrMax= 9.66D-05 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 4.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D+00 0.150D+01 Coeff: -0.499D+00 0.150D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=3.29D-04 DE=-1.36D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.357424910548616 Delta-E= -0.000002910299 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.357424910548616 IErMin= 3 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00-0.659D+00 0.147D+01 Coeff: 0.184D+00-0.659D+00 0.147D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.44D-04 DE=-2.91D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.357424627103569 Delta-E= -0.000000283445 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.357424627103569 IErMin= 4 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 6.77D-09 BMatP= 2.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.461D+00-0.121D+01 0.187D+01 Coeff: -0.124D+00 0.461D+00-0.121D+01 0.187D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=9.31D-06 MaxDP=1.43D-04 DE=-2.83D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.357424468786235 Delta-E= -0.000000158317 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.357424468786235 IErMin= 5 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 6.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.106D-01 0.236D-01-0.944D+00 0.191D+01 Coeff: -0.347D-02 0.106D-01 0.236D-01-0.944D+00 0.191D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.63D-04 DE=-1.58D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.357424338697683 Delta-E= -0.000000130089 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.357424338697683 IErMin= 6 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-03 0.299D-02 0.988D-02-0.163D+00-0.278D+00 0.143D+01 Coeff: -0.598D-03 0.299D-02 0.988D-02-0.163D+00-0.278D+00 0.143D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.60D-06 MaxDP=1.15D-04 DE=-1.30D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.357424275989274 Delta-E= -0.000000062708 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.357424275989274 IErMin= 7 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.111D-01 0.329D-01-0.327D-01-0.266D+00-0.263D+00 Coeff-Com: 0.154D+01 Coeff: 0.337D-02-0.111D-01 0.329D-01-0.327D-01-0.266D+00-0.263D+00 Coeff: 0.154D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=1.15D-04 DE=-6.27D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.357424239801730 Delta-E= -0.000000036188 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.357424239801730 IErMin= 8 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.547D-02-0.170D-01 0.329D-01 0.115D+00-0.551D+00 Coeff-Com: 0.302D+00 0.111D+01 Coeff: -0.107D-02 0.547D-02-0.170D-01 0.329D-01 0.115D+00-0.551D+00 Coeff: 0.302D+00 0.111D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=4.26D-05 DE=-3.62D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.357424230990205 Delta-E= -0.000000008812 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.357424230990205 IErMin= 9 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-03-0.347D-02 0.739D-02-0.275D-03-0.495D-01 0.986D-01 Coeff-Com: -0.305D+00-0.131D+00 0.138D+01 Coeff: 0.887D-03-0.347D-02 0.739D-02-0.275D-03-0.495D-01 0.986D-01 Coeff: -0.305D+00-0.131D+00 0.138D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.50D-05 DE=-8.81D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.357424227742627 Delta-E= -0.000000003248 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.357424227742627 IErMin=10 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-03-0.132D-02 0.963D-03 0.161D-02 0.200D-01 0.896D-02 Coeff-Com: -0.145D+00-0.189D+00 0.629D+00 0.675D+00 Coeff: 0.402D-03-0.132D-02 0.963D-03 0.161D-02 0.200D-01 0.896D-02 Coeff: -0.145D+00-0.189D+00 0.629D+00 0.675D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=4.67D-06 DE=-3.25D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.357424227393381 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.357424227393381 IErMin=11 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 7.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.123D-02 0.347D-02-0.786D-02 0.702D-02-0.630D-02 Coeff-Com: 0.469D-01 0.367D-01-0.278D+00-0.136D+00 0.134D+01 Coeff: 0.331D-03-0.123D-02 0.347D-02-0.786D-02 0.702D-02-0.630D-02 Coeff: 0.469D-01 0.367D-01-0.278D+00-0.136D+00 0.134D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=3.47D-06 DE=-3.49D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.357424227332217 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.357424227332217 IErMin=12 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 9.74D-13 BMatP= 5.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.340D-03 0.359D-03 0.171D-02 0.123D-02-0.182D-02 Coeff-Com: -0.127D-01-0.164D-01 0.780D-01 0.570D-01-0.657D+00 0.155D+01 Coeff: 0.104D-03-0.340D-03 0.359D-03 0.171D-02 0.123D-02-0.182D-02 Coeff: -0.127D-01-0.164D-01 0.780D-01 0.570D-01-0.657D+00 0.155D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=1.21D-06 DE=-6.12D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.357424227318461 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.357424227318461 IErMin=13 ErrMin= 4.44D-08 ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 9.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.192D-03 0.546D-03-0.102D-02 0.741D-03 0.146D-03 Coeff-Com: -0.522D-03 0.175D-02-0.335D-02-0.330D-02 0.598D-01-0.500D+00 Coeff-Com: 0.145D+01 Coeff: 0.490D-04-0.192D-03 0.546D-03-0.102D-02 0.741D-03 0.146D-03 Coeff: -0.522D-03 0.175D-02-0.335D-02-0.330D-02 0.598D-01-0.500D+00 Coeff: 0.145D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=5.33D-07 DE=-1.38D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.357424227314709 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.357424227314709 IErMin=14 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 1.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-06 0.981D-05-0.611D-04 0.169D-03-0.121D-03-0.207D-03 Coeff-Com: 0.231D-03-0.275D-03 0.823D-03 0.490D-03-0.688D-02 0.788D-01 Coeff-Com: -0.485D+00 0.141D+01 Coeff: 0.124D-06 0.981D-05-0.611D-04 0.169D-03-0.121D-03-0.207D-03 Coeff: 0.231D-03-0.275D-03 0.823D-03 0.490D-03-0.688D-02 0.788D-01 Coeff: -0.485D+00 0.141D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.56D-07 DE=-3.75D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.357424227316301 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.16D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.357424227314709 IErMin=15 ErrMin= 4.16D-09 ErrMax= 4.16D-09 EMaxC= 1.00D-01 BMatC= 2.65D-15 BMatP= 1.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.514D-04 0.146D-03-0.227D-03 0.111D-03 0.859D-04 Coeff-Com: -0.221D-03 0.167D-03 0.136D-03-0.368D-03 0.206D-02-0.539D-02 Coeff-Com: 0.455D-01-0.450D+00 0.141D+01 Coeff: 0.126D-04-0.514D-04 0.146D-03-0.227D-03 0.111D-03 0.859D-04 Coeff: -0.221D-03 0.167D-03 0.136D-03-0.368D-03 0.206D-02-0.539D-02 Coeff: 0.455D-01-0.450D+00 0.141D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=5.37D-08 DE= 1.59D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.75D-09 MaxDP=5.37D-08 DE= 1.59D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.357424227316 A.U. after 16 cycles Convg = 0.3748D-08 -V/T = 1.0025 KE=-1.443866287651D+02 PE=-1.155549400993D+03 EE= 6.204678178455D+02 Leave Link 502 at Mon Nov 16 13:25:13 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 Mon Nov 16 13:25:13 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 13:25:13 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 203.7765831158 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 Mon Nov 16 13:25:13 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 1.733D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Mon Nov 16 13:25:13 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:25:13 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= -230.907425946864 Leave Link 401 at Mon Nov 16 13:25:15 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 Mon Nov 16 13:25:16 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 0.000000 CU -0.000001 UV 0.000000 TOTAL -230.570130 ITN= 1 MaxIt= 64 E= -230.5701282350 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701310175 DE=-2.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701323677 DE=-1.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701332257 DE=-8.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5701338634 DE=-6.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5701342504 DE=-3.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5701345152 DE=-2.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5701346774 DE=-1.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5701347837 DE=-1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5701348499 DE=-6.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5701348925 DE=-4.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5701349193 DE=-2.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5701349364 DE=-1.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5701349472 DE=-1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5701349540 DE=-6.85D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5704509545 ( 9) 0.7527385 ( 1)-0.4404994 ( 22) 0.2100375 ( 20) 0.1719850 ( 14) 0.1278379 ( 64)-0.1273764 ( 5) 0.1165716 ( 38)-0.0902371 ( 2) 0.0898920 ( 13)-0.0860300 ( 23)-0.0855333 ( 6)-0.0846765 ( 4) 0.0786456 ( 11) 0.0730400 ( 78) 0.0695156 ( 21) 0.0666272 ( 152)-0.0663106 ( 7)-0.0653417 ( 131)-0.0624923 ( 68) 0.0580138 ( 53)-0.0577205 ( 47)-0.0559276 ( 96) 0.0444059 ( 52) 0.0440230 ( 45)-0.0405054 ( 17)-0.0385701 ( 19) 0.0373003 ( 30) 0.0360292 ( 106)-0.0357027 ( 109) 0.0352065 ( 69) 0.0345420 ( 26) 0.0345031 ( 101) 0.0340704 ( 28)-0.0327799 ( 81) 0.0303024 ( 41) 0.0282948 ( 48)-0.0275754 ( 128) 0.0273048 ( 73) 0.0268060 ( 43)-0.0267588 ( 37) 0.0259543 ( 77)-0.0257422 ( 108)-0.0249106 ( 154) 0.0223176 ( 67)-0.0219774 ( 166)-0.0219253 ( 105) 0.0210458 ( 56)-0.0210291 ( 58) 0.0200868 ( 46) 0.0198787 ( ( 2) EIGENVALUE -230.5701349583 ( 1) 0.7353655 ( 9) 0.4506521 ( 14)-0.2139210 ( 5)-0.1951884 ( 13) 0.1443471 ( 4)-0.1316798 ( 22) 0.1255857 ( 11)-0.1222240 ( 20) 0.1030256 ( 47) 0.0935002 ( 64)-0.0762434 ( 52)-0.0737433 ( 17) 0.0648003 ( 30)-0.0602316 ( 69)-0.0577406 ( 101)-0.0568684 ( 28) 0.0547728 ( 38)-0.0539594 ( 2) 0.0535122 ( 23)-0.0512685 ( 6)-0.0506582 ( 41)-0.0473243 ( 73)-0.0446919 ( 37)-0.0435056 ( 78) 0.0416615 ( 21) 0.0398383 ( 152)-0.0397061 ( 7)-0.0390431 ( 131)-0.0374175 ( 67) 0.0367444 ( 68) 0.0347549 ( 53)-0.0345846 ( 58)-0.0336077 ( 125) 0.0323528 ( 59) 0.0309931 ( 49) 0.0303306 ( 57)-0.0299242 ( 32)-0.0298177 ( 80)-0.0290701 ( 88)-0.0288294 ( 24) 0.0266105 ( 96) 0.0265758 ( 65)-0.0258112 ( 29)-0.0253309 ( 45)-0.0242529 ( 91) 0.0233807 ( 55)-0.0225913 ( 19) 0.0221927 ( 106)-0.0214128 ( 3)-0.0211145 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193305D+01 2 0.526126D-02 0.161018D+01 3 0.105396D-02 -0.207777D+00 0.176532D+01 4 0.414379D-01 0.170053D+00 0.280691D+00 0.148488D+00 5 0.318247D-01 -0.900851D+00 -0.198387D+00 -0.131914D+00 0.465393D+00 6 -0.274149D-03 -0.879257D-01 0.326137D-01 -0.205165D-02 0.158108D-01 6 6 0.775691D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192384D+01 2 -0.526138D-02 0.120281D+01 3 -0.105395D-02 0.207777D+00 0.180899D+01 4 -0.414379D-01 -0.170053D+00 -0.280691D+00 0.142376D+00 5 -0.318247D-01 0.900850D+00 0.198387D+00 0.131914D+00 0.834260D+00 6 0.274117D-03 0.879257D-01 -0.326136D-01 0.205178D-02 -0.158108D-01 6 6 0.877242D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192845D+01 2 -0.572901D-07 0.140649D+01 3 0.371686D-08 0.100914D-07 0.178715D+01 4 0.268247D-07 0.455606D-08 -0.142537D-06 0.145432D+00 5 -0.206408D-08 -0.262496D-06 -0.824130D-08 0.435100D-07 0.649826D+00 6 -0.163337D-07 -0.561836D-08 0.865321D-08 0.643524D-07 0.160911D-08 6 6 0.826467D-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 Mon Nov 16 13:30:28 2009, MaxMem= 104857600 cpu: 308.8 (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 Mon Nov 16 13:30:28 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 Mon Nov 16 13:30:28 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= -0.0003160 Derivative Coupling 0.0004913559 0.0043544057 -0.0122664848 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016310911 0.0008609359 0.0007060965 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0012356467 -0.0132379965 -0.0102995542 0.0112916668 0.0164279029 0.0161358797 0.0189403589 0.0337150701 0.0032603033 -0.0350683077 0.0185522581 -0.0037537586 0.0003354676 0.0000938669 0.0003689463 -0.0120594056 -0.0242656332 0.0509183176 0.0075720296 0.0082241590 0.0039730566 0.0161854567 -0.0414301854 -0.0565542031 -0.0048118991 -0.0043959894 0.0061706478 -0.0000099854 0.0011012058 0.0013407531 Unscaled Gradient Difference 0.0040705862 0.0042197886 0.0119410798 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0116470264 0.0135955504 -0.0099087501 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0562052108 -0.0839196325 -0.0503650599 0.0415668776 0.0275542483 0.0765060427 -0.1321195390 0.0441421217 -0.0669425336 -0.0740405588 0.0305060292 -0.0336186925 0.0007131118 0.0008056252 0.0014565114 0.0699596326 0.0739418183 0.0448389897 -0.0085587615 -0.0142164580 0.0042604083 0.0294337098 -0.0905885625 0.0104747192 -0.0021442378 -0.0076032143 0.0070487617 0.0032669418 0.0015626856 0.0043085233 Gradient of iOther State -0.0015733926 -0.0046104835 0.0057863016 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021419859 -0.0046347315 0.0023722182 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0156402632 0.0346649940 0.0228027697 -0.0206674862 -0.0206552451 -0.0348283702 0.0246251869 -0.0383738833 0.0171994738 0.0484732243 -0.0231247945 0.0127281102 -0.0004733427 -0.0003074075 -0.0006872495 -0.0112477814 -0.0031875734 -0.0517092264 -0.0032577869 -0.0020608548 -0.0042955463 -0.0214195661 0.0580011878 0.0396770772 0.0043005587 0.0055897183 -0.0067771752 -0.0009773651 -0.0013009265 -0.0022683832 Gradient of iVec State. 0.0024971936 -0.0003906949 0.0177273814 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0095050406 0.0089608189 -0.0075365319 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0405649476 -0.0492546385 -0.0275622902 0.0208993914 0.0068990031 0.0416776725 -0.1074943521 0.0057682385 -0.0497430597 -0.0255673344 0.0073812348 -0.0208905823 0.0002397692 0.0004982177 0.0007692619 0.0587118511 0.0707542449 -0.0068702368 -0.0118165484 -0.0162773128 -0.0000351379 0.0080141437 -0.0325873747 0.0501517965 0.0021563209 -0.0020134960 0.0002715865 0.0022895768 0.0002617590 0.0020401401 The angle between DerCp and UGrDif has cos= 0.284 and it is: 1.283 rad or : 73.51 degrees. The length**2 of DerCp is:0.0129 and GrDif is:0.0751 But the length of DerCp is:0.1137 and GrDif is:0.2740 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1137) and UGrDif(L=0.2740) is 73.51 degs Angle of Force (L=0.1881) and UGrDif(L=0.2740) is 26.08 degs Angle of Force (L=0.1881) and DerCp (L=0.1137) is 99.60 degs Projected Gradient of iVec State. -0.0000029685 -0.0000670815 -0.0000005487 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000486829 0.0000188598 -0.0000082791 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000374793 -0.0000677191 0.0001722757 0.0001261862 -0.0000906766 -0.0000800221 0.0001070581 0.0001796621 -0.0000278651 0.0000953088 -0.0000808508 -0.0000111732 -0.0000091321 0.0000008388 0.0000211080 0.0001956849 0.0001726422 0.0000933688 -0.0000350775 -0.0000085910 -0.0000293405 -0.0004857519 -0.0000701137 -0.0001214627 0.0000210514 0.0000191350 -0.0000241571 -0.0000235630 -0.0000061053 0.0000160959 Projected Ivec Gradient: RMS= 0.00006 MAX= 0.00049 Leave Link 1003 at Mon Nov 16 13:31:50 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.107494352 RMS 0.017169140 Leave Link 716 at Mon Nov 16 13:31:50 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 13:31:51 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= 86.441997576 ECS= 2.210896438 EG= 0.230222136 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.883116149 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 120.1675379838 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 Mon Nov 16 13:31:54 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 13:31:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:31:55 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 Mon Nov 16 13:31:55 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= 0.213733288661771 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213733288661771 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.22D-05 MaxDP=2.83D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213729771847639 Delta-E= -0.000003516814 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213729771847639 IErMin= 2 ErrMin= 4.81D-05 ErrMax= 4.81D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D+00 0.148D+01 Coeff: -0.478D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=2.45D-04 DE=-3.52D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213728938915210 Delta-E= -0.000000832932 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213728938915210 IErMin= 3 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00-0.793D+00 0.157D+01 Coeff: 0.222D+00-0.793D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.32D-04 DE=-8.33D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213728761235899 Delta-E= -0.000000177679 Rises=F Damp=F DIIS: error= 8.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213728761235899 IErMin= 4 ErrMin= 8.26D-06 ErrMax= 8.26D-06 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D+00 0.124D+01-0.281D+01 0.291D+01 Coeff: -0.340D+00 0.124D+01-0.281D+01 0.291D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=2.02D-04 DE=-1.78D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213728582140504 Delta-E= -0.000000179095 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213728582140504 IErMin= 5 ErrMin= 6.20D-06 ErrMax= 6.20D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 4.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D+00-0.928D+00 0.222D+01-0.322D+01 0.267D+01 Coeff: 0.252D+00-0.928D+00 0.222D+01-0.322D+01 0.267D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=2.32D-04 DE=-1.79D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213728461500722 Delta-E= -0.000000120640 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213728461500722 IErMin= 6 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.187D+00-0.425D+00 0.832D+00-0.160D+01 0.206D+01 Coeff: -0.526D-01 0.187D+00-0.425D+00 0.832D+00-0.160D+01 0.206D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=1.62D-04 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213728427841488 Delta-E= -0.000000033659 Rises=F Damp=F DIIS: error= 8.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213728427841488 IErMin= 7 ErrMin= 8.98D-07 ErrMax= 8.98D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.641D-01-0.139D+00 0.158D+00 0.271D-01-0.447D+00 Coeff-Com: 0.135D+01 Coeff: -0.178D-01 0.641D-01-0.139D+00 0.158D+00 0.271D-01-0.447D+00 Coeff: 0.135D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=3.10D-05 DE=-3.37D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213728426151647 Delta-E= -0.000000001690 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213728426151647 IErMin= 8 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-03 0.311D-02-0.128D-01 0.237D-01-0.773D-01 0.173D+00 Coeff-Com: -0.500D+00 0.139D+01 Coeff: -0.814D-03 0.311D-02-0.128D-01 0.237D-01-0.773D-01 0.173D+00 Coeff: -0.500D+00 0.139D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=7.57D-06 DE=-1.69D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213728426025583 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 7.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213728426025583 IErMin= 9 ErrMin= 7.88D-08 ErrMax= 7.88D-08 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.116D-02-0.318D-03-0.233D-02 0.289D-01-0.759D-01 Coeff-Com: 0.200D+00-0.670D+00 0.152D+01 Coeff: -0.325D-03 0.116D-02-0.318D-03-0.233D-02 0.289D-01-0.759D-01 Coeff: 0.200D+00-0.670D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.37D-06 DE=-1.26D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213728426016616 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213728426016616 IErMin=10 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 8.98D-14 BMatP= 9.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.928D-04-0.124D-02 0.266D-02-0.105D-01 0.262D-01 Coeff-Com: -0.739D-01 0.265D+00-0.815D+00 0.161D+01 Coeff: -0.223D-04 0.928D-04-0.124D-02 0.266D-02-0.105D-01 0.262D-01 Coeff: -0.739D-01 0.265D+00-0.815D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=3.50D-07 DE=-8.97D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213728426015649 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.34D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213728426015649 IErMin=11 ErrMin= 9.34D-09 ErrMax= 9.34D-09 EMaxC= 1.00D-01 BMatC= 7.04D-15 BMatP= 8.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.605D-03-0.935D-03 0.637D-03 0.312D-02-0.105D-01 Coeff-Com: 0.312D-01-0.113D+00 0.364D+00-0.901D+00 0.163D+01 Coeff: -0.166D-03 0.605D-03-0.935D-03 0.637D-03 0.312D-02-0.105D-01 Coeff: 0.312D-01-0.113D+00 0.364D+00-0.901D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.27D-07 DE=-9.66D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213728426015578 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.35D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213728426015578 IErMin=12 ErrMin= 3.35D-09 ErrMax= 3.35D-09 EMaxC= 1.00D-01 BMatC= 6.76D-16 BMatP= 7.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04-0.232D-03 0.381D-03-0.251D-03-0.921D-03 0.323D-02 Coeff-Com: -0.927D-02 0.344D-01-0.117D+00 0.326D+00-0.862D+00 0.163D+01 Coeff: 0.638D-04-0.232D-03 0.381D-03-0.251D-03-0.921D-03 0.323D-02 Coeff: -0.927D-02 0.344D-01-0.117D+00 0.326D+00-0.862D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=7.35D-08 DE=-7.11D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=7.00D-09 MaxDP=7.35D-08 DE=-7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213728426016 A.U. after 13 cycles Convg = 0.6995D-08 -V/T = 1.0043 KE=-4.945084153737D+01 PE=-1.700043446558D+02 EE= 9.950137663540D+01 Leave Link 502 at Mon Nov 16 13:31:55 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 Mon Nov 16 13:31:55 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213728426016 ONIOM: gridpoint 2 method: high system: model energy: -230.570134958333 ONIOM: gridpoint 3 method: low system: real energy: 0.357424227316 ONIOM: extrapolated energy = -230.426439157032 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=0.1147) and UGrDif(L=0.2735) is 74.34 degs Angle of Force (L=0.1891) and UGrDif(L=0.2735) is 26.28 degs Angle of Force (L=0.1891) and DerCp (L=0.1147) is 100.61 degs Conical Intersection: SCoef= 0.00231094 EDif= -0.00031600 (' Scaled Projected Gradient of iVec State. ') 0.0000046597 -0.0000417620 0.0000205055 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000549280 0.0000364456 -0.0000226958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001140929 -0.0002474336 0.0000476390 0.0002216441 -0.0000282364 0.0000961086 -0.0002014900 0.0002789988 -0.0001836070 -0.0000733234 -0.0000117557 -0.0000888820 -0.0000075077 0.0000027006 0.0000244554 0.0003592567 0.0003466040 0.0001927119 -0.0000556598 -0.0000423712 -0.0000198203 -0.0004171476 -0.0002925028 -0.0000840212 0.0000165234 0.0000018927 -0.0000083684 -0.0000159764 -0.0000025800 0.0000259744 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:31:55 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 -0.000004660 0.000041762 -0.000020505 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 -0.000054928 -0.000036446 0.000022696 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000114093 0.000247434 -0.000047639 32 6 -0.000221644 0.000028236 -0.000096109 33 6 0.000201490 -0.000278999 0.000183607 34 6 0.000073323 0.000011756 0.000088882 35 1 0.000007508 -0.000002701 -0.000024455 36 6 -0.000359257 -0.000346604 -0.000192712 37 1 0.000055660 0.000042371 0.000019820 38 6 0.000417148 0.000292503 0.000084021 39 1 -0.000016523 -0.000001893 0.000008368 40 1 0.000015976 0.000002580 -0.000025974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417148 RMS 0.000085073 Leave Link 716 at Mon Nov 16 13:31:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439731 RMS 0.000042046 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 21 22 23 24 25 26 27 Eigenvalues --- 0.00452 0.00490 0.00537 0.00568 0.00726 Eigenvalues --- 0.00822 0.01106 0.01353 0.01415 0.01553 Eigenvalues --- 0.01829 0.02057 0.02157 0.02193 0.02533 Eigenvalues --- 0.02907 0.03293 0.03391 0.03477 0.03613 Eigenvalues --- 0.03874 0.03940 0.04153 0.04361 0.04719 Eigenvalues --- 0.04796 0.04894 0.04945 0.04991 0.05028 Eigenvalues --- 0.05123 0.05519 0.05559 0.05945 0.06529 Eigenvalues --- 0.06996 0.07182 0.07461 0.07590 0.07798 Eigenvalues --- 0.08085 0.08180 0.08197 0.08218 0.08265 Eigenvalues --- 0.08329 0.08545 0.09039 0.09336 0.09494 Eigenvalues --- 0.10541 0.11758 0.11791 0.12114 0.12150 Eigenvalues --- 0.12509 0.12591 0.13134 0.13487 0.15168 Eigenvalues --- 0.15805 0.15943 0.16035 0.16626 0.18209 Eigenvalues --- 0.20908 0.20981 0.21894 0.21929 0.22979 Eigenvalues --- 0.23269 0.25067 0.27330 0.29191 0.29778 Eigenvalues --- 0.30008 0.30229 0.30295 0.30483 0.30531 Eigenvalues --- 0.30628 0.30710 0.30813 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33963 0.34827 0.35238 Eigenvalues --- 0.36482 0.36490 0.36527 0.36681 0.40606 Eigenvalues --- 0.42551 0.46834 0.58430 0.808681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 75.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176496 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12393 0.00000 0.00000 0.00000 0.00000 2.12393 R2 2.12581 0.00000 0.00000 0.00000 0.00000 2.12582 R3 2.88496 0.00000 0.00000 0.00013 0.00013 2.88509 R4 2.81169 0.00001 0.00000 0.00004 0.00004 2.81172 R5 2.12040 0.00000 0.00000 0.00000 0.00000 2.12040 R6 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 R7 2.92272 -0.00001 0.00000 0.00025 0.00025 2.92297 R8 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 R9 2.11950 0.00000 0.00000 0.00000 0.00000 2.11949 R10 2.91024 -0.00001 0.00000 0.00028 0.00028 2.91052 R11 2.11447 0.00000 0.00000 0.00004 0.00004 2.11451 R12 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 R13 2.87140 -0.00001 0.00000 -0.00002 -0.00002 2.87138 R14 2.92467 0.00001 0.00000 -0.00061 -0.00061 2.92405 R15 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12075 0.00000 0.00000 0.00000 0.00000 2.12076 R17 2.89030 -0.00001 0.00000 -0.00001 -0.00001 2.89028 R18 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 R19 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R20 2.88687 -0.00001 0.00000 0.00001 0.00001 2.88688 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 R23 2.88218 0.00000 0.00000 -0.00002 -0.00002 2.88216 R24 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R25 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R26 2.89161 0.00000 0.00000 0.00003 0.00003 2.89164 R27 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 R28 2.12139 0.00000 0.00000 0.00000 0.00000 2.12140 R29 2.88358 0.00000 0.00000 0.00006 0.00005 2.88364 R30 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 R31 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 R32 2.80340 -0.00001 0.00000 -0.00009 -0.00009 2.80331 R33 2.63548 0.00002 0.00000 0.00018 0.00018 2.63566 R34 2.77159 -0.00028 0.00000 -0.00102 -0.00102 2.77057 R35 2.63608 -0.00021 0.00000 -0.00066 -0.00066 2.63542 R36 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R37 2.74737 0.00015 0.00000 0.00063 0.00063 2.74799 R38 2.03538 0.00001 0.00000 0.00004 0.00004 2.03542 R39 2.77123 -0.00011 0.00000 -0.00029 -0.00029 2.77095 R40 2.02930 0.00000 0.00000 -0.00001 -0.00001 2.02929 R41 2.74904 -0.00044 0.00000 -0.00155 -0.00155 2.74749 R42 2.03244 -0.00001 0.00000 -0.00007 -0.00007 2.03237 A1 1.90074 0.00000 0.00000 0.00002 0.00002 1.90076 A2 1.86479 0.00000 0.00000 -0.00007 -0.00007 1.86473 A3 1.89690 -0.00001 0.00000 -0.00026 -0.00026 1.89664 A4 2.04032 -0.00001 0.00000 0.00040 0.00040 2.04072 A5 2.03750 0.00000 0.00000 0.00046 0.00046 2.03796 A6 1.70888 0.00002 0.00000 -0.00066 -0.00067 1.70821 A7 1.88798 0.00000 0.00000 -0.00011 -0.00011 1.88787 A8 1.94526 0.00000 0.00000 0.00017 0.00017 1.94543 A9 1.86993 0.00000 0.00000 -0.00015 -0.00015 1.86978 A10 1.89252 0.00000 0.00000 0.00003 0.00003 1.89255 A11 1.91007 0.00000 0.00000 -0.00009 -0.00009 1.90999 A12 1.95680 0.00000 0.00000 0.00014 0.00014 1.95694 A13 1.86478 0.00000 0.00000 -0.00009 -0.00009 1.86470 A14 1.89991 0.00001 0.00000 -0.00031 -0.00031 1.89960 A15 2.06567 -0.00002 0.00000 0.00082 0.00082 2.06648 A16 1.85829 0.00000 0.00000 -0.00012 -0.00012 1.85817 A17 1.85052 0.00001 0.00000 -0.00024 -0.00024 1.85028 A18 1.91310 0.00001 0.00000 -0.00014 -0.00014 1.91296 A19 1.96243 0.00000 0.00000 0.00063 0.00063 1.96306 A20 1.93814 0.00000 0.00000 0.00013 0.00013 1.93827 A21 1.98119 0.00001 0.00000 -0.00019 -0.00019 1.98100 A22 1.86131 0.00000 0.00000 -0.00002 -0.00002 1.86129 A23 1.78339 0.00000 0.00000 -0.00058 -0.00058 1.78281 A24 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A25 1.89523 0.00001 0.00000 0.00000 0.00000 1.89523 A26 1.93962 0.00000 0.00000 0.00003 0.00003 1.93965 A27 1.94299 -0.00002 0.00000 -0.00008 -0.00008 1.94291 A28 1.86555 0.00000 0.00000 0.00001 0.00001 1.86556 A29 1.91911 0.00001 0.00000 0.00014 0.00014 1.91925 A30 1.89978 0.00001 0.00000 -0.00009 -0.00009 1.89969 A31 1.90207 0.00000 0.00000 0.00006 0.00006 1.90213 A32 1.91651 0.00000 0.00000 0.00012 0.00012 1.91663 A33 1.95256 -0.00001 0.00000 -0.00036 -0.00036 1.95221 A34 1.85180 0.00000 0.00000 -0.00003 -0.00003 1.85178 A35 1.88921 0.00000 0.00000 0.00002 0.00002 1.88923 A36 1.94820 0.00000 0.00000 0.00019 0.00019 1.94839 A37 1.90663 0.00000 0.00000 -0.00013 -0.00013 1.90651 A38 1.88414 0.00000 0.00000 -0.00006 -0.00006 1.88408 A39 2.03188 0.00000 0.00000 0.00041 0.00041 2.03229 A40 1.85609 0.00000 0.00000 -0.00006 -0.00006 1.85603 A41 1.88283 0.00000 0.00000 -0.00013 -0.00013 1.88269 A42 1.89469 0.00000 0.00000 -0.00006 -0.00006 1.89464 A43 1.92585 0.00000 0.00000 0.00015 0.00015 1.92600 A44 1.89254 0.00000 0.00000 -0.00002 -0.00002 1.89252 A45 1.94640 -0.00001 0.00000 -0.00030 -0.00030 1.94610 A46 1.87095 0.00000 0.00000 0.00004 0.00004 1.87098 A47 1.91448 0.00000 0.00000 0.00015 0.00015 1.91463 A48 1.91191 0.00000 0.00000 0.00000 0.00000 1.91191 A49 1.87813 0.00000 0.00000 -0.00010 -0.00010 1.87803 A50 1.95664 0.00000 0.00000 0.00017 0.00017 1.95682 A51 1.94585 0.00001 0.00000 -0.00024 -0.00024 1.94561 A52 1.87641 0.00000 0.00000 0.00004 0.00004 1.87646 A53 1.86202 0.00000 0.00000 -0.00010 -0.00010 1.86192 A54 1.93974 0.00000 0.00000 0.00021 0.00021 1.93996 A55 1.94420 -0.00001 0.00000 0.00038 0.00038 1.94458 A56 1.91878 0.00000 0.00000 -0.00016 -0.00016 1.91862 A57 1.78753 0.00002 0.00000 -0.00057 -0.00057 1.78696 A58 1.90446 0.00000 0.00000 0.00010 0.00010 1.90456 A59 1.96898 0.00000 0.00000 0.00022 0.00022 1.96921 A60 1.93769 -0.00001 0.00000 -0.00001 -0.00001 1.93768 A61 2.15853 0.00003 0.00000 -0.00006 -0.00007 2.15847 A62 2.10566 -0.00001 0.00000 -0.00012 -0.00012 2.10555 A63 2.01724 -0.00003 0.00000 -0.00002 -0.00002 2.01722 A64 1.97170 0.00003 0.00000 0.00004 0.00004 1.97173 A65 2.15488 0.00000 0.00000 0.00012 0.00012 2.15500 A66 2.15498 -0.00003 0.00000 -0.00014 -0.00014 2.15484 A67 2.10420 -0.00002 0.00000 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0.59749 D83 2.71185 0.00000 0.00000 -0.00079 -0.00079 2.71106 D84 -1.51056 0.00000 0.00000 -0.00118 -0.00118 -1.51173 D85 -1.44200 0.00000 0.00000 -0.00117 -0.00117 -1.44317 D86 0.67130 0.00000 0.00000 -0.00090 -0.00090 0.67040 D87 2.73207 0.00000 0.00000 -0.00128 -0.00128 2.73079 D88 1.16709 0.00002 0.00000 0.00334 0.00335 1.17043 D89 -2.04084 -0.00003 0.00000 -0.00047 -0.00047 -2.04131 D90 -0.92483 0.00002 0.00000 0.00313 0.00313 -0.92170 D91 2.15043 -0.00003 0.00000 -0.00069 -0.00069 2.14974 D92 -3.06878 0.00002 0.00000 0.00284 0.00284 -3.06594 D93 0.00647 -0.00002 0.00000 -0.00097 -0.00097 0.00550 D94 2.95612 0.00001 0.00000 -0.00322 -0.00322 2.95290 D95 -0.12596 0.00001 0.00000 -0.00354 -0.00354 -0.12950 D96 -0.12221 0.00005 0.00000 0.00042 0.00042 -0.12179 D97 3.07889 0.00005 0.00000 0.00011 0.00011 3.07900 D98 2.47290 0.00007 0.00000 0.00357 0.00357 2.47646 D99 -0.57513 0.00006 0.00000 0.00467 0.00467 -0.57046 D100 -0.72989 0.00003 0.00000 0.00004 0.00004 -0.72984 D101 2.50527 0.00002 0.00000 0.00115 0.00115 2.50642 D102 0.12204 0.00004 0.00000 -0.00029 -0.00029 0.12175 D103 -2.95283 0.00002 0.00000 -0.00062 -0.00062 -2.95346 D104 -3.07907 0.00005 0.00000 0.00003 0.00003 -3.07903 D105 0.12925 0.00003 0.00000 -0.00030 -0.00030 0.12895 D106 1.24958 -0.00006 0.00000 -0.00030 -0.00030 1.24928 D107 -2.92962 -0.00001 0.00000 0.00029 0.00029 -2.92933 D108 -1.98609 -0.00005 0.00000 -0.00141 -0.00141 -1.98750 D109 0.11789 0.00000 0.00000 -0.00081 -0.00081 0.11708 D110 -2.50536 -0.00001 0.00000 0.00010 0.00010 -2.50527 D111 0.72945 0.00001 0.00000 0.00065 0.00065 0.73011 D112 0.57168 0.00001 0.00000 0.00043 0.00043 0.57211 D113 -2.47669 0.00002 0.00000 0.00099 0.00099 -2.47570 D114 1.98622 0.00003 0.00000 0.00032 0.00032 1.98654 D115 -1.24915 0.00002 0.00000 -0.00021 -0.00021 -1.24935 D116 -0.11782 -0.00001 0.00000 -0.00025 -0.00025 -0.11807 D117 2.93000 -0.00002 0.00000 -0.00078 -0.00078 2.92922 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006863 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-1.111580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 13:31:57 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 -0.306354 1.989787 2.110364 2 1 0 -0.500943 0.884586 2.172780 3 1 0 -0.982240 2.520453 2.836345 4 6 0 -0.430799 2.378427 0.639189 5 1 0 -0.627910 3.481679 0.584254 6 1 0 -1.281981 1.840590 0.142816 7 6 0 0.927129 2.064216 -0.031480 8 1 0 1.331978 1.144474 0.469067 9 1 0 0.746466 1.789188 -1.103712 10 6 0 2.045945 3.119577 0.049868 11 1 0 2.167598 3.535344 1.081561 12 1 0 1.828779 3.989758 -0.623621 13 6 0 3.429421 2.559143 -0.234195 14 1 0 3.661446 2.713303 -1.320458 15 1 0 3.464193 1.453132 -0.047144 16 6 0 4.493081 3.239791 0.628725 17 1 0 5.449306 3.303846 0.046188 18 1 0 4.188436 4.297601 0.843764 19 6 0 4.767127 2.460297 1.913662 20 1 0 3.843445 1.888036 2.204022 21 1 0 5.556250 1.694399 1.691784 22 6 0 5.210510 3.277819 3.122472 23 1 0 6.155911 3.835380 2.890852 24 1 0 4.419488 4.042945 3.342937 25 6 0 5.422301 2.391629 4.351818 26 1 0 5.876343 1.427434 4.000912 27 1 0 6.134301 2.852338 5.087359 28 6 0 4.096771 2.034610 5.018187 29 1 0 4.156137 1.043131 5.545281 30 1 0 3.814652 2.830185 5.760760 31 6 0 3.157149 2.020820 3.870344 32 6 0 3.209349 1.082757 2.839526 33 6 0 2.041765 2.970209 3.806357 34 6 0 2.089758 1.123833 2.009011 35 1 0 4.001135 0.365388 2.731029 36 6 0 1.648189 3.564434 2.538832 37 1 0 1.570518 3.292892 4.719560 38 6 0 1.155096 2.225320 2.260477 39 1 0 1.869557 0.377324 1.269149 40 1 0 0.968095 4.397504 2.527369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123934 0.000000 3 H 1.124933 1.829760 0.000000 4 C 1.526723 2.142051 2.269747 0.000000 5 H 2.158275 3.047035 2.474150 1.122068 0.000000 6 H 2.201216 2.375861 2.794128 1.122571 1.820947 7 C 2.472755 2.879180 3.475379 1.546769 2.192367 8 H 2.468308 2.515906 3.585098 2.158463 3.052369 9 H 3.388061 3.620737 4.364312 2.184229 2.757292 10 C 3.324964 3.998572 4.158522 2.651578 2.750670 11 H 3.093157 3.916425 3.745763 2.878509 2.839904 12 H 4.004167 4.784303 4.693830 3.049060 2.784318 13 C 4.447150 4.903614 5.375170 3.961913 4.240620 14 H 5.295041 5.733446 6.235384 4.549596 4.755723 15 H 4.377199 4.579695 5.405964 4.061796 4.610745 16 C 5.176133 5.733357 5.947283 4.998665 5.126893 17 H 6.254215 6.766142 7.054322 5.981946 6.103580 18 H 5.208975 5.950229 5.819322 5.006237 4.891856 19 C 5.099047 5.504777 5.823244 5.352515 5.649510 20 H 4.152103 4.458879 4.907852 4.578029 5.015611 21 H 5.884947 6.129987 6.689113 6.117238 6.531831 22 C 5.754927 6.264996 6.245448 6.228962 6.369557 23 H 6.765814 7.316865 7.258457 7.111782 7.173961 24 H 5.297951 5.962813 5.635005 5.797082 5.779409 25 C 6.164664 6.488775 6.582658 6.931274 7.210256 26 H 6.489696 6.656315 7.042092 7.210104 7.628812 27 H 7.147624 7.509546 7.471436 7.944265 8.148712 28 C 5.276832 5.527917 5.549128 6.308147 6.639004 29 H 5.710397 5.752155 5.993640 6.847827 7.310636 30 H 5.569054 5.939977 5.626572 6.667716 6.852519 31 C 3.885145 4.189796 4.295734 4.841654 5.221031 32 C 3.703316 3.774929 4.431297 4.446449 5.056246 33 C 3.057987 3.672024 3.207461 4.061371 4.215532 34 C 2.549805 2.606874 3.474507 3.131074 3.869766 35 H 4.645252 4.566171 5.430416 5.298128 5.978960 36 C 2.546240 3.454612 2.845622 3.055723 3.001307 37 H 3.468232 4.071484 3.264925 4.635833 4.687161 38 C 1.487901 2.132539 2.233144 2.273121 2.750867 39 H 2.835889 2.587109 3.896388 3.113341 4.042701 40 H 2.755942 3.824186 2.724444 3.098193 2.676128 6 7 8 9 10 6 H 0.000000 7 C 2.227230 0.000000 8 H 2.724665 1.122664 0.000000 9 H 2.381401 1.121588 1.797808 0.000000 10 C 3.566446 1.540180 2.141613 2.188453 0.000000 11 H 3.956390 2.223025 2.605699 3.137530 1.118952 12 H 3.857871 2.207105 3.088109 2.498878 1.121589 13 C 4.780770 2.558810 2.625858 2.923549 1.519468 14 H 5.228792 3.091806 3.330171 3.065628 2.157010 15 H 4.765750 2.609667 2.215419 2.935185 2.190406 16 C 5.961981 3.812331 3.795842 4.375239 2.517539 17 H 6.889171 4.689648 4.668415 5.072787 3.408348 18 H 6.037689 4.048479 4.271060 4.683157 2.570657 19 C 6.333375 4.322735 3.952023 5.071553 3.363511 20 H 5.524565 3.678779 3.141723 4.532346 3.063998 21 H 7.012993 4.953299 4.431921 5.563974 4.129075 22 C 7.286729 5.455970 5.160885 6.324899 4.413662 23 H 8.176376 6.246375 6.031280 7.028907 5.047314 24 H 6.899122 5.243914 5.117908 6.192189 4.163006 25 C 7.935158 6.287056 5.775975 7.210352 5.516925 26 H 8.142309 6.415637 5.762399 7.245943 5.757260 27 H 8.970695 7.344269 6.878061 8.275773 6.493257 28 C 7.262083 5.962101 5.397306 6.983010 5.483360 29 H 7.706860 6.524521 5.809827 7.509432 6.242123 30 H 7.649593 6.517250 6.083364 7.590680 5.985513 31 C 5.799381 4.494341 3.958272 5.532294 4.127721 32 C 5.293259 3.796638 3.024467 4.702548 3.644768 33 C 5.073939 4.097833 3.869704 5.213577 3.759461 34 C 3.919828 2.529750 1.716417 3.454878 2.796991 35 H 6.065178 4.468444 3.584389 5.227363 4.312419 36 C 4.159137 3.062203 3.200019 4.151232 2.559502 37 H 5.585026 4.949342 4.768574 6.070477 4.697031 38 C 3.251438 2.308895 2.099683 3.416864 2.545605 39 H 3.652665 2.329251 1.231926 2.980799 3.006279 40 H 4.157733 3.463180 3.866681 4.476290 2.988791 11 12 13 14 15 11 H 0.000000 12 H 1.796925 0.000000 13 C 2.067941 2.181827 0.000000 14 H 2.945680 2.339570 1.121414 0.000000 15 H 2.700137 3.072683 1.122256 1.802296 0.000000 16 C 2.387527 3.037981 1.529472 2.183603 2.169692 17 H 3.448942 3.745309 2.170975 2.326566 2.715608 18 H 2.172872 2.795706 2.181819 2.733419 3.067450 19 C 2.933542 4.172643 2.532294 3.427255 2.560621 20 H 2.604228 4.058532 2.562558 3.624383 2.323946 21 H 3.904410 4.952153 2.996761 3.701629 2.731078 22 C 3.673003 5.096683 3.867297 4.738978 4.052848 23 H 4.389783 5.576686 4.339175 5.021608 4.642442 24 H 3.231484 4.737952 3.997220 4.908139 4.371770 25 C 4.753499 6.342114 5.003113 5.948008 4.905694 26 H 5.169205 6.658422 5.020390 5.905609 4.712312 27 H 5.678701 7.241999 5.976727 6.869823 5.954022 28 C 4.633674 6.387205 5.320526 6.389723 5.137689 29 H 5.485454 7.221811 6.019032 7.083260 5.649965 30 H 5.010483 6.785915 6.013431 7.083840 5.979202 31 C 3.324200 5.083012 4.148633 5.261015 3.970297 32 C 3.192313 4.727580 3.417002 4.490939 2.921470 33 C 2.785628 4.550775 4.291925 5.382714 4.378847 34 C 2.584880 3.900307 2.981071 4.010235 2.495052 35 H 4.016369 5.395264 3.732556 4.694960 3.031458 36 C 1.547343 3.196033 3.445733 4.435285 3.800361 37 H 3.694635 5.394619 5.341685 6.417923 5.449055 38 C 2.032526 3.447479 3.392253 4.398069 3.354597 39 H 3.177594 4.078470 3.074663 3.920935 2.330848 40 H 2.066999 3.291773 4.130850 4.989634 4.639822 16 17 18 19 20 16 C 0.000000 17 H 1.121525 0.000000 18 H 1.121612 1.792616 0.000000 19 C 1.527670 2.159723 2.203463 0.000000 20 H 2.175047 3.039664 2.788426 1.124713 0.000000 21 H 2.156075 2.304288 3.060509 1.121849 1.798217 22 C 2.595174 3.085648 2.697610 1.525173 2.154974 23 H 2.870008 2.978914 2.876660 2.185057 3.100222 24 H 2.831505 3.532046 2.522716 2.160660 2.504513 25 C 3.929918 4.401286 4.178707 2.525584 2.712824 26 H 4.070590 4.398082 4.588515 2.579492 2.752025 27 H 4.766880 5.107493 4.887051 3.477817 3.806774 28 C 4.569125 5.306702 4.749245 3.204475 2.829343 29 H 5.395496 6.084665 5.718118 3.945925 3.460585 30 H 5.192864 5.962616 5.144888 3.980476 3.679519 31 C 3.711967 4.639430 3.925235 2.571725 1.807003 32 C 3.344907 4.213476 3.908567 2.276293 1.205992 33 C 4.022310 5.085423 3.891931 3.357067 2.642844 34 C 3.486895 4.460011 3.979328 2.993916 1.922877 35 H 3.594981 4.235577 4.365679 2.375600 1.618969 36 C 3.441993 4.552985 3.140644 3.367155 2.782366 37 H 5.027836 6.073346 4.783799 4.334119 3.669844 38 C 3.851482 4.950407 3.937330 3.636242 2.710012 39 H 3.935320 4.782757 4.574573 3.626305 2.655650 40 H 4.167814 5.237709 3.635257 4.308369 3.830094 21 22 23 24 25 21 H 0.000000 22 C 2.161856 0.000000 23 H 2.526095 1.121741 0.000000 24 H 3.087750 1.122381 1.806275 0.000000 25 C 2.753153 1.530190 2.181060 2.179522 0.000000 26 H 2.346445 2.153814 2.666195 3.065331 1.122034 27 H 3.633854 2.212511 2.406550 2.720503 1.122594 28 C 3.648394 2.525811 3.465312 2.635150 1.525955 29 H 4.151374 3.460569 4.340708 3.730758 2.201357 30 H 4.569435 3.018172 3.837745 2.771729 2.182197 31 C 3.257047 2.521042 3.639314 2.441444 2.345256 32 C 2.683163 2.983790 4.032592 3.237371 2.982839 33 C 4.295430 3.256267 4.302659 2.649357 3.472795 34 C 3.527428 3.952031 4.966259 3.965881 4.266367 35 H 2.294490 3.177747 4.087719 3.751517 2.958432 36 C 4.414461 3.621177 4.529557 2.925006 4.348139 37 H 5.254396 3.974980 4.966317 3.251816 3.972876 38 C 4.469390 4.277519 5.291296 3.889953 4.755039 39 H 3.937641 4.796837 5.741159 4.923365 5.116861 40 H 5.390375 4.427858 5.230825 3.564124 5.214604 26 27 28 29 30 26 H 0.000000 27 H 1.810321 0.000000 28 C 2.137846 2.196586 0.000000 29 H 2.343475 2.719569 1.124448 0.000000 30 H 3.052105 2.415518 1.124253 1.832104 0.000000 31 C 2.786246 3.322045 1.483450 2.181574 2.158948 32 C 2.929245 4.091395 2.537737 2.866896 3.457385 33 C 4.137873 4.289955 2.562601 3.347843 2.642429 34 C 4.289296 5.368639 3.729980 4.096539 4.467943 35 H 2.501389 4.035791 2.833115 2.898857 3.910150 36 C 4.957997 5.208385 3.805669 4.656770 3.951393 37 H 4.747264 4.599726 2.838029 3.525431 2.516811 38 C 5.094693 5.759938 4.036680 4.603667 4.437463 39 H 4.961814 6.236382 4.665015 4.894594 5.474897 40 H 5.923136 5.969151 4.645003 5.524782 4.584125 31 32 33 34 35 31 C 0.000000 32 C 1.394730 0.000000 33 C 1.466123 2.420844 0.000000 34 C 2.325611 1.394605 2.577180 0.000000 35 H 2.179634 1.073926 3.432281 2.179429 0.000000 36 C 2.536263 2.947262 1.454175 2.536184 3.975826 37 H 2.203801 3.332416 1.077097 3.510200 4.293302 38 C 2.577151 2.420888 1.931524 1.466322 3.432303 39 H 3.335444 2.181459 3.631822 1.073853 2.584737 40 H 3.499167 4.013503 2.196759 3.499106 5.049630 36 37 38 39 40 36 C 0.000000 37 H 2.198942 0.000000 38 C 1.453908 2.712817 0.000000 39 H 3.437843 4.527174 2.215462 0.000000 40 H 1.075483 2.527604 2.196493 4.307852 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): 0.9507668 0.4907208 0.3812590 Leave Link 202 at Mon Nov 16 13:31:58 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Mon Nov 16 13:31:58 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= 584.988588652 ECS= 6.701785277 EG= 0.775788325 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.466162254 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 679.9060137621 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 Mon Nov 16 13:31:58 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Mon Nov 16 13:31:58 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:31:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Mon Nov 16 13:31:58 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= 0.358802961406582 DIIS: error= 2.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.358802961406582 IErMin= 1 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 4.02D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.19D-05 MaxDP=4.68D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.358789112246427 Delta-E= -0.000013849160 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.358789112246427 IErMin= 2 ErrMin= 9.16D-05 ErrMax= 9.16D-05 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 4.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D+00 0.151D+01 Coeff: -0.511D+00 0.151D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=3.12D-04 DE=-1.38D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.358786024356391 Delta-E= -0.000003087890 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.358786024356391 IErMin= 3 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D+00-0.673D+00 0.148D+01 Coeff: 0.192D+00-0.673D+00 0.148D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.51D-04 DE=-3.09D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.358785709450558 Delta-E= -0.000000314906 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.358785709450558 IErMin= 4 ErrMin= 9.01D-06 ErrMax= 9.01D-06 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D+00 0.540D+00-0.138D+01 0.199D+01 Coeff: -0.148D+00 0.540D+00-0.138D+01 0.199D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.52D-04 DE=-3.15D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.358785521035657 Delta-E= -0.000000188415 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.358785521035657 IErMin= 5 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-02-0.168D-01 0.105D+00-0.103D+01 0.194D+01 Coeff: 0.380D-02-0.168D-01 0.105D+00-0.103D+01 0.194D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.74D-04 DE=-1.88D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.358785374677382 Delta-E= -0.000000146358 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.358785374677382 IErMin= 6 ErrMin= 4.60D-06 ErrMax= 4.60D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-02 0.341D-01-0.577D-01-0.232D-01-0.416D+00 0.147D+01 Coeff: -0.946D-02 0.341D-01-0.577D-01-0.232D-01-0.416D+00 0.147D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.19D-04 DE=-1.46D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.358785307979133 Delta-E= -0.000000066698 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.358785307979133 IErMin= 7 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.797D-02-0.689D-02-0.120D-01-0.212D+00-0.321D+00 Coeff-Com: 0.155D+01 Coeff: -0.236D-02 0.797D-02-0.689D-02-0.120D-01-0.212D+00-0.321D+00 Coeff: 0.155D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=1.18D-04 DE=-6.67D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.358785271451779 Delta-E= -0.000000036527 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.358785271451779 IErMin= 8 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.251D-01-0.550D-01 0.728D-01 0.644D-01-0.509D+00 Coeff-Com: 0.337D+00 0.107D+01 Coeff: -0.692D-02 0.251D-01-0.550D-01 0.728D-01 0.644D-01-0.509D+00 Coeff: 0.337D+00 0.107D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=4.34D-05 DE=-3.65D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.358785263102959 Delta-E= -0.000000008349 Rises=F Damp=F DIIS: error= 7.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.358785263102959 IErMin= 9 ErrMin= 7.59D-07 ErrMax= 7.59D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.914D-02 0.236D-01-0.448D-01 0.100D-01 0.833D-01 Coeff-Com: -0.307D+00-0.124D+00 0.137D+01 Coeff: 0.230D-02-0.914D-02 0.236D-01-0.448D-01 0.100D-01 0.833D-01 Coeff: -0.307D+00-0.124D+00 0.137D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.28D-05 DE=-8.35D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.358785260215086 Delta-E= -0.000000002888 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.358785260215086 IErMin=10 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-03 0.144D-02-0.225D-02-0.391D-02 0.327D-01-0.562D-02 Coeff-Com: -0.105D+00-0.185D+00 0.508D+00 0.760D+00 Coeff: -0.563D-03 0.144D-02-0.225D-02-0.391D-02 0.327D-01-0.562D-02 Coeff: -0.105D+00-0.185D+00 0.508D+00 0.760D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=4.76D-06 DE=-2.89D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.358785259911883 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.358785259911883 IErMin=11 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-03-0.195D-02 0.440D-02-0.639D-02 0.264D-02-0.480D-02 Coeff-Com: 0.390D-01 0.339D-01-0.233D+00-0.165D+00 0.133D+01 Coeff: 0.596D-03-0.195D-02 0.440D-02-0.639D-02 0.264D-02-0.480D-02 Coeff: 0.390D-01 0.339D-01-0.233D+00-0.165D+00 0.133D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.32D-06 DE=-3.03D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.358785259859474 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.358785259859474 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 5.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.836D-03-0.209D-02 0.335D-02 0.198D-02-0.200D-02 Coeff-Com: -0.112D-01-0.154D-01 0.670D-01 0.686D-01-0.669D+00 0.156D+01 Coeff: -0.247D-03 0.836D-03-0.209D-02 0.335D-02 0.198D-02-0.200D-02 Coeff: -0.112D-01-0.154D-01 0.670D-01 0.686D-01-0.669D+00 0.156D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=1.39D-06 DE=-5.24D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.358785259846059 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.358785259846059 IErMin=13 ErrMin= 6.09D-08 ErrMax= 6.09D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 9.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-04-0.302D-03 0.768D-03-0.124D-02 0.511D-03-0.251D-03 Coeff-Com: 0.112D-02 0.782D-03-0.396D-02-0.255D-02 0.701D-01-0.588D+00 Coeff-Com: 0.152D+01 Coeff: 0.853D-04-0.302D-03 0.768D-03-0.124D-02 0.511D-03-0.251D-03 Coeff: 0.112D-02 0.782D-03-0.396D-02-0.255D-02 0.701D-01-0.588D+00 Coeff: 0.152D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=7.39D-07 DE=-1.34D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.358785259846627 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.358785259846059 IErMin=14 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 1.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04 0.827D-04-0.249D-03 0.598D-03-0.553D-03 0.395D-03 Coeff-Com: -0.802D-03-0.490D-03 0.269D-02 0.163D-02-0.248D-01 0.223D+00 Coeff-Com: -0.835D+00 0.163D+01 Coeff: -0.221D-04 0.827D-04-0.249D-03 0.598D-03-0.553D-03 0.395D-03 Coeff: -0.802D-03-0.490D-03 0.269D-02 0.163D-02-0.248D-01 0.223D+00 Coeff: -0.835D+00 0.163D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.63D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.358785259845263 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.95D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.358785259845263 IErMin=15 ErrMin= 4.95D-09 ErrMax= 4.95D-09 EMaxC= 1.00D-01 BMatC= 2.06D-15 BMatP= 1.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.660D-04 0.170D-03-0.264D-03 0.210D-03-0.132D-03 Coeff-Com: 0.113D-03 0.561D-04-0.287D-03-0.212D-03 0.261D-02-0.345D-01 Coeff-Com: 0.165D+00-0.597D+00 0.146D+01 Coeff: 0.181D-04-0.660D-04 0.170D-03-0.264D-03 0.210D-03-0.132D-03 Coeff: 0.113D-03 0.561D-04-0.287D-03-0.212D-03 0.261D-02-0.345D-01 Coeff: 0.165D+00-0.597D+00 0.146D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=7.25D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.03D-09 MaxDP=7.25D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.358785259845 A.U. after 16 cycles Convg = 0.4029D-08 -V/T = 1.0025 KE=-1.443910172845D+02 PE=-1.155700902941D+03 EE= 6.205446917235D+02 Leave Link 502 at Mon Nov 16 13:31:58 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 Mon Nov 16 13:31:58 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Mon Nov 16 13:31:59 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 203.8048659061 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 Mon Nov 16 13:31:59 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 Mon Nov 16 13:31:59 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:31:59 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= -230.907673117485 Leave Link 401 at Mon Nov 16 13:32:00 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 Mon Nov 16 13:32:02 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 -230.570289 ITN= 1 MaxIt= 64 E= -230.5702866699 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702876437 DE=-9.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702856696 DE= 1.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702837029 DE= 1.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702824999 DE= 1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702816914 DE= 8.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702812020 DE= 4.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702808947 DE= 3.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702807097 DE= 1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702805962 DE= 1.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702805279 DE= 6.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702804865 DE= 4.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702804616 DE= 2.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702804466 DE= 1.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702804377 DE= 8.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703996081 ( 9) 0.7217982 ( 1) 0.4876579 ( 22) 0.2012991 ( 20) 0.1646731 ( 14)-0.1415961 ( 5)-0.1290920 ( 64)-0.1220571 ( 13) 0.0952240 ( 4)-0.0870411 ( 38)-0.0866055 ( 2) 0.0860788 ( 23)-0.0818818 ( 6)-0.0810694 ( 11)-0.0807902 ( 78) 0.0666247 ( 21) 0.0639177 ( 152)-0.0634943 ( 7)-0.0624943 ( 47) 0.0618972 ( 131)-0.0599156 ( 68) 0.0556327 ( 53)-0.0553362 ( 52)-0.0488020 ( 17) 0.0427916 ( 96) 0.0426442 ( 30)-0.0398746 ( 45)-0.0389043 ( 69)-0.0382839 ( 101)-0.0376604 ( 28) 0.0363097 ( 19) 0.0357299 ( 106)-0.0341794 ( 109) 0.0337624 ( 26) 0.0330813 ( 41)-0.0312985 ( 73)-0.0296513 ( 81) 0.0290883 ( 37)-0.0287202 ( 48)-0.0263444 ( 128) 0.0261750 ( 43)-0.0257168 ( 77)-0.0246871 ( 67) 0.0242782 ( 108)-0.0238512 ( 58)-0.0221943 ( 125) 0.0213954 ( 154) 0.0213932 ( 166)-0.0209740 ( 59) 0.0204802 ( 56)-0.0201754 ( ( 2) EIGENVALUE -230.5702804323 ( 1) 0.7052814 ( 9)-0.4989632 ( 14)-0.2049779 ( 5)-0.1869912 ( 22)-0.1389835 ( 13) 0.1380240 ( 4)-0.1260095 ( 11)-0.1169782 ( 20)-0.1139225 ( 47) 0.0895456 ( 64) 0.0843644 ( 52)-0.0707174 ( 17) 0.0620438 ( 38) 0.0598644 ( 2)-0.0593540 ( 30)-0.0577683 ( 23) 0.0566271 ( 6) 0.0559891 ( 69)-0.0553902 ( 101)-0.0544650 ( 28) 0.0525298 ( 78)-0.0460716 ( 41)-0.0453406 ( 21)-0.0441460 ( 152) 0.0438957 ( 7) 0.0432093 ( 73)-0.0428685 ( 37)-0.0415991 ( 131) 0.0414189 ( 68)-0.0384660 ( 53) 0.0382626 ( 67) 0.0351401 ( 58)-0.0321218 ( 125) 0.0309652 ( 59) 0.0296961 ( 96)-0.0294766 ( 49) 0.0290521 ( 57)-0.0286612 ( 32)-0.0284949 ( 80)-0.0278411 ( 88)-0.0275529 ( 45) 0.0268696 ( 24) 0.0255270 ( 65)-0.0247277 ( 19)-0.0246616 ( 29)-0.0243103 ( 106) 0.0236365 ( 109)-0.0233293 ( 26)-0.0228497 ( 91) 0.0224017 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193197D+01 2 -0.571435D-02 0.155920D+01 3 0.797870D-03 0.220557D+00 0.177115D+01 4 -0.438983D-01 0.127008D+00 -0.297941D+00 0.147323D+00 5 0.239054D-01 0.956737D+00 -0.148421D+00 0.139832D+00 0.511561D+00 6 -0.215475D-03 0.933414D-01 0.243287D-01 0.217843D-02 0.118214D-01 6 6 0.787938D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192508D+01 2 0.571426D-02 0.125428D+01 3 -0.797886D-03 -0.220557D+00 0.180365D+01 4 0.438984D-01 -0.127008D+00 0.297940D+00 0.142846D+00 5 -0.239054D-01 -0.956738D+00 0.148421D+00 -0.139832D+00 0.787741D+00 6 0.215458D-03 -0.933414D-01 -0.243287D-01 -0.217832D-02 -0.118213D-01 6 6 0.864056D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192852D+01 2 -0.453176D-07 0.140674D+01 3 -0.782750D-08 0.249669D-07 0.178740D+01 4 0.387901D-07 0.347400D-09 -0.159252D-06 0.145085D+00 5 -0.160936D-07 -0.316257D-06 -0.385803D-07 0.263937D-07 0.649651D+00 6 -0.850919D-08 0.275861D-08 0.607957D-08 0.558887D-07 0.606975D-08 6 6 0.825997D-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 Mon Nov 16 13:37:12 2009, MaxMem= 104857600 cpu: 308.4 (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 Mon Nov 16 13:37:12 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 Mon Nov 16 13:37:13 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= -0.0001192 Derivative Coupling 0.0012288038 -0.0012693340 0.0125580114 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0054688818 0.0045631212 -0.0041866033 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0220383792 -0.0230312261 -0.0122819504 0.0083089684 -0.0003798862 0.0182663156 -0.0623293813 -0.0054089222 -0.0273326209 -0.0049355589 -0.0006548172 -0.0102504705 0.0000470222 0.0002402409 0.0003104187 0.0342793246 0.0438447848 -0.0165904814 -0.0082088631 -0.0107595947 -0.0009833629 0.0005054445 -0.0070254309 0.0411384065 0.0023506492 0.0000123489 -0.0013908371 0.0012463296 -0.0001312845 0.0007431744 Unscaled Gradient Difference -0.0034078256 -0.0093449545 0.0106775924 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0052079013 -0.0102285569 0.0054305214 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0350970398 0.0751512625 0.0486720321 -0.0444319568 -0.0428987821 -0.0746014861 0.0582870519 -0.0799175559 0.0388945180 0.1015394881 -0.0480126419 0.0276762331 -0.0009694973 -0.0006621192 -0.0015200785 -0.0277879185 -0.0119757212 -0.1062712266 -0.0058022933 -0.0030449969 -0.0087827390 -0.0436190473 0.1220115871 0.0785898947 0.0086598390 0.0116287784 -0.0139462740 -0.0021628991 -0.0027062993 -0.0048189876 Gradient of iOther State 0.0021841400 0.0022367411 0.0064452626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0062155189 0.0072448558 -0.0052634139 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0298737450 -0.0446229510 -0.0268106692 0.0220465075 0.0146360082 0.0406150650 -0.0703768370 0.0232995976 -0.0354872369 -0.0392095739 0.0161234447 -0.0178169807 0.0003742710 0.0004166071 0.0007671266 0.0371755925 0.0394046292 0.0235254156 -0.0045930969 -0.0075995859 0.0022672505 0.0156568512 -0.0479566824 0.0057893565 -0.0011108512 -0.0040211864 0.0037131146 0.0017637328 0.0008385220 0.0022557094 Gradient of iVec State. -0.0012236856 -0.0071082134 0.0171228550 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010076176 -0.0029837011 0.0001671075 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0052232948 0.0305283115 0.0218613630 -0.0223854493 -0.0282627739 -0.0339864211 -0.0120897851 -0.0566179583 0.0034072811 0.0623299142 -0.0318891972 0.0098592524 -0.0005952262 -0.0002455121 -0.0007529519 0.0093876741 0.0274289080 -0.0827458110 -0.0103953902 -0.0106445828 -0.0065154885 -0.0279621961 0.0740549047 0.0843792512 0.0075489878 0.0076075921 -0.0102331595 -0.0003991663 -0.0018677773 -0.0025632782 The angle between DerCp and UGrDif has cos=-0.229 and it is: 1.802 rad or :103.22 degrees. The length**2 of DerCp is:0.0119 and GrDif is:0.0794 But the length of DerCp is:0.1091 and GrDif is:0.2818 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1091) and UGrDif(L=0.2818) is 103.22 degs Angle of Force (L=0.1849) and UGrDif(L=0.2818) is 27.52 degs Angle of Force (L=0.1849) and DerCp (L=0.1091) is 75.70 degs Projected Gradient of iVec State. 0.0000132827 0.0000148588 0.0000502642 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000097850 0.0000253962 -0.0000117466 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000304132 -0.0000210598 -0.0000428117 -0.0000545915 0.0000552549 0.0000362996 -0.0000200550 -0.0000822461 -0.0000072357 -0.0000047960 -0.0000107442 0.0000312428 0.0000000269 -0.0000063769 -0.0000100205 -0.0000374444 -0.0000147834 -0.0000082402 -0.0000042794 -0.0000024438 0.0000104600 0.0001141003 0.0000329645 -0.0000262151 0.0000036033 0.0000041796 -0.0000077468 0.0000107812 0.0000050003 -0.0000142500 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00011 Leave Link 1003 at Mon Nov 16 13:38:35 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.084379251 RMS 0.016876423 Leave Link 716 at Mon Nov 16 13:38:35 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 Mon Nov 16 13:38:36 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= 86.450231090 ECS= 2.211950336 EG= 0.230210043 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.892391469 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 120.1768133038 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 Mon Nov 16 13:38:40 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 13:38:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:38:40 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 13:38:41 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= 0.213606236103999 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213606236103999 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 9.12D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.06D-05 MaxDP=3.39D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213602998400944 Delta-E= -0.000003237703 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213602998400944 IErMin= 2 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D+00 0.152D+01 Coeff: -0.520D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.78D-04 DE=-3.24D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213602105789988 Delta-E= -0.000000892611 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213602105789988 IErMin= 3 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D+00-0.893D+00 0.163D+01 Coeff: 0.264D+00-0.893D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=1.84D-04 DE=-8.93D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213601881140335 Delta-E= -0.000000224650 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213601881140335 IErMin= 4 ErrMin= 9.57D-06 ErrMax= 9.57D-06 EMaxC= 1.00D-01 BMatC= 6.03D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D+00 0.133D+01-0.285D+01 0.290D+01 Coeff: -0.388D+00 0.133D+01-0.285D+01 0.290D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=2.44D-04 DE=-2.25D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213601654738127 Delta-E= -0.000000226402 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213601654738127 IErMin= 5 ErrMin= 6.69D-06 ErrMax= 6.69D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 6.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D+00-0.921D+00 0.218D+01-0.334D+01 0.281D+01 Coeff: 0.263D+00-0.921D+00 0.218D+01-0.334D+01 0.281D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=2.84D-04 DE=-2.26D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213601495995221 Delta-E= -0.000000158743 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213601495995221 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.127D+00-0.301D+00 0.699D+00-0.134D+01 0.185D+01 Coeff: -0.368D-01 0.127D+00-0.301D+00 0.699D+00-0.134D+01 0.185D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=1.51D-04 DE=-1.59D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213601465379441 Delta-E= -0.000000030616 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213601465379441 IErMin= 7 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.223D-02-0.445D-02-0.393D-02 0.118D+00-0.453D+00 Coeff-Com: 0.134D+01 Coeff: 0.267D-03-0.223D-02-0.445D-02-0.393D-02 0.118D+00-0.453D+00 Coeff: 0.134D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=2.74D-05 DE=-3.06D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213601464014346 Delta-E= -0.000000001365 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213601464014346 IErMin= 8 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.492D-02 0.845D-02-0.224D-02-0.374D-01 0.118D+00 Coeff-Com: -0.485D+00 0.140D+01 Coeff: 0.174D-02-0.492D-02 0.845D-02-0.224D-02-0.374D-01 0.118D+00 Coeff: -0.485D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=7.10D-06 DE=-1.37D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213601463909598 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 9.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213601463909598 IErMin= 9 ErrMin= 9.98D-08 ErrMax= 9.98D-08 EMaxC= 1.00D-01 BMatC= 6.90D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.562D-02-0.108D-01 0.841D-02 0.900D-02-0.347D-01 Coeff-Com: 0.132D+00-0.513D+00 0.140D+01 Coeff: -0.173D-02 0.562D-02-0.108D-01 0.841D-02 0.900D-02-0.347D-01 Coeff: 0.132D+00-0.513D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=9.95D-07 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213601463904439 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213601463904439 IErMin=10 ErrMin= 3.10D-08 ErrMax= 3.10D-08 EMaxC= 1.00D-01 BMatC= 4.99D-14 BMatP= 6.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-03-0.315D-02 0.630D-02-0.595D-02-0.389D-03 0.942D-02 Coeff-Com: -0.452D-01 0.191D+00-0.689D+00 0.154D+01 Coeff: 0.950D-03-0.315D-02 0.630D-02-0.595D-02-0.389D-03 0.942D-02 Coeff: -0.452D-01 0.191D+00-0.689D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=2.33D-07 DE=-5.16D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213601463904155 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.90D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213601463904155 IErMin=11 ErrMin= 6.90D-09 ErrMax= 6.90D-09 EMaxC= 1.00D-01 BMatC= 3.70D-15 BMatP= 4.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-03 0.180D-02-0.366D-02 0.365D-02-0.438D-03-0.421D-02 Coeff-Com: 0.217D-01-0.938D-01 0.357D+00-0.966D+00 0.168D+01 Coeff: -0.541D-03 0.180D-02-0.366D-02 0.365D-02-0.438D-03-0.421D-02 Coeff: 0.217D-01-0.938D-01 0.357D+00-0.966D+00 0.168D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=7.43D-08 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213601463904041 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.88D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213601463904041 IErMin=12 ErrMin= 1.88D-09 ErrMax= 1.88D-09 EMaxC= 1.00D-01 BMatC= 2.92D-16 BMatP= 3.70D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.968D-03 0.196D-02-0.196D-02 0.301D-03 0.209D-02 Coeff-Com: -0.110D-01 0.481D-01-0.184D+00 0.514D+00-0.109D+01 0.172D+01 Coeff: 0.290D-03-0.968D-03 0.196D-02-0.196D-02 0.301D-03 0.209D-02 Coeff: -0.110D-01 0.481D-01-0.184D+00 0.514D+00-0.109D+01 0.172D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.23D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.10D-09 MaxDP=4.23D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213601463904 A.U. after 13 cycles Convg = 0.4104D-08 -V/T = 1.0043 KE=-4.945171061603D+01 PE=-1.700202740015D+02 EE= 9.950877277761D+01 Leave Link 502 at Mon Nov 16 13:38:41 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 Mon Nov 16 13:38:41 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: 0.213601463904 ONIOM: gridpoint 2 method: high system: model energy: -230.570280432275 ONIOM: gridpoint 3 method: low system: real energy: 0.358785259845 ONIOM: extrapolated energy = -230.425096636334 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=0.1102) and UGrDif(L=0.2811) is 102.48 degs Angle of Force (L=0.1858) and UGrDif(L=0.2811) is 27.75 degs Angle of Force (L=0.1858) and DerCp (L=0.1102) is 74.73 degs Conical Intersection: SCoef= 0.00084797 EDif= -0.00011918 (' Scaled Projected Gradient of iVec State. ') 0.0000075589 0.0000051703 0.0000426412 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000038999 0.0000122022 -0.0000052011 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000583280 0.0000461719 -0.0000043086 -0.0000915058 0.0000197467 -0.0000257475 0.0000291799 -0.0001483214 0.0000253938 0.0000793421 -0.0000504817 0.0000543162 -0.0000007764 -0.0000069288 -0.0000112838 -0.0000609886 -0.0000253880 -0.0000959566 -0.0000089536 -0.0000047952 0.0000032046 0.0000808651 0.0001360557 0.0000544634 0.0000107354 0.0000138064 -0.0000192704 0.0000089710 0.0000027619 -0.0000182512 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:38:41 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 -0.000007559 -0.000005170 -0.000042641 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 -0.000003900 -0.000012202 0.000005201 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000058328 -0.000046172 0.000004309 32 6 0.000091506 -0.000019747 0.000025748 33 6 -0.000029180 0.000148321 -0.000025394 34 6 -0.000079342 0.000050482 -0.000054316 35 1 0.000000776 0.000006929 0.000011284 36 6 0.000060989 0.000025388 0.000095957 37 1 0.000008954 0.000004795 -0.000003205 38 6 -0.000080865 -0.000136056 -0.000054463 39 1 -0.000010735 -0.000013806 0.000019270 40 1 -0.000008971 -0.000002762 0.000018251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148321 RMS 0.000028187 Leave Link 716 at Mon Nov 16 13:38:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130378 RMS 0.000016191 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 21 22 23 24 25 26 27 28 Eigenvalues --- 0.00450 0.00520 0.00539 0.00574 0.00719 Eigenvalues --- 0.00816 0.01107 0.01201 0.01419 0.01544 Eigenvalues --- 0.01915 0.02022 0.02147 0.02184 0.02512 Eigenvalues --- 0.02898 0.03296 0.03412 0.03481 0.03631 Eigenvalues --- 0.03874 0.03945 0.04170 0.04351 0.04721 Eigenvalues --- 0.04798 0.04894 0.04945 0.04991 0.05028 Eigenvalues --- 0.05124 0.05524 0.05560 0.05951 0.06523 Eigenvalues --- 0.06966 0.07177 0.07459 0.07602 0.07804 Eigenvalues --- 0.08084 0.08175 0.08196 0.08215 0.08264 Eigenvalues --- 0.08326 0.08552 0.09043 0.09342 0.09475 Eigenvalues --- 0.10538 0.11734 0.11790 0.12112 0.12147 Eigenvalues --- 0.12522 0.12602 0.13098 0.13499 0.15115 Eigenvalues --- 0.15785 0.15957 0.16045 0.16655 0.17917 Eigenvalues --- 0.20907 0.21006 0.21892 0.21928 0.22574 Eigenvalues --- 0.23273 0.25140 0.27387 0.29330 0.29839 Eigenvalues --- 0.30161 0.30238 0.30439 0.30480 0.30528 Eigenvalues --- 0.30638 0.30710 0.30816 0.31089 0.31090 Eigenvalues --- 0.31093 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 0.33484 0.34843 0.35224 Eigenvalues --- 0.36480 0.36490 0.36536 0.36702 0.40358 Eigenvalues --- 0.42370 0.46890 0.59341 0.884971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048191 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12393 0.00000 0.00000 0.00000 0.00000 2.12393 R2 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 R3 2.88509 0.00000 0.00000 0.00000 0.00000 2.88509 R4 2.81172 0.00001 0.00000 0.00001 0.00001 2.81174 R5 2.12040 0.00000 0.00000 0.00000 0.00000 2.12040 R6 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 R7 2.92297 0.00000 0.00000 -0.00004 -0.00004 2.92293 R8 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 R9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 R10 2.91052 0.00000 0.00000 -0.00004 -0.00004 2.91048 R11 2.11451 0.00001 0.00000 -0.00004 -0.00004 2.11447 R12 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 R13 2.87138 0.00000 0.00000 0.00001 0.00001 2.87139 R14 2.92405 0.00001 0.00000 0.00001 0.00001 2.92407 R15 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 R17 2.89028 0.00000 0.00000 0.00002 0.00002 2.89030 R18 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 R19 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R20 2.88688 0.00000 0.00000 0.00000 0.00000 2.88688 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 R23 2.88216 0.00000 0.00000 0.00001 0.00001 2.88217 R24 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R25 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R26 2.89164 0.00000 0.00000 0.00000 0.00000 2.89164 R27 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 R28 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R29 2.88364 0.00000 0.00000 -0.00001 -0.00001 2.88363 R30 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 R31 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 R32 2.80331 0.00000 0.00000 0.00000 0.00000 2.80331 R33 2.63566 0.00002 0.00000 -0.00004 -0.00004 2.63562 R34 2.77057 0.00008 0.00000 0.00022 0.00022 2.77080 R35 2.63542 0.00011 0.00000 0.00019 0.00019 2.63561 R36 2.02943 -0.00001 0.00000 -0.00002 -0.00002 2.02941 R37 2.74799 -0.00005 0.00000 -0.00011 -0.00011 2.74788 R38 2.03542 -0.00001 0.00000 -0.00002 -0.00002 2.03540 R39 2.77095 -0.00003 0.00000 -0.00008 -0.00008 2.77087 R40 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R41 2.74749 0.00013 0.00000 0.00021 0.00021 2.74770 R42 2.03237 0.00000 0.00000 0.00001 0.00001 2.03238 A1 1.90076 0.00000 0.00000 -0.00004 -0.00004 1.90072 A2 1.86473 0.00000 0.00000 0.00004 0.00004 1.86477 A3 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A4 2.04072 0.00000 0.00000 -0.00017 -0.00017 2.04055 A5 2.03796 0.00000 0.00000 -0.00011 -0.00011 2.03785 A6 1.70821 0.00000 0.00000 0.00031 0.00031 1.70852 A7 1.88787 0.00000 0.00000 0.00003 0.00003 1.88790 A8 1.94543 0.00000 0.00000 -0.00008 -0.00008 1.94535 A9 1.86978 0.00000 0.00000 0.00012 0.00012 1.86990 A10 1.89255 0.00000 0.00000 -0.00003 -0.00003 1.89252 A11 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A12 1.95694 0.00000 0.00000 -0.00004 -0.00004 1.95691 A13 1.86470 0.00000 0.00000 0.00003 0.00003 1.86473 A14 1.89960 0.00000 0.00000 0.00006 0.00006 1.89966 A15 2.06648 0.00000 0.00000 -0.00016 -0.00016 2.06632 A16 1.85817 0.00000 0.00000 0.00001 0.00001 1.85818 A17 1.85028 0.00000 0.00000 0.00009 0.00009 1.85037 A18 1.91296 0.00000 0.00000 -0.00001 -0.00001 1.91295 A19 1.96306 0.00000 0.00000 -0.00012 -0.00012 1.96294 A20 1.93827 0.00000 0.00000 -0.00004 -0.00004 1.93823 A21 1.98100 -0.00001 0.00000 0.00006 0.00006 1.98107 A22 1.86129 0.00000 0.00000 -0.00003 -0.00003 1.86126 A23 1.78281 0.00001 0.00000 0.00016 0.00016 1.78296 A24 1.92858 0.00000 0.00000 -0.00002 -0.00002 1.92856 A25 1.89523 0.00000 0.00000 -0.00002 -0.00002 1.89521 A26 1.93965 -0.00001 0.00000 0.00000 0.00000 1.93965 A27 1.94291 0.00002 0.00000 0.00005 0.00005 1.94296 A28 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A29 1.91925 -0.00001 0.00000 -0.00002 -0.00002 1.91923 A30 1.89969 0.00000 0.00000 0.00000 0.00000 1.89969 A31 1.90213 -0.00001 0.00000 -0.00004 -0.00004 1.90210 A32 1.91663 0.00000 0.00000 0.00001 0.00001 1.91665 A33 1.95221 0.00001 0.00000 0.00003 0.00003 1.95224 A34 1.85178 0.00000 0.00000 0.00002 0.00002 1.85180 A35 1.88923 0.00000 0.00000 -0.00003 -0.00003 1.88920 A36 1.94839 0.00000 0.00000 0.00001 0.00001 1.94840 A37 1.90651 0.00000 0.00000 0.00001 0.00001 1.90651 A38 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A39 2.03229 -0.00001 0.00000 -0.00001 -0.00001 2.03228 A40 1.85603 0.00000 0.00000 0.00000 0.00000 1.85602 A41 1.88269 0.00001 0.00000 0.00002 0.00002 1.88271 A42 1.89464 0.00000 0.00000 -0.00001 -0.00001 1.89463 A43 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92599 A44 1.89252 0.00000 0.00000 0.00001 0.00001 1.89253 A45 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A46 1.87098 0.00000 0.00000 0.00000 0.00000 1.87099 A47 1.91463 0.00000 0.00000 0.00000 0.00000 1.91462 A48 1.91191 0.00000 0.00000 0.00000 0.00000 1.91191 A49 1.87803 0.00000 0.00000 0.00003 0.00003 1.87806 A50 1.95682 0.00000 0.00000 -0.00003 -0.00003 1.95678 A51 1.94561 -0.00001 0.00000 0.00002 0.00002 1.94564 A52 1.87646 0.00000 0.00000 0.00000 0.00000 1.87645 A53 1.86192 0.00000 0.00000 0.00003 0.00003 1.86195 A54 1.93996 0.00000 0.00000 -0.00004 -0.00004 1.93992 A55 1.94458 0.00000 0.00000 0.00000 0.00000 1.94457 A56 1.91862 0.00000 0.00000 0.00002 0.00002 1.91863 A57 1.78696 0.00000 0.00000 -0.00001 -0.00001 1.78696 A58 1.90456 0.00000 0.00000 -0.00002 -0.00002 1.90454 A59 1.96921 0.00000 0.00000 -0.00002 -0.00002 1.96919 A60 1.93768 0.00000 0.00000 0.00003 0.00003 1.93771 A61 2.15847 -0.00001 0.00000 -0.00007 -0.00007 2.15840 A62 2.10555 0.00000 0.00000 0.00004 0.00004 2.10559 A63 2.01722 0.00000 0.00000 0.00001 0.00001 2.01723 A64 1.97173 0.00001 0.00000 -0.00004 -0.00004 1.97169 A65 2.15500 -0.00002 0.00000 -0.00004 -0.00004 2.15496 A66 2.15484 0.00000 0.00000 0.00007 0.00007 2.15491 A67 2.10430 -0.00001 0.00000 -0.00009 -0.00009 2.10421 A68 2.08271 0.00000 0.00000 -0.00003 -0.00003 2.08268 A69 2.09229 0.00001 0.00000 0.00012 0.00012 2.09241 A70 2.01719 0.00001 0.00000 0.00005 0.00005 2.01724 A71 2.15849 -0.00001 0.00000 -0.00008 -0.00008 2.15842 A72 2.10558 -0.00001 0.00000 0.00000 0.00000 2.10558 A73 1.45282 0.00007 0.00000 0.00001 0.00001 1.45284 A74 2.09090 -0.00002 0.00000 -0.00020 -0.00020 2.09070 A75 2.09086 -0.00002 0.00000 -0.00015 -0.00015 2.09072 A76 2.08274 0.00000 0.00000 -0.00009 -0.00009 2.08265 A77 2.09236 0.00004 0.00000 0.00007 0.00007 2.09243 A78 2.10428 -0.00004 0.00000 -0.00004 -0.00004 2.10423 D1 2.77451 0.00000 0.00000 0.00004 0.00004 2.77456 D2 0.69547 0.00000 0.00000 0.00010 0.00010 0.69557 D3 -1.45132 0.00000 0.00000 0.00012 0.00012 -1.45121 D4 0.64109 0.00000 0.00000 0.00017 0.00017 0.64126 D5 -1.43796 0.00000 0.00000 0.00023 0.00023 -1.43773 D6 2.69843 0.00000 0.00000 0.00024 0.00024 2.69868 D7 -1.54862 0.00000 0.00000 0.00017 0.00017 -1.54845 D8 2.65552 0.00000 0.00000 0.00023 0.00023 2.65575 D9 0.50873 0.00000 0.00000 0.00024 0.00024 0.50897 D10 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0.00000 0.00000 -0.00030 -0.00030 -1.28419 D29 2.91480 0.00000 0.00000 -0.00015 -0.00015 2.91466 D30 0.72944 0.00000 0.00000 -0.00014 -0.00014 0.72930 D31 3.00029 0.00000 0.00000 -0.00035 -0.00035 2.99994 D32 0.91580 0.00000 0.00000 -0.00020 -0.00020 0.91560 D33 -1.26956 0.00000 0.00000 -0.00019 -0.00019 -1.26976 D34 1.64704 -0.00001 0.00000 0.00010 0.00010 1.64714 D35 -0.40019 0.00000 0.00000 0.00012 0.00012 -0.40007 D36 -2.52088 -0.00001 0.00000 0.00009 0.00009 -2.52079 D37 -2.51848 0.00000 0.00000 0.00008 0.00008 -2.51839 D38 1.71748 0.00000 0.00000 0.00011 0.00011 1.71759 D39 -0.40321 -0.00001 0.00000 0.00008 0.00008 -0.40313 D40 -0.54350 0.00000 0.00000 0.00012 0.00012 -0.54338 D41 -2.59073 0.00000 0.00000 0.00014 0.00014 -2.59059 D42 1.57177 0.00000 0.00000 0.00011 0.00011 1.57188 D43 -2.55588 0.00000 0.00000 0.00011 0.00011 -2.55577 D44 -0.53431 0.00000 0.00000 0.00012 0.00012 -0.53419 D45 1.63903 0.00000 0.00000 0.00016 0.00016 1.63919 D46 -0.45471 0.00000 0.00000 0.00011 0.00011 -0.45461 D47 1.56686 0.00000 0.00000 0.00011 0.00011 1.56697 D48 -2.54299 0.00000 0.00000 0.00015 0.00015 -2.54283 D49 1.58350 0.00000 0.00000 0.00008 0.00008 1.58359 D50 -2.67811 0.00000 0.00000 0.00009 0.00009 -2.67802 D51 -0.50477 0.00000 0.00000 0.00013 0.00013 -0.50464 D52 -0.48677 0.00000 0.00000 -0.00019 -0.00019 -0.48696 D53 1.52442 0.00000 0.00000 -0.00020 -0.00020 1.52422 D54 -2.62385 -0.00001 0.00000 -0.00022 -0.00022 -2.62407 D55 -2.58262 0.00000 0.00000 -0.00014 -0.00014 -2.58276 D56 -0.57143 0.00000 0.00000 -0.00015 -0.00015 -0.57157 D57 1.56349 0.00000 0.00000 -0.00017 -0.00017 1.56332 D58 1.66876 0.00000 0.00000 -0.00015 -0.00015 1.66861 D59 -2.60324 0.00000 0.00000 -0.00015 -0.00015 -2.60339 D60 -0.46832 0.00000 0.00000 -0.00017 -0.00017 -0.46849 D61 -1.03169 0.00000 0.00000 -0.00009 -0.00009 -1.03178 D62 1.01269 0.00000 0.00000 -0.00009 -0.00009 1.01261 D63 3.11905 0.00000 0.00000 -0.00008 -0.00008 3.11897 D64 3.10202 0.00000 0.00000 -0.00011 -0.00011 3.10190 D65 -1.13679 0.00000 0.00000 -0.00011 -0.00011 -1.13689 D66 0.96957 0.00000 0.00000 -0.00010 -0.00010 0.96947 D67 1.09769 0.00000 0.00000 -0.00011 -0.00011 1.09758 D68 -3.14111 0.00000 0.00000 -0.00010 -0.00010 -3.14121 D69 -1.03475 0.00000 0.00000 -0.00009 -0.00009 -1.03485 D70 0.65795 0.00000 0.00000 -0.00017 -0.00017 0.65778 D71 2.71773 0.00000 0.00000 -0.00017 -0.00017 2.71756 D72 -1.37784 0.00000 0.00000 -0.00023 -0.00023 -1.37808 D73 -1.48104 0.00000 0.00000 -0.00015 -0.00015 -1.48118 D74 0.57874 0.00000 0.00000 -0.00015 -0.00015 0.57859 D75 2.76636 0.00000 0.00000 -0.00021 -0.00021 2.76614 D76 2.75291 0.00000 0.00000 -0.00015 -0.00015 2.75276 D77 -1.47049 0.00000 0.00000 -0.00015 -0.00015 -1.47064 D78 0.71712 0.00000 0.00000 -0.00022 -0.00022 0.71691 D79 2.64307 0.00000 0.00000 0.00037 0.00037 2.64343 D80 -1.52655 0.00000 0.00000 0.00035 0.00035 -1.52619 D81 0.53384 0.00000 0.00000 0.00039 0.00039 0.53424 D82 0.59749 0.00000 0.00000 0.00030 0.00030 0.59779 D83 2.71106 0.00000 0.00000 0.00029 0.00029 2.71135 D84 -1.51173 0.00000 0.00000 0.00033 0.00033 -1.51141 D85 -1.44317 0.00000 0.00000 0.00031 0.00031 -1.44286 D86 0.67040 0.00000 0.00000 0.00029 0.00029 0.67070 D87 2.73079 0.00000 0.00000 0.00033 0.00033 2.73113 D88 1.17043 0.00000 0.00000 0.00019 0.00019 1.17062 D89 -2.04131 0.00001 0.00000 -0.00003 -0.00003 -2.04134 D90 -0.92170 0.00000 0.00000 0.00021 0.00021 -0.92149 D91 2.14974 0.00000 0.00000 -0.00001 -0.00001 2.14973 D92 -3.06594 0.00000 0.00000 0.00022 0.00022 -3.06572 D93 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D94 2.95290 0.00000 0.00000 -0.00016 -0.00016 2.95274 D95 -0.12950 -0.00001 0.00000 0.00003 0.00003 -0.12947 D96 -0.12179 0.00000 0.00000 0.00004 0.00004 -0.12174 D97 3.07900 -0.00001 0.00000 0.00024 0.00024 3.07924 D98 2.47646 0.00003 0.00000 0.00004 0.00004 2.47651 D99 -0.57046 0.00001 0.00000 0.00006 0.00006 -0.57040 D100 -0.72984 0.00003 0.00000 -0.00016 -0.00016 -0.73000 D101 2.50642 0.00001 0.00000 -0.00015 -0.00015 2.50627 D102 0.12175 -0.00003 0.00000 0.00004 0.00004 0.12179 D103 -2.95346 -0.00002 0.00000 0.00052 0.00052 -2.95294 D104 -3.07903 -0.00002 0.00000 -0.00016 -0.00016 -3.07920 D105 0.12895 -0.00001 0.00000 0.00032 0.00032 0.12927 D106 1.24928 -0.00003 0.00000 0.00011 0.00011 1.24939 D107 -2.92933 -0.00001 0.00000 -0.00009 -0.00009 -2.92942 D108 -1.98750 -0.00001 0.00000 0.00008 0.00008 -1.98741 D109 0.11708 0.00001 0.00000 -0.00012 -0.00012 0.11696 D110 -2.50527 -0.00003 0.00000 -0.00091 -0.00091 -2.50618 D111 0.73011 -0.00003 0.00000 -0.00014 -0.00014 0.72997 D112 0.57211 -0.00004 0.00000 -0.00138 -0.00138 0.57073 D113 -2.47570 -0.00004 0.00000 -0.00061 -0.00061 -2.47631 D114 1.98654 0.00002 0.00000 0.00078 0.00078 1.98732 D115 -1.24935 0.00002 0.00000 0.00000 0.00000 -1.24935 D116 -0.11807 0.00001 0.00000 0.00104 0.00104 -0.11704 D117 2.92922 0.00001 0.00000 0.00025 0.00025 2.92947 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002914 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-1.033271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Nov 16 13:38:44 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 -0.306533 1.989487 2.110037 2 1 0 -0.501318 0.884301 2.172087 3 1 0 -0.982597 2.520028 2.835943 4 6 0 -0.430689 2.378657 0.638975 5 1 0 -0.627557 3.481968 0.584352 6 1 0 -1.281976 1.841179 0.142393 7 6 0 0.927144 2.064349 -0.031792 8 1 0 1.331964 1.144547 0.468666 9 1 0 0.746448 1.789438 -1.104048 10 6 0 2.045890 3.119750 0.049613 11 1 0 2.167230 3.535583 1.081294 12 1 0 1.828700 3.989875 -0.623940 13 6 0 3.429457 2.559458 -0.234312 14 1 0 3.661587 2.713720 -1.320538 15 1 0 3.464294 1.453433 -0.047352 16 6 0 4.493006 3.240113 0.628753 17 1 0 5.449228 3.304347 0.046231 18 1 0 4.188234 4.297856 0.843946 19 6 0 4.767174 2.460465 1.913573 20 1 0 3.843524 1.888167 2.203959 21 1 0 5.556274 1.694592 1.691527 22 6 0 5.210704 3.277853 3.122428 23 1 0 6.156143 3.835340 2.890786 24 1 0 4.419771 4.043035 3.343016 25 6 0 5.422503 2.391538 4.351684 26 1 0 5.876282 1.427256 4.000676 27 1 0 6.134729 2.852075 5.087113 28 6 0 4.097031 2.034822 5.018319 29 1 0 4.156374 1.043474 5.545663 30 1 0 3.815078 2.830601 5.760736 31 6 0 3.157274 2.020786 3.870589 32 6 0 3.209212 1.082268 2.840201 33 6 0 2.041833 2.970280 3.806419 34 6 0 2.089371 1.123102 2.009848 35 1 0 4.000847 0.364697 2.732020 36 6 0 1.648251 3.564019 2.538738 37 1 0 1.570742 3.293269 4.719583 38 6 0 1.154884 2.224767 2.260939 39 1 0 1.868763 0.376016 1.270691 40 1 0 0.968123 4.397069 2.527194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123934 0.000000 3 H 1.124933 1.829737 0.000000 4 C 1.526726 2.142084 2.269637 0.000000 5 H 2.158303 3.047083 2.474074 1.122068 0.000000 6 H 2.201160 2.375858 2.793863 1.122571 1.820928 7 C 2.472852 2.879254 3.475436 1.546748 2.192344 8 H 2.468339 2.516008 3.585127 2.158467 3.052318 9 H 3.388088 3.620671 4.364274 2.184254 2.757398 10 C 3.325167 3.998799 4.158730 2.651417 2.750358 11 H 3.093256 3.916667 3.745872 2.878074 2.839131 12 H 4.004424 4.784490 4.694107 3.048905 2.784087 13 C 4.447298 4.903865 5.375336 3.961824 4.240354 14 H 5.295219 5.733671 6.235568 4.549581 4.755584 15 H 4.377308 4.579946 5.406094 4.061771 4.610559 16 C 5.176278 5.733673 5.947474 4.998499 5.126464 17 H 6.254354 6.766453 7.054504 5.981778 6.103150 18 H 5.209077 5.950480 5.819469 5.005975 4.891309 19 C 5.099307 5.505282 5.823589 5.352483 5.649197 20 H 4.152356 4.459418 4.908166 4.578062 5.015366 21 H 5.885119 6.130411 6.689385 6.117152 6.531487 22 C 5.755409 6.265735 6.246067 6.229078 6.369363 23 H 6.766308 7.317577 7.259109 7.111887 7.173778 24 H 5.298608 5.963706 5.635801 5.797323 5.779320 25 C 6.165102 6.489534 6.583258 6.931395 7.210066 26 H 6.489825 6.656750 7.042370 7.209999 7.628436 27 H 7.148210 7.510435 7.472239 7.944481 8.148628 28 C 5.277455 5.528973 5.549848 6.308496 6.638978 29 H 5.711043 5.753299 5.994316 6.848318 7.310737 30 H 5.569807 5.941191 5.627482 6.668075 6.852462 31 C 3.885677 4.190680 4.296309 4.841992 5.221049 32 C 3.703600 3.775394 4.431528 4.446898 5.056502 33 C 3.058512 3.672869 3.208073 4.061538 4.215351 34 C 2.549709 2.606725 3.474309 3.131519 3.870140 35 H 4.645464 4.566509 5.430559 5.298621 5.979297 36 C 2.546393 3.454847 2.845982 3.055515 3.000943 37 H 3.468967 4.072627 3.265814 4.636119 4.687031 38 C 1.487908 2.132545 2.233077 2.273432 2.751108 39 H 2.835438 2.586147 3.895774 3.114020 4.043466 40 H 2.755942 3.824251 2.724687 3.097746 2.675489 6 7 8 9 10 6 H 0.000000 7 C 2.227186 0.000000 8 H 2.724782 1.122664 0.000000 9 H 2.381344 1.121588 1.797817 0.000000 10 C 3.566236 1.540159 2.141663 2.188426 0.000000 11 H 3.955953 2.222904 2.605770 3.137414 1.118932 12 H 3.857521 2.207055 3.088111 2.498739 1.121590 13 C 4.780735 2.558850 2.625952 2.923680 1.519473 14 H 5.228797 3.091881 3.330270 3.065811 2.157001 15 H 4.765861 2.609711 2.215517 2.935335 2.190408 16 C 5.961877 3.812363 3.795947 4.375358 2.517592 17 H 6.889065 4.689661 4.668517 5.072891 3.408342 18 H 6.037436 4.048478 4.271120 4.683239 2.570708 19 C 6.333468 4.322868 3.952223 5.071741 3.363688 20 H 5.524763 3.678980 3.141997 4.532608 3.064228 21 H 7.013057 4.953322 4.432013 5.564051 4.129135 22 C 7.286943 5.456242 5.161208 6.325192 4.413982 23 H 8.176549 6.246623 6.031561 7.029168 5.047625 24 H 6.899425 5.244327 5.118366 6.192607 4.163445 25 C 7.935431 6.287302 5.776272 7.210619 5.517212 26 H 8.142379 6.415657 5.762451 7.246004 5.757373 27 H 8.971047 7.344566 6.878390 8.276065 6.493587 28 C 7.262635 5.962607 5.397918 6.983552 5.483821 29 H 7.707614 6.525192 5.810629 7.510175 6.242727 30 H 7.650143 6.517721 6.083965 7.591164 5.985863 31 C 5.799883 4.494881 3.958867 5.532867 4.128288 32 C 5.293853 3.797455 3.025246 4.703445 3.645824 33 C 5.074216 4.098184 3.870118 5.213934 3.759781 34 C 3.920332 2.530812 1.717371 3.455979 2.798395 35 H 6.065838 4.469354 3.585230 5.228424 4.313640 36 C 4.158951 3.062128 3.199856 4.151177 2.559538 37 H 5.585447 4.949750 4.769099 6.070885 4.697286 38 C 3.251717 2.309592 2.100113 3.417524 2.546537 39 H 3.653343 2.331004 1.233709 2.982740 3.008402 40 H 4.157258 3.462899 3.866370 4.476025 2.988567 11 12 13 14 15 11 H 0.000000 12 H 1.796889 0.000000 13 C 2.068056 2.181817 0.000000 14 H 2.945736 2.339508 1.121414 0.000000 15 H 2.700290 3.072648 1.122256 1.802291 0.000000 16 C 2.387746 3.038077 1.529481 2.183594 2.169699 17 H 3.449106 3.745303 2.170954 2.326490 2.715622 18 H 2.172982 2.795880 2.181837 2.733466 3.067449 19 C 2.933986 4.172853 2.532330 3.427235 2.560632 20 H 2.604672 4.058781 2.562664 3.624461 2.324050 21 H 3.904773 4.952224 2.996698 3.701486 2.730978 22 C 3.673606 5.097078 3.867381 4.738983 4.052895 23 H 4.390391 5.577091 4.339231 5.021562 4.642433 24 H 3.232156 4.738482 3.997374 4.908224 4.371907 25 C 4.754060 6.342471 5.003178 5.948002 4.905725 26 H 5.169613 6.658605 5.020354 5.905521 4.712207 27 H 5.679332 7.242417 5.976762 6.869758 5.954003 28 C 4.634283 6.387695 5.320811 6.389963 5.138034 29 H 5.486155 7.222421 6.019529 7.083732 5.650563 30 H 5.010945 6.786288 6.013553 7.083902 5.979425 31 C 3.324901 5.083623 4.149032 5.261397 3.970694 32 C 3.193468 4.728665 3.418073 4.491996 2.922463 33 C 2.785965 4.551163 4.292060 5.382854 4.379015 34 C 2.586182 3.901689 2.982482 4.011658 2.496318 35 H 4.017657 5.396537 3.733977 4.696407 3.032844 36 C 1.547349 3.196318 3.445524 4.435149 3.800058 37 H 3.694815 5.394909 5.341757 6.417988 5.449239 38 C 2.033383 3.448502 3.392930 4.398820 3.355077 39 H 3.179280 4.080590 3.077046 3.923461 2.333192 40 H 2.066553 3.291815 4.130483 4.989335 4.639413 16 17 18 19 20 16 C 0.000000 17 H 1.121525 0.000000 18 H 1.121612 1.792628 0.000000 19 C 1.527672 2.159699 2.203469 0.000000 20 H 2.175054 3.039678 2.788379 1.124713 0.000000 21 H 2.156076 2.304294 3.060541 1.121849 1.798214 22 C 2.595174 3.085544 2.697652 1.525179 2.154993 23 H 2.870037 2.978788 2.876828 2.185053 3.100229 24 H 2.831479 3.531888 2.522675 2.160676 2.504589 25 C 3.929919 4.401234 4.178719 2.525587 2.712799 26 H 4.070598 4.398123 4.588550 2.579465 2.751861 27 H 4.766844 5.107344 4.887084 3.477775 3.806746 28 C 4.569225 5.306769 4.749213 3.204639 2.829558 29 H 5.395791 6.084963 5.718230 3.946267 3.460978 30 H 5.192739 5.962420 5.144599 3.980471 3.679626 31 C 3.712202 4.639645 3.925365 2.571966 1.807259 32 C 3.345882 4.214448 3.909414 2.277128 1.206909 33 C 4.022266 5.085367 3.891752 3.357121 2.642903 34 C 3.488068 4.461195 3.980403 2.994735 1.923553 35 H 3.596384 4.237076 4.366884 2.376838 1.620050 36 C 3.441742 4.552740 3.140437 3.366948 2.782045 37 H 5.027658 6.073137 4.783411 4.334101 3.669906 38 C 3.852015 4.950941 3.937864 3.636600 2.710227 39 H 3.937231 4.784783 4.576339 3.627535 2.656552 40 H 4.167424 5.237320 3.634870 4.308103 3.829751 21 22 23 24 25 21 H 0.000000 22 C 2.161854 0.000000 23 H 2.526037 1.121741 0.000000 24 H 3.087757 1.122380 1.806277 0.000000 25 C 2.753191 1.530191 2.181058 2.179524 0.000000 26 H 2.346496 2.153840 2.666280 3.065329 1.122035 27 H 3.633784 2.212487 2.406475 2.720541 1.122594 28 C 3.648657 2.525827 3.465286 2.635094 1.525951 29 H 4.151872 3.460655 4.340733 3.730737 2.201350 30 H 4.569545 3.018025 3.837538 2.771465 2.182205 31 C 3.257287 2.521218 3.639483 2.441664 2.345244 32 C 2.683858 2.984329 4.033158 3.237965 2.982855 33 C 4.295515 3.256407 4.302819 2.649553 3.472921 34 C 3.528080 3.952658 4.966983 3.966624 4.266485 35 H 2.295779 3.178467 4.088505 3.752198 2.958463 36 C 4.414201 3.621278 4.529750 2.925345 4.348156 37 H 5.254461 3.974980 4.966311 3.251777 3.972975 38 C 4.469626 4.277947 5.291809 3.890562 4.755165 39 H 3.938716 4.797724 5.742234 4.924348 5.117021 40 H 5.390070 4.427916 5.230993 3.564376 5.214635 26 27 28 29 30 26 H 0.000000 27 H 1.810318 0.000000 28 C 2.137866 2.196554 0.000000 29 H 2.343578 2.719410 1.124449 0.000000 30 H 3.052172 2.415576 1.124253 1.832093 0.000000 31 C 2.786074 3.322079 1.483450 2.181562 2.158972 32 C 2.928990 4.091391 2.537672 2.866732 3.457350 33 C 4.137832 4.290215 2.562737 3.347960 2.642585 34 C 4.289126 5.368783 3.729991 4.096442 4.467972 35 H 2.501155 4.035712 2.832973 2.898537 3.910027 36 C 4.957748 5.208605 3.805692 4.656762 3.951495 37 H 4.747263 4.599968 2.838145 3.525547 2.516964 38 C 5.094537 5.760176 4.036763 4.603674 4.437594 39 H 4.961666 6.236538 4.664925 4.894288 5.474818 40 H 5.922918 5.969422 4.644995 5.524735 4.584186 31 32 33 34 35 31 C 0.000000 32 C 1.394710 0.000000 33 C 1.466242 2.420939 0.000000 34 C 2.325642 1.394704 2.577207 0.000000 35 H 2.179584 1.073916 3.432366 2.179554 0.000000 36 C 2.536247 2.947299 1.454115 2.536215 3.975893 37 H 2.203880 3.332445 1.077087 3.510165 4.293291 38 C 2.577237 2.420974 1.931574 1.466280 3.432388 39 H 3.335416 2.181503 3.631815 1.073852 2.584839 40 H 3.499116 4.013522 2.196587 3.499100 5.049692 36 37 38 39 40 36 C 0.000000 37 H 2.198954 0.000000 38 C 1.454021 2.712851 0.000000 39 H 3.438013 4.527034 2.215422 0.000000 40 H 1.075490 2.527467 2.196512 4.307995 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): 0.9506284 0.4906609 0.3812131 Leave Link 202 at Mon Nov 16 13:38:44 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 Mon Nov 16 13:38:45 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= 584.958187162 ECS= 6.700910898 EG= 0.775684195 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.434782255 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 679.8746337635 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 Mon Nov 16 13:38:45 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 Mon Nov 16 13:38:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:38:45 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 Mon Nov 16 13:38:46 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= 0.358116839474405 DIIS: error= 5.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.358116839474405 IErMin= 1 ErrMin= 5.33D-05 ErrMax= 5.33D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.13D-05 MaxDP=1.51D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.358115882442689 Delta-E= -0.000000957032 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.358115882442689 IErMin= 2 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D+00 0.152D+01 Coeff: -0.516D+00 0.152D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=1.15D-04 DE=-9.57D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.358115651935236 Delta-E= -0.000000230507 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.358115651935236 IErMin= 3 ErrMin= 6.08D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00-0.767D+00 0.155D+01 Coeff: 0.216D+00-0.767D+00 0.155D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=4.26D-05 DE=-2.31D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.358115630473435 Delta-E= -0.000000021462 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.358115630473435 IErMin= 4 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D+00 0.434D+00-0.104D+01 0.172D+01 Coeff: -0.118D+00 0.434D+00-0.104D+01 0.172D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.11D-05 DE=-2.15D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.358115624851962 Delta-E= -0.000000005621 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.358115624851962 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-02-0.403D-01 0.147D+00-0.735D+00 0.162D+01 Coeff: 0.996D-02-0.403D-01 0.147D+00-0.735D+00 0.162D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.19D-05 DE=-5.62D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.358115621842899 Delta-E= -0.000000003009 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.358115621842899 IErMin= 6 ErrMin= 8.10D-07 ErrMax= 8.10D-07 EMaxC= 1.00D-01 BMatC= 7.61D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01-0.749D-01 0.184D+00-0.272D+00-0.500D+00 0.164D+01 Coeff: 0.204D-01-0.749D-01 0.184D+00-0.272D+00-0.500D+00 0.164D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.88D-05 DE=-3.01D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.358115619835530 Delta-E= -0.000000002007 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.358115619835530 IErMin= 7 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 7.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-02-0.161D-01 0.389D-01-0.295D-02-0.282D+00-0.198D+00 Coeff-Com: 0.145D+01 Coeff: 0.450D-02-0.161D-01 0.389D-01-0.295D-02-0.282D+00-0.198D+00 Coeff: 0.145D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.54D-05 DE=-2.01D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.358115618709917 Delta-E= -0.000000001126 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.358115618709917 IErMin= 8 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.426D-02 0.119D-01-0.121D-02 0.914D-02-0.330D+00 Coeff-Com: -0.256D-01 0.134D+01 Coeff: 0.132D-02-0.426D-02 0.119D-01-0.121D-02 0.914D-02-0.330D+00 Coeff: -0.256D-01 0.134D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.27D-07 MaxDP=1.19D-05 DE=-1.13D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.358115618164561 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.358115618164561 IErMin= 9 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.396D-02 0.961D-02-0.199D-01 0.589D-01 0.438D-03 Coeff-Com: -0.370D+00 0.230D-01 0.130D+01 Coeff: 0.115D-02-0.396D-02 0.961D-02-0.199D-01 0.589D-01 0.438D-03 Coeff: -0.370D+00 0.230D-01 0.130D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=7.80D-06 DE=-5.45D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.358115617950602 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.358115617950602 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.421D-03-0.481D-03-0.396D-02 0.321D-01 0.230D-01 Coeff-Com: -0.335D-01-0.301D+00-0.105D-01 0.129D+01 Coeff: 0.197D-03-0.421D-03-0.481D-03-0.396D-02 0.321D-01 0.230D-01 Coeff: -0.335D-01-0.301D+00-0.105D-01 0.129D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=4.43D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.358115617884550 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.358115617884550 IErMin=11 ErrMin= 6.44D-08 ErrMax= 6.44D-08 EMaxC= 1.00D-01 BMatC= 9.38D-13 BMatP= 3.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-03 0.217D-02-0.462D-02 0.332D-02 0.137D-01 0.245D-02 Coeff-Com: -0.694D-02-0.882D-02-0.166D+00-0.881D-01 0.125D+01 Coeff: -0.624D-03 0.217D-02-0.462D-02 0.332D-02 0.137D-01 0.245D-02 Coeff: -0.694D-02-0.882D-02-0.166D+00-0.881D-01 0.125D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.86D-06 DE=-6.61D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.358115617873182 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.358115617873182 IErMin=12 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 9.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.208D-03 0.597D-03-0.233D-02 0.300D-02 0.128D-02 Coeff-Com: 0.212D-02-0.242D-02 0.178D-01-0.969D-01-0.196D+00 0.127D+01 Coeff: 0.491D-04-0.208D-03 0.597D-03-0.233D-02 0.300D-02 0.128D-02 Coeff: 0.212D-02-0.242D-02 0.178D-01-0.969D-01-0.196D+00 0.127D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=6.03D-07 DE=-1.14D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.358115617872272 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.34D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.358115617872272 IErMin=13 ErrMin= 8.34D-09 ErrMax= 8.34D-09 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.390D-04-0.205D-04 0.116D-03 0.311D-04 0.276D-03 Coeff-Com: -0.578D-03 0.166D-02-0.605D-02 0.167D-01-0.107D-01-0.316D+00 Coeff-Com: 0.131D+01 Coeff: 0.174D-04-0.390D-04-0.205D-04 0.116D-03 0.311D-04 0.276D-03 Coeff: -0.578D-03 0.166D-02-0.605D-02 0.167D-01-0.107D-01-0.316D+00 Coeff: 0.131D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.56D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.358115617871476 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.46D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.358115617871476 IErMin=14 ErrMin= 3.46D-09 ErrMax= 3.46D-09 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 1.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.122D-03 0.319D-03-0.519D-03 0.226D-03 0.133D-03 Coeff-Com: -0.788D-04-0.323D-03 0.187D-02-0.495D-02 0.107D-03 0.575D-01 Coeff-Com: -0.459D+00 0.140D+01 Coeff: 0.316D-04-0.122D-03 0.319D-03-0.519D-03 0.226D-03 0.133D-03 Coeff: -0.788D-04-0.323D-03 0.187D-02-0.495D-02 0.107D-03 0.575D-01 Coeff: -0.459D+00 0.140D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=5.23D-08 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.56D-09 MaxDP=5.23D-08 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.358115617871 A.U. after 15 cycles Convg = 0.4560D-08 -V/T = 1.0025 KE=-1.443894820722D+02 PE=-1.155641883915D+03 EE= 6.205148478418D+02 Leave Link 502 at Mon Nov 16 13:38:47 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 Mon Nov 16 13:38:47 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 Mon Nov 16 13:38:47 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 203.8009495052 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 Mon Nov 16 13:38:47 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 Mon Nov 16 13:38:48 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:38:48 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= -230.907670399879 Leave Link 401 at Mon Nov 16 13:38:49 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 Mon Nov 16 13:38:51 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 -230.570344 ITN= 1 MaxIt= 64 E= -230.5703441313 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703444780 DE=-3.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703455113 DE=-1.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703458974 DE=-3.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703460759 DE=-1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703461526 DE=-7.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703461856 DE=-3.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5703461995 DE=-1.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5703462047 DE=-5.26D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703701706 ( 9) 0.6241677 ( 1) 0.6026869 ( 14)-0.1750869 ( 22) 0.1739843 ( 5)-0.1596752 ( 20) 0.1424283 ( 13) 0.1178429 ( 4)-0.1076198 ( 64)-0.1055503 ( 11)-0.0999288 ( 47) 0.0765216 ( 38)-0.0749213 ( 2) 0.0744179 ( 23)-0.0707991 ( 6)-0.0700793 ( 52)-0.0603943 ( 78) 0.0576180 ( 21) 0.0552751 ( 152)-0.0549025 ( 7)-0.0540585 ( 17) 0.0529678 ( 131)-0.0518155 ( 30)-0.0493311 ( 68) 0.0481155 ( 53)-0.0478554 ( 69)-0.0473205 ( 101)-0.0465429 ( 28) 0.0448809 ( 41)-0.0387184 ( 96) 0.0368875 ( 73)-0.0366395 ( 37)-0.0355191 ( 45)-0.0336505 ( 19) 0.0308933 ( 67) 0.0300217 ( 106)-0.0295593 ( 109) 0.0292014 ( 26) 0.0286053 ( 58)-0.0274401 ( 125) 0.0264559 ( 59) 0.0253511 ( 81) 0.0251601 ( 49) 0.0248150 ( 57)-0.0244752 ( 32)-0.0243273 ( 80)-0.0237863 ( 88)-0.0235338 ( 48)-0.0227688 ( 128) 0.0226376 ( 43)-0.0222504 ( ( 2) EIGENVALUE -230.5703462063 ( 9) 0.6167335 ( 1)-0.6099260 ( 14) 0.1772233 ( 22) 0.1719211 ( 5) 0.1616133 ( 20) 0.1407271 ( 13)-0.1192899 ( 4) 0.1089441 ( 64)-0.1042777 ( 11) 0.1011458 ( 47)-0.0774438 ( 38)-0.0740240 ( 2) 0.0735046 ( 23)-0.0699613 ( 6)-0.0692461 ( 52) 0.0611462 ( 78) 0.0569284 ( 21) 0.0546096 ( 152)-0.0542486 ( 17)-0.0536333 ( 7)-0.0534018 ( 131)-0.0512002 ( 30) 0.0499354 ( 69) 0.0478938 ( 68) 0.0475449 ( 53)-0.0472897 ( 101) 0.0471007 ( 28)-0.0454228 ( 41) 0.0391955 ( 73) 0.0370778 ( 96) 0.0364491 ( 37) 0.0359570 ( 45)-0.0332534 ( 19) 0.0305180 ( 67)-0.0303849 ( 106)-0.0292083 ( 109) 0.0288519 ( 26) 0.0282584 ( 58) 0.0277716 ( 125)-0.0267776 ( 59)-0.0256695 ( 49)-0.0251214 ( 81) 0.0248593 ( 57) 0.0247727 ( 32) 0.0246227 ( 80) 0.0240763 ( 88) 0.0238156 ( 48)-0.0225017 ( 128) 0.0223669 ( 24)-0.0220731 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192863D+01 2 -0.613759D-02 0.141191D+01 3 0.301628D-04 0.235767D+00 0.178683D+01 4 -0.469443D-01 0.432412D-02 -0.318644D+00 0.145175D+00 5 0.808509D-03 0.102265D+01 -0.501301D-02 0.149468D+00 0.644970D+00 6 -0.508126D-05 0.997933D-01 0.829619D-03 0.233243D-02 0.400878D-03 6 6 0.824829D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192840D+01 2 0.613761D-02 0.140159D+01 3 -0.302992D-04 -0.235767D+00 0.178796D+01 4 0.469444D-01 -0.432393D-02 0.318644D+00 0.145010D+00 5 -0.808812D-03 -0.102265D+01 0.501295D-02 -0.149469D+00 0.654298D+00 6 0.509714D-05 -0.997931D-01 -0.829690D-03 -0.233256D-02 -0.400739D-03 6 6 0.827404D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192851D+01 2 0.744784D-08 0.140675D+01 3 -0.681798D-07 0.107974D-06 0.178740D+01 4 0.130491D-07 0.953529D-07 0.741300D-07 0.145093D+00 5 -0.151637D-06 0.250761D-07 -0.299514D-07 -0.167994D-06 0.649634D+00 6 0.793655D-08 0.907481D-07 -0.355155D-07 -0.649630D-07 0.692779D-07 6 6 0.826116D-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 Mon Nov 16 13:43:44 2009, MaxMem= 104857600 cpu: 293.2 (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 Mon Nov 16 13:43:45 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 Mon Nov 16 13:43:45 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= -0.0000240 Derivative Coupling -0.0005634532 0.0027847786 -0.0136258095 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0042451701 -0.0025340102 0.0030041630 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146900644 0.0087705427 0.0032009636 -0.0001998198 0.0076965524 -0.0043822762 0.0485895959 0.0187823494 0.0190020826 -0.0127612206 0.0088479243 0.0048844074 0.0001224155 -0.0001119420 -0.0000317236 -0.0274533287 -0.0391263612 0.0338046070 0.0087037615 0.0106273715 0.0024222661 0.0069809293 -0.0143279102 -0.0520994872 -0.0036869988 -0.0019982137 0.0036956093 -0.0007966465 0.0005889185 0.0001251976 Unscaled Gradient Difference -0.0040445170 -0.0079147051 0.0014372103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0086372691 -0.0127316852 0.0079732781 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0480321500 0.0864058036 0.0541152859 -0.0474523189 -0.0400785366 -0.0825844174 0.0974417937 -0.0713359687 0.0553179621 0.0988064360 -0.0446953955 0.0330247359 -0.0009441895 -0.0007883154 -0.0016397880 -0.0496221835 -0.0413344038 -0.0884416711 0.0001708337 0.0045026664 -0.0075768465 -0.0413298957 0.1195174100 0.0455782923 0.0065218732 0.0109025272 -0.0121571190 -0.0028784129 -0.0024493970 -0.0050469226 Gradient of iOther State 0.0024949338 0.0015195983 0.0110314175 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0079310803 0.0084851697 -0.0065372344 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0363964468 -0.0502924863 -0.0295333015 0.0236347028 0.0132173223 0.0446386987 -0.0900368988 0.0190794590 -0.0437299147 -0.0379018656 0.0144906078 -0.0205288088 0.0003605285 0.0004840218 0.0008371995 0.0481670721 0.0541204013 0.0146244412 -0.0075803780 -0.0113815955 0.0016644545 0.0144683556 -0.0467599239 0.0223213832 -0.0000481795 -0.0036682154 0.0028258344 0.0021142021 0.0007056409 0.0023858305 Gradient of iVec State. -0.0015495832 -0.0063951068 0.0124686279 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007061887 -0.0042465154 0.0014360436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0116357033 0.0361133173 0.0245819844 -0.0238176161 -0.0268612143 -0.0379457188 0.0074048948 -0.0522565097 0.0115880474 0.0609045704 -0.0302047878 0.0124959271 -0.0005836610 -0.0003042936 -0.0008025885 -0.0014551114 0.0127859975 -0.0738172298 -0.0074095443 -0.0068789291 -0.0059123920 -0.0268615401 0.0727574861 0.0678996755 0.0064736938 0.0072343118 -0.0093312846 -0.0007642108 -0.0017437561 -0.0026610921 The angle between DerCp and UGrDif has cos= 0.009 and it is: 1.562 rad or : 89.50 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0847 But the length of DerCp is:0.1028 and GrDif is:0.2911 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1028) and UGrDif(L=0.2911) is 89.50 degs Angle of Force (L=0.1711) and UGrDif(L=0.2911) is 31.17 degs Angle of Force (L=0.1711) and DerCp (L=0.1028) is 120.67 degs Projected Gradient of iVec State. 0.0000093201 0.0000028851 0.0000092966 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000036060 0.0000060350 -0.0000067843 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000098151 -0.0000036813 -0.0000113825 -0.0000074505 0.0000217109 0.0000186326 -0.0000020916 -0.0000303878 -0.0000070524 -0.0000203251 0.0000029092 0.0000112336 -0.0000010611 -0.0000022734 -0.0000011624 -0.0000158725 -0.0000148417 -0.0000105190 -0.0000012108 -0.0000034975 0.0000026936 0.0000376056 0.0000162887 0.0000025247 0.0000027463 0.0000035843 -0.0000048903 0.0000045487 0.0000012686 -0.0000025903 Projected Ivec Gradient: RMS= 0.00001 MAX= 0.00004 Leave Link 1003 at Mon Nov 16 13:45:07 2009, MaxMem= 104857600 cpu: 82.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.073817230 RMS 0.015615163 Leave Link 716 at Mon Nov 16 13:45:07 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Mon Nov 16 13:45:08 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= 86.449057751 ECS= 2.211804038 EG= 0.230214835 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.891076624 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 120.1754984583 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 Mon Nov 16 13:45:12 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Mon Nov 16 13:45:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 16 13:45:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Nov 16 13:45:12 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= 0.213592030537583 DIIS: error= 5.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213592030537583 IErMin= 1 ErrMin= 5.38D-05 ErrMax= 5.38D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.38D-05 MaxDP=1.53D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213591566774554 Delta-E= -0.000000463763 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213591566774554 IErMin= 2 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D+00 0.165D+01 Coeff: -0.651D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.31D-04 DE=-4.64D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213591424574645 Delta-E= -0.000000142200 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213591424574645 IErMin= 3 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00-0.836D+00 0.156D+01 Coeff: 0.280D+00-0.836D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=4.04D-05 DE=-1.42D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213591412092512 Delta-E= -0.000000012482 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213591412092512 IErMin= 4 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D+00 0.754D+00-0.155D+01 0.204D+01 Coeff: -0.248D+00 0.754D+00-0.155D+01 0.204D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=2.83D-05 DE=-1.25D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213591406096924 Delta-E= -0.000000005996 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213591406096924 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+00-0.831D+00 0.178D+01-0.330D+01 0.308D+01 Coeff: 0.271D+00-0.831D+00 0.178D+01-0.330D+01 0.308D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=4.60D-05 DE=-6.00D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213591399788498 Delta-E= -0.000000006308 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213591399788498 IErMin= 6 ErrMin= 8.11D-07 ErrMax= 8.11D-07 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.325D-01-0.833D-01 0.500D+00-0.160D+01 0.216D+01 Coeff: -0.106D-01 0.325D-01-0.833D-01 0.500D+00-0.160D+01 0.216D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=4.40D-05 DE=-6.31D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213591397052682 Delta-E= -0.000000002736 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213591397052682 IErMin= 7 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-03-0.839D-03 0.154D-01-0.479D-01 0.362D+00-0.919D+00 Coeff-Com: 0.159D+01 Coeff: -0.664D-03-0.839D-03 0.154D-01-0.479D-01 0.362D+00-0.919D+00 Coeff: 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.20D-05 DE=-2.74D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213591396832186 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213591396832186 IErMin= 8 ErrMin= 8.88D-08 ErrMax= 8.88D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 8.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.145D-01-0.364D-01 0.895D-01-0.207D+00 0.315D+00 Coeff-Com: -0.624D+00 0.145D+01 Coeff: -0.447D-02 0.145D-01-0.364D-01 0.895D-01-0.207D+00 0.315D+00 Coeff: -0.624D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=3.34D-06 DE=-2.20D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213591396813584 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213591396813584 IErMin= 9 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.120D-02 0.491D-02-0.235D-01 0.734D-01-0.115D+00 Coeff-Com: 0.197D+00-0.576D+00 0.144D+01 Coeff: 0.306D-03-0.120D-02 0.491D-02-0.235D-01 0.734D-01-0.115D+00 Coeff: 0.197D+00-0.576D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=6.96D-07 DE=-1.86D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213591396812262 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213591396812262 IErMin=10 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.157D-02 0.201D-02 0.320D-02-0.256D-01 0.506D-01 Coeff-Com: -0.929D-01 0.247D+00-0.831D+00 0.165D+01 Coeff: 0.572D-03-0.157D-02 0.201D-02 0.320D-02-0.256D-01 0.506D-01 Coeff: -0.929D-01 0.247D+00-0.831D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=2.65D-07 DE=-1.32D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213591396812092 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.67D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213591396812092 IErMin=11 ErrMin= 5.67D-09 ErrMax= 5.67D-09 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03 0.975D-03-0.144D-02-0.662D-03 0.116D-01-0.246D-01 Coeff-Com: 0.434D-01-0.114D+00 0.396D+00-0.992D+00 0.168D+01 Coeff: -0.347D-03 0.975D-03-0.144D-02-0.662D-03 0.116D-01-0.246D-01 Coeff: 0.434D-01-0.114D+00 0.396D+00-0.992D+00 0.168D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.11D-07 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213591396812120 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.36D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.213591396812092 IErMin=12 ErrMin= 1.36D-09 ErrMax= 1.36D-09 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 1.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.325D-03 0.441D-03 0.383D-03-0.473D-02 0.102D-01 Coeff-Com: -0.185D-01 0.483D-01-0.165D+00 0.442D+00-0.967D+00 0.165D+01 Coeff: 0.117D-03-0.325D-03 0.441D-03 0.383D-03-0.473D-02 0.102D-01 Coeff: -0.185D-01 0.483D-01-0.165D+00 0.442D+00-0.967D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=2.38D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.56D-09 MaxDP=2.38D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213591396812 A.U. after 13 cycles Convg = 0.2562D-08 -V/T = 1.0043 KE=-4.945153807593D+01 PE=-1.700180748422D+02 EE= 9.950770585664D+01 Leave Link 502 at Mon Nov 16 13:45:12 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 Mon Nov 16 13:45:12 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213591396812 ONIOM: gridpoint 2 method: high system: model energy: -230.570346206283 ONIOM: gridpoint 3 method: low system: real energy: 0.358115617871 ONIOM: extrapolated energy = -230.425821985224 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=0.1043) and UGrDif(L=0.2899) is 89.58 degs Angle of Force (L=0.1713) and UGrDif(L=0.2899) is 31.61 degs Angle of Force (L=0.1713) and DerCp (L=0.1043) is 121.20 degs Conical Intersection: SCoef= 0.00016531 EDif= -0.00002396 (' Scaled Projected Gradient of iVec State. ') 0.0000062646 0.0000011610 0.0000068442 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000015683 0.0000028479 -0.0000039528 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000171717 0.0000116147 -0.0000040038 -0.0000152280 0.0000151866 0.0000050740 0.0000141530 -0.0000419714 0.0000021209 -0.0000042055 -0.0000043651 0.0000166733 -0.0000012151 -0.0000024032 -0.0000014313 -0.0000241604 -0.0000218378 -0.0000248205 -0.0000011333 -0.0000026993 0.0000014657 0.0000332617 0.0000362363 0.0000123085 0.0000037942 0.0000053597 -0.0000068616 0.0000040725 0.0000008705 -0.0000034167 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Mon Nov 16 13:45:12 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 -0.000006265 -0.000001161 -0.000006844 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 -0.000001568 -0.000002848 0.000003953 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000017172 -0.000011615 0.000004004 32 6 0.000015228 -0.000015187 -0.000005074 33 6 -0.000014153 0.000041971 -0.000002121 34 6 0.000004206 0.000004365 -0.000016673 35 1 0.000001215 0.000002403 0.000001431 36 6 0.000024160 0.000021838 0.000024821 37 1 0.000001133 0.000002699 -0.000001466 38 6 -0.000033262 -0.000036236 -0.000012309 39 1 -0.000003794 -0.000005360 0.000006862 40 1 -0.000004072 -0.000000871 0.000003417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041971 RMS 0.000008019 Leave Link 716 at Mon Nov 16 13:45:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046370 RMS 0.000004637 Search for a local minimum. Step number 29 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 21 22 23 24 25 26 27 28 29 Eigenvalues --- 0.00447 0.00503 0.00538 0.00563 0.00712 Eigenvalues --- 0.00812 0.01097 0.01134 0.01435 0.01541 Eigenvalues --- 0.01817 0.02001 0.02145 0.02198 0.02517 Eigenvalues --- 0.02903 0.03309 0.03422 0.03485 0.03628 Eigenvalues --- 0.03875 0.03939 0.04160 0.04350 0.04718 Eigenvalues --- 0.04797 0.04893 0.04945 0.04991 0.05028 Eigenvalues --- 0.05126 0.05523 0.05559 0.05952 0.06521 Eigenvalues --- 0.06925 0.07173 0.07460 0.07595 0.07797 Eigenvalues --- 0.08083 0.08174 0.08196 0.08215 0.08264 Eigenvalues --- 0.08326 0.08544 0.09043 0.09340 0.09472 Eigenvalues --- 0.10541 0.11726 0.11791 0.12112 0.12148 Eigenvalues --- 0.12508 0.12595 0.13089 0.13485 0.15102 Eigenvalues --- 0.15777 0.15950 0.16049 0.16645 0.17955 Eigenvalues --- 0.20815 0.20918 0.21889 0.21927 0.22462 Eigenvalues --- 0.23298 0.25105 0.27373 0.29381 0.29833 Eigenvalues --- 0.30181 0.30220 0.30480 0.30521 0.30608 Eigenvalues --- 0.30693 0.30813 0.31002 0.31089 0.31090 Eigenvalues --- 0.31093 0.31163 0.31163 0.31311 0.31311 Eigenvalues --- 0.31321 0.31322 0.31343 0.31343 0.31374 Eigenvalues --- 0.31374 0.31383 0.31383 0.31400 0.31401 Eigenvalues --- 0.31415 0.31416 0.33236 0.34850 0.35217 Eigenvalues --- 0.36480 0.36491 0.36526 0.36752 0.40312 Eigenvalues --- 0.42414 0.47343 0.57216 0.824441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012245 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 2.12393 0.00000 0.00000 0.00000 0.00000 2.12393 R2 2.12582 0.00000 0.00000 0.00000 0.00000 2.12581 R3 2.88509 0.00000 0.00000 0.00000 0.00000 2.88509 R4 2.81174 0.00001 0.00000 0.00002 0.00002 2.81175 R5 2.12040 0.00000 0.00000 0.00000 0.00000 2.12040 R6 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 R7 2.92293 0.00000 0.00000 -0.00001 -0.00001 2.92292 R8 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 R9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 R10 2.91048 0.00000 0.00000 -0.00001 -0.00001 2.91046 R11 2.11447 0.00000 0.00000 -0.00001 -0.00001 2.11446 R12 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 R13 2.87139 0.00000 0.00000 0.00001 0.00001 2.87139 R14 2.92407 0.00000 0.00000 0.00001 0.00001 2.92407 R15 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 R16 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 R17 2.89030 0.00000 0.00000 0.00001 0.00001 2.89031 R18 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 R19 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R20 2.88688 0.00000 0.00000 0.00000 0.00000 2.88689 R21 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 R22 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 R23 2.88217 0.00000 0.00000 0.00001 0.00001 2.88218 R24 2.11978 0.00000 0.00000 0.00000 0.00000 2.11978 R25 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 R26 2.89164 0.00000 0.00000 0.00000 0.00000 2.89164 R27 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 R28 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 R29 2.88363 0.00000 0.00000 0.00000 0.00000 2.88362 R30 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 R31 2.12453 0.00000 0.00000 0.00000 0.00000 2.12453 R32 2.80331 0.00000 0.00000 0.00001 0.00001 2.80332 R33 2.63562 0.00002 0.00000 0.00002 0.00002 2.63564 R34 2.77080 0.00003 0.00000 0.00011 0.00011 2.77090 R35 2.63561 0.00002 0.00000 0.00003 0.00003 2.63564 R36 2.02941 0.00000 0.00000 0.00000 0.00000 2.02940 R37 2.74788 -0.00001 0.00000 -0.00003 -0.00003 2.74785 R38 2.03540 0.00000 0.00000 -0.00001 -0.00001 2.03539 R39 2.77087 0.00001 0.00000 0.00002 0.00002 2.77089 R40 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R41 2.74770 0.00005 0.00000 0.00012 0.00012 2.74782 R42 2.03238 0.00000 0.00000 0.00001 0.00001 2.03239 A1 1.90072 0.00000 0.00000 -0.00001 -0.00001 1.90072 A2 1.86477 0.00000 0.00000 0.00001 0.00001 1.86478 A3 1.89664 0.00000 0.00000 0.00001 0.00001 1.89665 A4 2.04055 0.00000 0.00000 -0.00004 -0.00004 2.04051 A5 2.03785 0.00000 0.00000 -0.00003 -0.00003 2.03782 A6 1.70852 0.00000 0.00000 0.00007 0.00007 1.70859 A7 1.88790 0.00000 0.00000 0.00001 0.00001 1.88791 A8 1.94535 0.00000 0.00000 -0.00002 -0.00002 1.94533 A9 1.86990 0.00000 0.00000 0.00002 0.00002 1.86993 A10 1.89252 0.00000 0.00000 -0.00001 -0.00001 1.89251 A11 1.90998 0.00000 0.00000 0.00000 0.00000 1.90999 A12 1.95691 0.00000 0.00000 -0.00001 -0.00001 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D84 -1.51141 0.00000 0.00000 0.00008 0.00008 -1.51132 D85 -1.44286 0.00000 0.00000 0.00007 0.00007 -1.44279 D86 0.67070 0.00000 0.00000 0.00007 0.00007 0.67077 D87 2.73113 0.00000 0.00000 0.00008 0.00008 2.73121 D88 1.17062 0.00000 0.00000 -0.00001 -0.00001 1.17061 D89 -2.04134 0.00000 0.00000 -0.00002 -0.00002 -2.04136 D90 -0.92149 0.00000 0.00000 0.00000 0.00000 -0.92149 D91 2.14973 0.00000 0.00000 -0.00001 -0.00001 2.14973 D92 -3.06572 0.00000 0.00000 0.00000 0.00000 -3.06573 D93 0.00550 0.00000 0.00000 -0.00001 -0.00001 0.00549 D94 2.95274 0.00000 0.00000 0.00000 0.00000 2.95274 D95 -0.12947 0.00000 0.00000 0.00002 0.00002 -0.12945 D96 -0.12174 0.00000 0.00000 0.00001 0.00001 -0.12173 D97 3.07924 0.00000 0.00000 0.00003 0.00003 3.07927 D98 2.47651 0.00001 0.00000 0.00000 0.00000 2.47651 D99 -0.57040 0.00000 0.00000 0.00003 0.00003 -0.57037 D100 -0.73000 0.00001 0.00000 -0.00001 -0.00001 -0.73001 D101 2.50627 0.00000 0.00000 0.00002 0.00002 2.50629 D102 0.12179 -0.00001 0.00000 -0.00004 -0.00004 0.12175 D103 -2.95294 0.00000 0.00000 0.00028 0.00028 -2.95265 D104 -3.07920 -0.00001 0.00000 -0.00006 -0.00006 -3.07926 D105 0.12927 0.00000 0.00000 0.00026 0.00026 0.12953 D106 1.24939 -0.00001 0.00000 -0.00001 -0.00001 1.24939 D107 -2.92942 0.00000 0.00000 -0.00010 -0.00010 -2.92952 D108 -1.98741 0.00000 0.00000 -0.00004 -0.00004 -1.98745 D109 0.11696 0.00000 0.00000 -0.00013 -0.00013 0.11683 D110 -2.50618 0.00000 0.00000 -0.00016 -0.00016 -2.50634 D111 0.72997 -0.00001 0.00000 0.00003 0.00003 0.73000 D112 0.57073 -0.00001 0.00000 -0.00047 -0.00047 0.57026 D113 -2.47631 -0.00001 0.00000 -0.00028 -0.00028 -2.47659 D114 1.98732 0.00000 0.00000 0.00015 0.00015 1.98747 D115 -1.24935 0.00000 0.00000 -0.00004 -0.00004 -1.24939 D116 -0.11704 0.00000 0.00000 0.00024 0.00024 -0.11680 D117 2.92947 0.00000 0.00000 0.00005 0.00005 2.92952 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-9.927928D-09 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) 1.1249 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5267 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4879 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1221 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1226 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5467 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1227 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5402 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1189 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1216 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5195 -DE/DX = 0.0 ! ! R14 R(11,36) 1.5473 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1214 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1223 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5295 -DE/DX = 0.0 ! ! R18 R(16,17) 1.1215 -DE/DX = 0.0 ! ! R19 R(16,18) 1.1216 -DE/DX = 0.0 ! ! R20 R(16,19) 1.5277 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1247 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5252 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1217 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1224 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5302 -DE/DX = 0.0 ! ! R27 R(25,26) 1.122 -DE/DX = 0.0 ! ! R28 R(25,27) 1.1226 -DE/DX = 0.0 ! ! R29 R(25,28) 1.526 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1244 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1243 -DE/DX = 0.0 ! ! R32 R(28,31) 1.4834 -DE/DX = 0.0 ! ! R33 R(31,32) 1.3947 -DE/DX = 0.0 ! ! R34 R(31,33) 1.4662 -DE/DX = 0.0 ! ! R35 R(32,34) 1.3947 -DE/DX = 0.0 ! ! R36 R(32,35) 1.0739 -DE/DX = 0.0 ! ! R37 R(33,36) 1.4541 -DE/DX = 0.0 ! ! R38 R(33,37) 1.0771 -DE/DX = 0.0 ! ! R39 R(34,38) 1.4663 -DE/DX = 0.0 ! ! R40 R(34,39) 1.0739 -DE/DX = 0.0 ! ! R41 R(36,38) 1.454 -DE/DX = 0.0 ! ! R42 R(36,40) 1.0755 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9034 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.8433 -DE/DX = 0.0 ! ! A3 A(2,1,38) 108.6697 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.9151 -DE/DX = 0.0 ! ! A5 A(3,1,38) 116.7605 -DE/DX = 0.0 ! ! A6 A(4,1,38) 97.8909 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1688 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.4603 -DE/DX = 0.0 ! ! A9 A(1,4,7) 107.1374 -DE/DX = 0.0 ! ! A10 A(5,4,6) 108.4335 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4339 -DE/DX = 0.0 ! ! A12 A(6,4,7) 112.1224 -DE/DX = 0.0 ! ! A13 A(4,7,8) 106.841 -DE/DX = 0.0 ! ! A14 A(4,7,9) 108.8424 -DE/DX = 0.0 ! ! A15 A(4,7,10) 118.3917 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.466 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.0183 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.604 -DE/DX = 0.0 ! ! A19 A(7,10,11) 112.4681 -DE/DX = 0.0 ! ! A20 A(7,10,12) 111.0521 -DE/DX = 0.0 ! ! A21 A(7,10,13) 113.5067 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.6422 -DE/DX = 0.0 ! ! A23 A(11,10,13) 102.1563 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.4982 -DE/DX = 0.0 ! ! A25 A(10,13,14) 108.5876 -DE/DX = 0.0 ! ! A26 A(10,13,15) 111.1337 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.3234 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.8885 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9636 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.8442 -DE/DX = 0.0 ! ! A31 A(13,16,17) 108.9821 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.8158 -DE/DX = 0.0 ! ! A33 A(13,16,19) 111.8551 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.1002 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.243 -DE/DX = 0.0 ! ! A36 A(18,16,19) 111.6351 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.2351 -DE/DX = 0.0 ! ! A38 A(16,19,21) 107.9497 -DE/DX = 0.0 ! ! A39 A(16,19,22) 116.4412 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.3421 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.8714 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.5541 -DE/DX = 0.0 ! ! A43 A(19,22,23) 110.3512 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.4342 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.5032 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.1998 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.6999 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.5444 -DE/DX = 0.0 ! ! A49 A(22,25,26) 107.605 -DE/DX = 0.0 ! ! A50 A(22,25,27) 112.1153 -DE/DX = 0.0 ! ! A51 A(22,25,28) 111.4767 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.5129 -DE/DX = 0.0 ! ! A53 A(26,25,28) 106.6819 -DE/DX = 0.0 ! ! A54 A(27,25,28) 111.1491 -DE/DX = 0.0 ! ! A55 A(25,28,29) 111.4159 -DE/DX = 0.0 ! ! A56 A(25,28,30) 109.9297 -DE/DX = 0.0 ! ! A57 A(25,28,31) 102.385 -DE/DX = 0.0 ! ! A58 A(29,28,30) 109.1221 -DE/DX = 0.0 ! ! A59 A(29,28,31) 112.8262 -DE/DX = 0.0 ! ! A60 A(30,28,31) 111.0228 -DE/DX = 0.0 ! ! A61 A(28,31,32) 123.667 -DE/DX = 0.0 ! ! A62 A(28,31,33) 120.6414 -DE/DX = 0.0 ! ! A63 A(32,31,33) 115.579 -DE/DX = 0.0 ! ! A64 A(31,32,34) 112.9695 -DE/DX = 0.0 ! ! A65 A(31,32,35) 123.47 -DE/DX = 0.0 ! ! A66 A(34,32,35) 123.4675 -DE/DX = 0.0 ! ! A67 A(31,33,36) 120.5625 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.3285 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.8865 -DE/DX = 0.0 ! ! A70 A(32,34,38) 115.5796 -DE/DX = 0.0 ! ! A71 A(32,34,39) 123.6681 -DE/DX = 0.0 ! ! A72 A(38,34,39) 120.6406 -DE/DX = 0.0 ! ! A73 A(33,36,38) 83.2414 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.7883 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.7891 -DE/DX = 0.0 ! ! A76 A(1,38,34) 119.3273 -DE/DX = 0.0 ! ! A77 A(1,38,36) 119.8872 -DE/DX = 0.0 ! ! A78 A(34,38,36) 120.5637 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 158.9704 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 39.8532 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -83.1481 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 36.7413 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -82.3759 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 154.6228 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -88.7197 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 152.1631 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 29.1619 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 20.0938 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -165.2864 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 143.6927 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -41.6875 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -90.7367 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 83.8831 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 34.5771 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 149.1728 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -84.8517 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 151.63 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -93.7742 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 32.2013 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -88.0134 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 26.5824 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 152.5579 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 46.2765 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -73.1474 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 161.6412 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -73.5786 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 166.9975 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 41.786 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 171.8837 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 52.4598 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -72.7517 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 94.3741 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -22.9222 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -144.4305 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -144.2933 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 98.4104 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -23.0979 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -31.1335 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -148.4297 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 90.0619 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -146.4348 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -30.6069 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 93.9186 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -26.047 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 89.781 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -145.6936 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 90.7328 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -153.4393 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -28.9139 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -27.9009 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 87.3314 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -150.3479 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -147.9811 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -32.7488 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 89.5719 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 95.6045 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -149.1632 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -26.8425 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -59.1169 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 58.0181 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 178.7039 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 177.726 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -65.1391 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 55.5468 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 62.8868 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) -179.9782 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -59.2924 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 37.6882 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 155.7047 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -78.9579 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -84.8656 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 33.1509 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 158.4883 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 157.7218 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -84.2617 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 41.0757 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) 151.4575 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -87.4445 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 30.6095 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 34.2508 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 155.3488 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -86.5972 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -82.6699 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 38.428 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 156.482 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 67.0716 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -116.96 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -52.7977 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 123.1707 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -175.6531 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 0.3153 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) 169.1793 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) -7.4178 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) -6.9754 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) 176.4275 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 141.8934 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -32.6816 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -41.8262 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 143.5988 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) 6.9779 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) -169.1908 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) -176.4249 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) 7.4064 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) 71.5849 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -167.8434 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) -113.8703 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 6.7014 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) -143.5935 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) 41.8239 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) 32.7005 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) -141.882 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) 113.8651 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) -71.5826 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) -6.7057 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) 167.8465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 39 0.744 Angstoms. Leave Link 103 at Mon Nov 16 13:45:14 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 -0.306533 1.989487 2.110037 2 1 0 -0.501318 0.884301 2.172087 3 1 0 -0.982597 2.520028 2.835943 4 6 0 -0.430689 2.378657 0.638975 5 1 0 -0.627557 3.481968 0.584352 6 1 0 -1.281976 1.841179 0.142393 7 6 0 0.927144 2.064349 -0.031792 8 1 0 1.331964 1.144547 0.468666 9 1 0 0.746448 1.789438 -1.104048 10 6 0 2.045890 3.119750 0.049613 11 1 0 2.167230 3.535583 1.081294 12 1 0 1.828700 3.989875 -0.623940 13 6 0 3.429457 2.559458 -0.234312 14 1 0 3.661587 2.713720 -1.320538 15 1 0 3.464294 1.453433 -0.047352 16 6 0 4.493006 3.240113 0.628753 17 1 0 5.449228 3.304347 0.046231 18 1 0 4.188234 4.297856 0.843946 19 6 0 4.767174 2.460465 1.913573 20 1 0 3.843524 1.888167 2.203959 21 1 0 5.556274 1.694592 1.691527 22 6 0 5.210704 3.277853 3.122428 23 1 0 6.156143 3.835340 2.890786 24 1 0 4.419771 4.043035 3.343016 25 6 0 5.422503 2.391538 4.351684 26 1 0 5.876282 1.427256 4.000676 27 1 0 6.134729 2.852075 5.087113 28 6 0 4.097031 2.034822 5.018319 29 1 0 4.156374 1.043474 5.545663 30 1 0 3.815078 2.830601 5.760736 31 6 0 3.157274 2.020786 3.870589 32 6 0 3.209212 1.082268 2.840201 33 6 0 2.041833 2.970280 3.806419 34 6 0 2.089371 1.123102 2.009848 35 1 0 4.000847 0.364697 2.732020 36 6 0 1.648251 3.564019 2.538738 37 1 0 1.570742 3.293269 4.719583 38 6 0 1.154884 2.224767 2.260939 39 1 0 1.868763 0.376016 1.270691 40 1 0 0.968123 4.397069 2.527194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123934 0.000000 3 H 1.124933 1.829737 0.000000 4 C 1.526726 2.142084 2.269637 0.000000 5 H 2.158303 3.047083 2.474074 1.122068 0.000000 6 H 2.201160 2.375858 2.793863 1.122571 1.820928 7 C 2.472852 2.879254 3.475436 1.546748 2.192344 8 H 2.468339 2.516008 3.585127 2.158467 3.052318 9 H 3.388088 3.620671 4.364274 2.184254 2.757398 10 C 3.325167 3.998799 4.158730 2.651417 2.750358 11 H 3.093256 3.916667 3.745872 2.878074 2.839131 12 H 4.004424 4.784490 4.694107 3.048905 2.784087 13 C 4.447298 4.903865 5.375336 3.961824 4.240354 14 H 5.295219 5.733671 6.235568 4.549581 4.755584 15 H 4.377308 4.579946 5.406094 4.061771 4.610559 16 C 5.176278 5.733673 5.947474 4.998499 5.126464 17 H 6.254354 6.766453 7.054504 5.981778 6.103150 18 H 5.209077 5.950480 5.819469 5.005975 4.891309 19 C 5.099307 5.505282 5.823589 5.352483 5.649197 20 H 4.152356 4.459418 4.908166 4.578062 5.015366 21 H 5.885119 6.130411 6.689385 6.117152 6.531487 22 C 5.755409 6.265735 6.246067 6.229078 6.369363 23 H 6.766308 7.317577 7.259109 7.111887 7.173778 24 H 5.298608 5.963706 5.635801 5.797323 5.779320 25 C 6.165102 6.489534 6.583258 6.931395 7.210066 26 H 6.489825 6.656750 7.042370 7.209999 7.628436 27 H 7.148210 7.510435 7.472239 7.944481 8.148628 28 C 5.277455 5.528973 5.549848 6.308496 6.638978 29 H 5.711043 5.753299 5.994316 6.848318 7.310737 30 H 5.569807 5.941191 5.627482 6.668075 6.852462 31 C 3.885677 4.190680 4.296309 4.841992 5.221049 32 C 3.703600 3.775394 4.431528 4.446898 5.056502 33 C 3.058512 3.672869 3.208073 4.061538 4.215351 34 C 2.549709 2.606725 3.474309 3.131519 3.870140 35 H 4.645464 4.566509 5.430559 5.298621 5.979297 36 C 2.546393 3.454847 2.845982 3.055515 3.000943 37 H 3.468967 4.072627 3.265814 4.636119 4.687031 38 C 1.487908 2.132545 2.233077 2.273432 2.751108 39 H 2.835438 2.586147 3.895774 3.114020 4.043466 40 H 2.755942 3.824251 2.724687 3.097746 2.675489 6 7 8 9 10 6 H 0.000000 7 C 2.227186 0.000000 8 H 2.724782 1.122664 0.000000 9 H 2.381344 1.121588 1.797817 0.000000 10 C 3.566236 1.540159 2.141663 2.188426 0.000000 11 H 3.955953 2.222904 2.605770 3.137414 1.118932 12 H 3.857521 2.207055 3.088111 2.498739 1.121590 13 C 4.780735 2.558850 2.625952 2.923680 1.519473 14 H 5.228797 3.091881 3.330270 3.065811 2.157001 15 H 4.765861 2.609711 2.215517 2.935335 2.190408 16 C 5.961877 3.812363 3.795947 4.375358 2.517592 17 H 6.889065 4.689661 4.668517 5.072891 3.408342 18 H 6.037436 4.048478 4.271120 4.683239 2.570708 19 C 6.333468 4.322868 3.952223 5.071741 3.363688 20 H 5.524763 3.678980 3.141997 4.532608 3.064228 21 H 7.013057 4.953322 4.432013 5.564051 4.129135 22 C 7.286943 5.456242 5.161208 6.325192 4.413982 23 H 8.176549 6.246623 6.031561 7.029168 5.047625 24 H 6.899425 5.244327 5.118366 6.192607 4.163445 25 C 7.935431 6.287302 5.776272 7.210619 5.517212 26 H 8.142379 6.415657 5.762451 7.246004 5.757373 27 H 8.971047 7.344566 6.878390 8.276065 6.493587 28 C 7.262635 5.962607 5.397918 6.983552 5.483821 29 H 7.707614 6.525192 5.810629 7.510175 6.242727 30 H 7.650143 6.517721 6.083965 7.591164 5.985863 31 C 5.799883 4.494881 3.958867 5.532867 4.128288 32 C 5.293853 3.797455 3.025246 4.703445 3.645824 33 C 5.074216 4.098184 3.870118 5.213934 3.759781 34 C 3.920332 2.530812 1.717371 3.455979 2.798395 35 H 6.065838 4.469354 3.585230 5.228424 4.313640 36 C 4.158951 3.062128 3.199856 4.151177 2.559538 37 H 5.585447 4.949750 4.769099 6.070885 4.697286 38 C 3.251717 2.309592 2.100113 3.417524 2.546537 39 H 3.653343 2.331004 1.233709 2.982740 3.008402 40 H 4.157258 3.462899 3.866370 4.476025 2.988567 11 12 13 14 15 11 H 0.000000 12 H 1.796889 0.000000 13 C 2.068056 2.181817 0.000000 14 H 2.945736 2.339508 1.121414 0.000000 15 H 2.700290 3.072648 1.122256 1.802291 0.000000 16 C 2.387746 3.038077 1.529481 2.183594 2.169699 17 H 3.449106 3.745303 2.170954 2.326490 2.715622 18 H 2.172982 2.795880 2.181837 2.733466 3.067449 19 C 2.933986 4.172853 2.532330 3.427235 2.560632 20 H 2.604672 4.058781 2.562664 3.624461 2.324050 21 H 3.904773 4.952224 2.996698 3.701486 2.730978 22 C 3.673606 5.097078 3.867381 4.738983 4.052895 23 H 4.390391 5.577091 4.339231 5.021562 4.642433 24 H 3.232156 4.738482 3.997374 4.908224 4.371907 25 C 4.754060 6.342471 5.003178 5.948002 4.905725 26 H 5.169613 6.658605 5.020354 5.905521 4.712207 27 H 5.679332 7.242417 5.976762 6.869758 5.954003 28 C 4.634283 6.387695 5.320811 6.389963 5.138034 29 H 5.486155 7.222421 6.019529 7.083732 5.650563 30 H 5.010945 6.786288 6.013553 7.083902 5.979425 31 C 3.324901 5.083623 4.149032 5.261397 3.970694 32 C 3.193468 4.728665 3.418073 4.491996 2.922463 33 C 2.785965 4.551163 4.292060 5.382854 4.379015 34 C 2.586182 3.901689 2.982482 4.011658 2.496318 35 H 4.017657 5.396537 3.733977 4.696407 3.032844 36 C 1.547349 3.196318 3.445524 4.435149 3.800058 37 H 3.694815 5.394909 5.341757 6.417988 5.449239 38 C 2.033383 3.448502 3.392930 4.398820 3.355077 39 H 3.179280 4.080590 3.077046 3.923461 2.333192 40 H 2.066553 3.291815 4.130483 4.989335 4.639413 16 17 18 19 20 16 C 0.000000 17 H 1.121525 0.000000 18 H 1.121612 1.792628 0.000000 19 C 1.527672 2.159699 2.203469 0.000000 20 H 2.175054 3.039678 2.788379 1.124713 0.000000 21 H 2.156076 2.304294 3.060541 1.121849 1.798214 22 C 2.595174 3.085544 2.697652 1.525179 2.154993 23 H 2.870037 2.978788 2.876828 2.185053 3.100229 24 H 2.831479 3.531888 2.522675 2.160676 2.504589 25 C 3.929919 4.401234 4.178719 2.525587 2.712799 26 H 4.070598 4.398123 4.588550 2.579465 2.751861 27 H 4.766844 5.107344 4.887084 3.477775 3.806746 28 C 4.569225 5.306769 4.749213 3.204639 2.829558 29 H 5.395791 6.084963 5.718230 3.946267 3.460978 30 H 5.192739 5.962420 5.144599 3.980471 3.679626 31 C 3.712202 4.639645 3.925365 2.571966 1.807259 32 C 3.345882 4.214448 3.909414 2.277128 1.206909 33 C 4.022266 5.085367 3.891752 3.357121 2.642903 34 C 3.488068 4.461195 3.980403 2.994735 1.923553 35 H 3.596384 4.237076 4.366884 2.376838 1.620050 36 C 3.441742 4.552740 3.140437 3.366948 2.782045 37 H 5.027658 6.073137 4.783411 4.334101 3.669906 38 C 3.852015 4.950941 3.937864 3.636600 2.710227 39 H 3.937231 4.784783 4.576339 3.627535 2.656552 40 H 4.167424 5.237320 3.634870 4.308103 3.829751 21 22 23 24 25 21 H 0.000000 22 C 2.161854 0.000000 23 H 2.526037 1.121741 0.000000 24 H 3.087757 1.122380 1.806277 0.000000 25 C 2.753191 1.530191 2.181058 2.179524 0.000000 26 H 2.346496 2.153840 2.666280 3.065329 1.122035 27 H 3.633784 2.212487 2.406475 2.720541 1.122594 28 C 3.648657 2.525827 3.465286 2.635094 1.525951 29 H 4.151872 3.460655 4.340733 3.730737 2.201350 30 H 4.569545 3.018025 3.837538 2.771465 2.182205 31 C 3.257287 2.521218 3.639483 2.441664 2.345244 32 C 2.683858 2.984329 4.033158 3.237965 2.982855 33 C 4.295515 3.256407 4.302819 2.649553 3.472921 34 C 3.528080 3.952658 4.966983 3.966624 4.266485 35 H 2.295779 3.178467 4.088505 3.752198 2.958463 36 C 4.414201 3.621278 4.529750 2.925345 4.348156 37 H 5.254461 3.974980 4.966311 3.251777 3.972975 38 C 4.469626 4.277947 5.291809 3.890562 4.755165 39 H 3.938716 4.797724 5.742234 4.924348 5.117021 40 H 5.390070 4.427916 5.230993 3.564376 5.214635 26 27 28 29 30 26 H 0.000000 27 H 1.810318 0.000000 28 C 2.137866 2.196554 0.000000 29 H 2.343578 2.719410 1.124449 0.000000 30 H 3.052172 2.415576 1.124253 1.832093 0.000000 31 C 2.786074 3.322079 1.483450 2.181562 2.158972 32 C 2.928990 4.091391 2.537672 2.866732 3.457350 33 C 4.137832 4.290215 2.562737 3.347960 2.642585 34 C 4.289126 5.368783 3.729991 4.096442 4.467972 35 H 2.501155 4.035712 2.832973 2.898537 3.910027 36 C 4.957748 5.208605 3.805692 4.656762 3.951495 37 H 4.747263 4.599968 2.838145 3.525547 2.516964 38 C 5.094537 5.760176 4.036763 4.603674 4.437594 39 H 4.961666 6.236538 4.664925 4.894288 5.474818 40 H 5.922918 5.969422 4.644995 5.524735 4.584186 31 32 33 34 35 31 C 0.000000 32 C 1.394710 0.000000 33 C 1.466242 2.420939 0.000000 34 C 2.325642 1.394704 2.577207 0.000000 35 H 2.179584 1.073916 3.432366 2.179554 0.000000 36 C 2.536247 2.947299 1.454115 2.536215 3.975893 37 H 2.203880 3.332445 1.077087 3.510165 4.293291 38 C 2.577237 2.420974 1.931574 1.466280 3.432388 39 H 3.335416 2.181503 3.631815 1.073852 2.584839 40 H 3.499116 4.013522 2.196587 3.499100 5.049692 36 37 38 39 40 36 C 0.000000 37 H 2.198954 0.000000 38 C 1.454021 2.712851 0.000000 39 H 3.438013 4.527034 2.215422 0.000000 40 H 1.075490 2.527467 2.196512 4.307995 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): 0.9506284 0.4906609 0.3812131 Leave Link 202 at Mon Nov 16 13:45:15 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-CX1-1-2-6\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09\ 16-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,-0.30653 34982,1.9894872829,2.1100373464\H,-0.5013178406,0.8843007259,2.1720874 202\H,-0.9825973509,2.5200275073,2.8359427548\C,-0.4306894777,2.378657 2778,0.6389752087\H,-0.627557282,3.4819684743,0.5843521823\H,-1.281976 0522,1.841179366,0.1423932581\C,0.9271440017,2.0643493105,-0.031792192 7\H,1.3319641842,1.1445470667,0.46866634\H,0.7464484356,1.7894382573,- 1.1040482775\C,2.045889523,3.1197497957,0.0496125837\H,2.1672303205,3. 5355831145,1.0812942497\H,1.8286999942,3.9898753735,-0.6239403401\C,3. 4294565363,2.5594575326,-0.2343116457\H,3.6615873443,2.7137196347,-1.3 205384115\H,3.4642942535,1.4534329956,-0.0473517747\C,4.4930061907,3.2 40113478,0.6287528895\H,5.4492275795,3.3043472224,0.0462307162\H,4.188 2339955,4.2978557558,0.8439464562\C,4.7671741186,2.4604654615,1.913573 247\H,3.843523803,1.8881674068,2.2039590596\H,5.5562744638,1.694592307 2,1.6915270891\C,5.2107039583,3.2778532397,3.1224278061\H,6.15614259,3 .8353397581,2.8907858455\H,4.4197706948,4.0430351308,3.3430160384\C,5. 4225027702,2.3915375656,4.3516839416\H,5.876281964,1.4272556259,4.0006 759046\H,6.134728739,2.8520752969,5.0871134459\C,4.0970305583,2.034821 8897,5.018319213\H,4.1563744652,1.0434737998,5.5456634303\H,3.81507770 38,2.8306011669,5.7607357055\C,3.1572738349,2.0207857183,3.8705893954\ C,3.2092122866,1.0822675896,2.8402006374\C,2.0418333975,2.9702803981,3 .8064193412\C,2.0893708126,1.1231024652,2.0098475858\H,4.0008469178,0. 3646966102,2.7320201346\C,1.6482510798,3.5640188652,2.5387375079\H,1.5 707415212,3.2932686433,4.7195826354\C,1.1548839013,2.2247671943,2.2609 388946\H,1.8687633721,0.376015925,1.270691015\H,0.9681230897,4.3970686 599,2.5271942125\\Version=EM64L-GDVRevH.01\HF=0.2135914\RMSD=2.562e-09 \RMSF=8.019e-06\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 3 hours 18 minutes 51.2 seconds. File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 140 Scr= 1 Normal termination of Gaussian DV at Mon Nov 16 13:45:17 2009.