Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3122554.cx1/Gau-29813.inp -scrdir=/tmp/pbs.3122554.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 29814. 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 12-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_con_dir %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 Thu Nov 12 13:03:09 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 0.91112 2.91313 3.37163 H H 0 2.2181 4.06162 4.62009 H C 0 0.98742 2.16362 2.18803 H H 0 1.44252 -0.31131 2.44694 H H 0 -0.01678 3.38302 3.64705 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 Thu Nov 12 13:03:09 2009, MaxMem= 104857600 cpu: 0.3 (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) 1.5847 estimate D2E/DX2 ! ! R5 R(4,5) 1.1222 estimate D2E/DX2 ! ! R6 R(4,6) 1.1225 estimate D2E/DX2 ! ! R7 R(4,7) 1.5185 estimate D2E/DX2 ! ! R8 R(7,8) 1.1224 estimate D2E/DX2 ! ! R9 R(7,9) 1.1216 estimate D2E/DX2 ! ! R10 R(7,10) 1.5158 estimate D2E/DX2 ! ! R11 R(10,11) 1.1247 estimate D2E/DX2 ! ! R12 R(10,12) 1.1218 estimate D2E/DX2 ! ! R13 R(10,13) 1.5164 estimate D2E/DX2 ! ! R14 R(13,14) 1.1215 estimate D2E/DX2 ! ! R15 R(13,15) 1.1219 estimate D2E/DX2 ! ! R16 R(13,16) 1.5191 estimate D2E/DX2 ! ! R17 R(16,17) 1.1215 estimate D2E/DX2 ! ! R18 R(16,18) 1.1219 estimate D2E/DX2 ! ! R19 R(16,19) 1.5164 estimate D2E/DX2 ! ! R20 R(19,20) 1.1247 estimate D2E/DX2 ! ! R21 R(19,21) 1.1218 estimate D2E/DX2 ! ! R22 R(19,22) 1.5158 estimate D2E/DX2 ! ! R23 R(22,23) 1.1216 estimate D2E/DX2 ! ! R24 R(22,24) 1.1224 estimate D2E/DX2 ! ! R25 R(22,25) 1.5185 estimate D2E/DX2 ! ! R26 R(25,26) 1.1222 estimate D2E/DX2 ! ! R27 R(25,27) 1.1225 estimate D2E/DX2 ! ! R28 R(25,28) 1.523 estimate D2E/DX2 ! ! R29 R(28,29) 1.1247 estimate D2E/DX2 ! ! R30 R(28,30) 1.124 estimate D2E/DX2 ! ! R31 R(28,31) 1.4738 estimate D2E/DX2 ! ! R32 R(31,32) 1.403 estimate D2E/DX2 ! ! R33 R(31,33) 1.4026 estimate D2E/DX2 ! ! R34 R(32,34) 1.3944 estimate D2E/DX2 ! ! R35 R(32,35) 1.0759 estimate D2E/DX2 ! ! R36 R(33,36) 1.3944 estimate D2E/DX2 ! ! R37 R(33,37) 1.076 estimate D2E/DX2 ! ! R38 R(34,38) 1.8044 estimate D2E/DX2 ! ! R39 R(34,39) 1.076 estimate D2E/DX2 ! ! R40 R(36,38) 1.403 estimate D2E/DX2 ! ! R41 R(36,40) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.9771 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8152 estimate D2E/DX2 ! ! A3 A(2,1,38) 121.3677 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3637 estimate D2E/DX2 ! ! A5 A(3,1,38) 122.8807 estimate D2E/DX2 ! ! A6 A(4,1,38) 84.2597 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) 120.3708 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.9531 estimate D2E/DX2 ! ! A69 A(36,33,37) 119.6366 estimate D2E/DX2 ! ! A70 A(32,34,38) 113.3912 estimate D2E/DX2 ! ! A71 A(32,34,39) 119.6362 estimate D2E/DX2 ! ! A72 A(38,34,39) 120.7569 estimate D2E/DX2 ! ! A73 A(33,36,38) 120.3908 estimate D2E/DX2 ! ! A74 A(33,36,40) 119.7943 estimate D2E/DX2 ! ! A75 A(38,36,40) 119.7463 estimate D2E/DX2 ! ! A76 A(1,38,34) 94.6657 estimate D2E/DX2 ! ! A77 A(1,38,36) 113.192 estimate D2E/DX2 ! ! A78 A(34,38,36) 97.1108 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) -68.6763 estimate D2E/DX2 ! ! D8 D(38,1,4,6) 175.344 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 54.138 estimate D2E/DX2 ! ! D10 D(2,1,38,34) -34.3628 estimate D2E/DX2 ! ! D11 D(2,1,38,36) -134.1555 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 108.8915 estimate D2E/DX2 ! ! D13 D(3,1,38,36) 9.0987 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -142.9256 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 117.2817 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) 173.0577 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -4.6461 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -3.5066 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 178.7896 estimate D2E/DX2 ! ! D102 D(31,32,34,38) 24.5268 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.0425 estimate D2E/DX2 ! ! D104 D(35,32,34,38) -152.4583 estimate D2E/DX2 ! ! D105 D(35,32,34,39) 0.0574 estimate D2E/DX2 ! ! D106 D(31,33,36,38) -37.37 estimate D2E/DX2 ! ! D107 D(31,33,36,40) 145.6505 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 140.341 estimate D2E/DX2 ! ! D109 D(37,33,36,40) -36.6385 estimate D2E/DX2 ! ! D110 D(32,34,38,1) -166.1186 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -52.0163 estimate D2E/DX2 ! ! D112 D(39,34,38,1) 41.7075 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 155.8097 estimate D2E/DX2 ! ! D114 D(33,36,38,1) 156.0559 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 57.8561 estimate D2E/DX2 ! ! D116 D(40,36,38,1) -26.9631 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -125.163 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 Thu Nov 12 13:03:09 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 0.911116 2.913126 3.371627 37 1 0 2.218098 4.061616 4.620087 38 6 0 0.987425 2.163622 2.188032 39 1 0 1.442518 -0.311313 2.446944 40 1 0 -0.016779 3.383021 3.647055 --------------------------------------------------------------------- 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 2.496210 3.423400 2.774980 3.113009 2.895759 37 H 4.631043 5.517400 4.857364 5.051750 4.608186 38 C 1.584730 2.372566 2.389913 2.085177 2.321280 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.669703 3.693805 2.503073 3.279092 2.844494 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 4.135897 3.654635 3.820521 4.733486 3.427040 37 H 6.116762 5.296770 5.484489 6.339862 4.514318 38 C 3.146694 2.401849 2.435764 3.508677 2.545053 39 H 4.426254 3.684526 2.859914 4.596782 4.272340 40 H 4.145718 4.178173 4.502025 5.170983 4.072152 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 2.453738 3.881720 4.559641 5.493191 4.869931 37 H 3.406381 4.806817 5.285416 6.205614 5.781031 38 C 1.860017 3.249314 3.677171 4.605388 3.798751 39 H 3.846069 5.275957 4.782759 5.775157 4.274401 40 H 3.211994 4.303608 5.363750 6.199975 5.749266 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 4.693238 5.811183 4.468459 4.336281 3.495313 37 H 4.778275 5.770217 4.269426 4.268024 3.841005 38 C 4.184668 5.282831 4.237008 3.939242 2.970324 39 H 5.288486 6.208848 5.783584 4.515980 3.408382 40 H 5.573738 6.688736 5.224689 5.351098 4.549813 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 5.273589 4.490503 5.556578 3.941925 4.651340 37 H 5.271785 3.681898 4.594742 2.857505 3.741911 38 C 4.743427 4.562392 5.617904 4.261608 4.863437 39 H 4.806763 5.298542 6.341342 5.487408 5.052375 40 H 6.320155 5.436927 6.468118 4.766034 5.607394 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 4.995167 5.630374 3.773821 4.474272 3.975336 37 H 4.505191 4.425411 2.708703 3.536488 2.324020 38 C 4.949953 5.950255 4.325739 5.021867 4.793844 39 H 4.608461 6.117127 4.631050 4.856795 5.517404 40 H 6.016875 6.528134 4.610042 5.250923 4.641290 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 2.426732 2.791471 1.394368 2.418907 3.867380 37 H 2.152209 3.396238 1.076005 3.868463 4.287732 38 C 2.918180 2.682886 2.427372 1.804401 3.654395 39 H 3.398498 2.141466 3.868465 1.076005 2.461069 40 H 3.340887 3.753443 2.143090 3.266770 4.821078 36 37 38 39 40 36 C 0.000000 37 H 2.141468 0.000000 38 C 1.403024 3.321420 0.000000 39 H 3.396238 4.944349 2.529713 0.000000 40 H 1.075942 2.530209 2.150373 4.149447 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): 0.7255507 0.4774870 0.3345612 Leave Link 202 at Thu Nov 12 13:03:09 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 Thu Nov 12 13:03:09 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= 558.082442829 ECS= 6.413937787 EG= 0.722118545 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.218499160 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 652.6583506689 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 Thu Nov 12 13:03:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 13:03:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:03:11 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_dir.chk B after Tr= -0.018572 0.090746 -0.023329 Rot= 0.999991 -0.000994 -0.000605 0.004114 Ang= 0.49 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 13:03:12 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= 0.528715715899125 DIIS: error= 2.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.528715715899125 IErMin= 1 ErrMin= 2.60D-02 ErrMax= 2.60D-02 EMaxC= 1.00D-01 BMatC= 7.00D-02 BMatP= 7.00D-02 IDIUse=3 WtCom= 7.40D-01 WtEn= 2.60D-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=6.19D-03 MaxDP=9.99D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.256700471020622 Delta-E= -0.272015244879 Rises=F Damp=F DIIS: error= 1.27D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.256700471020622 IErMin= 2 ErrMin= 1.27D-02 ErrMax= 1.27D-02 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 7.00D-02 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 Coeff-Com: -0.507D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.443D+00 0.144D+01 RMSDP=4.03D-03 MaxDP=6.00D-02 DE=-2.72D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.192622364746853 Delta-E= -0.064078106274 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.192622364746853 IErMin= 3 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 7.89D-04 BMatP= 1.12D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.111D+00-0.525D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D+00-0.505D+00 0.140D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=1.87D-02 DE=-6.41D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.186167099610202 Delta-E= -0.006455265137 Rises=F Damp=F DIIS: error= 9.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.186167099610202 IErMin= 4 ErrMin= 9.69D-04 ErrMax= 9.69D-04 EMaxC= 1.00D-01 BMatC= 8.82D-05 BMatP= 7.89D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03 Coeff-Com: 0.392D-01-0.110D+00-0.991D-01 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.388D-01-0.109D+00-0.981D-01 0.117D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.77D-04 MaxDP=8.18D-03 DE=-6.46D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.185240729873385 Delta-E= -0.000926369737 Rises=F Damp=F DIIS: error= 5.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.185240729873385 IErMin= 5 ErrMin= 5.18D-04 ErrMax= 5.18D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 8.82D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 Coeff-Com: -0.325D-01 0.119D+00-0.106D+00-0.748D+00 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.323D-01 0.118D+00-0.105D+00-0.744D+00 0.176D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=6.64D-03 DE=-9.26D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.184895002461303 Delta-E= -0.000345727412 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.184895002461303 IErMin= 6 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 5.44D-06 BMatP= 2.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.463D-02-0.185D-01 0.323D-01 0.895D-01-0.566D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.462D-02-0.184D-01 0.322D-01 0.893D-01-0.565D+00 0.146D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.10D-03 DE=-3.46D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.184820706038749 Delta-E= -0.000074296423 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.184820706038749 IErMin= 7 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 5.44D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.265D-02-0.101D-01 0.120D-01 0.551D-01-0.114D+00-0.435D+00 Coeff-Com: 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.265D-02-0.101D-01 0.120D-01 0.550D-01-0.114D+00-0.435D+00 Coeff: 0.149D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.82D-03 DE=-7.43D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.184798934623586 Delta-E= -0.000021771415 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.184798934623586 IErMin= 8 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.127D-02-0.212D-03 0.754D-02 0.292D-01-0.101D+00 Coeff-Com: -0.373D+00 0.144D+01 Coeff: 0.397D-03-0.127D-02-0.212D-03 0.754D-02 0.292D-01-0.101D+00 Coeff: -0.373D+00 0.144D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=8.55D-04 DE=-2.18D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.184794010727046 Delta-E= -0.000004923897 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.184794010727046 IErMin= 9 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.948D-03-0.129D-02-0.473D-02 0.147D-01 0.130D-01 Coeff-Com: -0.494D-01-0.346D+00 0.137D+01 Coeff: -0.243D-03 0.948D-03-0.129D-02-0.473D-02 0.147D-01 0.130D-01 Coeff: -0.494D-01-0.346D+00 0.137D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=3.41D-04 DE=-4.92D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.184793199643536 Delta-E= -0.000000811084 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.184793199643536 IErMin=10 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 6.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-04 0.339D-03-0.105D-02 0.151D-02-0.100D-02 0.255D-02 Coeff-Com: 0.170D-01-0.285D-02-0.439D+00 0.142D+01 Coeff: -0.707D-04 0.339D-03-0.105D-02 0.151D-02-0.100D-02 0.255D-02 Coeff: 0.170D-01-0.285D-02-0.439D+00 0.142D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=1.56D-04 DE=-8.11D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.184793076850951 Delta-E= -0.000000122793 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.184793076850951 IErMin=11 ErrMin= 5.55D-06 ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-04 0.147D-03-0.311D-03 0.425D-03-0.373D-03 0.343D-03 Coeff-Com: -0.490D-02 0.457D-02 0.916D-01-0.615D+00 0.152D+01 Coeff: -0.392D-04 0.147D-03-0.311D-03 0.425D-03-0.373D-03 0.343D-03 Coeff: -0.490D-02 0.457D-02 0.916D-01-0.615D+00 0.152D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=6.56D-05 DE=-1.23D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.184793057526804 Delta-E= -0.000000019324 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.184793057526804 IErMin=12 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-05 0.356D-04-0.143D-03 0.410D-03-0.448D-03-0.535D-03 Coeff-Com: 0.265D-02-0.218D-02-0.207D-01 0.166D+00-0.707D+00 0.156D+01 Coeff: -0.731D-05 0.356D-04-0.143D-03 0.410D-03-0.448D-03-0.535D-03 Coeff: 0.265D-02-0.218D-02-0.207D-01 0.166D+00-0.707D+00 0.156D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.16D-05 DE=-1.93D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.184793054465786 Delta-E= -0.000000003061 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.184793054465786 IErMin=13 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-05 0.188D-04-0.437D-04 0.790D-04-0.466D-04-0.726D-04 Coeff-Com: -0.459D-03 0.137D-02 0.249D-02-0.171D-01 0.105D+00-0.580D+00 Coeff-Com: 0.149D+01 Coeff: -0.534D-05 0.188D-04-0.437D-04 0.790D-04-0.466D-04-0.726D-04 Coeff: -0.459D-03 0.137D-02 0.249D-02-0.171D-01 0.105D+00-0.580D+00 Coeff: 0.149D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=8.68D-06 DE=-3.06D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.184793053969315 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.184793053969315 IErMin=14 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 4.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-06-0.358D-06-0.967D-05 0.494D-04-0.439D-04-0.987D-05 Coeff-Com: 0.118D-03-0.162D-03-0.925D-03 0.577D-02-0.137D-01 0.722D-01 Coeff-Com: -0.518D+00 0.145D+01 Coeff: 0.474D-06-0.358D-06-0.967D-05 0.494D-04-0.439D-04-0.987D-05 Coeff: 0.118D-03-0.162D-03-0.925D-03 0.577D-02-0.137D-01 0.722D-01 Coeff: -0.518D+00 0.145D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.41D-06 DE=-4.96D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.184793053900989 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.184793053900989 IErMin=15 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 6.80D-13 BMatP= 6.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-06 0.120D-05-0.291D-05 0.215D-05 0.754D-05-0.254D-04 Coeff-Com: -0.133D-04 0.593D-04 0.166D-03-0.169D-02 0.682D-02-0.160D-01 Coeff-Com: 0.757D-01-0.454D+00 0.139D+01 Coeff: -0.332D-06 0.120D-05-0.291D-05 0.215D-05 0.754D-05-0.254D-04 Coeff: -0.133D-04 0.593D-04 0.166D-03-0.169D-02 0.682D-02-0.160D-01 Coeff: 0.757D-01-0.454D+00 0.139D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=1.11D-06 DE=-6.83D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.184793053894055 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.184793053894055 IErMin=16 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 7.29D-14 BMatP= 6.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-07 0.165D-06-0.599D-06 0.937D-06-0.109D-05 0.648D-05 Coeff-Com: -0.815D-06-0.213D-04 0.457D-05 0.116D-03-0.108D-02 0.452D-02 Coeff-Com: -0.136D-01 0.754D-01-0.461D+00 0.140D+01 Coeff: -0.112D-07 0.165D-06-0.599D-06 0.937D-06-0.109D-05 0.648D-05 Coeff: -0.815D-06-0.213D-04 0.457D-05 0.116D-03-0.108D-02 0.452D-02 Coeff: -0.136D-01 0.754D-01-0.461D+00 0.140D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.23D-07 DE=-6.93D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.184793053893941 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.54D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.184793053893941 IErMin=17 ErrMin= 9.54D-09 ErrMax= 9.54D-09 EMaxC= 1.00D-01 BMatC= 9.52D-15 BMatP= 7.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.82D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.82D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.160D-06-0.120D-05 0.233D-05-0.447D-05 0.425D-05 0.181D-05 Coeff-Com: -0.816D-05-0.423D-04 0.212D-03-0.574D-03 0.352D-02-0.191D-01 Coeff-Com: 0.129D+00-0.656D+00 0.154D+01 Coeff: 0.160D-06-0.120D-05 0.233D-05-0.447D-05 0.425D-05 0.181D-05 Coeff: -0.816D-05-0.423D-04 0.212D-03-0.574D-03 0.352D-02-0.191D-01 Coeff: 0.129D+00-0.656D+00 0.154D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=9.78D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=7.16D-09 MaxDP=9.78D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.184793053894 A.U. after 18 cycles Convg = 0.7156D-08 -V/T = 1.0013 KE=-1.434869624925D+02 PE=-1.102654774093D+03 EE= 5.936681789704D+02 Leave Link 502 at Thu Nov 12 13:03:12 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 -- -1.46500 -1.38471 -1.35926 -1.24822 -1.19941 Alpha occ. eigenvalues -- -1.14679 -1.06047 -1.04233 -0.90368 -0.88396 Alpha occ. eigenvalues -- -0.83564 -0.79128 -0.77450 -0.76864 -0.74419 Alpha occ. eigenvalues -- -0.63657 -0.61638 -0.60542 -0.58356 -0.57394 Alpha occ. eigenvalues -- -0.54872 -0.54784 -0.54035 -0.52987 -0.51160 Alpha occ. eigenvalues -- -0.50931 -0.49377 -0.48115 -0.47638 -0.46762 Alpha occ. eigenvalues -- -0.46218 -0.44488 -0.43964 -0.43687 -0.42443 Alpha occ. eigenvalues -- -0.41881 -0.41592 -0.41430 -0.41058 -0.39885 Alpha occ. eigenvalues -- -0.39377 -0.36645 -0.32929 -0.31616 Alpha virt. eigenvalues -- -0.02361 0.00969 0.08041 0.10615 0.13191 Alpha virt. eigenvalues -- 0.13663 0.13909 0.14310 0.14477 0.14819 Alpha virt. eigenvalues -- 0.15011 0.15298 0.15591 0.15783 0.15823 Alpha virt. eigenvalues -- 0.16230 0.16462 0.16596 0.17031 0.17243 Alpha virt. eigenvalues -- 0.17274 0.17413 0.17481 0.17895 0.18093 Alpha virt. eigenvalues -- 0.18231 0.18319 0.18444 0.18717 0.18807 Alpha virt. eigenvalues -- 0.19005 0.19261 0.19459 0.19575 0.19629 Alpha virt. eigenvalues -- 0.19877 0.20105 0.20240 0.20353 0.20448 Alpha virt. eigenvalues -- 0.20763 0.20829 0.21146 0.21836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46500 -1.38471 -1.35926 -1.24822 -1.19941 1 1 C 1S 0.18676 0.27562 -0.13013 0.24845 -0.19297 2 1PX 0.04888 0.04591 -0.03006 0.00975 -0.03266 3 1PY 0.03748 0.05625 -0.02196 0.04186 -0.02701 4 1PZ -0.00936 -0.05566 -0.00834 -0.06946 -0.03572 5 2 H 1S 0.05793 0.08793 -0.03978 0.08436 -0.05654 6 3 H 1S 0.05644 0.08263 -0.04316 0.08030 -0.07269 7 4 C 1S 0.18418 0.35655 -0.06624 0.31170 0.01710 8 1PX 0.03706 0.06683 0.00703 0.01640 0.05549 9 1PY -0.01752 -0.03046 0.01554 -0.03863 0.02434 10 1PZ 0.02899 0.02632 -0.03555 0.03026 -0.08629 11 5 H 1S 0.06958 0.12700 -0.02400 0.10161 0.00338 12 6 H 1S 0.05206 0.10856 -0.01916 0.10691 0.00968 13 7 C 1S 0.17168 0.35217 0.04834 0.14286 0.27014 14 1PX -0.00420 -0.01564 0.04569 -0.09189 0.05564 15 1PY 0.01853 0.03863 0.02165 -0.01303 0.05295 16 1PZ 0.03768 0.05930 -0.01229 0.03817 -0.00762 17 8 H 1S 0.06663 0.12529 0.01457 0.04724 0.08499 18 9 H 1S 0.05063 0.11067 0.02160 0.04236 0.10374 19 10 C 1S 0.16742 0.29868 0.18022 -0.12162 0.31742 20 1PX -0.00459 -0.02720 0.06591 -0.10695 -0.01041 21 1PY -0.02660 -0.05114 -0.01067 -0.01383 -0.04237 22 1PZ 0.00458 -0.01533 -0.02293 0.01473 -0.05298 23 11 H 1S 0.09194 0.11291 0.05073 -0.04938 0.06930 24 12 H 1S 0.05393 0.10005 0.05878 -0.03869 0.11204 25 13 C 1S 0.13107 0.19429 0.30077 -0.30768 0.17861 26 1PX -0.01219 -0.04638 0.02376 -0.02722 -0.09998 27 1PY 0.00592 0.00795 0.02204 -0.02758 0.00427 28 1PZ 0.02868 0.02565 0.06189 -0.04732 -0.00858 29 14 H 1S 0.03970 0.06391 0.09488 -0.10356 0.06875 30 15 H 1S 0.04822 0.06944 0.10503 -0.10210 0.06132 31 16 C 1S 0.12935 0.08524 0.37244 -0.28402 -0.12677 32 1PX -0.01648 -0.03797 -0.02775 0.05260 -0.06286 33 1PY -0.02190 -0.00900 -0.05711 0.03217 0.02655 34 1PZ 0.01390 -0.02744 0.03115 0.03595 -0.08447 35 17 H 1S 0.03917 0.02442 0.12111 -0.09448 -0.05007 36 18 H 1S 0.04794 0.02955 0.13058 -0.09402 -0.04385 37 19 C 1S 0.15844 -0.03340 0.38513 -0.06425 -0.30733 38 1PX -0.00758 -0.01809 0.00169 0.04195 -0.03283 39 1PY 0.01918 0.00271 0.06522 -0.02168 -0.04769 40 1PZ 0.01513 -0.05183 -0.00385 0.10776 -0.03031 41 20 H 1S 0.08183 -0.01490 0.12665 -0.03229 -0.08288 42 21 H 1S 0.05123 -0.01283 0.12896 -0.01809 -0.10811 43 22 C 1S 0.16829 -0.14460 0.33206 0.21153 -0.26908 44 1PX -0.02075 0.00893 -0.02245 0.01014 0.00668 45 1PY -0.03219 0.03197 -0.05015 -0.04674 0.02448 46 1PZ 0.00773 -0.03844 -0.03573 0.08869 0.07471 47 23 H 1S 0.05035 -0.04269 0.11214 0.06789 -0.10159 48 24 H 1S 0.06717 -0.05416 0.11265 0.06781 -0.08425 49 25 C 1S 0.19006 -0.22441 0.22937 0.35979 -0.00021 50 1PX -0.04874 0.05160 -0.01403 -0.03828 -0.05493 51 1PY 0.01342 -0.01390 0.03471 0.03031 -0.03678 52 1PZ -0.00522 -0.00666 -0.04882 0.00476 0.09674 53 26 H 1S 0.06925 -0.07782 0.08130 0.11843 -0.00313 54 27 H 1S 0.05572 -0.06994 0.07397 0.12660 -0.00055 55 28 C 1S 0.24371 -0.27510 0.08508 0.26011 0.26603 56 1PX -0.03563 0.01861 0.05697 0.07810 -0.05580 57 1PY -0.00919 0.00934 0.00732 0.00302 -0.02588 58 1PZ -0.05823 0.05603 -0.02698 -0.04301 -0.01577 59 29 H 1S 0.07595 -0.08831 0.02397 0.08695 0.10016 60 30 H 1S 0.08062 -0.09083 0.02841 0.08845 0.08576 61 31 C 1S 0.37663 -0.29141 -0.11551 -0.06157 0.25385 62 1PX -0.02257 -0.03234 0.08296 0.12857 0.07157 63 1PY 0.00207 -0.00054 0.00487 0.00940 -0.03363 64 1PZ -0.03127 -0.00548 0.02804 0.05531 0.03955 65 32 C 1S 0.28754 -0.17283 -0.14116 -0.14641 0.15327 66 1PX -0.02362 -0.01902 0.04582 0.05253 0.04261 67 1PY 0.08256 -0.05578 -0.02932 -0.02116 0.03973 68 1PZ 0.00163 -0.02873 0.01021 0.02113 0.04755 69 33 C 1S 0.31307 -0.14501 -0.19330 -0.20129 -0.04366 70 1PX 0.01008 -0.05497 0.03507 0.04199 0.11450 71 1PY -0.07936 0.04470 0.04270 0.03610 -0.03079 72 1PZ -0.03825 -0.01721 0.03487 0.03726 0.06618 73 34 C 1S 0.21720 -0.01953 -0.15432 -0.11985 -0.04293 74 1PX 0.03644 -0.04994 -0.01346 -0.04712 0.05569 75 1PY 0.05994 0.00617 -0.03959 -0.01949 -0.03602 76 1PZ 0.02513 -0.04433 -0.01667 -0.03952 0.03521 77 35 H 1S 0.08446 -0.05971 -0.03079 -0.03069 0.06285 78 36 C 1S 0.29409 0.03377 -0.23954 -0.17222 -0.30087 79 1PX 0.06359 -0.04447 -0.03746 -0.06856 0.00793 80 1PY -0.04368 -0.01489 0.03356 0.00221 0.03265 81 1PZ -0.01709 -0.06436 0.00996 -0.04085 0.04989 82 37 H 1S 0.09008 -0.04876 -0.04994 -0.05277 -0.00775 83 38 C 1S 0.28343 0.20099 -0.19482 0.01985 -0.25534 84 1PX -0.01218 -0.06838 0.02249 -0.08467 0.06078 85 1PY 0.00722 0.00138 -0.00109 -0.02576 -0.01713 86 1PZ 0.04826 -0.06318 -0.06500 -0.09626 -0.09418 87 39 H 1S 0.06070 0.00429 -0.04414 -0.02721 -0.01541 88 40 H 1S 0.08486 0.02186 -0.07386 -0.04336 -0.11071 6 7 8 9 10 O O O O O Eigenvalues -- -1.14679 -1.06047 -1.04233 -0.90368 -0.88396 1 1 C 1S 0.10872 0.30729 0.15357 -0.25980 0.21558 2 1PX 0.01023 -0.03767 0.04707 0.09686 0.03256 3 1PY -0.01447 0.02889 -0.00210 0.02260 -0.01690 4 1PZ -0.01848 -0.06363 0.09135 0.05883 0.09219 5 2 H 1S 0.05469 0.11215 0.04851 -0.12567 0.07782 6 3 H 1S 0.03092 0.12313 0.06113 -0.13024 0.09166 7 4 C 1S 0.06095 0.20028 -0.21882 -0.07468 -0.26287 8 1PX -0.01476 -0.08686 -0.04942 0.12077 -0.00222 9 1PY -0.02607 -0.05603 -0.01334 0.05167 -0.02363 10 1PZ 0.01948 0.09120 0.10899 -0.09018 0.14086 11 5 H 1S 0.00911 0.06016 -0.06991 -0.01672 -0.09081 12 6 H 1S 0.02492 0.08589 -0.09774 -0.05278 -0.14889 13 7 C 1S -0.03514 -0.20881 -0.27987 0.21961 -0.14392 14 1PX -0.03505 -0.10314 0.08251 -0.00664 0.16830 15 1PY -0.02558 -0.05688 -0.00366 0.00174 0.05984 16 1PZ 0.00823 0.01835 0.00107 -0.00056 0.03301 17 8 H 1S -0.00084 -0.06918 -0.08349 0.08195 -0.04818 18 9 H 1S -0.01547 -0.08230 -0.11342 0.08635 -0.08842 19 10 C 1S -0.11143 -0.27391 0.06093 -0.03914 0.29493 20 1PX -0.00443 0.06798 0.13384 -0.14249 0.01680 21 1PY 0.00426 0.03840 0.03657 -0.04271 0.02548 22 1PZ 0.00795 0.01826 -0.00350 0.05250 0.02837 23 11 H 1S -0.04624 -0.09851 0.03480 0.03172 0.13960 24 12 H 1S -0.04116 -0.09976 0.01981 -0.02264 0.11986 25 13 C 1S -0.05793 0.08160 0.28216 -0.28934 -0.06163 26 1PX 0.03819 0.15291 0.00280 0.04426 -0.17672 27 1PY -0.00424 0.02166 0.02851 -0.01681 -0.01446 28 1PZ 0.00392 0.02788 0.00110 0.05453 0.01277 29 14 H 1S -0.02314 0.02969 0.11385 -0.14269 -0.04277 30 15 H 1S -0.01676 0.02556 0.08935 -0.10008 -0.02869 31 16 C 1S 0.05512 0.31919 0.04301 0.13754 -0.25692 32 1PX 0.02251 0.00259 -0.08517 0.09616 -0.00803 33 1PY -0.01356 -0.02410 0.01935 -0.03476 -0.02910 34 1PZ 0.02829 -0.02261 -0.12030 0.12043 0.09866 35 17 H 1S 0.02186 0.12779 0.01460 0.05983 -0.13711 36 18 H 1S 0.01573 0.10206 0.01361 0.04319 -0.08966 37 19 C 1S 0.10962 0.06107 -0.26379 0.24051 0.16747 38 1PX 0.00021 -0.04004 -0.03186 -0.02478 0.01509 39 1PY 0.00691 0.02728 -0.02390 -0.00165 -0.02305 40 1PZ -0.00473 -0.14043 -0.04667 -0.10778 0.11075 41 20 H 1S 0.05130 0.01005 -0.08249 0.09053 0.08407 42 21 H 1S 0.04024 0.02054 -0.09600 0.10269 0.06041 43 22 C 1S 0.02311 -0.26500 -0.15320 -0.24184 0.13202 44 1PX -0.00437 -0.03139 0.02480 -0.05631 -0.04356 45 1PY -0.00412 0.03510 -0.00778 -0.01241 0.01685 46 1PZ -0.04721 -0.06377 0.12898 -0.11686 -0.11612 47 23 H 1S 0.01038 -0.10191 -0.06070 -0.11390 0.04435 48 24 H 1S -0.00246 -0.07905 -0.05665 -0.09530 0.05983 49 25 C 1S -0.07828 -0.20289 0.25537 -0.12083 -0.26830 50 1PX 0.01637 -0.06252 -0.02781 -0.09336 -0.05329 51 1PY -0.01140 -0.04730 -0.02243 -0.07394 0.02814 52 1PZ -0.03229 0.09108 0.10578 0.13221 -0.07214 53 26 H 1S -0.01165 -0.07450 0.08543 -0.03636 -0.10900 54 27 H 1S -0.03312 -0.08408 0.11295 -0.05960 -0.14847 55 28 C 1S -0.13007 0.21570 0.23069 0.30020 0.03344 56 1PX -0.00476 -0.11467 0.12677 -0.00166 -0.17353 57 1PY -0.03838 -0.01391 -0.01100 -0.03335 -0.00911 58 1PZ -0.00011 0.01907 0.00200 0.06345 0.00053 59 29 H 1S -0.03487 0.08542 0.10096 0.15446 0.00352 60 30 H 1S -0.06915 0.08125 0.07873 0.11240 0.00923 61 31 C 1S -0.00434 0.22982 -0.19515 -0.07060 0.21224 62 1PX 0.00757 0.06408 0.11751 0.15732 0.06359 63 1PY -0.20951 0.04488 -0.04596 -0.05179 -0.00681 64 1PZ -0.06839 0.07434 0.03717 0.07241 0.03550 65 32 C 1S 0.48910 -0.08001 -0.04994 -0.04947 -0.05688 66 1PX -0.08145 0.07973 -0.02684 0.02006 0.08170 67 1PY -0.04612 0.06339 -0.06553 -0.02637 0.10204 68 1PZ -0.07486 0.08310 -0.04498 -0.00917 0.07935 69 33 C 1S -0.36581 0.03739 -0.25809 -0.22921 -0.12884 70 1PX 0.06042 0.10607 -0.06253 -0.05626 0.13471 71 1PY -0.03061 -0.02449 0.03584 0.01615 -0.06704 72 1PZ 0.03061 0.06788 -0.03264 -0.04234 0.03963 73 34 C 1S 0.44257 -0.20197 0.15193 0.03127 -0.14093 74 1PX 0.12857 -0.04479 -0.04351 -0.02484 -0.07171 75 1PY -0.02988 -0.00530 0.01924 0.03208 0.06280 76 1PZ 0.06326 -0.01777 -0.03911 -0.03140 -0.04571 77 35 H 1S 0.18069 -0.02572 -0.00401 -0.00210 -0.03356 78 36 C 1S -0.32948 -0.16079 0.11650 0.15875 -0.12407 79 1PX -0.06728 -0.02253 -0.08799 -0.06877 -0.05591 80 1PY -0.05765 0.01088 -0.06818 -0.04662 -0.07726 81 1PZ -0.05331 0.01920 -0.12816 -0.13349 -0.12640 82 37 H 1S -0.14798 0.02752 -0.09836 -0.10081 -0.06495 83 38 C 1S -0.01250 -0.06910 0.27157 0.21220 0.19075 84 1PX -0.00046 -0.10171 -0.05156 0.04302 -0.06362 85 1PY -0.12381 -0.03332 -0.01742 0.06660 -0.01928 86 1PZ -0.05431 -0.07510 0.07810 0.07546 -0.02579 87 39 H 1S 0.17004 -0.07098 0.06784 0.00594 -0.07029 88 40 H 1S -0.12131 -0.04737 0.05393 0.06583 -0.06063 11 12 13 14 15 O O O O O Eigenvalues -- -0.83564 -0.79128 -0.77450 -0.76864 -0.74419 1 1 C 1S 0.10193 0.11886 0.13247 -0.09521 0.27359 2 1PX 0.03022 -0.12401 0.04751 -0.02566 -0.15205 3 1PY -0.11379 -0.01744 -0.09620 0.02921 -0.13023 4 1PZ 0.02513 -0.04737 0.07334 -0.03302 0.05119 5 2 H 1S 0.10904 0.07010 0.09848 -0.04729 0.19078 6 3 H 1S 0.01847 0.09704 0.03831 -0.03010 0.19486 7 4 C 1S -0.14540 0.04945 -0.24990 0.12816 -0.24038 8 1PX 0.04111 -0.10260 0.11251 -0.05708 0.01565 9 1PY -0.06721 0.00045 -0.13699 0.01151 -0.12358 10 1PZ -0.00376 0.05507 -0.02002 -0.06503 0.02837 11 5 H 1S -0.10464 0.03728 -0.20089 0.04863 -0.16813 12 6 H 1S -0.06752 0.04418 -0.12953 0.10187 -0.10516 13 7 C 1S 0.08999 -0.15118 0.28938 0.00499 0.17583 14 1PX 0.05539 0.04248 0.06322 -0.06913 0.11797 15 1PY -0.03950 0.06697 -0.17136 -0.06509 -0.04133 16 1PZ -0.01609 0.02131 -0.09954 -0.06370 -0.09421 17 8 H 1S 0.07835 -0.08712 0.22232 0.01901 0.10625 18 9 H 1S 0.03895 -0.07750 0.16871 0.04691 0.11633 19 10 C 1S 0.00877 0.17741 -0.25277 -0.19499 0.04824 20 1PX -0.02308 0.03226 0.00061 0.11809 -0.06179 21 1PY -0.03676 0.04790 -0.18407 -0.06727 -0.03822 22 1PZ -0.01378 0.01346 -0.10161 -0.11837 -0.06277 23 11 H 1S -0.01462 0.06958 -0.16782 -0.15198 -0.04852 24 12 H 1S -0.01076 0.09001 -0.18960 -0.11618 0.02032 25 13 C 1S -0.05243 -0.02986 0.13994 0.32529 -0.12007 26 1PX -0.01408 -0.11664 0.06372 -0.01600 -0.02317 27 1PY -0.01395 -0.04117 -0.12958 -0.11359 0.03452 28 1PZ 0.00753 0.03279 -0.08707 -0.15176 0.01893 29 14 H 1S -0.02914 -0.04570 0.07552 0.18780 -0.05309 30 15 H 1S -0.01125 0.00500 0.15753 0.21539 -0.07272 31 16 C 1S 0.00864 -0.18982 -0.08044 -0.29053 0.12124 32 1PX 0.02304 -0.01289 0.00413 -0.07553 0.06103 33 1PY -0.00538 -0.14287 -0.11660 -0.12003 0.09579 34 1PZ 0.03439 0.09931 -0.04954 -0.05446 0.03239 35 17 H 1S 0.00337 -0.12710 -0.02472 -0.15054 0.07941 36 18 H 1S 0.00475 -0.13593 -0.11866 -0.18606 0.10388 37 19 C 1S 0.04139 0.33051 0.10711 0.10044 -0.09693 38 1PX 0.00190 -0.04044 -0.00430 0.02634 0.03094 39 1PY 0.01735 -0.18277 -0.12492 -0.06672 0.12278 40 1PZ -0.01562 -0.03533 -0.02802 0.12660 -0.00889 41 20 H 1S 0.00108 0.20540 0.08151 0.05931 -0.10095 42 21 H 1S 0.01217 0.20084 0.10121 0.05578 -0.07841 43 22 C 1S -0.00436 -0.29828 -0.13637 0.16315 0.09765 44 1PX -0.02033 -0.04525 0.01367 -0.03861 0.01127 45 1PY 0.03126 -0.18000 -0.12804 0.04443 0.10816 46 1PZ -0.02503 -0.07073 0.02162 -0.09096 -0.02394 47 23 H 1S -0.00257 -0.18346 -0.08249 0.06498 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0.000000 0.000000 0.000000 0.916859 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 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 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 4.150056 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.917606 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.921125 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.135220 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.908425 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911780 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 3.991056 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.191491 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.183445 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.100529 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.871539 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085925 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 0.868345 0.000000 0.000000 0.000000 38 C 0.000000 4.044991 0.000000 0.000000 39 H 0.000000 0.000000 0.865968 0.000000 40 H 0.000000 0.000000 0.000000 0.877185 Mulliken atomic charges: 1 1 C -0.174381 2 H 0.101786 3 H 0.093280 4 C -0.163593 5 H 0.077869 6 H 0.053460 7 C -0.135661 8 H 0.080690 9 H 0.068039 10 C -0.169176 11 H 0.117408 12 H 0.070081 13 C -0.152155 14 H 0.071705 15 H 0.078459 16 C -0.152685 17 H 0.072005 18 H 0.078901 19 C -0.166162 20 H 0.097399 21 H 0.073273 22 C -0.154717 23 H 0.075720 24 H 0.083141 25 C -0.150056 26 H 0.082394 27 H 0.078875 28 C -0.135220 29 H 0.091575 30 H 0.088220 31 C 0.008944 32 C -0.191491 33 C -0.183445 34 C -0.100529 35 H 0.128461 36 C -0.085925 37 H 0.131655 38 C -0.044991 39 H 0.134032 40 H 0.122815 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020685 2 H 0.000000 3 H 0.000000 4 C -0.032264 5 H 0.000000 6 H 0.000000 7 C 0.013068 8 H 0.000000 9 H 0.000000 10 C 0.018312 11 H 0.000000 12 H 0.000000 13 C -0.001992 14 H 0.000000 15 H 0.000000 16 C -0.001779 17 H 0.000000 18 H 0.000000 19 C 0.004511 20 H 0.000000 21 H 0.000000 22 C 0.004144 23 H 0.000000 24 H 0.000000 25 C 0.011213 26 H 0.000000 27 H 0.000000 28 C 0.044575 29 H 0.000000 30 H 0.000000 31 C 0.008944 32 C -0.063029 33 C -0.051790 34 C 0.033503 35 H 0.000000 36 C 0.036891 37 H 0.000000 38 C -0.044991 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= 0.3646 Y= -0.2140 Z= 0.9182 Tot= 1.0109 N-N= 6.526583506689D+02 E-N=-1.102654774081D+03 KE=-1.434869624925D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.464996 -2.575325 2 O -1.384711 -2.458068 3 O -1.359264 -2.429995 4 O -1.248218 -2.312442 5 O -1.199413 -2.290134 6 O -1.146787 -2.236839 7 O -1.060465 -2.123917 8 O -1.042334 -2.119211 9 O -0.903682 -1.934876 10 O -0.883959 -1.918134 11 O -0.835642 -1.836213 12 O -0.791280 -1.725179 13 O -0.774498 -1.642130 14 O -0.768635 -1.676722 15 O -0.744194 -1.676091 16 O -0.636569 -1.540127 17 O -0.616380 -1.531468 18 O -0.605425 -1.480212 19 O -0.583558 -1.532764 20 O -0.573940 -1.444777 21 O -0.548720 -1.485131 22 O -0.547838 -1.487892 23 O -0.540348 -1.451120 24 O -0.529870 -1.484402 25 O -0.511599 -1.503770 26 O -0.509309 -1.387420 27 O -0.493774 -1.465687 28 O -0.481150 -1.392775 29 O -0.476377 -1.387984 30 O -0.467618 -1.352666 31 O -0.462184 -1.474327 32 O -0.444876 -1.328470 33 O -0.439642 -1.392493 34 O -0.436873 -1.353545 35 O -0.424433 -1.196025 36 O -0.418808 -1.238990 37 O -0.415918 -1.249990 38 O -0.414295 -1.423006 39 O -0.410579 -1.296556 40 O -0.398849 -1.173449 41 O -0.393771 -1.207698 42 O -0.366453 -1.445452 43 O -0.329289 -1.523576 44 O -0.316163 -1.556433 45 V -0.023609 -1.540458 46 V 0.009694 -1.499740 47 V 0.080405 -1.456062 48 V 0.106145 -1.391844 49 V 0.131908 -1.041826 50 V 0.136629 -1.350218 51 V 0.139086 -1.120518 52 V 0.143095 -1.084002 53 V 0.144768 -1.088215 54 V 0.148191 -1.079856 55 V 0.150114 -1.005530 56 V 0.152979 -1.102223 57 V 0.155915 -1.095458 58 V 0.157827 -1.010724 59 V 0.158229 -1.102985 60 V 0.162301 -1.034434 61 V 0.164621 -1.163421 62 V 0.165964 -1.072660 63 V 0.170314 -1.120832 64 V 0.172434 -1.078154 65 V 0.172742 -1.013246 66 V 0.174132 -0.991181 67 V 0.174806 -1.003232 68 V 0.178945 -1.069983 69 V 0.180925 -0.940734 70 V 0.182312 -1.032956 71 V 0.183189 -1.056330 72 V 0.184441 -1.012639 73 V 0.187173 -1.066803 74 V 0.188068 -1.010873 75 V 0.190052 -1.109195 76 V 0.192614 -1.169305 77 V 0.194593 -1.210048 78 V 0.195752 -1.110689 79 V 0.196290 -1.165898 80 V 0.198772 -1.169707 81 V 0.201051 -1.284063 82 V 0.202399 -1.067797 83 V 0.203528 -1.210895 84 V 0.204479 -1.239967 85 V 0.207628 -1.019758 86 V 0.208289 -1.295062 87 V 0.211456 -0.944291 88 V 0.218360 -1.281573 Total kinetic energy from orbitals=-1.434869624925D+02 Leave Link 601 at Thu Nov 12 13:03:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.43446053D-01-8.41907400D-02 3.61260375D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 13:03:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 13:03:15 2009, MaxMem= 104857600 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7283666099 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 Thu Nov 12 13:03:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.802D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:03:19 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:03:19 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_dir.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 13:03:20 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 Thu Nov 12 13:03:21 2009, MaxMem= 104857600 cpu: 1.5 (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 -0.036023 CU -0.053047 UV -0.039253 TOTAL -230.433281 ITN= 1 MaxIt= 64 E= -230.3049579764 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.3876610363 DE=-8.27D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.4355354872 DE=-4.79D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4680804545 DE=-3.25D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4832524092 DE=-1.52D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4877080452 DE=-4.46D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4905458353 DE=-2.84D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4919414656 DE=-1.40D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4924344929 DE=-4.93D-04 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4924781347 DE=-4.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4924426341 DE= 3.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4924074724 DE= 3.52D-05 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4923828564 DE= 2.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4923665606 DE= 1.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4923559914 DE= 1.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4923491561 DE= 6.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4923447529 DE= 4.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4923419066 DE= 2.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4923400638 DE= 1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4923388649 DE= 1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4923380816 DE= 7.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4923375668 DE= 5.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4923372263 DE= 3.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.4923369996 DE= 2.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.4923368475 DE= 1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.4923367445 DE= 1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.4923366743 DE= 7.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.4923366259 DE= 4.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.4923365922 DE= 3.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.4923365686 DE= 2.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -230.4923365518 DE= 1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -230.4923365398 DE= 1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -230.4923365311 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 -230.6137965229 ( 1) 0.8746446 ( 3)-0.2249761 ( 31)-0.1684643 ( 2)-0.1339741 ( 64) 0.1222236 ( 17)-0.1178027 ( 13) 0.1149415 ( 20) 0.1105676 ( 5) 0.0968645 ( 7)-0.0966676 ( 36)-0.0887848 ( 4) 0.0862315 ( 47)-0.0659733 ( 101)-0.0638760 ( 6)-0.0576075 ( 67) 0.0556616 ( 11)-0.0442233 ( 78)-0.0432452 ( 62)-0.0430710 ( 69)-0.0419878 ( 41) 0.0410497 ( 105)-0.0403295 ( 60)-0.0385937 ( 42) 0.0345420 ( 43) 0.0339985 ( 29)-0.0325023 ( 21) 0.0298111 ( 15) 0.0292084 ( 24)-0.0289381 ( 73)-0.0289153 ( 45) 0.0288098 ( 142) 0.0274365 ( 22) 0.0266696 ( 14)-0.0252774 ( 58) 0.0252047 ( 57)-0.0240963 ( 171) 0.0225662 ( 19)-0.0218442 ( 135) 0.0216988 ( 88)-0.0202168 ( 84) 0.0198295 ( 48) 0.0194803 ( 10) 0.0193882 ( 26)-0.0183855 ( 49)-0.0183854 ( 18) 0.0183626 ( 40)-0.0170021 ( 25) 0.0163261 ( 23) 0.0159991 ( 166)-0.0159487 ( ( 2) EIGENVALUE -230.4923365248 ( 4) 0.7179388 ( 5) 0.3358346 ( 6) 0.2692535 ( 7)-0.1554296 ( 9) 0.1531669 ( 2)-0.1466063 ( 13)-0.1428443 ( 24)-0.1328229 ( 21) 0.1289295 ( 22)-0.1193233 ( 1)-0.1110654 ( 19)-0.0997451 ( 47)-0.0948565 ( 45) 0.0887745 ( 49)-0.0852448 ( 16) 0.0820568 ( 20) 0.0800728 ( 37) 0.0694364 ( 11) 0.0676339 ( 52) 0.0665629 ( 36) 0.0654443 ( 70) 0.0642984 ( 71) 0.0639514 ( 17) 0.0638880 ( 99)-0.0599459 ( 38) 0.0596757 ( 76) 0.0586947 ( 44) 0.0585910 ( 106) 0.0539836 ( 25) 0.0522709 ( 113)-0.0505125 ( 61) 0.0503979 ( 15) 0.0492337 ( 33)-0.0444482 ( 137)-0.0442052 ( 3) 0.0432404 ( 26)-0.0430114 ( 18) 0.0428100 ( 30) 0.0419231 ( 112)-0.0389318 ( 56)-0.0383068 ( 42)-0.0368470 ( 39)-0.0356273 ( 72)-0.0341872 ( 103)-0.0339352 ( 35)-0.0328921 ( 92)-0.0303373 ( 108) 0.0303283 ( 10)-0.0299326 ( 123) 0.0276449 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187355D+01 2 -0.513101D-02 0.119192D+01 3 0.226954D-01 -0.155738D-01 0.157857D+01 4 -0.435596D-01 0.265337D+00 0.288754D+00 0.895345D+00 5 -0.499176D-01 0.680040D-02 -0.306481D+00 0.533568D-01 0.346959D+00 6 -0.137995D-01 0.674536D-01 -0.408035D-01 -0.121208D-01 -0.599610D-02 6 6 0.113660D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193402D+01 2 0.512928D-02 0.182527D+01 3 -0.226959D-01 0.155753D-01 0.178387D+01 4 0.435598D-01 -0.265339D+00 -0.288756D+00 0.229942D+00 5 0.499181D-01 -0.679924D-02 0.306479D+00 -0.533560D-01 0.163780D+00 6 0.137996D-01 -0.674531D-01 0.408030D-01 0.121212D-01 0.599746D-02 6 6 0.631143D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190378D+01 2 -0.865662D-06 0.150860D+01 3 -0.248228D-06 0.734347D-06 0.168122D+01 4 0.947811D-07 -0.909290D-06 -0.140117D-05 0.562643D+00 5 0.249035D-06 0.577832D-06 -0.102877D-05 0.366086D-06 0.255369D+00 6 0.403548D-07 0.252931D-06 -0.269997D-06 0.219191D-06 0.681655D-06 6 6 0.883871D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:10:24 2009, MaxMem= 104857600 cpu: 420.5 (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 Thu Nov 12 13:10:24 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 Thu Nov 12 13:10:25 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= -0.1214600 Derivative Coupling 0.0016636888 -0.0040431846 -0.0020717440 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007129333 -0.0014604604 -0.0002852760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0213329233 -0.0658739634 -0.0220669491 0.0394416153 0.0393979450 0.0427181166 -0.0674177205 0.0237202541 -0.0317870373 -0.0466195564 0.0148501452 -0.0330742612 0.0017409813 0.0011815238 -0.0013846062 0.0440228584 0.0402950266 0.0537506706 -0.0059721103 -0.0034167149 0.0098293397 0.0060749962 -0.0481662035 -0.0118367164 0.0032076985 -0.0021742935 0.0008354656 0.0018116918 0.0056899256 -0.0046270024 Unscaled Gradient Difference -0.0014514601 0.0058956806 -0.0000230845 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008621187 0.0005203950 0.0025834352 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0338225409 0.0651881424 -0.0025883930 -0.0563238469 -0.0422775971 -0.0543972730 0.0442621508 -0.0306985456 0.0165196995 0.0716406029 -0.0051426771 0.0319032521 -0.0051318205 -0.0037542344 0.0088925388 -0.0051364618 -0.0331268229 -0.0709868867 0.0004305236 0.0003248585 -0.0017504029 -0.0237534819 0.0290276920 0.0843674402 0.0085265669 0.0028164925 -0.0092652269 0.0016218867 0.0112266162 -0.0052550988 Gradient of iOther State -0.0296517109 -0.0391981865 0.0104279868 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0035859297 -0.0004072186 -0.0066110667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0128083082 -0.0374425871 0.0113130253 0.0173458729 0.0247776240 0.0179920552 -0.0449307424 0.0106779176 -0.0273596667 -0.0345589361 -0.0767503819 0.0519957067 0.0051434586 0.0044487108 -0.0111008265 0.0241244042 -0.0182888251 0.0394766407 0.0040243915 0.0028776379 -0.0078438375 0.0509714548 0.1538935886 -0.0936114673 0.0018523845 -0.0044828926 0.0068714845 -0.0035429555 -0.0201053872 0.0084499656 Gradient of iVec State. -0.0311031710 -0.0333025059 0.0104049023 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0044480484 0.0001131763 -0.0040276316 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0210142327 0.0277455553 0.0087246324 -0.0389779739 -0.0174999730 -0.0364052178 -0.0006685917 -0.0200206280 -0.0108399672 0.0370816667 -0.0818930589 0.0838989588 0.0000116381 0.0006944764 -0.0022082877 0.0189879424 -0.0514156479 -0.0315102460 0.0044549150 0.0032024964 -0.0095942404 0.0272179729 0.1829212805 -0.0092440271 0.0103789514 -0.0016664002 -0.0023937424 -0.0019210688 -0.0088787710 0.0031948668 The angle between DerCp and UGrDif has cos=-0.838 and it is: 2.564 rad or :146.91 degrees. The length**2 of DerCp is:0.0290 and GrDif is:0.0378 But the length of DerCp is:0.1703 and GrDif is:0.1945 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1703) and UGrDif(L=0.1945) is 146.91 degs Angle of Force (L=0.2468) and UGrDif(L=0.1945) is 63.90 degs Angle of Force (L=0.2468) and DerCp (L=0.1703) is 124.19 degs Projected Gradient of iVec State. -0.0297302752 -0.0363280934 0.0084549675 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0038912508 -0.0011909639 -0.0039565741 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0054068847 -0.0256013148 -0.0123523955 -0.0093070152 0.0139738837 -0.0034022809 -0.0582132772 -0.0017596996 -0.0385429322 0.0026760209 -0.0686128678 0.0570058284 0.0009740256 0.0013119624 -0.0023420822 0.0596837665 -0.0178974883 0.0096826230 -0.0011008090 0.0000343128 -0.0005869854 0.0298086363 0.1414681294 -0.0092920559 0.0145126941 -0.0033399365 -0.0028249233 -0.0000056314 -0.0020579239 -0.0018431895 Projected Ivec Gradient: RMS= 0.01859 MAX= 0.14147 Leave Link 1003 at Thu Nov 12 13:12:01 2009, MaxMem= 104857600 cpu: 95.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00004 0.00040 -0.00004 -0.00002 -0.00004 2 2S 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0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00018 -0.00026 -0.00016 83 2S -0.00009 0.00016 -0.00237 -0.00294 -0.00226 84 10 C 1S 0.00000 0.00000 -0.00045 -0.00001 -0.00074 85 2S 0.00001 -0.00046 0.01048 0.00011 0.01200 86 2PX 0.00005 0.00000 0.00014 0.00173 0.00006 87 2PY 0.00008 -0.00086 0.01289 0.00007 0.00152 88 2PZ 0.00003 -0.00175 0.02569 0.00010 0.02643 89 3S 0.00018 0.00013 -0.00029 -0.00008 0.00684 90 3PX 0.00059 -0.00002 0.00030 -0.00520 0.00020 91 3PY 0.00086 -0.00049 0.00642 -0.00003 -0.00483 92 3PZ 0.00032 -0.00174 0.01695 0.00000 0.00853 93 4XX 0.00000 0.00000 -0.00054 0.00000 -0.00051 94 4YY 0.00000 0.00000 -0.00020 0.00001 -0.00048 95 4ZZ 0.00000 -0.00016 0.00241 -0.00001 0.00435 96 4XY 0.00000 0.00000 0.00002 0.00048 0.00000 97 4XZ 0.00000 0.00000 0.00005 0.00136 0.00015 98 4YZ 0.00000 -0.00018 0.00202 0.00006 0.00006 99 11 H 1S -0.00052 0.00000 0.00000 0.00000 0.00000 100 2S -0.00170 0.00000 0.00007 0.00000 0.00018 101 12 H 1S 0.00000 -0.00203 0.03064 0.07008 0.02013 102 2S 0.00001 -0.00119 0.01281 0.03484 0.01219 71 72 73 74 75 71 2PZ 0.38165 72 3S 0.00000 0.23763 73 3PX 0.00000 0.00000 0.10003 74 3PY 0.00000 0.00000 0.00000 0.22979 75 3PZ 0.11008 0.00000 0.00000 0.00000 0.12383 76 4XX 0.00000 0.00474 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00269 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00173 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 -0.00025 -0.00156 -0.00113 -0.00370 -0.00132 83 2S -0.00242 -0.00382 -0.00442 -0.00910 -0.00219 84 10 C 1S -0.00174 0.00016 -0.00007 -0.00042 -0.00055 85 2S 0.02605 0.00486 0.00030 0.00886 0.00940 86 2PX 0.00019 -0.00065 0.00188 -0.00010 0.00010 87 2PY 0.03163 0.01515 -0.00005 -0.00740 0.01430 88 2PZ 0.03762 0.02249 0.00031 0.00898 0.00635 89 3S 0.01181 -0.02358 0.00013 0.00442 -0.00774 90 3PX 0.00033 -0.00089 -0.00725 -0.00001 0.00037 91 3PY 0.00890 0.01306 -0.00017 -0.01974 0.00413 92 3PZ 0.00607 0.01046 0.00032 -0.00063 -0.00394 93 4XX -0.00091 -0.00263 0.00000 -0.00116 -0.00133 94 4YY 0.00104 -0.00039 0.00007 -0.00199 0.00225 95 4ZZ 0.00077 0.00354 -0.00005 0.00403 -0.00056 96 4XY 0.00007 0.00002 0.00016 0.00001 0.00002 97 4XZ 0.00001 0.00005 0.00082 0.00006 -0.00001 98 4YZ 0.00374 0.00063 0.00002 0.00011 0.00032 99 11 H 1S 0.00000 0.00005 0.00000 0.00015 0.00003 100 2S 0.00004 0.00077 -0.00003 0.00220 0.00018 101 12 H 1S 0.00562 0.04124 0.04927 0.01713 0.00385 102 2S 0.00242 0.02402 0.03703 0.01799 0.00207 76 77 78 79 80 76 4XX 0.00217 77 4YY -0.00008 0.00059 78 4ZZ -0.00039 -0.00012 0.00139 79 4XY 0.00000 0.00000 0.00000 0.00139 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00003 0.00001 0.00002 0.00004 0.00000 83 2S -0.00048 0.00022 0.00024 0.00010 -0.00006 84 10 C 1S 0.00000 0.00000 -0.00018 0.00000 0.00000 85 2S -0.00068 -0.00009 0.00276 0.00000 0.00005 86 2PX 0.00000 -0.00001 0.00002 0.00067 0.00142 87 2PY -0.00046 -0.00028 0.00309 0.00000 0.00004 88 2PZ -0.00086 0.00099 0.00032 0.00002 0.00006 89 3S -0.00176 -0.00002 0.00327 0.00000 0.00003 90 3PX -0.00001 -0.00002 0.00002 0.00053 0.00106 91 3PY -0.00085 -0.00070 0.00212 0.00000 0.00000 92 3PZ -0.00094 0.00165 -0.00088 -0.00001 0.00000 93 4XX 0.00002 -0.00001 -0.00002 0.00000 0.00001 94 4YY 0.00002 0.00001 -0.00015 0.00000 0.00001 95 4ZZ -0.00006 0.00001 0.00011 0.00000 0.00000 96 4XY 0.00000 0.00000 -0.00001 -0.00003 -0.00012 97 4XZ 0.00000 0.00000 0.00001 -0.00007 -0.00008 98 4YZ -0.00002 -0.00003 0.00022 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 0.00001 0.00000 0.00000 101 12 H 1S 0.00571 0.00025 -0.00101 0.00322 0.00123 102 2S 0.00429 0.00080 -0.00240 0.00053 0.00026 81 82 83 84 85 81 4YZ 0.00073 82 9 H 1S 0.00003 0.20924 83 2S 0.00011 0.08836 0.09645 84 10 C 1S -0.00013 0.00000 0.00000 2.06304 85 2S 0.00137 0.00000 0.00010 -0.02172 0.30156 86 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00019 0.00000 0.00011 0.00000 0.00000 88 2PZ 0.00222 0.00000 0.00021 0.00000 0.00000 89 3S 0.00039 0.00004 0.00049 -0.03705 0.26949 90 3PX 0.00001 0.00001 0.00007 0.00000 0.00000 91 3PY 0.00001 0.00007 0.00065 0.00000 0.00000 92 3PZ 0.00016 0.00011 0.00100 0.00000 0.00000 93 4XX -0.00004 0.00000 -0.00001 -0.00036 0.00143 94 4YY 0.00001 0.00000 0.00000 -0.00026 -0.00078 95 4ZZ 0.00013 0.00000 0.00001 -0.00023 0.00098 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 4YZ 0.00007 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 0.00000 0.00000 0.00002 -0.00013 101 12 H 1S 0.00014 -0.00001 -0.00031 0.00000 -0.00019 102 2S 0.00000 -0.00038 -0.00141 0.00013 -0.00251 86 87 88 89 90 86 2PX 0.36015 87 2PY 0.00000 0.30982 88 2PZ 0.00000 0.00000 0.36541 89 3S 0.00000 0.00000 0.00000 0.41778 90 3PX 0.12565 0.00000 0.00000 0.00000 0.14221 91 3PY 0.00000 0.09083 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.11392 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00447 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00006 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00268 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 -0.00001 -0.00012 0.00000 -0.00075 -0.00013 100 2S -0.00008 -0.00316 0.00002 -0.00234 -0.00022 101 12 H 1S -0.00011 -0.00023 -0.00027 -0.00135 -0.00289 102 2S -0.00226 -0.00300 -0.00276 -0.00107 -0.00861 91 92 93 94 95 91 3PY 0.09577 92 3PZ 0.00000 0.13535 93 4XX 0.00000 0.00000 0.00226 94 4YY 0.00000 0.00000 -0.00018 0.00145 95 4ZZ 0.00000 0.00000 -0.00043 -0.00017 0.00157 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 -0.00279 -0.00004 0.00000 0.00000 0.00000 100 2S -0.00956 -0.00020 -0.00005 -0.00003 0.00004 101 12 H 1S -0.00187 -0.00163 0.00000 0.00002 -0.00001 102 2S -0.00611 -0.00452 -0.00004 0.00043 -0.00033 96 97 98 99 100 96 4XY 0.00116 97 4XZ 0.00000 0.00101 98 4YZ 0.00000 0.00000 0.00202 99 11 H 1S 0.00000 0.00000 0.00000 0.20858 100 2S 0.00000 0.00000 -0.00002 0.09050 0.10028 101 12 H 1S 0.00003 0.00003 -0.00001 0.00000 0.00000 102 2S 0.00013 0.00007 -0.00017 0.00000 -0.00011 101 102 101 12 H 1S 0.20925 102 2S 0.09085 0.10526 Gross orbital populations: 1 1 1 H 1S 0.50183 2 2S 0.34286 3 2 H 1S 0.53216 4 2S 0.27338 5 3 C 1S 1.99653 6 2S 0.66641 7 2PX 0.70030 8 2PY 0.71763 9 2PZ 0.61646 10 3S 0.49914 11 3PX 0.34385 12 3PY 0.20051 13 3PZ 0.42067 14 4XX 0.02103 15 4YY 0.01742 16 4ZZ -0.00656 17 4XY 0.01158 18 4XZ 0.00734 19 4YZ 0.00834 20 4 C 1S 1.99654 21 2S 0.66993 22 2PX 0.67409 23 2PY 0.71751 24 2PZ 0.60464 25 3S 0.48812 26 3PX 0.28992 27 3PY 0.28332 28 3PZ 0.34401 29 4XX 0.01381 30 4YY 0.02265 31 4ZZ -0.00466 32 4XY 0.01454 33 4XZ 0.00615 34 4YZ 0.00757 35 5 C 1S 1.99654 36 2S 0.66827 37 2PX 0.68984 38 2PY 0.70424 39 2PZ 0.60114 40 3S 0.49624 41 3PX 0.21550 42 3PY 0.32669 43 3PZ 0.37550 44 4XX 0.01163 45 4YY 0.02506 46 4ZZ -0.00466 47 4XY 0.01182 48 4XZ 0.00807 49 4YZ 0.00939 50 6 C 1S 1.99672 51 2S 0.65721 52 2PX 0.61949 53 2PY 0.64523 54 2PZ 0.58461 55 3S 0.64447 56 3PX 0.30373 57 3PY 0.37818 58 3PZ 0.35133 59 4XX 0.00360 60 4YY 0.02721 61 4ZZ 0.00032 62 4XY 0.00400 63 4XZ 0.00719 64 4YZ 0.01006 65 7 H 1S 0.52830 66 2S 0.27750 67 8 C 1S 1.99664 68 2S 0.67001 69 2PX 0.72150 70 2PY 0.61794 71 2PZ 0.68854 72 3S 0.51793 73 3PX 0.31797 74 3PY 0.36334 75 3PZ 0.27546 76 4XX 0.02607 77 4YY -0.00554 78 4ZZ 0.01201 79 4XY 0.00926 80 4XZ 0.01200 81 4YZ 0.00610 82 9 H 1S 0.52789 83 2S 0.27622 84 10 C 1S 1.99712 85 2S 0.65652 86 2PX 0.62019 87 2PY 0.55940 88 2PZ 0.62668 89 3S 0.72576 90 3PX 0.37293 91 3PY 0.26861 92 3PZ 0.29354 93 4XX 0.01225 94 4YY 0.00632 95 4ZZ 0.00835 96 4XY 0.00678 97 4XZ 0.00556 98 4YZ 0.01226 99 11 H 1S 0.52540 100 2S 0.28825 101 12 H 1S 0.52749 102 2S 0.27981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.573274 0.000001 -0.000417 0.004099 0.006523 -0.051552 2 H 0.000001 0.480816 0.388847 -0.034051 -0.032829 0.002881 3 C -0.000417 0.388847 5.036937 0.527786 0.454764 -0.057505 4 C 0.004099 -0.034051 0.527786 5.015894 -0.048768 0.382312 5 C 0.006523 -0.032829 0.454764 -0.048768 5.035933 -0.025288 6 C -0.051552 0.002881 -0.057505 0.382312 -0.025288 5.308556 7 H -0.000057 -0.001848 -0.034392 0.389144 0.003043 -0.036742 8 C -0.056772 0.003421 -0.062835 -0.021048 0.453419 -0.035068 9 H -0.000100 -0.001507 -0.033901 0.002784 0.391335 0.000166 10 C 0.377466 0.000010 -0.005436 -0.049033 -0.060975 0.357804 11 H -0.001714 -0.000094 0.003370 -0.040846 -0.000022 0.381791 12 H -0.006062 -0.000104 0.003440 -0.000147 -0.041861 0.006006 7 8 9 10 11 12 1 H -0.000057 -0.056772 -0.000100 0.377466 -0.001714 -0.006062 2 H -0.001848 0.003421 -0.001507 0.000010 -0.000094 -0.000104 3 C -0.034392 -0.062835 -0.033901 -0.005436 0.003370 0.003440 4 C 0.389144 -0.021048 0.002784 -0.049033 -0.040846 -0.000147 5 C 0.003043 0.453419 0.391335 -0.060975 -0.000022 -0.041861 6 C -0.036742 -0.035068 0.000166 0.357804 0.381791 0.006006 7 H 0.487272 -0.000158 -0.000092 0.002247 -0.002635 0.000014 8 C -0.000158 5.271704 -0.037715 0.319515 0.003627 0.391122 9 H -0.000092 -0.037715 0.482409 0.002833 0.000004 -0.002102 10 C 0.002247 0.319515 0.002833 5.286514 -0.019567 -0.039110 11 H -0.002635 0.003627 0.000004 -0.019567 0.489854 -0.000110 12 H 0.000014 0.391122 -0.002102 -0.039110 -0.000110 0.496216 Mulliken atomic charges: 1 1 H 0.155312 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 0.194457 29 H 0.000000 30 H 0.000000 31 C -0.220659 32 C -0.128125 33 C -0.135274 34 C -0.233359 35 H 0.194203 36 C -0.229214 37 H 0.195887 38 C -0.172269 39 H 0.186343 40 H 0.192698 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 -0.026201 32 C 0.066078 33 C 0.060612 34 C -0.047017 35 H 0.000000 36 C -0.036516 37 H 0.000000 38 C -0.016956 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3354.8998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2082 Y= -0.4539 Z= 0.6670 Tot= 0.8332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3883 YY= -34.4168 ZZ= -34.0878 XY= -1.1765 XZ= 3.4561 YZ= 2.0304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5760 YY= -0.4525 ZZ= -0.1235 XY= -1.1765 XZ= 3.4561 YZ= 2.0304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -188.6459 YYY= -199.4478 ZZZ= -373.7340 XYY= -64.1842 XXY= -68.8474 XXZ= -105.2524 XZZ= -49.4839 YZZ= -55.1600 YYZ= -106.5077 XYZ= 4.8803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.5813 YYYY= -1034.1384 ZZZZ= -2801.1172 XXXY= -352.2238 XXXZ= -669.7231 YYYX= -340.9393 YYYZ= -666.4505 ZZZX= -680.0155 ZZZY= -679.0087 XXYY= -323.9086 XXZZ= -520.7724 YYZZ= -540.2730 XXYZ= -219.2555 YYXZ= -212.6182 ZZXY= -76.2758 N-N= 1.987283666099D+02 E-N=-9.342709229180D+02 KE= 2.304264248656D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.011080 2 O 0.000000 16.017204 3 O 0.000000 15.999322 4 O 0.000000 16.005752 5 O 0.000000 15.998582 6 O 0.000000 16.002295 7 O 0.000000 1.435485 8 O 0.000000 1.475766 9 O 0.000000 1.562271 10 O 0.000000 1.329772 11 O 0.000000 1.435019 12 O 0.000000 0.941700 13 O 0.000000 1.253173 14 O 0.000000 1.310367 15 O 0.000000 1.180045 16 O 0.000000 1.253383 17 O 0.000000 1.212850 18 O 0.000000 1.347898 19 O 0.000000 0.932483 20 O 0.000000 1.156889 21 O 0.000000 1.119518 22 V 0.000000 1.400325 23 V 0.000000 1.547623 24 V 0.000000 1.879675 25 V 0.000000 0.954491 26 V 0.000000 1.183827 27 V 0.000000 0.893835 28 V 0.000000 0.997529 29 V 0.000000 1.016797 30 V 0.000000 0.821076 31 V 0.000000 1.207410 32 V 0.000000 1.035896 33 V 0.000000 1.309080 34 V 0.000000 1.302561 35 V 0.000000 2.188975 36 V 0.000000 2.249384 37 V 0.000000 1.967518 38 V 0.000000 2.027906 39 V 0.000000 1.723365 40 V 0.000000 2.224363 41 V 0.000000 1.508623 42 V 0.000000 2.415317 43 V 0.000000 1.552732 44 V 0.000000 1.750897 45 V 0.000000 1.308514 46 V 0.000000 2.202843 47 V 0.000000 2.128012 48 V 0.000000 2.154995 49 V 0.000000 1.989523 50 V 0.000000 2.714634 51 V 0.000000 2.845712 52 V 0.000000 2.781879 53 V 0.000000 2.674998 54 V 0.000000 2.410556 55 V 0.000000 2.606926 56 V 0.000000 2.478531 57 V 0.000000 2.244234 58 V 0.000000 2.765603 59 V 0.000000 2.623541 60 V 0.000000 2.373171 61 V 0.000000 2.211132 62 V 0.000000 2.574665 63 V 0.000000 2.404271 64 V 0.000000 3.029155 65 V 0.000000 2.862799 66 V 0.000000 3.181317 67 V 0.000000 2.551549 68 V 0.000000 3.387325 69 V 0.000000 10.114561 70 V 0.000000 4.850823 71 V 0.000000 3.440875 72 V 0.000000 3.483487 73 V 0.000000 4.891197 74 V 0.000000 3.075245 75 V 0.000000 2.688064 76 V 0.000000 2.382865 77 V 0.000000 10.194643 78 V 0.000000 3.786493 79 V 0.000000 4.195252 80 V 0.000000 3.429495 81 V 0.000000 10.241317 82 V 0.000000 2.801464 83 V 0.000000 4.504914 84 V 0.000000 3.430642 85 V 0.000000 4.584648 86 V 0.000000 2.540408 87 V 0.000000 4.361805 88 V 0.000000 2.857899 89 V 0.000000 10.275443 90 V 0.000000 3.685537 91 V 0.000000 10.174197 92 V 0.000000 3.863645 93 V 0.000000 4.033360 94 V 0.000000 3.503430 95 V 0.000000 3.296284 96 V 0.000000 10.064184 97 V 0.000000 3.928460 98 V 0.000000 3.562010 99 V 0.000000 3.194526 100 V 0.000000 2.676938 101 V 0.000000 3.656768 102 V 0.000000 2.666662 Total kinetic energy from orbitals= 2.299617090913D+02 Leave Link 601 at Thu Nov 12 13:12:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.182921281 RMS 0.022531169 Leave Link 716 at Thu Nov 12 13:12:02 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 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 Thu Nov 12 13:12:06 2009, MaxMem= 104857600 cpu: 1.2 (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= 84.734307578 ECS= 2.131011380 EG= 0.208321859 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.073640817 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 118.3580626521 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 Thu Nov 12 13:12:08 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 Thu Nov 12 13:12:08 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:12:08 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_dir.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 13:12:09 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= 0.426960379366321 DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.426960379366321 IErMin= 1 ErrMin= 2.73D-02 ErrMax= 2.73D-02 EMaxC= 1.00D-01 BMatC= 3.91D-02 BMatP= 3.91D-02 IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-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=1.47D-02 MaxDP=9.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.260711302723166 Delta-E= -0.166249076643 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.260711302723166 IErMin= 2 ErrMin= 1.29D-02 ErrMax= 1.29D-02 EMaxC= 1.00D-01 BMatC= 7.06D-03 BMatP= 3.91D-02 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 Coeff-Com: -0.538D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.468D+00 0.147D+01 RMSDP=1.03D-02 MaxDP=6.10D-02 DE=-1.66D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.215440811153300 Delta-E= -0.045270491570 Rises=F Damp=F DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.215440811153300 IErMin= 3 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 7.06D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: 0.158D+00-0.677D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.152D+00-0.652D+00 0.150D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.40D-03 MaxDP=2.13D-02 DE=-4.53D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.209630457198415 Delta-E= -0.005810353955 Rises=F Damp=F DIIS: error= 8.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.209630457198415 IErMin= 4 ErrMin= 8.78D-04 ErrMax= 8.78D-04 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 6.20D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.78D-03 Coeff-Com: 0.459D-02 0.324D-01-0.379D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.455D-02 0.321D-01-0.375D+00 0.134D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=9.46D-03 DE=-5.81D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208752225940046 Delta-E= -0.000878231258 Rises=F Damp=F DIIS: error= 5.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208752225940046 IErMin= 5 ErrMin= 5.12D-04 ErrMax= 5.12D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 6.81D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03 Coeff-Com: -0.259D-01 0.814D-01 0.380D-01-0.104D+01 0.194D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.258D-01 0.810D-01 0.378D-01-0.103D+01 0.194D+01 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=7.86D-03 DE=-8.78D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208438041461605 Delta-E= -0.000314184478 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208438041461605 IErMin= 6 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.143D-01-0.507D-01 0.110D-01 0.545D+00-0.137D+01 0.185D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.143D-01-0.506D-01 0.110D-01 0.544D+00-0.137D+01 0.185D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=5.84D-04 MaxDP=3.17D-03 DE=-3.14D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208386765866123 Delta-E= -0.000051275595 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208386765866123 IErMin= 7 ErrMin= 7.08D-05 ErrMax= 7.08D-05 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.156D-01-0.454D-02-0.192D+00 0.572D+00-0.123D+01 Coeff-Com: 0.184D+01 Coeff: -0.405D-02 0.156D-01-0.454D-02-0.192D+00 0.572D+00-0.123D+01 Coeff: 0.184D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=1.24D-03 DE=-5.13D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208378671763214 Delta-E= -0.000008094103 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208378671763214 IErMin= 8 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.562D-02-0.730D-03 0.924D-01-0.279D+00 0.663D+00 Coeff-Com: -0.128D+01 0.181D+01 Coeff: 0.141D-02-0.562D-02-0.730D-03 0.924D-01-0.279D+00 0.663D+00 Coeff: -0.128D+01 0.181D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=3.91D-04 DE=-8.09D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208377900554794 Delta-E= -0.000000771208 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208377900554794 IErMin= 9 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 5.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-03 0.211D-02-0.556D-03-0.303D-01 0.101D+00-0.257D+00 Coeff-Com: 0.527D+00-0.966D+00 0.162D+01 Coeff: -0.500D-03 0.211D-02-0.556D-03-0.303D-01 0.101D+00-0.257D+00 Coeff: 0.527D+00-0.966D+00 0.162D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.15D-04 DE=-7.71D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208377850064863 Delta-E= -0.000000050490 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208377850064863 IErMin=10 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.648D-03-0.153D-03 0.116D-01-0.375D-01 0.940D-01 Coeff-Com: -0.192D+00 0.381D+00-0.855D+00 0.160D+01 Coeff: 0.157D-03-0.648D-03-0.153D-03 0.116D-01-0.375D-01 0.940D-01 Coeff: -0.192D+00 0.381D+00-0.855D+00 0.160D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=2.79D-05 DE=-5.05D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208377845889089 Delta-E= -0.000000004176 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208377845889089 IErMin=11 ErrMin= 8.63D-07 ErrMax= 8.63D-07 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-04 0.258D-03-0.109D-03-0.282D-02 0.102D-01-0.261D-01 Coeff-Com: 0.535D-01-0.115D+00 0.296D+00-0.849D+00 0.163D+01 Coeff: -0.673D-04 0.258D-03-0.109D-03-0.282D-02 0.102D-01-0.261D-01 Coeff: 0.535D-01-0.115D+00 0.296D+00-0.849D+00 0.163D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.16D-05 DE=-4.18D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208377845354534 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208377845354534 IErMin=12 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-05-0.148D-04-0.693D-05-0.697D-04 0.308D-03-0.148D-02 Coeff-Com: 0.366D-02-0.353D-02-0.453D-02 0.109D+00-0.555D+00 0.145D+01 Coeff: 0.779D-05-0.148D-04-0.693D-05-0.697D-04 0.308D-03-0.148D-02 Coeff: 0.366D-02-0.353D-02-0.453D-02 0.109D+00-0.555D+00 0.145D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=3.30D-06 DE=-5.35D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208377845309485 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208377845309485 IErMin=13 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 3.46D-13 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05-0.127D-04 0.789D-05 0.286D-03-0.100D-02 0.285D-02 Coeff-Com: -0.615D-02 0.110D-01-0.216D-01 0.157D-01 0.128D+00-0.678D+00 Coeff-Com: 0.155D+01 Coeff: 0.132D-05-0.127D-04 0.789D-05 0.286D-03-0.100D-02 0.285D-02 Coeff: -0.615D-02 0.110D-01-0.216D-01 0.157D-01 0.128D+00-0.678D+00 Coeff: 0.155D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=9.59D-07 DE=-4.50D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208377845305961 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208377845305961 IErMin=14 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 3.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-06 0.640D-05-0.762D-05-0.109D-03 0.431D-03-0.131D-02 Coeff-Com: 0.293D-02-0.560D-02 0.119D-01-0.149D-01-0.338D-01 0.269D+00 Coeff-Com: -0.841D+00 0.161D+01 Coeff: -0.732D-06 0.640D-05-0.762D-05-0.109D-03 0.431D-03-0.131D-02 Coeff: 0.293D-02-0.560D-02 0.119D-01-0.149D-01-0.338D-01 0.269D+00 Coeff: -0.841D+00 0.161D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=2.01D-07 DE=-3.52D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208377845305620 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.51D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208377845305620 IErMin=15 ErrMin= 5.51D-09 ErrMax= 5.51D-09 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 2.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-06-0.330D-05 0.464D-05 0.444D-04-0.188D-03 0.583D-03 Coeff-Com: -0.132D-02 0.257D-02-0.550D-02 0.730D-02 0.117D-01-0.109D+00 Coeff-Com: 0.374D+00-0.911D+00 0.163D+01 Coeff: 0.442D-06-0.330D-05 0.464D-05 0.444D-04-0.188D-03 0.583D-03 Coeff: -0.132D-02 0.257D-02-0.550D-02 0.730D-02 0.117D-01-0.109D+00 Coeff: 0.374D+00-0.911D+00 0.163D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=4.78D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=9.17D-09 MaxDP=4.78D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208377845306 A.U. after 16 cycles Convg = 0.9173D-08 -V/T = 1.0042 KE=-4.930370809632D+01 PE=-1.666572571696D+02 EE= 9.781128045916D+01 Leave Link 502 at Thu Nov 12 13:12:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.40554 -1.16593 -1.09841 -0.86072 -0.80226 Alpha occ. eigenvalues -- -0.64628 -0.61699 -0.54168 -0.53720 -0.50357 Alpha occ. eigenvalues -- -0.45993 -0.44458 -0.41274 -0.34312 -0.33025 Alpha virt. eigenvalues -- -0.02166 0.00677 0.08198 0.11030 0.14913 Alpha virt. eigenvalues -- 0.15325 0.15507 0.15600 0.16964 0.17962 Alpha virt. eigenvalues -- 0.18909 0.19235 0.20092 0.20309 0.21563 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40554 -1.16593 -1.09841 -0.86072 -0.80226 1 1 H 1S 0.07930 0.09784 0.16250 0.18904 -0.16913 2 2 H 1S 0.12114 -0.10296 -0.16309 0.20504 -0.08971 3 3 C 1S 0.43171 -0.27234 -0.39168 0.33962 -0.13937 4 1PX -0.10182 -0.03540 0.03426 0.14237 0.04097 5 1PY -0.00731 0.16219 -0.14153 -0.13728 -0.30509 6 1PZ -0.06516 0.03546 -0.03733 0.01942 -0.07124 7 4 C 1S 0.38725 -0.49850 0.16048 0.00621 0.35520 8 1PX -0.05450 0.01322 -0.12637 0.19585 0.14434 9 1PY 0.09975 -0.02178 -0.12902 0.19330 -0.05305 10 1PZ -0.00528 0.00154 -0.13624 0.17891 0.08878 11 5 C 1S 0.43815 0.22198 -0.41043 -0.33961 -0.14693 12 1PX -0.01148 -0.15759 -0.11227 0.14277 -0.27991 13 1PY -0.10664 0.05990 0.04035 -0.13466 0.05412 14 1PZ -0.05721 -0.08294 -0.06331 0.00602 -0.12277 15 6 C 1S 0.29521 -0.24517 0.46139 -0.33936 -0.30994 16 1PX 0.06189 -0.14590 0.02559 -0.09235 0.15456 17 1PY 0.07367 0.05376 0.01842 0.14928 -0.00588 18 1PZ 0.05066 -0.08765 -0.01167 -0.04030 0.15942 19 7 H 1S 0.10653 -0.18602 0.06310 0.00568 0.23627 20 8 C 1S 0.40199 0.50214 0.11225 -0.01664 0.34885 21 1PX 0.09952 0.02198 -0.10265 -0.14120 -0.07708 22 1PY -0.05123 0.00160 -0.10336 -0.14320 0.13662 23 1PZ 0.00689 -0.03515 -0.17211 -0.27187 0.09003 24 9 H 1S 0.12170 0.08428 -0.16768 -0.19519 -0.09209 25 10 C 1S 0.27548 0.29651 0.39314 0.38635 -0.25839 26 1PX 0.02182 -0.04692 -0.02692 -0.10874 0.00057 27 1PY 0.01369 0.10467 -0.04956 0.06169 0.19358 28 1PZ 0.11615 0.10647 0.06951 0.01964 0.07587 29 11 H 1S 0.07843 -0.09140 0.18237 -0.19978 -0.19503 30 12 H 1S 0.11327 0.18655 0.04438 -0.01311 0.23729 6 7 8 9 10 O O O O O Eigenvalues -- -0.64628 -0.61699 -0.54168 -0.53720 -0.50357 1 1 H 1S 0.11074 0.21995 -0.22445 -0.23139 -0.14202 2 2 H 1S 0.32126 -0.15820 0.19849 0.08283 0.23575 3 3 C 1S 0.08357 -0.22195 0.00533 -0.00490 -0.00691 4 1PX 0.34045 -0.04459 0.28739 0.01143 0.37456 5 1PY 0.06989 0.01251 0.01898 0.38781 -0.17457 6 1PZ 0.23594 -0.04835 0.00422 0.07509 -0.01094 7 4 C 1S -0.02947 0.22855 -0.07292 0.01586 -0.00703 8 1PX 0.18558 0.17867 0.28335 -0.18736 -0.18326 9 1PY -0.23887 -0.23500 -0.13777 -0.27881 0.27675 10 1PZ 0.04108 -0.00141 0.00347 -0.22663 -0.16454 11 5 C 1S -0.02107 0.23319 -0.00918 -0.04194 -0.06309 12 1PX 0.04364 0.07071 -0.12754 0.34644 -0.07195 13 1PY 0.27185 0.28961 -0.00088 -0.06777 0.46110 14 1PZ 0.18009 0.08127 -0.31054 0.05135 -0.02054 15 6 C 1S 0.08277 -0.22241 0.02036 -0.04131 0.10187 16 1PX -0.07858 0.09620 -0.09121 0.27423 0.13146 17 1PY -0.27493 0.09709 -0.15023 -0.02653 0.30231 18 1PZ -0.12670 0.03023 -0.21761 0.23030 0.07309 19 7 H 1S 0.18666 0.31777 0.17867 0.05228 -0.29087 20 8 C 1S 0.08227 -0.22230 0.06087 0.06885 -0.01623 21 1PX -0.31049 0.17098 0.45746 -0.13026 0.05453 22 1PY 0.19100 -0.01179 -0.07978 -0.09688 0.10781 23 1PZ 0.02831 -0.11775 -0.13303 -0.36736 -0.07402 24 9 H 1S 0.20432 0.32804 -0.12504 -0.01231 0.27955 25 10 C 1S -0.02129 0.29443 0.02015 -0.04373 0.03243 26 1PX -0.16207 -0.07370 0.26033 0.06481 0.20506 27 1PY 0.00281 -0.00193 0.12855 0.34347 -0.01980 28 1PZ -0.09377 -0.15723 0.13471 0.22107 0.04900 29 11 H 1S 0.24887 -0.19780 0.20115 -0.13022 -0.20004 30 12 H 1S 0.28141 -0.23944 -0.32136 0.02125 -0.02046 11 12 13 14 15 O O O O O Eigenvalues -- -0.45993 -0.44458 -0.41274 -0.34312 -0.33025 1 1 H 1S 0.10851 -0.20078 -0.25091 -0.19002 -0.04418 2 2 H 1S 0.29613 -0.06804 -0.09956 -0.02871 0.01217 3 3 C 1S -0.03218 -0.03028 -0.04384 0.03157 0.01211 4 1PX 0.14944 -0.16987 -0.02486 -0.20469 -0.11416 5 1PY 0.12571 -0.26832 0.11273 -0.01692 -0.14045 6 1PZ 0.40416 0.29005 -0.12120 0.27119 0.24556 7 4 C 1S -0.01743 -0.00166 -0.00551 -0.01360 0.00777 8 1PX -0.16796 -0.10491 0.34418 -0.10425 0.11861 9 1PY -0.31698 -0.00554 -0.02070 -0.11766 0.13941 10 1PZ 0.00673 0.44039 -0.13392 0.23725 -0.33487 11 5 C 1S -0.00747 0.00606 -0.00872 -0.03123 0.00325 12 1PX -0.29220 -0.06807 0.14148 0.02550 -0.28841 13 1PY -0.18587 0.11801 -0.02973 -0.07917 -0.14986 14 1PZ 0.08245 0.33432 0.15612 0.04072 0.44637 15 6 C 1S 0.02251 0.05562 0.06754 0.04811 -0.12201 16 1PX 0.01619 -0.29799 -0.12549 -0.04928 0.44914 17 1PY 0.25811 -0.06479 0.37948 0.12360 -0.11770 18 1PZ 0.20850 0.14047 -0.31945 -0.06555 -0.33384 19 7 H 1S 0.10702 -0.00243 0.22285 0.06075 -0.10244 20 8 C 1S 0.01553 0.01048 0.00925 -0.05443 0.00859 21 1PX 0.11481 -0.02405 -0.24475 0.04368 -0.00491 22 1PY -0.17574 -0.29193 -0.16946 0.47432 -0.15091 23 1PZ 0.31666 -0.15948 0.10360 -0.10735 0.03753 24 9 H 1S -0.16114 0.23154 0.05871 -0.09599 0.03192 25 10 C 1S 0.00909 -0.04438 -0.04105 0.24292 0.10718 26 1PX -0.04081 0.04499 0.28392 0.50092 0.07806 27 1PY -0.25278 0.09892 -0.32504 0.07155 0.18163 28 1PZ 0.01016 0.33385 0.25863 -0.36016 -0.08904 29 11 H 1S -0.27648 0.08311 -0.11024 -0.04725 0.10681 30 12 H 1S -0.08450 -0.14451 0.17053 0.17322 -0.08047 16 17 18 19 20 V V V V V Eigenvalues -- -0.02166 0.00677 0.08198 0.11030 0.14913 1 1 H 1S 0.15939 -0.04213 -0.04247 -0.15748 -0.28201 2 2 H 1S -0.01943 0.01148 -0.02737 0.05396 0.45914 3 3 C 1S 0.02840 -0.01148 -0.00593 -0.04231 -0.35085 4 1PX -0.24148 0.00449 -0.20082 -0.01544 -0.15751 5 1PY -0.11483 -0.05685 -0.18588 0.01757 -0.02575 6 1PZ 0.42225 0.02927 0.45604 0.00398 -0.04785 7 4 C 1S 0.00381 0.03127 -0.02079 -0.06661 0.20599 8 1PX -0.00321 -0.25718 0.27344 -0.07900 -0.05691 9 1PY -0.00402 -0.13996 0.13689 0.05048 0.08808 10 1PZ -0.01267 0.35093 -0.39204 0.13450 -0.04936 11 5 C 1S -0.00226 -0.01662 -0.00571 0.05345 0.31330 12 1PX 0.12246 0.22139 0.23593 -0.02062 -0.11274 13 1PY 0.09448 0.13499 0.11118 0.02268 -0.02657 14 1PZ -0.22796 -0.33959 -0.35377 -0.14136 -0.09146 15 6 C 1S 0.03118 -0.19094 0.03533 0.26892 -0.20661 16 1PX 0.19496 0.40385 -0.19297 -0.06055 -0.10983 17 1PY 0.17156 -0.12283 -0.08699 0.36377 0.06200 18 1PZ -0.34142 -0.25118 0.28667 -0.31836 -0.00525 19 7 H 1S 0.00384 -0.09163 0.00386 0.16543 -0.07140 20 8 C 1S 0.03977 0.01843 -0.00809 0.00820 -0.30600 21 1PX 0.12030 -0.11483 -0.03219 -0.18469 -0.10560 22 1PY 0.29847 -0.38810 -0.24897 -0.14141 -0.00258 23 1PZ -0.26764 0.23274 0.15466 0.11487 -0.13475 24 9 H 1S -0.05016 0.07287 0.04736 0.00335 -0.19325 25 10 C 1S -0.23605 0.09890 0.03887 -0.09423 0.16710 26 1PX -0.28054 0.17347 0.07423 -0.32125 -0.18279 27 1PY -0.20032 -0.16699 0.07321 0.52273 -0.07208 28 1PZ 0.32463 -0.06379 -0.18417 -0.30041 0.07412 29 11 H 1S -0.03621 0.10743 -0.02338 -0.10549 0.21825 30 12 H 1S -0.04468 0.08964 0.09678 -0.15403 0.19829 21 22 23 24 25 V V V V V Eigenvalues -- 0.15325 0.15507 0.15600 0.16964 0.17962 1 1 H 1S -0.07996 -0.05578 0.48460 -0.06689 -0.30616 2 2 H 1S 0.17486 0.19286 0.23710 -0.23972 -0.26224 3 3 C 1S 0.10721 0.11707 -0.23416 0.25378 0.05949 4 1PX -0.14233 -0.34677 -0.03704 0.06450 0.22978 5 1PY -0.32855 0.17581 -0.00245 -0.02919 0.07093 6 1PZ -0.20927 -0.08396 -0.03889 0.01440 0.12409 7 4 C 1S -0.23624 -0.08228 -0.01116 -0.35760 0.11464 8 1PX -0.05340 -0.26779 -0.07298 -0.11758 0.02127 9 1PY -0.27302 0.14204 0.16427 0.12124 -0.08527 10 1PZ -0.11482 -0.17186 0.04486 -0.01375 -0.00860 11 5 C 1S -0.03577 -0.32074 -0.09494 0.05799 -0.19142 12 1PX -0.19340 -0.16834 0.10692 -0.18722 0.01050 13 1PY -0.28404 0.10594 -0.18686 0.19162 -0.31434 14 1PZ -0.17736 -0.09552 0.04628 -0.04202 -0.05571 15 6 C 1S 0.15000 -0.24030 -0.04305 0.01451 -0.14609 16 1PX -0.00879 -0.07958 -0.02177 0.20132 -0.01172 17 1PY -0.22480 0.04441 0.20297 0.05614 0.28162 18 1PZ -0.09235 0.04987 -0.01977 0.14217 0.06558 19 7 H 1S 0.04979 0.36049 0.16579 0.42199 -0.14664 20 8 C 1S -0.13968 0.18597 -0.05640 -0.35760 0.00537 21 1PX -0.01917 -0.15050 0.27339 0.11299 0.24072 22 1PY -0.06608 0.09394 -0.15575 -0.02575 0.00628 23 1PZ -0.23431 0.04219 -0.06214 0.07549 -0.04576 24 9 H 1S 0.38033 0.24189 0.20176 -0.14861 0.38782 25 10 C 1S -0.01519 0.02593 -0.28354 0.16239 0.06131 26 1PX -0.05283 0.03509 0.25996 -0.08653 -0.30618 27 1PY -0.10168 -0.15127 0.22487 0.10705 -0.09292 28 1PZ -0.05669 -0.04619 0.00692 0.23088 -0.13935 29 11 H 1S -0.35596 0.24545 0.18035 0.11878 0.33354 30 12 H 1S 0.17646 -0.30986 0.33168 0.33307 0.16499 26 27 28 29 30 V V V V V Eigenvalues -- 0.18909 0.19235 0.20092 0.20309 0.21563 1 1 H 1S 0.00055 -0.21585 -0.16889 0.01487 0.06597 2 2 H 1S -0.01118 -0.00540 0.24542 0.04540 -0.19264 3 3 C 1S -0.16003 -0.11354 -0.22981 -0.06199 -0.14462 4 1PX 0.19175 0.05430 -0.08258 -0.15907 0.35104 5 1PY -0.17817 0.16875 -0.15471 0.50190 0.04634 6 1PZ 0.03845 0.06346 -0.08356 0.09212 0.22247 7 4 C 1S -0.27249 0.05055 -0.16349 0.09004 0.16316 8 1PX 0.14729 -0.16485 0.12377 0.37049 -0.27880 9 1PY 0.18179 0.35597 0.12240 0.24881 0.28978 10 1PZ 0.14692 0.03367 0.12083 0.30918 -0.07479 11 5 C 1S 0.27071 -0.05108 -0.14019 -0.16128 0.12457 12 1PX 0.02672 0.10533 0.39373 -0.33087 -0.00359 13 1PY -0.22016 0.10981 -0.17323 -0.00359 -0.34008 14 1PZ -0.04122 0.18180 0.13001 -0.19581 -0.17316 15 6 C 1S 0.08261 0.05500 0.12636 0.20939 -0.08632 16 1PX 0.30947 -0.04781 0.20337 0.21395 -0.17263 17 1PY 0.11917 -0.27003 -0.08709 -0.10676 -0.23423 18 1PZ 0.29700 -0.12974 0.10549 0.11250 -0.17579 19 7 H 1S 0.20122 0.25337 0.10171 -0.12654 0.17998 20 8 C 1S 0.13788 0.19082 0.06712 -0.15198 -0.13933 21 1PX -0.28112 0.32339 0.19040 -0.07586 -0.23390 22 1PY -0.01248 -0.19138 0.26392 -0.01322 0.15645 23 1PZ -0.30378 -0.20374 0.41337 -0.04237 0.09508 24 9 H 1S -0.02305 -0.11692 0.11647 0.20570 0.18158 25 10 C 1S -0.11691 -0.05850 0.24062 0.03626 0.09647 26 1PX 0.05913 -0.17028 -0.17208 0.01625 0.10779 27 1PY -0.23931 -0.26884 0.05138 0.01410 0.06859 28 1PZ -0.21087 -0.29393 0.20890 0.07067 0.22013 29 11 H 1S 0.17368 -0.26588 -0.07284 -0.13566 -0.15836 30 12 H 1S -0.20969 0.18657 -0.08460 0.05900 -0.11174 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.88889 2 2 H 1S 0.01247 0.87048 3 3 C 1S 0.00024 0.56695 1.22019 4 1PX 0.04413 0.67347 0.05145 0.96478 5 1PY 0.01576 0.12592 0.00676 0.01382 0.93022 6 1PZ -0.07935 0.40011 0.03719 0.02999 -0.00437 7 4 C 1S 0.02376 -0.04597 0.27920 -0.08954 -0.42409 8 1PX -0.02855 -0.00740 0.07991 0.18474 -0.07928 9 1PY -0.00715 -0.06269 0.42548 -0.07233 -0.46665 10 1PZ -0.01743 -0.03767 0.20164 -0.21012 -0.35544 11 5 C 1S 0.05209 -0.04789 0.28234 -0.32226 0.34975 12 1PX -0.05363 -0.04689 0.31618 -0.08819 0.48439 13 1PY -0.00238 0.05328 -0.35291 0.46143 -0.22681 14 1PZ -0.05460 -0.00533 0.04831 -0.28778 -0.12272 15 6 C 1S -0.03197 0.04736 -0.01601 0.02273 0.03071 16 1PX -0.03082 0.05025 -0.01848 0.00603 0.04152 17 1PY -0.08269 0.01033 -0.01264 0.02469 0.02002 18 1PZ 0.07708 0.04788 -0.01750 -0.02381 0.01683 19 7 H 1S -0.01909 -0.02135 -0.04750 0.02177 0.06262 20 8 C 1S -0.04549 0.04835 -0.01594 0.03531 -0.01595 21 1PX -0.05347 0.05852 -0.02428 0.03667 -0.03481 22 1PY -0.05743 0.00578 0.00642 0.03281 -0.00234 23 1PZ 0.12851 0.03998 -0.01531 -0.01222 -0.02456 24 9 H 1S -0.01312 -0.02143 -0.04701 0.04403 -0.04957 25 10 C 1S 0.52834 -0.00029 -0.00760 -0.07128 -0.02911 26 1PX -0.69587 -0.00470 0.00491 -0.09742 -0.02363 27 1PY -0.22158 -0.00863 0.02887 -0.07493 -0.05210 28 1PZ -0.33992 0.00829 -0.03569 0.09927 0.02283 29 11 H 1S 0.00962 -0.02994 0.05091 -0.03042 -0.06962 30 12 H 1S -0.02370 -0.02677 0.04458 -0.04129 0.06137 6 7 8 9 10 6 1PZ 0.94428 7 4 C 1S -0.19953 1.21944 8 1PX -0.22527 0.04216 0.95251 9 1PY -0.37870 -0.04704 -0.01511 0.97411 10 1PZ 0.25197 -0.00438 -0.02305 -0.04363 1.03794 11 5 C 1S -0.05620 -0.01233 -0.00193 -0.02730 -0.01181 12 1PX -0.32737 -0.02086 0.00241 -0.03978 0.00425 13 1PY -0.10893 0.02150 0.02434 0.02977 0.02443 14 1PZ 0.57074 0.00478 0.00217 -0.00234 -0.03201 15 6 C 1S -0.00676 0.27959 -0.44846 -0.07203 -0.17753 16 1PX 0.00972 0.38914 -0.11852 0.03237 -0.74143 17 1PY -0.06322 0.06630 -0.07342 0.13464 -0.08237 18 1PZ 0.06016 0.28732 -0.63222 -0.19541 0.28039 19 7 H 1S 0.02156 0.56066 0.49006 -0.60760 0.14984 20 8 C 1S -0.01290 -0.01764 0.01336 -0.00820 -0.01997 21 1PX -0.01873 -0.01193 -0.04022 -0.03031 0.05098 22 1PY -0.02401 0.00494 -0.09771 -0.03553 0.13737 23 1PZ 0.05469 -0.00913 0.04883 0.00746 -0.08200 24 9 H 1S 0.01729 0.04770 0.02620 0.07109 0.00617 25 10 C 1S 0.13792 -0.00845 0.02120 -0.00491 0.00546 26 1PX 0.16394 -0.02312 0.03614 0.00645 0.00843 27 1PY 0.09862 0.03294 -0.08581 -0.01765 0.00517 28 1PZ -0.11849 -0.01531 0.04528 0.02464 -0.00834 29 11 H 1S -0.00892 -0.05285 0.10092 0.01638 -0.00461 30 12 H 1S -0.02134 0.00176 0.00193 0.00116 0.00540 11 12 13 14 15 11 5 C 1S 1.21684 12 1PX 0.00853 0.95707 13 1PY 0.05541 0.02391 0.98144 14 1PZ 0.03176 -0.04784 0.00062 1.02328 15 6 C 1S -0.02893 0.04201 0.04813 -0.04994 1.33111 16 1PX 0.00036 -0.13896 -0.08549 0.20275 -0.12053 17 1PY -0.02240 0.02887 0.02268 0.00120 0.00172 18 1PZ -0.00344 0.08398 0.07613 -0.18914 0.00026 19 7 H 1S 0.04508 0.06814 -0.03850 -0.02294 -0.03924 20 8 C 1S 0.28304 -0.39811 -0.08053 -0.25023 -0.00848 21 1PX 0.38775 -0.32906 -0.03908 -0.44298 -0.01523 22 1PY 0.05165 0.06495 0.24248 -0.28772 -0.03114 23 1PZ 0.27488 -0.46375 -0.16343 0.04313 0.04914 24 9 H 1S 0.56418 0.10743 0.69069 0.37266 0.01555 25 10 C 1S -0.01318 0.00626 -0.01075 0.03394 0.14169 26 1PX -0.00414 -0.00803 -0.02784 -0.00407 0.20815 27 1PY -0.02197 0.03624 0.01622 -0.01155 -0.35841 28 1PZ -0.01891 0.04743 0.01279 0.01639 0.13138 29 11 H 1S 0.01189 -0.02577 -0.02229 0.02304 0.57458 30 12 H 1S -0.04680 0.05497 0.00797 0.04206 0.05169 16 17 18 19 20 16 1PX 0.96677 17 1PY -0.04697 0.94923 18 1PZ 0.00871 0.06596 0.88226 19 7 H 1S -0.05493 -0.01249 -0.04548 0.87235 20 8 C 1S -0.00840 -0.01367 0.03612 0.00450 1.23337 21 1PX 0.01480 -0.03307 0.02836 -0.00516 -0.06747 22 1PY 0.04259 -0.09729 0.00034 -0.02234 -0.02154 23 1PZ -0.01984 0.11234 -0.06487 0.01912 0.01683 24 9 H 1S -0.00977 0.02235 -0.00287 -0.02381 -0.03920 25 10 C 1S -0.03330 0.30420 -0.23360 0.03463 0.24935 26 1PX 0.00989 0.37589 -0.30042 0.05337 -0.03981 27 1PY 0.34651 -0.45823 0.13887 -0.08488 0.28646 28 1PZ -0.20730 0.12475 0.11816 0.02811 0.41769 29 11 H 1S -0.14577 -0.67264 -0.36479 -0.01521 0.02282 30 12 H 1S -0.03653 0.07980 -0.03844 0.02064 0.54886 21 22 23 24 25 21 1PX 0.95449 22 1PY -0.02861 1.01813 23 1PZ 0.02606 0.06081 0.87019 24 9 H 1S -0.04932 0.00699 -0.06247 0.86632 25 10 C 1S 0.10965 -0.05791 -0.49025 0.01251 1.39829 26 1PX 0.25000 0.30791 -0.15001 -0.04172 0.09240 27 1PY 0.09458 0.10850 -0.53253 0.01304 0.03788 28 1PZ -0.09917 -0.69765 -0.17645 0.09321 -0.18632 29 11 H 1S 0.01591 0.01658 -0.05561 -0.00005 -0.04515 30 12 H 1S -0.64967 0.44919 0.15294 -0.02620 -0.02974 26 27 28 29 30 26 1PX 1.00453 27 1PY 0.02794 0.81444 28 1PZ -0.03904 0.04391 0.90965 29 11 H 1S -0.06352 0.09706 -0.01293 0.86672 30 12 H 1S 0.01100 -0.03787 -0.06941 -0.02776 0.88067 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.88889 2 2 H 1S 0.00000 0.87048 3 3 C 1S 0.00000 0.00000 1.22019 4 1PX 0.00000 0.00000 0.00000 0.96478 5 1PY 0.00000 0.00000 0.00000 0.00000 0.93022 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.94428 7 4 C 1S 0.00000 1.21944 8 1PX 0.00000 0.00000 0.95251 9 1PY 0.00000 0.00000 0.00000 0.97411 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03794 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 1.21684 12 1PX 0.00000 0.95707 13 1PY 0.00000 0.00000 0.98144 14 1PZ 0.00000 0.00000 0.00000 1.02328 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.33111 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 0.96677 17 1PY 0.00000 0.94923 18 1PZ 0.00000 0.00000 0.88226 19 7 H 1S 0.00000 0.00000 0.00000 0.87235 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.23337 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 0.95449 22 1PY 0.00000 1.01813 23 1PZ 0.00000 0.00000 0.87019 24 9 H 1S 0.00000 0.00000 0.00000 0.86632 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.39829 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00453 27 1PY 0.00000 0.81444 28 1PZ 0.00000 0.00000 0.90965 29 11 H 1S 0.00000 0.00000 0.00000 0.86672 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.88067 Gross orbital populations: 1 1 1 H 1S 0.88889 2 2 H 1S 0.87048 3 3 C 1S 1.22019 4 1PX 0.96478 5 1PY 0.93022 6 1PZ 0.94428 7 4 C 1S 1.21944 8 1PX 0.95251 9 1PY 0.97411 10 1PZ 1.03794 11 5 C 1S 1.21684 12 1PX 0.95707 13 1PY 0.98144 14 1PZ 1.02328 15 6 C 1S 1.33111 16 1PX 0.96677 17 1PY 0.94923 18 1PZ 0.88226 19 7 H 1S 0.87235 20 8 C 1S 1.23337 21 1PX 0.95449 22 1PY 1.01813 23 1PZ 0.87019 24 9 H 1S 0.86632 25 10 C 1S 1.39829 26 1PX 1.00453 27 1PY 0.81444 28 1PZ 0.90965 29 11 H 1S 0.86672 30 12 H 1S 0.88067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.888888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870480 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.178640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129366 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 0.872351 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.076182 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866323 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.126917 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866716 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880670 Mulliken atomic charges: 1 1 H 0.111112 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 0.129520 29 H 0.000000 30 H 0.000000 31 C -0.059464 32 C -0.184003 33 C -0.178640 34 C -0.129366 35 H 0.127649 36 C -0.076182 37 H 0.133677 38 C -0.126917 39 H 0.133284 40 H 0.119330 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 0.070056 32 C -0.056355 33 C -0.044963 34 C 0.003918 35 H 0.000000 36 C 0.043148 37 H 0.000000 38 C -0.015805 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= -0.1162 Y= -0.2279 Z= 0.9422 Tot= 0.9763 N-N= 1.183580626521D+02 E-N=-1.666572571506D+02 KE=-4.930370809632D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.405544 -2.469422 2 O -1.165932 -2.193253 3 O -1.098405 -2.116899 4 O -0.860716 -1.835069 5 O -0.802259 -1.745135 6 O -0.646276 -1.410252 7 O -0.616992 -1.381606 8 O -0.541684 -1.368733 9 O -0.537197 -1.565314 10 O -0.503573 -1.337093 11 O -0.459933 -1.367512 12 O -0.444584 -1.468455 13 O -0.412743 -1.410848 14 O -0.343118 -1.471308 15 O -0.330245 -1.510954 16 V -0.021660 -1.451878 17 V 0.006768 -1.424718 18 V 0.081976 -1.396315 19 V 0.110297 -1.316805 20 V 0.149129 -0.982940 21 V 0.153253 -1.008576 22 V 0.155068 -0.980549 23 V 0.156000 -0.849784 24 V 0.169638 -0.989897 25 V 0.179620 -0.857913 26 V 0.189091 -1.236837 27 V 0.192349 -1.098854 28 V 0.200917 -1.207716 29 V 0.203091 -1.239698 30 V 0.215626 -1.181256 Total kinetic energy from orbitals=-4.930370809632D+01 Leave Link 601 at Thu Nov 12 13:12:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.57107598D-02-8.96777710D-02 3.70692177D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 13:12:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.208377845306 ONIOM: gridpoint 2 method: high system: model energy: -230.492336524773 ONIOM: gridpoint 3 method: low system: real energy: 0.184793053894 ONIOM: extrapolated energy = -230.515921316184 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=0.1709) and UGrDif(L=0.1949) is 147.20 degs Angle of Force (L=0.2370) and UGrDif(L=0.1949) is 61.96 degs Angle of Force (L=0.2370) and DerCp (L=0.1709) is 125.46 degs Conical Intersection: SCoef= 1.24658536 EDif= -0.12146000 (' Scaled Projected Gradient of iVec State. ') -0.0228482384 -0.0210361781 0.0061987107 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0035919269 -0.0003454574 -0.0006290963 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0483505128 0.0560139974 -0.0142231903 -0.0787946858 -0.0388254414 -0.0708157728 -0.0012230912 -0.0397784746 -0.0168393224 0.0908280831 -0.0756935238 0.0970677302 -0.0052359625 -0.0032249893 0.0083119306 0.0507016366 -0.0598853414 -0.0781595021 -0.0001986187 0.0006437767 -0.0033094454 -0.0075206227 0.1710777739 0.0940666202 0.0244314820 0.0001480349 -0.0138857190 0.0018024574 0.0109058231 -0.0077829434 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:12:09 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 0.022848238 0.021036178 -0.006198711 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 0.003591927 0.000345457 0.000629096 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.048350513 -0.056013997 0.014223190 32 6 0.078794686 0.038825441 0.070815773 33 6 0.001223091 0.039778475 0.016839322 34 6 -0.090828083 0.075693524 -0.097067730 35 1 0.005235963 0.003224989 -0.008311931 36 6 -0.050701637 0.059885341 0.078159502 37 1 0.000198619 -0.000643777 0.003309445 38 6 0.007520623 -0.171077774 -0.094066620 39 1 -0.024431482 -0.000148035 0.013885719 40 1 -0.001802457 -0.010905823 0.007782943 ------------------------------------------------------------------- Cartesian Forces: Max 0.171077774 RMS 0.028317107 Leave Link 716 at Thu Nov 12 13:12:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125120548 RMS 0.014299407 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 --- 0.00352 0.00519 0.00525 0.00541 0.00576 Eigenvalues --- 0.00763 0.00896 0.01086 0.01359 0.01770 Eigenvalues --- 0.01840 0.01937 0.02092 0.02109 0.02121 Eigenvalues --- 0.02484 0.02986 0.03331 0.03606 0.03654 Eigenvalues --- 0.03703 0.03764 0.04029 0.04238 0.04408 Eigenvalues --- 0.04808 0.04840 0.04888 0.04943 0.04976 Eigenvalues --- 0.04986 0.05052 0.05202 0.05395 0.05973 Eigenvalues --- 0.06581 0.06722 0.07235 0.08155 0.08232 Eigenvalues --- 0.08232 0.08283 0.08284 0.08458 0.08458 Eigenvalues --- 0.08576 0.08577 0.08729 0.09505 0.09621 Eigenvalues --- 0.10450 0.11939 0.12121 0.12163 0.12206 Eigenvalues --- 0.12257 0.12322 0.12593 0.13614 0.14116 Eigenvalues --- 0.14637 0.15462 0.15981 0.15985 0.15991 Eigenvalues --- 0.18008 0.20191 0.20693 0.21739 0.21906 Eigenvalues --- 0.21925 0.21937 0.23314 0.23981 0.24791 Eigenvalues --- 0.29744 0.29859 0.29946 0.30328 0.30398 Eigenvalues --- 0.30577 0.30637 0.30664 0.30764 0.31089 Eigenvalues --- 0.31090 0.31093 0.31094 0.31163 0.31163 Eigenvalues --- 0.31311 0.31311 0.31321 0.31322 0.31343 Eigenvalues --- 0.31343 0.31373 0.31374 0.31383 0.31383 Eigenvalues --- 0.31400 0.31401 0.31415 0.31416 0.34991 Eigenvalues --- 0.36481 0.36481 0.36489 0.36489 0.40340 Eigenvalues --- 0.41844 0.44041 0.45470 0.463141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.71 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.02949946 RMS(Int)= 0.00075640 Iteration 2 RMS(Cart)= 0.00082115 RMS(Int)= 0.00015942 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00015942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 -0.00005 0.00000 -0.00002 -0.00002 2.12401 R2 2.12543 0.00002 0.00000 0.00001 0.00001 2.12544 R3 2.87796 -0.00007 0.00000 0.00043 0.00046 2.87843 R4 2.99471 -0.02959 0.00000 -0.01223 -0.01217 2.98254 R5 2.12064 0.00001 0.00000 0.00001 0.00001 2.12064 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86953 0.00065 0.00000 -0.00008 -0.00010 2.86943 R8 2.12103 0.00002 0.00000 0.00001 0.00001 2.12104 R9 2.11955 0.00001 0.00000 0.00000 0.00000 2.11955 R10 2.86453 0.00306 0.00000 -0.00043 -0.00048 2.86405 R11 2.12534 -0.00003 0.00000 -0.00001 -0.00001 2.12533 R12 2.11988 -0.00003 0.00000 -0.00001 -0.00001 2.11987 R13 2.86552 0.00061 0.00000 -0.00024 -0.00026 2.86526 R14 2.11928 -0.00002 0.00000 -0.00001 -0.00001 2.11927 R15 2.12005 0.00008 0.00000 0.00003 0.00003 2.12008 R16 2.87073 0.00315 0.00000 -0.00062 -0.00069 2.87005 R17 2.11926 0.00002 0.00000 0.00001 0.00001 2.11927 R18 2.12005 -0.00008 0.00000 -0.00003 -0.00003 2.12002 R19 2.86549 0.00024 0.00000 -0.00060 -0.00065 2.86484 R20 2.12535 0.00003 0.00000 0.00001 0.00001 2.12536 R21 2.11988 0.00003 0.00000 0.00001 0.00001 2.11990 R22 2.86453 0.00325 0.00000 -0.00047 -0.00053 2.86400 R23 2.11955 -0.00001 0.00000 0.00000 0.00000 2.11955 R24 2.12103 -0.00003 0.00000 -0.00001 -0.00001 2.12102 R25 2.86953 -0.00012 0.00000 -0.00064 -0.00068 2.86886 R26 2.12063 -0.00001 0.00000 0.00000 0.00000 2.12062 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12122 R28 2.87796 -0.00018 0.00000 0.00010 0.00011 2.87807 R29 2.12542 -0.00002 0.00000 -0.00001 -0.00001 2.12541 R30 2.12402 0.00005 0.00000 0.00002 0.00002 2.12403 R31 2.78501 0.00069 0.00000 0.00175 0.00181 2.78682 R32 2.65133 -0.02411 0.00000 -0.00637 -0.00617 2.64516 R33 2.65047 0.04944 0.00000 0.01417 0.01433 2.66479 R34 2.63498 0.11460 0.00000 0.02881 0.02892 2.66390 R35 2.03323 -0.00004 0.00000 -0.00001 -0.00001 2.03322 R36 2.63497 0.05309 0.00000 0.01563 0.01558 2.65056 R37 2.03335 0.00092 0.00000 0.00030 0.00030 2.03366 R38 3.40982 -0.08465 0.00000 -0.07848 -0.07835 3.33147 R39 2.03335 -0.00254 0.00000 -0.00084 -0.00084 2.03252 R40 2.65133 0.12512 0.00000 0.03534 0.03492 2.68625 R41 2.03324 -0.00119 0.00000 -0.00039 -0.00039 2.03284 A1 1.86710 -0.00043 0.00000 -0.00090 -0.00087 1.86623 A2 1.89918 0.00158 0.00000 -0.00033 -0.00039 1.89879 A3 2.11827 -0.00134 0.00000 0.00006 0.00005 2.11831 A4 1.89130 0.00033 0.00000 -0.00095 -0.00103 1.89027 A5 2.14467 0.00239 0.00000 -0.00185 -0.00193 2.14275 A6 1.47061 -0.00268 0.00000 0.00565 0.00585 1.47646 A7 1.90266 0.00036 0.00000 0.00132 0.00129 1.90395 A8 1.88035 -0.00179 0.00000 -0.00238 -0.00240 1.87796 A9 1.98815 0.00248 0.00000 0.00254 0.00262 1.99077 A10 1.87048 0.00037 0.00000 -0.00047 -0.00046 1.87002 A11 1.91379 -0.00239 0.00000 0.00106 0.00106 1.91485 A12 1.90461 0.00088 0.00000 -0.00231 -0.00235 1.90225 A13 1.91096 0.00045 0.00000 0.00084 0.00083 1.91179 A14 1.91028 -0.00001 0.00000 -0.00113 -0.00115 1.90913 A15 1.95353 -0.00075 0.00000 0.00068 0.00071 1.95425 A16 1.87089 -0.00012 0.00000 -0.00014 -0.00014 1.87075 A17 1.91201 0.00126 0.00000 0.00131 0.00130 1.91331 A18 1.90431 -0.00081 0.00000 -0.00160 -0.00161 1.90270 A19 1.89575 0.00111 0.00000 0.00059 0.00059 1.89633 A20 1.91029 -0.00148 0.00000 -0.00038 -0.00034 1.90995 A21 1.97079 0.00069 0.00000 -0.00038 -0.00043 1.97036 A22 1.86551 0.00012 0.00000 0.00011 0.00011 1.86562 A23 1.90950 0.00004 0.00000 0.00062 0.00064 1.91014 A24 1.90902 -0.00050 0.00000 -0.00054 -0.00052 1.90850 A25 1.90892 -0.00224 0.00000 0.00043 0.00048 1.90939 A26 1.92339 -0.00231 0.00000 0.00008 0.00010 1.92349 A27 1.94731 0.00775 0.00000 -0.00101 -0.00112 1.94619 A28 1.86691 0.00118 0.00000 0.00013 0.00011 1.86702 A29 1.90845 -0.00362 0.00000 0.00014 0.00019 1.90864 A30 1.90707 -0.00107 0.00000 0.00028 0.00030 1.90737 A31 1.90850 -0.00346 0.00000 0.00065 0.00071 1.90921 A32 1.90710 -0.00040 0.00000 -0.00018 -0.00014 1.90697 A33 1.94725 0.00641 0.00000 -0.00101 -0.00119 1.94606 A34 1.86692 0.00102 0.00000 0.00022 0.00019 1.86711 A35 1.90893 -0.00197 0.00000 0.00046 0.00053 1.90946 A36 1.92335 -0.00186 0.00000 -0.00008 -0.00004 1.92331 A37 1.90946 -0.00057 0.00000 0.00022 0.00020 1.90966 A38 1.90900 -0.00112 0.00000 -0.00009 -0.00009 1.90892 A39 1.97075 0.00297 0.00000 -0.00010 -0.00007 1.97067 A40 1.86553 0.00042 0.00000 -0.00003 -0.00003 1.86550 A41 1.89577 0.00060 0.00000 -0.00022 -0.00024 1.89553 A42 1.91034 -0.00242 0.00000 0.00023 0.00023 1.91057 A43 1.90432 -0.00006 0.00000 -0.00038 -0.00036 1.90396 A44 1.91201 0.00272 0.00000 0.00098 0.00100 1.91301 A45 1.95357 -0.00449 0.00000 -0.00140 -0.00147 1.95209 A46 1.87087 -0.00068 0.00000 0.00026 0.00025 1.87112 A47 1.91025 0.00099 0.00000 -0.00040 -0.00036 1.90989 A48 1.91097 0.00166 0.00000 0.00100 0.00101 1.91198 A49 1.91379 -0.00412 0.00000 -0.00071 -0.00071 1.91309 A50 1.90461 0.00113 0.00000 -0.00033 -0.00033 1.90428 A51 1.98812 0.00527 0.00000 0.00253 0.00252 1.99064 A52 1.87053 0.00079 0.00000 -0.00042 -0.00042 1.87011 A53 1.90264 -0.00023 0.00000 -0.00044 -0.00043 1.90221 A54 1.88036 -0.00303 0.00000 -0.00080 -0.00080 1.87956 A55 1.89129 -0.00236 0.00000 -0.00289 -0.00292 1.88837 A56 1.89921 0.00312 0.00000 0.00118 0.00113 1.90034 A57 1.96838 -0.00125 0.00000 0.00388 0.00402 1.97240 A58 1.86712 -0.00017 0.00000 -0.00067 -0.00065 1.86647 A59 1.91287 0.00303 0.00000 -0.00162 -0.00166 1.91121 A60 1.92197 -0.00231 0.00000 -0.00014 -0.00019 1.92178 A61 2.10081 0.01161 0.00000 0.00924 0.00918 2.10999 A62 2.10171 0.00931 0.00000 0.01004 0.00994 2.11165 A63 2.07909 -0.02088 0.00000 -0.01828 -0.01827 2.06082 A64 2.10121 0.01268 0.00000 -0.00415 -0.00419 2.09702 A65 2.08997 -0.00581 0.00000 0.00277 0.00269 2.09266 A66 2.09081 -0.00695 0.00000 0.00246 0.00234 2.09315 A67 2.10087 0.00165 0.00000 -0.00389 -0.00398 2.09689 A68 2.09358 -0.00258 0.00000 0.00082 0.00085 2.09443 A69 2.08805 0.00103 0.00000 0.00326 0.00332 2.09137 A70 1.97905 0.02020 0.00000 0.00844 0.00750 1.98655 A71 2.08805 0.00125 0.00000 0.02161 0.02117 2.10921 A72 2.10761 -0.01915 0.00000 0.00083 -0.00015 2.10745 A73 2.10122 -0.00169 0.00000 -0.00380 -0.00418 2.09704 A74 2.09080 -0.00082 0.00000 0.00128 0.00135 2.09215 A75 2.08997 0.00266 0.00000 0.00358 0.00366 2.09362 A76 1.65223 0.01599 0.00000 0.01226 0.01243 1.66466 A77 1.97557 0.00768 0.00000 0.00602 0.00626 1.98183 A78 1.69490 -0.01910 0.00000 -0.02350 -0.02376 1.67114 D1 2.96874 -0.00012 0.00000 0.00694 0.00691 2.97565 D2 0.94451 0.00022 0.00000 0.00809 0.00807 0.95258 D3 -1.17093 -0.00122 0.00000 0.01107 0.01108 -1.15984 D4 0.94443 -0.00064 0.00000 0.00870 0.00871 0.95314 D5 -1.07980 -0.00029 0.00000 0.00984 0.00987 -1.06993 D6 3.08794 -0.00174 0.00000 0.01283 0.01288 3.10083 D7 -1.19863 -0.00231 0.00000 0.00888 0.00891 -1.18972 D8 3.06033 -0.00197 0.00000 0.01002 0.01007 3.07040 D9 0.94489 -0.00341 0.00000 0.01301 0.01308 0.95797 D10 -0.59974 -0.00711 0.00000 -0.01144 -0.01149 -0.61123 D11 -2.34146 0.00551 0.00000 0.00794 0.00806 -2.33340 D12 1.90052 -0.00611 0.00000 -0.01683 -0.01695 1.88357 D13 0.15880 0.00651 0.00000 0.00256 0.00260 0.16140 D14 -2.49452 -0.00720 0.00000 -0.01450 -0.01460 -2.50912 D15 2.04695 0.00542 0.00000 0.00489 0.00495 2.05190 D16 0.42418 -0.00054 0.00000 -0.01290 -0.01291 0.41127 D17 2.47021 -0.00043 0.00000 -0.01325 -0.01326 2.45695 D18 -1.69949 -0.00195 0.00000 -0.01560 -0.01561 -1.71510 D19 2.56160 -0.00012 0.00000 -0.00859 -0.00858 2.55302 D20 -1.67556 -0.00001 0.00000 -0.00894 -0.00892 -1.68448 D21 0.43792 -0.00153 0.00000 -0.01129 -0.01127 0.42665 D22 -1.67771 -0.00053 0.00000 -0.00989 -0.00989 -1.68759 D23 0.36832 -0.00043 0.00000 -0.01023 -0.01023 0.35808 D24 2.48180 -0.00194 0.00000 -0.01258 -0.01258 2.46922 D25 0.88432 0.00045 0.00000 0.00462 0.00463 0.88895 D26 -1.14658 0.00050 0.00000 0.00436 0.00436 -1.14222 D27 3.00559 0.00173 0.00000 0.00558 0.00557 3.01116 D28 -1.23875 -0.00050 0.00000 0.00219 0.00220 -1.23656 D29 3.01353 -0.00045 0.00000 0.00193 0.00193 3.01546 D30 0.88251 0.00079 0.00000 0.00315 0.00314 0.88565 D31 3.00125 -0.00060 0.00000 0.00254 0.00255 3.00380 D32 0.97035 -0.00055 0.00000 0.00228 0.00228 0.97263 D33 -1.16067 0.00069 0.00000 0.00350 0.00349 -1.15717 D34 1.55164 -0.00235 0.00000 -0.00258 -0.00255 1.54909 D35 -0.49600 -0.00111 0.00000 -0.00304 -0.00302 -0.49903 D36 -2.61784 -0.00338 0.00000 -0.00276 -0.00271 -2.62055 D37 -2.61807 -0.00045 0.00000 -0.00164 -0.00164 -2.61971 D38 1.61748 0.00080 0.00000 -0.00210 -0.00211 1.61537 D39 -0.50436 -0.00148 0.00000 -0.00182 -0.00180 -0.50616 D40 -0.58009 -0.00056 0.00000 -0.00145 -0.00144 -0.58153 D41 -2.62773 0.00068 0.00000 -0.00191 -0.00192 -2.62965 D42 1.53361 -0.00159 0.00000 -0.00164 -0.00160 1.53201 D43 -2.74565 0.00072 0.00000 -0.00186 -0.00190 -2.74754 D44 -0.70764 -0.00024 0.00000 -0.00133 -0.00134 -0.70898 D45 1.42356 0.00137 0.00000 -0.00223 -0.00227 1.42128 D46 -0.63167 0.00050 0.00000 -0.00188 -0.00190 -0.63356 D47 1.40634 -0.00047 0.00000 -0.00135 -0.00134 1.40500 D48 -2.74565 0.00115 0.00000 -0.00225 -0.00227 -2.74792 D49 1.40628 -0.00075 0.00000 -0.00149 -0.00149 1.40479 D50 -2.83890 -0.00171 0.00000 -0.00096 -0.00093 -2.83983 D51 -0.70771 -0.00010 0.00000 -0.00185 -0.00186 -0.70957 D52 -0.50643 -0.00163 0.00000 0.00389 0.00391 -0.50252 D53 1.53154 -0.00209 0.00000 0.00393 0.00394 1.53548 D54 -2.61989 -0.00397 0.00000 0.00409 0.00412 -2.61577 D55 -2.62016 -0.00012 0.00000 0.00342 0.00343 -2.61673 D56 -0.58220 -0.00059 0.00000 0.00346 0.00346 -0.57873 D57 1.54956 -0.00247 0.00000 0.00361 0.00364 1.55320 D58 1.61538 0.00091 0.00000 0.00293 0.00291 1.61828 D59 -2.62984 0.00044 0.00000 0.00296 0.00294 -2.62690 D60 -0.49809 -0.00144 0.00000 0.00312 0.00312 -0.49497 D61 -1.16030 0.00040 0.00000 0.00278 0.00275 -1.15756 D62 0.88286 0.00110 0.00000 0.00343 0.00341 0.88628 D63 3.00596 0.00211 0.00000 0.00445 0.00441 3.01037 D64 3.00166 -0.00125 0.00000 0.00271 0.00271 3.00437 D65 -1.23835 -0.00054 0.00000 0.00337 0.00337 -1.23498 D66 0.88475 0.00046 0.00000 0.00439 0.00437 0.88911 D67 0.97070 -0.00076 0.00000 0.00275 0.00275 0.97345 D68 3.01387 -0.00005 0.00000 0.00341 0.00342 3.01728 D69 -1.14622 0.00095 0.00000 0.00442 0.00441 -1.14181 D70 0.43884 -0.00207 0.00000 -0.00406 -0.00406 0.43478 D71 2.48278 -0.00282 0.00000 -0.00517 -0.00516 2.47762 D72 -1.69853 -0.00238 0.00000 -0.00474 -0.00474 -1.70327 D73 -1.67465 0.00027 0.00000 -0.00239 -0.00239 -1.67704 D74 0.36929 -0.00048 0.00000 -0.00350 -0.00349 0.36580 D75 2.47117 -0.00005 0.00000 -0.00308 -0.00308 2.46809 D76 2.56254 -0.00045 0.00000 -0.00306 -0.00307 2.55947 D77 -1.67670 -0.00120 0.00000 -0.00416 -0.00417 -1.68087 D78 0.42517 -0.00077 0.00000 -0.00374 -0.00375 0.42142 D79 3.08833 -0.00319 0.00000 -0.00420 -0.00418 3.08415 D80 -1.17052 -0.00300 0.00000 -0.00591 -0.00592 -1.17644 D81 0.96747 -0.00456 0.00000 -0.00265 -0.00264 0.96483 D82 0.94484 -0.00134 0.00000 -0.00470 -0.00469 0.94015 D83 2.96918 -0.00115 0.00000 -0.00642 -0.00643 2.96275 D84 -1.17601 -0.00271 0.00000 -0.00316 -0.00315 -1.17916 D85 -1.07943 -0.00052 0.00000 -0.00355 -0.00354 -1.08298 D86 0.94491 -0.00033 0.00000 -0.00527 -0.00528 0.93962 D87 3.08290 -0.00189 0.00000 -0.00200 -0.00200 3.08089 D88 1.13651 -0.00398 0.00000 -0.00756 -0.00741 1.12909 D89 -1.94437 -0.00408 0.00000 -0.02631 -0.02644 -1.97082 D90 -0.97208 -0.00227 0.00000 -0.00533 -0.00520 -0.97727 D91 2.23023 -0.00237 0.00000 -0.02408 -0.02423 2.20600 D92 -3.02150 -0.00250 0.00000 -0.00346 -0.00330 -3.02481 D93 0.18080 -0.00260 0.00000 -0.02221 -0.02233 0.15847 D94 -3.00869 0.00931 0.00000 -0.02427 -0.02377 -3.03245 D95 0.08031 0.00715 0.00000 -0.00038 0.00007 0.08039 D96 0.07297 0.01044 0.00000 -0.00479 -0.00434 0.06864 D97 -3.12121 0.00827 0.00000 0.01909 0.01951 -3.10171 D98 3.02043 0.00520 0.00000 0.00215 0.00264 3.02307 D99 -0.08109 0.00222 0.00000 -0.00358 -0.00332 -0.08441 D100 -0.06120 0.00400 0.00000 -0.01730 -0.01678 -0.07799 D101 3.12047 0.00102 0.00000 -0.02303 -0.02274 3.09773 D102 0.42807 0.01471 0.00000 0.05191 0.05212 0.48020 D103 3.08998 0.01425 0.00000 0.11515 0.11570 -3.07751 D104 -2.66090 0.01685 0.00000 0.02800 0.02827 -2.63263 D105 0.00100 0.01638 0.00000 0.09124 0.09185 0.09285 D106 -0.65223 0.00282 0.00000 0.00646 0.00659 -0.64564 D107 2.54208 -0.00049 0.00000 -0.01682 -0.01687 2.52521 D108 2.44941 0.00570 0.00000 0.01212 0.01248 2.46189 D109 -0.63946 0.00240 0.00000 -0.01117 -0.01098 -0.65044 D110 -2.89932 -0.00904 0.00000 -0.05885 -0.05882 -2.95814 D111 -0.90786 -0.00122 0.00000 -0.05402 -0.05392 -0.96178 D112 0.72793 -0.01496 0.00000 -0.12924 -0.12883 0.59910 D113 2.71939 -0.00714 0.00000 -0.12441 -0.12393 2.59546 D114 2.72369 0.01472 0.00000 0.03250 0.03235 2.75604 D115 1.00978 0.00424 0.00000 0.02843 0.02830 1.03808 D116 -0.47060 0.01791 0.00000 0.05570 0.05577 -0.41483 D117 -2.18451 0.00743 0.00000 0.05164 0.05171 -2.13279 Item Value Threshold Converged? Maximum Force 0.125121 0.000450 NO RMS Force 0.014299 0.000300 NO Maximum Displacement 0.242036 0.001800 NO RMS Displacement 0.029575 0.001200 NO Predicted change in Energy=-2.646101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:12:18 2009, MaxMem= 104857600 cpu: 0.8 (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 -0.409959 1.537785 1.734310 2 1 0 -0.492979 0.469187 1.395882 3 1 0 -1.388936 1.804618 2.219525 4 6 0 -0.224126 2.426743 0.511463 5 1 0 -0.314915 3.501360 0.821750 6 1 0 -1.070196 2.213645 -0.194782 7 6 0 1.091887 2.212893 -0.215193 8 1 0 1.481188 1.184149 0.008241 9 1 0 0.919352 2.268784 -1.322050 10 6 0 2.129770 3.245890 0.175617 11 1 0 2.192583 3.285947 1.297822 12 1 0 1.795194 4.259809 -0.168524 13 6 0 3.502173 2.948803 -0.396406 14 1 0 3.593869 3.421444 -1.409270 15 1 0 3.632092 1.843466 -0.537832 16 6 0 4.606516 3.472330 0.505250 17 1 0 5.541660 3.616601 -0.096739 18 1 0 4.313720 4.479958 0.902167 19 6 0 4.886910 2.519794 1.650823 20 1 0 3.949441 1.951808 1.902771 21 1 0 5.649366 1.763124 1.327484 22 6 0 5.374603 3.226362 2.899766 23 1 0 6.381992 3.675958 2.697153 24 1 0 4.678749 4.070416 3.151028 25 6 0 5.472747 2.279701 4.082531 26 1 0 5.610312 1.228888 3.713523 27 1 0 6.382095 2.539944 4.686992 28 6 0 4.269140 2.324005 5.014693 29 1 0 4.416246 1.547916 5.815342 30 1 0 4.243361 3.323510 5.528191 31 6 0 2.992105 2.078124 4.319327 32 6 0 2.725995 0.840814 3.721348 33 6 0 2.025458 3.097201 4.194441 34 6 0 1.559933 0.663749 2.949257 35 1 0 3.426298 0.031174 3.829476 36 6 0 0.881363 2.890433 3.409825 37 1 0 2.179728 4.047163 4.676006 38 6 0 0.969083 2.146879 2.201478 39 1 0 1.314438 -0.297333 2.533460 40 1 0 -0.058722 3.318614 3.710000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123979 0.000000 3 H 1.124735 1.806794 0.000000 4 C 1.523199 2.164834 2.159003 0.000000 5 H 2.167354 3.091182 2.446676 1.122195 0.000000 6 H 2.148044 2.430334 2.469367 1.122510 1.806100 7 C 2.551837 2.854448 3.499860 1.518437 2.171288 8 H 2.584725 2.516754 3.675917 2.169186 3.042572 9 H 3.412149 3.552517 4.252810 2.166625 2.763790 10 C 3.434730 4.009731 4.316957 2.514880 2.541504 11 H 3.165409 3.893070 3.983861 2.682736 2.561366 12 H 3.986589 4.695947 4.676475 2.810723 2.451214 13 C 4.672868 5.032100 5.663496 3.870668 4.044673 14 H 5.427790 5.769491 6.372646 4.388135 4.501381 15 H 4.646961 4.758582 5.728459 4.038769 4.491764 16 C 5.515259 5.984727 6.454878 4.942509 4.931684 17 H 6.564753 6.967855 7.528713 5.918611 5.929281 18 H 5.626899 6.279682 6.435306 4.996037 4.731637 19 C 5.387777 5.763089 6.342014 5.237317 5.358155 20 H 4.382256 4.710648 5.349791 4.424925 4.664167 21 H 6.077146 6.277528 7.094727 5.966924 6.232967 22 C 6.137649 6.655239 6.944749 6.139148 6.063364 23 H 7.185363 7.696877 8.007332 7.069552 6.956737 24 H 5.858008 6.541877 6.543572 5.805785 5.539498 25 C 6.377367 6.788663 7.125952 6.725214 6.754419 26 H 6.344791 6.572578 7.180040 6.762301 6.973866 27 H 7.473597 7.898487 8.186454 7.816010 7.791942 28 C 5.768278 6.262103 6.332184 6.362317 6.323013 29 H 6.320379 6.692966 6.833443 7.101868 7.150929 30 H 6.263844 6.903337 6.706495 6.777181 6.554396 31 C 4.306776 4.825041 4.865952 4.996549 5.019464 32 C 3.777340 3.988445 4.485203 4.639153 4.973259 33 C 3.796746 4.591396 4.150801 4.367432 4.125013 34 C 2.473966 2.581720 3.244984 3.497692 4.011655 35 H 4.623469 4.634110 5.378060 5.483936 5.923283 36 C 2.510881 3.436164 2.783894 3.136497 2.915895 37 H 4.653712 5.541164 4.878388 5.074218 4.623465 38 C 1.578290 2.366699 2.382797 2.087635 2.320973 39 H 2.641940 2.269008 3.438748 3.725083 4.473792 40 H 2.682923 3.696344 2.506625 3.324670 2.905343 6 7 8 9 10 6 H 0.000000 7 C 2.162179 0.000000 8 H 2.758739 1.122404 0.000000 9 H 2.287372 1.121617 1.806036 0.000000 10 C 3.382678 1.515592 2.167821 2.159364 0.000000 11 H 3.744787 2.156894 2.566448 3.085363 1.124675 12 H 3.521070 2.164875 3.096696 2.462092 1.121787 13 C 4.635479 2.526634 2.713323 2.826695 1.516232 14 H 4.968628 3.024290 3.387956 2.913636 2.164780 15 H 4.729295 2.587125 2.315013 2.855671 2.175494 16 C 5.856569 3.802347 3.905185 4.287509 2.508825 17 H 6.759774 4.667431 4.734477 4.968272 3.442760 18 H 5.943570 4.094910 4.436744 4.621490 2.611596 19 C 6.243966 4.240095 4.010108 4.964121 3.210182 20 H 5.446563 3.566448 3.204811 4.436370 2.822926 21 H 6.904547 4.832469 4.410138 5.445067 3.989103 22 C 7.220613 5.391822 5.262150 6.212080 4.236780 23 H 8.126300 6.213496 6.120232 6.926368 4.962307 24 H 6.905969 5.258081 5.332170 6.114520 4.003773 25 C 7.817281 6.137331 5.807978 7.067037 5.231920 26 H 7.802166 6.067887 5.548043 6.960136 5.357168 27 H 8.914866 7.219743 6.909977 8.125496 6.239642 28 C 7.460518 6.120375 5.842646 7.167876 5.370608 29 H 8.164915 6.918158 6.516849 7.980619 6.318037 30 H 7.887846 6.644676 6.532711 7.686825 5.755288 31 C 6.074359 4.918421 4.654838 6.013134 4.390629 32 C 5.624216 4.477640 3.931231 5.544268 4.325746 33 C 5.443255 4.593302 4.634680 5.686951 4.022926 34 C 4.382321 3.554245 2.987740 4.607661 3.832133 35 H 6.416876 5.154485 4.440117 6.150601 5.036473 36 C 4.154494 3.693797 3.852527 4.772686 3.484964 37 H 6.135827 5.335895 5.520220 6.381837 4.571436 38 C 3.147250 2.420690 2.449365 3.525987 2.580529 39 H 4.408492 3.729056 2.932461 4.648226 4.333431 40 H 4.182267 4.237176 4.542057 5.232618 4.157722 11 12 13 14 15 11 H 0.000000 12 H 1.804577 0.000000 13 C 2.167741 2.164357 0.000000 14 H 3.051280 2.340414 1.121468 0.000000 15 H 2.742729 3.057662 1.121896 1.803019 0.000000 16 C 2.547545 2.996269 1.518763 2.166433 2.165807 17 H 3.642863 3.801957 2.166856 2.356844 2.642919 18 H 2.466055 2.745509 2.165488 2.642230 3.080471 19 C 2.823296 3.987027 2.508524 3.442252 2.611934 20 H 2.287453 3.775965 2.545636 3.640862 2.463532 21 H 3.777462 4.829712 2.998011 3.803277 2.748682 22 C 3.563008 4.826446 3.801024 4.666568 4.094609 23 H 4.434116 5.439826 4.288615 4.970022 4.624403 24 H 3.198559 4.401157 3.902132 4.732277 4.434239 25 C 4.418892 5.959588 4.938799 5.915542 4.992601 26 H 4.663473 6.229920 4.928882 5.925906 4.729173 27 H 5.440129 6.897365 5.856796 6.761336 5.945282 28 C 4.364923 6.060816 5.500782 6.551921 5.609571 29 H 5.326670 7.073255 6.433026 7.508757 6.408203 30 H 4.701396 6.270785 5.982526 6.968486 6.273820 31 C 3.350755 5.131583 4.822487 5.914681 4.904757 32 C 3.483773 5.261845 4.690625 5.808277 4.468437 33 C 2.907568 4.521077 4.824788 5.828089 5.152429 34 C 3.162816 4.765244 4.493019 5.544234 4.224377 35 H 4.304053 6.043662 5.135795 6.242313 4.732877 36 C 2.517198 3.938891 4.621628 5.555478 4.924088 37 H 3.462909 4.864417 5.355802 6.278686 5.843778 38 C 1.900268 3.280829 3.715996 4.642361 3.832427 39 H 3.890737 5.319717 4.889550 5.879645 4.403110 40 H 3.299703 4.400659 5.447871 6.289588 5.817409 16 17 18 19 20 16 C 0.000000 17 H 1.121472 0.000000 18 H 1.121868 1.803063 0.000000 19 C 1.516009 2.164637 2.175149 0.000000 20 H 2.167210 3.050366 2.743255 1.124693 0.000000 21 H 2.164483 2.339955 3.057128 1.121801 1.804522 22 C 2.526690 3.026423 2.585996 1.515566 2.156287 23 H 2.828112 2.918136 2.854144 2.160275 3.085618 24 H 2.713496 3.390952 2.314810 2.167573 2.564865 25 C 3.869064 4.388433 4.037225 2.512778 2.679427 26 H 4.041492 4.497109 4.489358 2.538598 2.561236 27 H 4.637778 4.974898 4.729348 3.384421 3.743741 28 C 4.665571 5.423731 4.643597 3.425726 3.150365 29 H 5.651252 6.363860 5.722471 4.302242 3.960966 30 H 5.038250 5.780253 4.768902 4.011745 3.887368 31 C 4.370048 5.326235 4.380919 3.302465 2.602344 32 C 4.561197 5.496430 4.869499 3.431559 2.457305 33 C 4.518043 5.572044 4.241135 3.871860 3.203964 34 C 4.810714 5.818210 5.131995 4.024874 2.909292 35 H 4.927976 5.722343 5.398920 3.615681 2.770326 36 C 4.759404 5.877217 4.538283 4.390429 3.544761 37 H 4.859520 5.853808 4.356959 4.337444 3.900414 38 C 4.226693 5.324504 4.279961 3.973872 3.001635 39 H 5.400165 6.332948 5.871910 4.634416 3.521313 40 H 5.662023 6.778225 5.324556 5.416420 4.604303 21 22 23 24 25 21 H 0.000000 22 C 2.165324 0.000000 23 H 2.464076 1.121615 0.000000 24 H 3.096935 1.122396 1.806277 0.000000 25 C 2.808617 1.518135 2.166917 2.169053 0.000000 26 H 2.445428 2.169715 2.759828 3.042777 1.122185 27 H 3.525144 2.163421 2.291285 2.757339 1.122504 28 C 3.976823 2.551317 3.415101 2.586693 1.523010 29 H 4.659160 3.498030 4.256268 3.678380 2.157391 30 H 4.696551 2.863174 3.565493 2.529494 2.165839 31 C 4.013899 3.001650 4.083608 2.859880 2.500058 32 C 3.889387 3.657999 4.738494 3.816914 3.121777 33 C 4.809564 3.592998 4.642867 3.012608 3.544662 34 C 4.534559 4.595774 5.691152 4.623105 4.382434 35 H 3.768507 3.856097 4.827290 4.283036 3.050880 36 C 5.323610 4.534558 5.601952 3.984905 4.680420 37 H 5.335524 3.746461 4.659686 2.927662 3.784192 38 C 4.776628 4.589280 5.646535 4.285237 4.882519 39 H 4.948885 5.388464 6.441579 5.547721 5.131497 40 H 6.377946 5.494180 6.529651 4.829211 5.640502 26 27 28 29 30 26 H 0.000000 27 H 1.806145 0.000000 28 C 2.165887 2.149092 0.000000 29 H 2.438281 2.474238 1.124719 0.000000 30 H 3.090148 2.428122 1.123991 1.806952 0.000000 31 C 2.818371 3.441002 1.474724 2.132455 2.139622 32 C 2.910317 4.145670 2.500778 2.782401 3.425034 33 C 4.071002 4.419664 2.510927 3.277724 2.597922 34 C 4.160416 5.458304 3.789760 4.141826 4.574496 35 H 2.493568 3.970642 2.715179 2.687782 3.793772 36 C 5.021546 5.657919 3.791237 4.481547 3.997257 37 H 4.542902 4.464496 2.729401 3.542081 2.347014 38 C 4.966890 5.969337 4.340038 5.030080 4.813769 39 H 4.709186 6.194271 4.664568 4.878208 5.536922 40 H 6.041930 6.560866 4.628376 5.252921 4.670521 31 32 33 34 35 31 C 0.000000 32 C 1.399760 0.000000 33 C 1.410149 2.409533 0.000000 34 C 2.434885 1.409673 2.772884 0.000000 35 H 2.149066 1.075934 3.390586 2.158299 0.000000 36 C 2.437677 2.775005 1.402615 2.372910 3.850735 37 H 2.159697 3.389757 1.076166 3.848805 4.289373 38 C 2.929612 2.665061 2.447639 1.762939 3.628291 39 H 3.412724 2.167706 3.845422 1.075562 2.499505 40 H 3.349274 3.727502 2.151166 3.201107 4.792380 36 37 38 39 40 36 C 0.000000 37 H 2.151044 0.000000 38 C 1.421502 3.346644 0.000000 39 H 3.334280 4.920760 2.490714 0.000000 40 H 1.075734 2.544525 2.169097 4.042882 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): 0.7181916 0.4773591 0.3320539 Leave Link 202 at Thu Nov 12 13:12:19 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 13:12:19 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= 557.068147101 ECS= 6.389993343 EG= 0.724910990 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.183051434 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 651.6229029425 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 Thu Nov 12 13:12:19 2009, MaxMem= 104857600 cpu: 0.2 (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 Thu Nov 12 13:12:19 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:12:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 13:12:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.182475790172020 DIIS: error= 3.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.182475790172020 IErMin= 1 ErrMin= 3.89D-03 ErrMax= 3.89D-03 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-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=6.82D-04 MaxDP=1.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.179253789952441 Delta-E= -0.003222000220 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.179253789952441 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: -0.598D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.587D+00 0.159D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=5.38D-04 MaxDP=1.00D-02 DE=-3.22D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.178323247064668 Delta-E= -0.000930542888 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.178323247064668 IErMin= 3 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.208D+00-0.712D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.207D+00-0.710D+00 0.150D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=2.73D-03 DE=-9.31D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.178246302707862 Delta-E= -0.000076944357 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.178246302707862 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 7.99D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.122D-01 0.699D-01-0.356D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D-01 0.698D-01-0.355D+00 0.130D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=1.07D-03 DE=-7.69D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.178235016037320 Delta-E= -0.000011286671 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.178235016037320 IErMin= 5 ErrMin= 7.01D-05 ErrMax= 7.01D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 8.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.111D+00-0.132D+00-0.681D+00 0.174D+01 Coeff: -0.362D-01 0.111D+00-0.132D+00-0.681D+00 0.174D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=9.88D-04 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.178229392607591 Delta-E= -0.000005623430 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.178229392607591 IErMin= 6 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.364D-01 0.823D-01 0.343D-01-0.738D+00 0.165D+01 Coeff: 0.104D-01-0.364D-01 0.823D-01 0.343D-01-0.738D+00 0.165D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=5.64D-04 DE=-5.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.178227868876661 Delta-E= -0.000001523731 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.178227868876661 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 8.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.118D-02-0.378D-02 0.437D-01-0.336D-01-0.471D+00 Coeff-Com: 0.146D+01 Coeff: -0.426D-03 0.118D-02-0.378D-02 0.437D-01-0.336D-01-0.471D+00 Coeff: 0.146D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.32D-04 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.178227597389309 Delta-E= -0.000000271487 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.178227597389309 IErMin= 8 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.237D-03-0.216D-02 0.718D-02 0.176D-01-0.491D-01 Coeff-Com: -0.282D+00 0.131D+01 Coeff: -0.201D-04 0.237D-03-0.216D-02 0.718D-02 0.176D-01-0.491D-01 Coeff: -0.282D+00 0.131D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=6.43D-05 DE=-2.71D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.178227565580414 Delta-E= -0.000000031809 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.178227565580414 IErMin= 9 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.775D-03-0.157D-02 0.664D-03 0.195D-02 0.962D-02 Coeff-Com: -0.483D-02-0.337D+00 0.133D+01 Coeff: -0.233D-03 0.775D-03-0.157D-02 0.664D-03 0.195D-02 0.962D-02 Coeff: -0.483D-02-0.337D+00 0.133D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.13D-05 DE=-3.18D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.178227561931635 Delta-E= -0.000000003649 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.178227561931635 IErMin=10 ErrMin= 7.83D-07 ErrMax= 7.83D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.166D-03-0.421D-03 0.809D-03 0.200D-03-0.223D-02 Coeff-Com: 0.221D-03 0.621D-01-0.504D+00 0.144D+01 Coeff: -0.462D-04 0.166D-03-0.421D-03 0.809D-03 0.200D-03-0.223D-02 Coeff: 0.221D-03 0.621D-01-0.504D+00 0.144D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=7.61D-06 DE=-3.65D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.178227561428344 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.178227561428344 IErMin=11 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.542D-04-0.133D-03 0.178D-03-0.381D-03 0.916D-03 Coeff-Com: -0.115D-02-0.162D-01 0.138D+00-0.662D+00 0.154D+01 Coeff: -0.145D-04 0.542D-04-0.133D-03 0.178D-03-0.381D-03 0.916D-03 Coeff: -0.115D-02-0.162D-01 0.138D+00-0.662D+00 0.154D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=3.37D-06 DE=-5.03D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.178227561354447 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.178227561354447 IErMin=12 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 9.02D-13 BMatP= 6.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-05 0.166D-04-0.419D-04 0.155D-03-0.122D-03-0.187D-03 Coeff-Com: 0.322D-03 0.453D-02-0.289D-01 0.167D+00-0.664D+00 0.152D+01 Coeff: -0.512D-05 0.166D-04-0.419D-04 0.155D-03-0.122D-03-0.187D-03 Coeff: 0.322D-03 0.453D-02-0.289D-01 0.167D+00-0.664D+00 0.152D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=1.17D-06 DE=-7.39D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.178227561341600 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.178227561341600 IErMin=13 ErrMin= 4.67D-08 ErrMax= 4.67D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 9.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-05 0.852D-05-0.161D-04-0.356D-05-0.195D-04 0.157D-03 Coeff-Com: -0.202D-03-0.580D-03 0.532D-02-0.234D-01 0.125D+00-0.656D+00 Coeff-Com: 0.155D+01 Coeff: -0.260D-05 0.852D-05-0.161D-04-0.356D-05-0.195D-04 0.157D-03 Coeff: -0.202D-03-0.580D-03 0.532D-02-0.234D-01 0.125D+00-0.656D+00 Coeff: 0.155D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=5.08D-07 DE=-1.28D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.178227561343306 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.178227561341600 IErMin=14 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-06-0.977D-06-0.385D-06 0.201D-04-0.170D-04-0.280D-04 Coeff-Com: 0.534D-04 0.174D-03-0.177D-02 0.758D-02-0.249D-01 0.144D+00 Coeff-Com: -0.661D+00 0.154D+01 Coeff: 0.348D-06-0.977D-06-0.385D-06 0.201D-04-0.170D-04-0.280D-04 Coeff: 0.534D-04 0.174D-03-0.177D-02 0.758D-02-0.249D-01 0.144D+00 Coeff: -0.661D+00 0.154D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.10D-07 DE= 1.71D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.178227561340123 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.65D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.178227561340123 IErMin=15 ErrMin= 3.65D-09 ErrMax= 3.65D-09 EMaxC= 1.00D-01 BMatC= 2.00D-15 BMatP= 2.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-06 0.187D-05-0.357D-05-0.166D-05 0.481D-05 0.937D-05 Coeff-Com: -0.202D-04 0.478D-05 0.382D-04-0.522D-03 0.319D-02-0.217D-01 Coeff-Com: 0.135D+00-0.560D+00 0.144D+01 Coeff: -0.549D-06 0.187D-05-0.357D-05-0.166D-05 0.481D-05 0.937D-05 Coeff: -0.202D-04 0.478D-05 0.382D-04-0.522D-03 0.319D-02-0.217D-01 Coeff: 0.135D+00-0.560D+00 0.144D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=6.16D-08 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.54D-09 MaxDP=6.16D-08 DE=-3.18D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.178227561340 A.U. after 16 cycles Convg = 0.3540D-08 -V/T = 1.0012 KE=-1.434567852975D+02 PE=-1.100668392696D+03 EE= 5.926805026120D+02 Leave Link 502 at Thu Nov 12 13:12:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 13:12:21 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 13:12:22 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.6957581775 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 Thu Nov 12 13:12:23 2009, MaxMem= 104857600 cpu: 0.2 (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 1.850D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:12:24 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:12:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.911408984173 Leave Link 401 at Thu Nov 12 13:12:25 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 Thu Nov 12 13:12:29 2009, MaxMem= 104857600 cpu: 1.5 (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 -0.000647 CU -0.000817 UV -0.000654 TOTAL -230.503406 ITN= 1 MaxIt= 64 E= -230.5012885761 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5042733443 DE=-2.98D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5050602591 DE=-7.87D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5053440830 DE=-2.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5054906682 DE=-1.47D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5055660765 DE=-7.54D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5056099983 DE=-4.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5056355325 DE=-2.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5056510330 DE=-1.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5056604321 DE=-9.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5056662460 DE=-5.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5056698434 DE=-3.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5056720921 DE=-2.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5056735006 DE=-1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5056743887 DE=-8.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5056749509 DE=-5.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5056753088 DE=-3.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5056755381 DE=-2.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5056756859 DE=-1.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5056757819 DE=-9.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5056758448 DE=-6.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5056758865 DE=-4.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5056759143 DE=-2.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5056759330 DE=-1.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5056759459 DE=-1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5056759548 DE=-8.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6133715713 ( 1) 0.8683492 ( 3)-0.2368020 ( 31)-0.1743187 ( 13)-0.1463254 ( 2)-0.1455778 ( 64)-0.1238317 ( 17) 0.1169902 ( 20) 0.0959126 ( 36)-0.0927153 ( 4)-0.0926771 ( 5) 0.0824774 ( 7)-0.0802591 ( 101)-0.0667482 ( 67) 0.0579952 ( 47) 0.0566228 ( 78) 0.0460584 ( 41)-0.0452340 ( 62)-0.0443946 ( 69)-0.0421311 ( 105) 0.0420278 ( 9) 0.0400596 ( 6) 0.0384590 ( 11)-0.0370545 ( 42) 0.0369595 ( 43)-0.0368579 ( 60)-0.0366701 ( 73)-0.0315401 ( 29)-0.0303459 ( 142) 0.0289070 ( 24) 0.0277604 ( 57) 0.0248594 ( 48) 0.0245921 ( 21) 0.0240785 ( 171) 0.0238166 ( 10) 0.0233678 ( 45)-0.0233439 ( 14)-0.0231931 ( 135) 0.0231929 ( 58)-0.0227962 ( 23)-0.0227887 ( 88) 0.0225278 ( 15) 0.0217343 ( 84) 0.0215998 ( 30) 0.0202328 ( 160) 0.0187628 ( 19) 0.0176781 ( 93) 0.0168686 ( 116)-0.0161462 ( 8) 0.0158459 ( 18)-0.0158395 ( ( 2) EIGENVALUE -230.5056759610 ( 4) 0.7515893 ( 5)-0.3122754 ( 6) 0.2704907 ( 7) 0.1678712 ( 24)-0.1335091 ( 22)-0.1245617 ( 21)-0.1203165 ( 20)-0.1169237 ( 9) 0.1142758 ( 47)-0.1097011 ( 13)-0.1082516 ( 1) 0.1051028 ( 19)-0.0924110 ( 2) 0.0921008 ( 49) 0.0845081 ( 37) 0.0814149 ( 45) 0.0798079 ( 16)-0.0741038 ( 70)-0.0687855 ( 71) 0.0686364 ( 52)-0.0622301 ( 106)-0.0605760 ( 76) 0.0577380 ( 3)-0.0573199 ( 99)-0.0556467 ( 113)-0.0555534 ( 36)-0.0549650 ( 17) 0.0544719 ( 44)-0.0540413 ( 137)-0.0513470 ( 25)-0.0495864 ( 26) 0.0472644 ( 61)-0.0453253 ( 18) 0.0402394 ( 72) 0.0381014 ( 58) 0.0380499 ( 56)-0.0379592 ( 38) 0.0376284 ( 39)-0.0368235 ( 103) 0.0350773 ( 112) 0.0347055 ( 11)-0.0329776 ( 15)-0.0318312 ( 35) 0.0313588 ( 42) 0.0308603 ( 108) 0.0306908 ( 30) 0.0293213 ( 33) 0.0287204 ( 123)-0.0260688 ( 125)-0.0255269 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188132D+01 2 0.335937D-02 0.115584D+01 3 0.252624D-01 0.416794D-02 0.161213D+01 4 -0.493251D-01 -0.269687D+00 0.295793D+00 0.923580D+00 5 -0.473741D-01 0.638520D-01 -0.271988D+00 0.568972D-01 0.316325D+00 6 -0.142313D-01 -0.619842D-01 -0.553094D-01 -0.151734D-01 -0.528276D-02 6 6 0.110799D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193287D+01 2 -0.336017D-02 0.181900D+01 3 -0.252622D-01 -0.416702D-02 0.177067D+01 4 0.493251D-01 0.269686D+00 -0.295792D+00 0.243502D+00 5 0.473738D-01 -0.638515D-01 0.271990D+00 -0.568974D-01 0.169135D+00 6 0.142312D-01 0.619844D-01 0.553097D-01 0.151732D-01 0.528217D-02 6 6 0.648210D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190709D+01 2 -0.395404D-06 0.148742D+01 3 0.642065D-07 0.458911D-06 0.169140D+01 4 -0.585993D-08 -0.613298D-06 0.708686D-06 0.583541D+00 5 -0.125995D-06 0.262220D-06 0.562012D-06 -0.104729D-06 0.242730D+00 6 -0.194356D-07 0.904172D-07 0.124926D-06 -0.869556D-07 -0.294204D-06 6 6 0.878102D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:19:12 2009, MaxMem= 104857600 cpu: 400.9 (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 Thu Nov 12 13:19:12 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 Thu Nov 12 13:19:13 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= -0.1076956 Derivative Coupling -0.0020821621 0.0039307978 0.0022607975 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007836182 0.0014195126 0.0004697059 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0206118121 0.0622718025 0.0213015742 -0.0388910503 -0.0377823730 -0.0408441602 0.0662055632 -0.0221884119 0.0290824387 0.0465542850 -0.0158477364 0.0339786378 -0.0017741466 -0.0012616376 0.0022062871 -0.0436406850 -0.0424028024 -0.0528043088 0.0055282792 0.0037051135 -0.0095628131 -0.0061017419 0.0505288921 0.0105273741 -0.0029915476 0.0026120002 -0.0012360727 -0.0014113636 -0.0049851573 0.0046205394 Unscaled Gradient Difference -0.0016581749 0.0056338326 -0.0002118531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008648449 0.0002596445 0.0026433197 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0298388135 0.0580400286 -0.0034373028 -0.0532174066 -0.0403507929 -0.0491098289 0.0359958352 -0.0263685634 0.0112553125 0.0703480124 -0.0103608752 0.0263679087 -0.0050274929 -0.0037561029 0.0096691726 -0.0021634702 -0.0211294410 -0.0643131511 -0.0003734354 -0.0000836662 -0.0006085749 -0.0254336469 0.0224990370 0.0859889632 0.0105551275 0.0017423971 -0.0122196794 0.0016783101 0.0138745017 -0.0060242865 Gradient of iOther State -0.0270557015 -0.0387544062 0.0090225476 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0030718586 -0.0005195260 -0.0057356754 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0179072397 -0.0386456467 0.0139622838 0.0234491425 0.0280014974 0.0202424410 -0.0403186936 0.0127403176 -0.0217552774 -0.0429494495 -0.0740520914 0.0494852127 0.0055168013 0.0047658934 -0.0112074653 0.0166469794 -0.0175871160 0.0419591168 0.0046159988 0.0033184385 -0.0077059964 0.0505494023 0.1461925853 -0.1063242879 -0.0021530449 -0.0037359045 0.0088977622 -0.0031368159 -0.0217240414 0.0091593383 Gradient of iVec State. -0.0287138764 -0.0331205736 0.0088106945 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0039367034 -0.0002598814 -0.0030923557 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0119315737 0.0193943819 0.0105249810 -0.0297682641 -0.0123492955 -0.0288673879 -0.0043228585 -0.0136282458 -0.0104999649 0.0273985630 -0.0844129667 0.0758531214 0.0004893085 0.0010097905 -0.0015382927 0.0144835092 -0.0387165570 -0.0223540343 0.0042425633 0.0032347723 -0.0083145713 0.0251157554 0.1686916223 -0.0203353247 0.0084020826 -0.0019935073 -0.0033219172 -0.0014585058 -0.0078495397 0.0031350518 The angle between DerCp and UGrDif has cos= 0.788 and it is: 0.663 rad or : 38.00 degrees. The length**2 of DerCp is:0.0281 and GrDif is:0.0328 But the length of DerCp is:0.1676 and GrDif is:0.1812 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1676) and UGrDif(L=0.1812) is 38.00 degs Angle of Force (L=0.2246) and UGrDif(L=0.1812) is 70.92 degs Angle of Force (L=0.2246) and DerCp (L=0.1676) is 58.23 degs Projected Gradient of iVec State. -0.0272115840 -0.0352356322 0.0065999444 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0034406706 -0.0015348769 -0.0027776684 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009263981 -0.0231017841 -0.0107201250 -0.0081152494 0.0119552977 -0.0041741641 -0.0569086147 -0.0001244353 -0.0349119826 0.0033926679 -0.0723278678 0.0511381058 0.0007282996 0.0011276309 -0.0008513167 0.0553571772 -0.0044824620 0.0093329808 -0.0011216876 -0.0003124201 0.0006031774 0.0235924445 0.1271251074 -0.0055793317 0.0142867123 -0.0039753516 -0.0056660312 0.0003669030 0.0008867940 -0.0029935887 Projected Ivec Gradient: RMS= 0.01718 MAX= 0.12713 Leave Link 1003 at Thu Nov 12 13:20:53 2009, MaxMem= 104857600 cpu: 96.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.168691622 RMS 0.020502053 Leave Link 716 at Thu Nov 12 13:20:53 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 13:20:58 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.765684795 ECS= 2.109812484 EG= 0.211505086 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.087002365 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 118.3714242001 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 Thu Nov 12 13:21:04 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 Thu Nov 12 13:21:05 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:21:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 13:21:05 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= 0.209869457580183 DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.209869457580183 IErMin= 1 ErrMin= 3.84D-03 ErrMax= 3.84D-03 EMaxC= 1.00D-01 BMatC= 6.60D-04 BMatP= 6.60D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.90D-03 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.206998888143431 Delta-E= -0.002870569437 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.206998888143431 IErMin= 2 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 6.60D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: -0.641D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.629D+00 0.163D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=1.01D-02 DE=-2.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.206114626042506 Delta-E= -0.000884262101 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.206114626042506 IErMin= 3 ErrMin= 2.92D-04 ErrMax= 2.92D-04 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.249D+00-0.791D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D+00-0.788D+00 0.154D+01 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=5.16D-04 MaxDP=2.49D-03 DE=-8.84D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.206045130206377 Delta-E= -0.000069495836 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.206045130206377 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 7.55D-07 BMatP= 6.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.801D-01 0.276D+00-0.714D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.800D-01 0.276D+00-0.713D+00 0.152D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=1.21D-03 DE=-6.95D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.206034127078496 Delta-E= -0.000011003128 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.206034127078496 IErMin= 5 ErrMin= 6.42D-05 ErrMax= 6.42D-05 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 7.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-02 0.157D-01 0.809D-01-0.989D+00 0.190D+01 Coeff: -0.929D-02 0.157D-01 0.809D-01-0.989D+00 0.190D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=1.05D-03 DE=-1.10D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.206029426309712 Delta-E= -0.000004700769 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.206029426309712 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.514D-01 0.543D-01 0.478D+00-0.148D+01 0.198D+01 Coeff: 0.177D-01-0.514D-01 0.543D-01 0.478D+00-0.148D+01 0.198D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=8.71D-05 MaxDP=4.87D-04 DE=-4.70D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.206028603637989 Delta-E= -0.000000822672 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.206028603637989 IErMin= 7 ErrMin= 5.65D-06 ErrMax= 5.65D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-02 0.225D-01-0.302D-01-0.144D+00 0.537D+00-0.983D+00 Coeff-Com: 0.161D+01 Coeff: -0.750D-02 0.225D-01-0.302D-01-0.144D+00 0.537D+00-0.983D+00 Coeff: 0.161D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=9.75D-05 DE=-8.23D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.206028548966259 Delta-E= -0.000000054672 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.206028548966259 IErMin= 8 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.527D-02 0.689D-02 0.367D-01-0.139D+00 0.285D+00 Coeff-Com: -0.723D+00 0.154D+01 Coeff: 0.176D-02-0.527D-02 0.689D-02 0.367D-01-0.139D+00 0.285D+00 Coeff: -0.723D+00 0.154D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=2.74D-05 DE=-5.47D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.206028544703273 Delta-E= -0.000000004263 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.206028544703273 IErMin= 9 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-03 0.202D-02-0.312D-02-0.966D-02 0.442D-01-0.997D-01 Coeff-Com: 0.278D+00-0.792D+00 0.158D+01 Coeff: -0.654D-03 0.202D-02-0.312D-02-0.966D-02 0.442D-01-0.997D-01 Coeff: 0.278D+00-0.792D+00 0.158D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=7.78D-06 DE=-4.26D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.206028544415446 Delta-E= -0.000000000288 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.206028544415446 IErMin=10 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.411D-03 0.649D-03 0.217D-02-0.106D-01 0.265D-01 Coeff-Com: -0.809D-01 0.257D+00-0.671D+00 0.148D+01 Coeff: 0.130D-03-0.411D-03 0.649D-03 0.217D-02-0.106D-01 0.265D-01 Coeff: -0.809D-01 0.257D+00-0.671D+00 0.148D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.55D-06 DE=-2.88D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.206028544398635 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.206028544398635 IErMin=11 ErrMin= 7.49D-08 ErrMax= 7.49D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-04 0.120D-03-0.215D-03-0.377D-03 0.263D-02-0.776D-02 Coeff-Com: 0.257D-01-0.893D-01 0.266D+00-0.910D+00 0.171D+01 Coeff: -0.364D-04 0.120D-03-0.215D-03-0.377D-03 0.263D-02-0.776D-02 Coeff: 0.257D-01-0.893D-01 0.266D+00-0.910D+00 0.171D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=8.34D-07 DE=-1.68D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.206028544395963 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.206028544395963 IErMin=12 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 2.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-05-0.640D-05 0.211D-04-0.287D-04-0.200D-03 0.126D-02 Coeff-Com: -0.538D-02 0.230D-01-0.796D-01 0.360D+00-0.959D+00 0.166D+01 Coeff: 0.103D-05-0.640D-05 0.211D-04-0.287D-04-0.200D-03 0.126D-02 Coeff: -0.538D-02 0.230D-01-0.796D-01 0.360D+00-0.959D+00 0.166D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=2.53D-07 DE=-2.67D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.206028544395593 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.206028544395593 IErMin=13 ErrMin= 5.66D-09 ErrMax= 5.66D-09 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 2.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05-0.442D-05 0.521D-05 0.250D-04-0.903D-04 0.866D-04 Coeff-Com: -0.873D-04-0.115D-02 0.742D-02-0.640D-01 0.241D+00-0.752D+00 Coeff-Com: 0.157D+01 Coeff: 0.162D-05-0.442D-05 0.521D-05 0.250D-04-0.903D-04 0.866D-04 Coeff: -0.873D-04-0.115D-02 0.742D-02-0.640D-01 0.241D+00-0.752D+00 Coeff: 0.157D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=8.81D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.206028544395579 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.08D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.206028544395579 IErMin=14 ErrMin= 1.08D-09 ErrMax= 1.08D-09 EMaxC= 1.00D-01 BMatC= 1.26D-16 BMatP= 2.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.399D-05-0.560D-05-0.191D-04 0.882D-04-0.170D-03 Coeff-Com: 0.481D-03-0.104D-02 0.129D-02 0.121D-01-0.686D-01 0.300D+00 Coeff-Com: -0.838D+00 0.159D+01 Coeff: -0.135D-05 0.399D-05-0.560D-05-0.191D-04 0.882D-04-0.170D-03 Coeff: 0.481D-03-0.104D-02 0.129D-02 0.121D-01-0.686D-01 0.300D+00 Coeff: -0.838D+00 0.159D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=1.55D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=2.32D-09 MaxDP=1.55D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.206028544396 A.U. after 15 cycles Convg = 0.2325D-08 -V/T = 1.0042 KE=-4.929314215240D+01 PE=-1.667349787801D+02 EE= 9.786272527685D+01 Leave Link 502 at Thu Nov 12 13:21:06 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 Thu Nov 12 13:21:06 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.206028544396 ONIOM: gridpoint 2 method: high system: model energy: -230.505675960968 ONIOM: gridpoint 3 method: low system: real energy: 0.178227561340 ONIOM: extrapolated energy = -230.533476944024 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=0.1681) and UGrDif(L=0.1814) is 37.67 degs Angle of Force (L=0.2146) and UGrDif(L=0.1814) is 69.15 degs Angle of Force (L=0.2146) and DerCp (L=0.1681) is 57.07 degs Conical Intersection: SCoef= 1.18746370 EDif= -0.10769561 (' Scaled Projected Gradient of iVec State. ') -0.0211445997 -0.0207187323 0.0046947753 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0032329029 -0.0008404408 0.0001802002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0371785655 0.0459303917 -0.0133654085 -0.0706903059 -0.0359531357 -0.0621956288 -0.0123587667 -0.0312923085 -0.0205146953 0.0858398186 -0.0849720010 0.0829625850 -0.0050772905 -0.0032062382 0.0102471075 0.0504683048 -0.0308304690 -0.0666124999 -0.0012373496 -0.0002008150 -0.0006207746 -0.0136825751 0.1475779777 0.0944038703 0.0261009795 -0.0018519390 -0.0196054262 0.0021932531 0.0163577102 -0.0095741052 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:21:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021144600 0.020718732 -0.004694775 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 0.003232903 0.000840441 -0.000180200 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.037178566 -0.045930392 0.013365408 32 6 0.070690306 0.035953136 0.062195629 33 6 0.012358767 0.031292309 0.020514695 34 6 -0.085839819 0.084972001 -0.082962585 35 1 0.005077290 0.003206238 -0.010247108 36 6 -0.050468305 0.030830469 0.066612500 37 1 0.001237350 0.000200815 0.000620775 38 6 0.013682575 -0.147577978 -0.094403870 39 1 -0.026100979 0.001851939 0.019605426 40 1 -0.002193253 -0.016357710 0.009574105 ------------------------------------------------------------------- Cartesian Forces: Max 0.147577978 RMS 0.025519912 Leave Link 716 at Thu Nov 12 13:21:08 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102223014 RMS 0.013262694 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 --- -0.88426 0.00202 0.00357 0.00524 0.00526 Eigenvalues --- 0.00541 0.00583 0.00766 0.00919 0.01088 Eigenvalues --- 0.01718 0.01827 0.01882 0.02009 0.02101 Eigenvalues --- 0.02182 0.02595 0.03017 0.03526 0.03626 Eigenvalues --- 0.03696 0.03708 0.03823 0.04179 0.04245 Eigenvalues --- 0.04397 0.04805 0.04861 0.04915 0.04958 Eigenvalues --- 0.04977 0.04988 0.05153 0.05281 0.05716 Eigenvalues --- 0.06028 0.06538 0.06899 0.07400 0.08042 Eigenvalues --- 0.08220 0.08222 0.08270 0.08290 0.08454 Eigenvalues --- 0.08458 0.08601 0.08602 0.08748 0.09546 Eigenvalues --- 0.09839 0.10754 0.11761 0.12114 0.12152 Eigenvalues --- 0.12207 0.12256 0.12323 0.12605 0.13820 Eigenvalues --- 0.14232 0.14719 0.15512 0.15989 0.15996 Eigenvalues --- 0.16124 0.18583 0.19970 0.20677 0.21743 Eigenvalues --- 0.21906 0.21927 0.21939 0.23202 0.23993 Eigenvalues --- 0.25031 0.29769 0.29857 0.29944 0.30328 Eigenvalues --- 0.30399 0.30577 0.30638 0.30664 0.30764 Eigenvalues --- 0.31089 0.31090 0.31093 0.31094 0.31163 Eigenvalues --- 0.31163 0.31311 0.31311 0.31321 0.31322 Eigenvalues --- 0.31343 0.31343 0.31373 0.31374 0.31383 Eigenvalues --- 0.31383 0.31400 0.31401 0.31415 0.31416 Eigenvalues --- 0.35010 0.36465 0.36482 0.36487 0.36489 Eigenvalues --- 0.40115 0.41586 0.44479 0.450641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is -8.84D-01 should be greater than 0.000000 Eigenvector: R40 R33 R34 A78 D106 1 0.49832 0.38643 0.31799 0.27093 0.19533 D108 D115 D111 D15 D11 1 0.18909 -0.17746 0.15943 -0.15316 -0.14939 Angle between quadratic step and forces= 58.78 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)= 0.02834468 RMS(Int)= 0.00069199 Iteration 2 RMS(Cart)= 0.00076063 RMS(Int)= 0.00016721 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00016721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12401 -0.00004 0.00000 -0.00003 -0.00003 2.12399 R2 2.12544 0.00002 0.00000 0.00001 0.00001 2.12545 R3 2.87843 -0.00002 0.00000 0.00049 0.00053 2.87896 R4 2.98254 -0.02788 0.00000 -0.01540 -0.01534 2.96720 R5 2.12064 0.00001 0.00000 0.00001 0.00001 2.12065 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86943 0.00055 0.00000 0.00001 -0.00001 2.86942 R8 2.12104 0.00003 0.00000 0.00001 0.00001 2.12105 R9 2.11955 0.00001 0.00000 0.00000 0.00000 2.11955 R10 2.86405 0.00287 0.00000 -0.00037 -0.00042 2.86363 R11 2.12533 -0.00003 0.00000 -0.00001 -0.00001 2.12532 R12 2.11987 -0.00003 0.00000 -0.00001 -0.00001 2.11986 R13 2.86526 0.00049 0.00000 -0.00016 -0.00019 2.86508 R14 2.11927 -0.00002 0.00000 -0.00001 -0.00001 2.11926 R15 2.12008 0.00008 0.00000 0.00004 0.00004 2.12011 R16 2.87005 0.00295 0.00000 -0.00059 -0.00066 2.86938 R17 2.11927 0.00002 0.00000 0.00001 0.00001 2.11929 R18 2.12002 -0.00008 0.00000 -0.00004 -0.00004 2.11999 R19 2.86484 0.00018 0.00000 -0.00067 -0.00072 2.86412 R20 2.12536 0.00002 0.00000 0.00001 0.00001 2.12537 R21 2.11990 0.00003 0.00000 0.00002 0.00002 2.11991 R22 2.86400 0.00309 0.00000 -0.00045 -0.00052 2.86349 R23 2.11955 -0.00001 0.00000 0.00000 0.00000 2.11954 R24 2.12102 -0.00002 0.00000 -0.00001 -0.00001 2.12101 R25 2.86886 -0.00014 0.00000 -0.00073 -0.00078 2.86808 R26 2.12062 -0.00001 0.00000 0.00000 0.00000 2.12062 R27 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R28 2.87807 -0.00010 0.00000 0.00003 0.00004 2.87811 R29 2.12541 -0.00002 0.00000 -0.00001 -0.00001 2.12540 R30 2.12403 0.00005 0.00000 0.00002 0.00002 2.12405 R31 2.78682 0.00030 0.00000 0.00215 0.00222 2.78905 R32 2.64516 -0.02662 0.00000 -0.00653 -0.00638 2.63878 R33 2.66479 0.03195 0.00000 0.02190 0.02199 2.68678 R34 2.66390 0.10078 0.00000 0.03787 0.03799 2.70189 R35 2.03322 -0.00019 0.00000 0.00004 0.00004 2.03326 R36 2.65056 0.05461 0.00000 0.01796 0.01790 2.66846 R37 2.03366 0.00068 0.00000 0.00044 0.00044 2.03410 R38 3.33147 -0.08692 0.00000 -0.09125 -0.09107 3.24041 R39 2.03252 -0.00332 0.00000 -0.00072 -0.00072 2.03180 R40 2.68625 0.10222 0.00000 0.04783 0.04749 2.73374 R41 2.03284 -0.00190 0.00000 -0.00022 -0.00022 2.03263 A1 1.86623 -0.00034 0.00000 -0.00080 -0.00076 1.86547 A2 1.89879 0.00130 0.00000 -0.00047 -0.00055 1.89824 A3 2.11831 -0.00152 0.00000 0.00003 0.00002 2.11833 A4 1.89027 0.00021 0.00000 -0.00092 -0.00101 1.88927 A5 2.14275 0.00237 0.00000 -0.00180 -0.00188 2.14086 A6 1.47646 -0.00214 0.00000 0.00549 0.00572 1.48218 A7 1.90395 0.00048 0.00000 0.00128 0.00126 1.90520 A8 1.87796 -0.00182 0.00000 -0.00240 -0.00242 1.87553 A9 1.99077 0.00234 0.00000 0.00269 0.00276 1.99353 A10 1.87002 0.00035 0.00000 -0.00047 -0.00046 1.86956 A11 1.91485 -0.00241 0.00000 0.00095 0.00095 1.91580 A12 1.90225 0.00099 0.00000 -0.00231 -0.00236 1.89989 A13 1.91179 0.00048 0.00000 0.00094 0.00092 1.91271 A14 1.90913 0.00025 0.00000 -0.00132 -0.00133 1.90780 A15 1.95425 -0.00124 0.00000 0.00084 0.00090 1.95515 A16 1.87075 -0.00020 0.00000 -0.00015 -0.00014 1.87061 A17 1.91331 0.00149 0.00000 0.00138 0.00136 1.91467 A18 1.90270 -0.00074 0.00000 -0.00175 -0.00177 1.90093 A19 1.89633 0.00103 0.00000 0.00072 0.00073 1.89706 A20 1.90995 -0.00164 0.00000 -0.00053 -0.00049 1.90946 A21 1.97036 0.00106 0.00000 -0.00028 -0.00035 1.97001 A22 1.86562 0.00018 0.00000 0.00009 0.00008 1.86570 A23 1.91014 -0.00018 0.00000 0.00079 0.00080 1.91094 A24 1.90850 -0.00049 0.00000 -0.00076 -0.00073 1.90777 A25 1.90939 -0.00189 0.00000 0.00026 0.00030 1.90970 A26 1.92349 -0.00210 0.00000 0.00022 0.00024 1.92372 A27 1.94619 0.00681 0.00000 -0.00089 -0.00098 1.94521 A28 1.86702 0.00104 0.00000 0.00006 0.00005 1.86706 A29 1.90864 -0.00338 0.00000 -0.00001 0.00003 1.90868 A30 1.90737 -0.00075 0.00000 0.00039 0.00041 1.90777 A31 1.90921 -0.00330 0.00000 0.00063 0.00070 1.90991 A32 1.90697 -0.00051 0.00000 -0.00008 -0.00003 1.90693 A33 1.94606 0.00633 0.00000 -0.00110 -0.00129 1.94477 A34 1.86711 0.00101 0.00000 0.00018 0.00015 1.86726 A35 1.90946 -0.00188 0.00000 0.00034 0.00042 1.90987 A36 1.92331 -0.00190 0.00000 0.00009 0.00013 1.92344 A37 1.90966 -0.00043 0.00000 0.00015 0.00013 1.90979 A38 1.90892 -0.00096 0.00000 -0.00016 -0.00014 1.90878 A39 1.97067 0.00244 0.00000 0.00023 0.00023 1.97090 A40 1.86550 0.00034 0.00000 -0.00009 -0.00009 1.86541 A41 1.89553 0.00062 0.00000 -0.00033 -0.00033 1.89520 A42 1.91057 -0.00212 0.00000 0.00017 0.00018 1.91075 A43 1.90396 -0.00008 0.00000 -0.00013 -0.00012 1.90384 A44 1.91301 0.00248 0.00000 0.00100 0.00103 1.91404 A45 1.95209 -0.00405 0.00000 -0.00199 -0.00206 1.95003 A46 1.87112 -0.00061 0.00000 0.00034 0.00033 1.87145 A47 1.90989 0.00088 0.00000 -0.00023 -0.00019 1.90969 A48 1.91198 0.00152 0.00000 0.00110 0.00110 1.91308 A49 1.91309 -0.00387 0.00000 -0.00125 -0.00123 1.91185 A50 1.90428 0.00100 0.00000 0.00030 0.00030 1.90459 A51 1.99064 0.00506 0.00000 0.00242 0.00238 1.99302 A52 1.87011 0.00076 0.00000 -0.00040 -0.00041 1.86970 A53 1.90221 -0.00028 0.00000 -0.00083 -0.00081 1.90140 A54 1.87956 -0.00285 0.00000 -0.00037 -0.00037 1.87919 A55 1.88837 -0.00227 0.00000 -0.00302 -0.00305 1.88532 A56 1.90034 0.00298 0.00000 0.00157 0.00151 1.90185 A57 1.97240 -0.00118 0.00000 0.00329 0.00345 1.97585 A58 1.86647 -0.00016 0.00000 -0.00053 -0.00051 1.86597 A59 1.91121 0.00282 0.00000 -0.00128 -0.00133 1.90988 A60 1.92178 -0.00214 0.00000 -0.00027 -0.00033 1.92145 A61 2.10999 0.01357 0.00000 0.00788 0.00781 2.11780 A62 2.11165 0.01073 0.00000 0.00952 0.00938 2.12103 A63 2.06082 -0.02423 0.00000 -0.01678 -0.01670 2.04412 A64 2.09702 0.01181 0.00000 -0.00097 -0.00086 2.09616 A65 2.09266 -0.00453 0.00000 0.00036 0.00020 2.09286 A66 2.09315 -0.00731 0.00000 0.00117 0.00100 2.09415 A67 2.09689 0.00123 0.00000 -0.00106 -0.00103 2.09586 A68 2.09443 -0.00176 0.00000 -0.00123 -0.00126 2.09317 A69 2.09137 0.00064 0.00000 0.00252 0.00250 2.09387 A70 1.98655 0.02310 0.00000 0.00815 0.00736 1.99391 A71 2.10921 -0.00130 0.00000 0.02382 0.02304 2.13226 A72 2.10745 -0.02042 0.00000 -0.00222 -0.00354 2.10391 A73 2.09704 0.00263 0.00000 -0.00459 -0.00494 2.09209 A74 2.09215 -0.00201 0.00000 0.00057 0.00052 2.09267 A75 2.09362 -0.00060 0.00000 0.00485 0.00479 2.09841 A76 1.66466 0.01838 0.00000 0.01796 0.01790 1.68256 A77 1.98183 0.00537 0.00000 0.01124 0.01139 1.99322 A78 1.67114 -0.02946 0.00000 -0.00919 -0.00931 1.66183 D1 2.97565 -0.00018 0.00000 0.00608 0.00605 2.98170 D2 0.95258 0.00014 0.00000 0.00727 0.00725 0.95983 D3 -1.15984 -0.00131 0.00000 0.01019 0.01020 -1.14964 D4 0.95314 -0.00059 0.00000 0.00777 0.00779 0.96093 D5 -1.06993 -0.00026 0.00000 0.00896 0.00898 -1.06095 D6 3.10083 -0.00172 0.00000 0.01188 0.01194 3.11277 D7 -1.18972 -0.00240 0.00000 0.00794 0.00798 -1.18175 D8 3.07040 -0.00208 0.00000 0.00913 0.00917 3.07957 D9 0.95797 -0.00353 0.00000 0.01205 0.01213 0.97009 D10 -0.61123 -0.01230 0.00000 0.00141 0.00150 -0.60974 D11 -2.33340 0.01095 0.00000 0.00155 0.00155 -2.33185 D12 1.88357 -0.01150 0.00000 -0.00364 -0.00364 1.87993 D13 0.16140 0.01175 0.00000 -0.00350 -0.00359 0.15781 D14 -2.50912 -0.01236 0.00000 -0.00140 -0.00136 -2.51049 D15 2.05190 0.01089 0.00000 -0.00125 -0.00131 2.05058 D16 0.41127 -0.00067 0.00000 -0.01322 -0.01324 0.39803 D17 2.45695 -0.00049 0.00000 -0.01363 -0.01366 2.44329 D18 -1.71510 -0.00206 0.00000 -0.01619 -0.01621 -1.73131 D19 2.55302 -0.00021 0.00000 -0.00891 -0.00889 2.54414 D20 -1.68448 -0.00003 0.00000 -0.00931 -0.00931 -1.69379 D21 0.42665 -0.00160 0.00000 -0.01187 -0.01186 0.41479 D22 -1.68759 -0.00059 0.00000 -0.01027 -0.01027 -1.69786 D23 0.35808 -0.00041 0.00000 -0.01068 -0.01068 0.34740 D24 2.46922 -0.00198 0.00000 -0.01324 -0.01324 2.45598 D25 0.88895 0.00030 0.00000 0.00571 0.00571 0.89466 D26 -1.14222 0.00042 0.00000 0.00549 0.00549 -1.13674 D27 3.01116 0.00150 0.00000 0.00703 0.00701 3.01817 D28 -1.23656 -0.00051 0.00000 0.00299 0.00299 -1.23357 D29 3.01546 -0.00040 0.00000 0.00277 0.00276 3.01822 D30 0.88565 0.00069 0.00000 0.00431 0.00429 0.88994 D31 3.00380 -0.00069 0.00000 0.00340 0.00341 3.00721 D32 0.97263 -0.00058 0.00000 0.00318 0.00319 0.97582 D33 -1.15717 0.00051 0.00000 0.00472 0.00471 -1.15246 D34 1.54909 -0.00229 0.00000 -0.00353 -0.00351 1.54558 D35 -0.49903 -0.00119 0.00000 -0.00390 -0.00389 -0.50291 D36 -2.62055 -0.00338 0.00000 -0.00395 -0.00390 -2.62445 D37 -2.61971 -0.00039 0.00000 -0.00224 -0.00225 -2.62195 D38 1.61537 0.00071 0.00000 -0.00261 -0.00262 1.61274 D39 -0.50616 -0.00148 0.00000 -0.00266 -0.00264 -0.50880 D40 -0.58153 -0.00056 0.00000 -0.00212 -0.00211 -0.58365 D41 -2.62965 0.00054 0.00000 -0.00249 -0.00249 -2.63214 D42 1.53201 -0.00165 0.00000 -0.00254 -0.00251 1.52950 D43 -2.74754 0.00068 0.00000 -0.00041 -0.00045 -2.74799 D44 -0.70898 -0.00027 0.00000 0.00012 0.00011 -0.70888 D45 1.42128 0.00115 0.00000 -0.00055 -0.00061 1.42068 D46 -0.63356 0.00045 0.00000 -0.00067 -0.00068 -0.63425 D47 1.40500 -0.00051 0.00000 -0.00014 -0.00013 1.40487 D48 -2.74792 0.00092 0.00000 -0.00081 -0.00084 -2.74876 D49 1.40479 -0.00065 0.00000 -0.00037 -0.00038 1.40442 D50 -2.83983 -0.00161 0.00000 0.00015 0.00018 -2.83965 D51 -0.70957 -0.00018 0.00000 -0.00052 -0.00053 -0.71010 D52 -0.50252 -0.00148 0.00000 0.00410 0.00411 -0.49841 D53 1.53548 -0.00185 0.00000 0.00399 0.00400 1.53948 D54 -2.61577 -0.00360 0.00000 0.00425 0.00429 -2.61148 D55 -2.61673 -0.00018 0.00000 0.00378 0.00379 -2.61294 D56 -0.57873 -0.00056 0.00000 0.00368 0.00368 -0.57505 D57 1.55320 -0.00230 0.00000 0.00394 0.00397 1.55717 D58 1.61828 0.00083 0.00000 0.00331 0.00329 1.62157 D59 -2.62690 0.00045 0.00000 0.00320 0.00318 -2.62372 D60 -0.49497 -0.00129 0.00000 0.00347 0.00347 -0.49150 D61 -1.15756 0.00038 0.00000 0.00299 0.00295 -1.15460 D62 0.88628 0.00101 0.00000 0.00390 0.00387 0.89015 D63 3.01037 0.00195 0.00000 0.00466 0.00461 3.01498 D64 3.00437 -0.00111 0.00000 0.00288 0.00287 3.00724 D65 -1.23498 -0.00048 0.00000 0.00378 0.00379 -1.23119 D66 0.88911 0.00046 0.00000 0.00455 0.00452 0.89364 D67 0.97345 -0.00071 0.00000 0.00307 0.00306 0.97651 D68 3.01728 -0.00007 0.00000 0.00398 0.00398 3.02126 D69 -1.14181 0.00086 0.00000 0.00474 0.00472 -1.13709 D70 0.43478 -0.00189 0.00000 -0.00298 -0.00298 0.43180 D71 2.47762 -0.00262 0.00000 -0.00401 -0.00400 2.47362 D72 -1.70327 -0.00218 0.00000 -0.00266 -0.00267 -1.70594 D73 -1.67704 0.00025 0.00000 -0.00136 -0.00136 -1.67840 D74 0.36580 -0.00047 0.00000 -0.00238 -0.00238 0.36342 D75 2.46809 -0.00003 0.00000 -0.00104 -0.00105 2.46704 D76 2.55947 -0.00040 0.00000 -0.00228 -0.00229 2.55719 D77 -1.68087 -0.00112 0.00000 -0.00330 -0.00331 -1.68418 D78 0.42142 -0.00068 0.00000 -0.00195 -0.00197 0.41945 D79 3.08415 -0.00298 0.00000 -0.00984 -0.00982 3.07433 D80 -1.17644 -0.00281 0.00000 -0.01126 -0.01126 -1.18770 D81 0.96483 -0.00420 0.00000 -0.00823 -0.00822 0.95661 D82 0.94015 -0.00127 0.00000 -0.00927 -0.00926 0.93089 D83 2.96275 -0.00110 0.00000 -0.01069 -0.01070 2.95205 D84 -1.17916 -0.00249 0.00000 -0.00767 -0.00766 -1.18683 D85 -1.08298 -0.00049 0.00000 -0.00817 -0.00816 -1.09114 D86 0.93962 -0.00032 0.00000 -0.00959 -0.00960 0.93002 D87 3.08089 -0.00171 0.00000 -0.00656 -0.00656 3.07433 D88 1.12909 -0.00309 0.00000 -0.01159 -0.01144 1.11765 D89 -1.97082 -0.00471 0.00000 -0.02901 -0.02914 -1.99995 D90 -0.97727 -0.00140 0.00000 -0.00903 -0.00890 -0.98618 D91 2.20600 -0.00302 0.00000 -0.02645 -0.02660 2.17940 D92 -3.02481 -0.00162 0.00000 -0.00746 -0.00730 -3.03211 D93 0.15847 -0.00325 0.00000 -0.02489 -0.02500 0.13347 D94 -3.03245 0.00940 0.00000 -0.02365 -0.02328 -3.05573 D95 0.08039 0.00818 0.00000 -0.00100 -0.00060 0.07979 D96 0.06864 0.01176 0.00000 -0.00613 -0.00575 0.06289 D97 -3.10171 0.01054 0.00000 0.01652 0.01693 -3.08478 D98 3.02307 0.00431 0.00000 0.00303 0.00342 3.02648 D99 -0.08441 0.00077 0.00000 -0.00494 -0.00473 -0.08914 D100 -0.07799 0.00188 0.00000 -0.01447 -0.01411 -0.09209 D101 3.09773 -0.00166 0.00000 -0.02244 -0.02226 3.07547 D102 0.48020 0.01910 0.00000 0.04579 0.04596 0.52616 D103 -3.07751 0.01786 0.00000 0.11818 0.11891 -2.95860 D104 -2.63263 0.02028 0.00000 0.02315 0.02328 -2.60935 D105 0.09285 0.01903 0.00000 0.09554 0.09622 0.18907 D106 -0.64564 -0.00390 0.00000 0.02588 0.02589 -0.61975 D107 2.52521 -0.00435 0.00000 -0.00708 -0.00709 2.51812 D108 2.46189 -0.00041 0.00000 0.03376 0.03397 2.49586 D109 -0.65044 -0.00086 0.00000 0.00081 0.00099 -0.64945 D110 -2.95814 -0.01021 0.00000 -0.05051 -0.05056 -3.00869 D111 -0.96178 -0.00633 0.00000 -0.03771 -0.03770 -0.99948 D112 0.59910 -0.01399 0.00000 -0.12967 -0.12915 0.46995 D113 2.59546 -0.01010 0.00000 -0.11687 -0.11629 2.47917 D114 2.75604 0.01749 0.00000 0.02448 0.02440 2.78044 D115 1.03808 0.00974 0.00000 0.00698 0.00701 1.04509 D116 -0.41483 0.01792 0.00000 0.05739 0.05742 -0.35741 D117 -2.13279 0.01017 0.00000 0.03989 0.04003 -2.09277 Item Value Threshold Converged? Maximum Force 0.102223 0.000450 NO RMS Force 0.013263 0.000300 NO Maximum Displacement 0.219162 0.001800 NO RMS Displacement 0.028406 0.001200 NO Predicted change in Energy=-3.158090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:21:14 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 -0.420704 1.531745 1.718900 2 1 0 -0.501690 0.465659 1.372203 3 1 0 -1.406768 1.797847 2.189974 4 6 0 -0.215155 2.427786 0.504056 5 1 0 -0.300930 3.501325 0.819475 6 1 0 -1.056961 2.225036 -0.210286 7 6 0 1.103378 2.207951 -0.216208 8 1 0 1.489463 1.178880 0.011286 9 1 0 0.934319 2.260985 -1.323743 10 6 0 2.142070 3.240723 0.172173 11 1 0 2.206021 3.283352 1.294213 12 1 0 1.807746 4.254001 -0.174072 13 6 0 3.513287 2.942118 -0.401637 14 1 0 3.602739 3.410454 -1.416692 15 1 0 3.643980 1.836274 -0.538462 16 6 0 4.618026 3.470975 0.495826 17 1 0 5.552622 3.613502 -0.107438 18 1 0 4.324463 4.479951 0.888677 19 6 0 4.899248 2.523410 1.644811 20 1 0 3.963227 1.953108 1.896940 21 1 0 5.664740 1.768173 1.325284 22 6 0 5.381890 3.235305 2.892358 23 1 0 6.386798 3.690240 2.689357 24 1 0 4.681117 4.075510 3.142813 25 6 0 5.485871 2.289155 4.074506 26 1 0 5.627368 1.239456 3.703820 27 1 0 6.395521 2.552293 4.677256 28 6 0 4.284837 2.325303 5.010363 29 1 0 4.436999 1.541171 5.802175 30 1 0 4.260134 3.319126 5.534848 31 6 0 3.002545 2.084064 4.320572 32 6 0 2.729243 0.862437 3.701848 33 6 0 2.004681 3.092974 4.232045 34 6 0 1.523914 0.692296 2.951851 35 1 0 3.429838 0.050111 3.785346 36 6 0 0.849578 2.879259 3.448428 37 1 0 2.141471 4.030006 4.743804 38 6 0 0.944156 2.128320 2.215591 39 1 0 1.198462 -0.270908 2.602087 40 1 0 -0.098009 3.272283 3.771797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123965 0.000000 3 H 1.124742 1.806278 0.000000 4 C 1.523479 2.164654 2.158491 0.000000 5 H 2.168538 3.092100 2.450099 1.122199 0.000000 6 H 2.146448 2.430640 2.462947 1.122510 1.805797 7 C 2.554354 2.852170 3.501247 1.518433 2.171989 8 H 2.586348 2.515049 3.676678 2.169865 3.041780 9 H 3.409627 3.543084 4.247516 2.165632 2.767248 10 C 3.446851 4.016282 4.329857 2.515457 2.540701 11 H 3.185619 3.908603 4.007663 2.686715 2.560799 12 H 3.994998 4.698510 4.685563 2.808389 2.449524 13 C 4.686375 5.039781 5.677389 3.871188 4.043769 14 H 5.435952 5.770277 6.379945 4.385342 4.499703 15 H 4.659407 4.766110 5.740722 4.040997 4.492070 16 C 5.535821 6.000954 6.478243 4.944487 4.929685 17 H 6.584060 6.982331 7.550352 5.920060 5.927548 18 H 5.647814 6.296038 6.460191 4.996744 4.728293 19 C 5.412096 5.786086 6.370988 5.240953 5.355310 20 H 4.407731 4.735329 5.380225 4.429935 4.662718 21 H 6.102741 6.302666 7.124240 5.973497 6.232886 22 C 6.160293 6.678197 6.974633 6.138647 6.054919 23 H 7.207147 7.719073 8.035559 7.067894 6.946788 24 H 5.875955 6.559541 6.569475 5.800993 5.527059 25 C 6.403918 6.817512 7.162494 6.728227 6.749196 26 H 6.372167 6.603071 7.216828 6.766513 6.969951 27 H 7.500287 7.927732 8.223836 7.818704 7.786243 28 C 5.797032 6.293276 6.373945 6.369242 6.322644 29 H 6.345904 6.721014 6.874845 7.106244 7.149649 30 H 6.298129 6.938649 6.753981 6.792023 6.562869 31 C 4.335018 4.857137 4.905447 5.003752 5.017893 32 C 3.781828 4.002950 4.501927 4.620138 4.945074 33 C 3.825680 4.622053 4.181554 4.389539 4.138626 34 C 2.450792 2.578706 3.223600 3.468139 3.970859 35 H 4.614337 4.631722 5.384473 5.450337 5.884377 36 C 2.533905 3.458627 2.800760 3.163355 2.936329 37 H 4.685733 5.573021 4.908624 5.108450 4.652439 38 C 1.570174 2.359283 2.374176 2.088788 2.320457 39 H 2.579007 2.223885 3.352135 3.699055 4.433467 40 H 2.710718 3.714586 2.527643 3.377133 2.968138 6 7 8 9 10 6 H 0.000000 7 C 2.160415 0.000000 8 H 2.761850 1.122409 0.000000 9 H 2.281726 1.121618 1.805946 0.000000 10 C 3.378120 1.515368 2.168635 2.157849 0.000000 11 H 3.745745 2.157239 2.566741 3.084826 1.124669 12 H 3.510634 2.164308 3.097101 2.461043 1.121779 13 C 4.630117 2.526073 2.715765 2.822286 1.516133 14 H 4.957160 3.022248 3.388950 2.906955 2.164914 15 H 4.728391 2.587788 2.318692 2.852947 2.175595 16 C 5.852899 3.801969 3.908501 4.283060 2.507613 17 H 6.754629 4.667245 4.738222 4.963611 3.442240 18 H 5.937347 4.093671 4.438931 4.616459 2.609963 19 C 6.245546 4.239285 4.012830 4.960025 3.207060 20 H 5.451297 3.564979 3.205406 4.431915 2.819466 21 H 6.909990 4.834834 4.416650 5.443996 3.988392 22 C 7.218438 5.387420 5.261221 6.205296 4.230351 23 H 8.121842 6.209188 6.120694 6.919341 4.955402 24 H 6.898773 5.250811 5.327625 6.105827 3.996040 25 C 7.821266 6.133764 5.806354 7.061056 5.226346 26 H 7.808448 6.063917 5.546236 6.953030 5.350225 27 H 8.918220 7.216047 6.908469 8.119210 6.233904 28 C 7.469943 6.119845 5.841162 7.165962 5.370059 29 H 8.173186 6.912204 6.507966 7.972805 6.312852 30 H 7.904119 6.653906 6.539649 7.695517 5.766336 31 C 6.085075 4.919812 4.656041 6.013913 4.391753 32 C 5.612203 4.450282 3.906078 5.516725 4.296467 33 C 5.464547 4.624129 4.663048 5.718799 4.064883 34 C 4.359968 3.537040 2.980750 4.592288 3.821414 35 H 6.389581 5.106968 4.391207 6.100686 4.989326 36 C 4.177211 3.734251 3.887762 4.812802 3.540486 37 H 6.166920 5.385095 5.563342 6.434422 4.639265 38 C 3.146221 2.438307 2.461252 3.541833 2.616868 39 H 4.384760 3.754540 2.983089 4.678932 4.373378 40 H 4.227683 4.298874 4.587358 5.296504 4.239840 11 12 13 14 15 11 H 0.000000 12 H 1.804617 0.000000 13 C 2.168245 2.163722 0.000000 14 H 3.052209 2.340444 1.121463 0.000000 15 H 2.742345 3.057767 1.121915 1.803062 0.000000 16 C 2.547624 2.993253 1.518413 2.166148 2.165817 17 H 3.643262 3.799839 2.167072 2.357419 2.643338 18 H 2.466598 2.741232 2.165143 2.641862 3.080391 19 C 2.820266 3.982545 2.506822 3.441015 2.610467 20 H 2.284863 3.772174 2.542448 3.637852 2.459015 21 H 3.776171 4.827402 2.998191 3.803599 2.749847 22 C 3.555632 4.818219 3.798425 4.665187 4.092449 23 H 4.426159 5.429988 4.286141 4.968794 4.623750 24 H 3.189191 4.392021 3.900196 4.732261 4.431887 25 C 4.413148 5.953120 4.934907 5.912424 4.987699 26 H 4.657181 6.222141 4.921704 5.918784 4.720908 27 H 5.434274 6.890491 5.852725 6.758127 5.940317 28 C 4.364528 6.060876 5.501408 6.553614 5.607077 29 H 5.322986 7.070215 6.426755 7.503483 6.396847 30 H 4.712074 6.283308 5.995145 6.983152 6.282005 31 C 3.351357 5.132055 4.826631 5.919100 4.907448 32 C 3.454171 5.232076 4.666732 5.784016 4.445822 33 C 2.950872 4.560771 4.875414 5.879015 5.198494 34 C 3.150651 4.747388 4.501686 5.549240 4.240949 35 H 4.261141 5.998405 5.089351 6.195402 4.683113 36 C 2.577571 3.991304 4.682125 5.615288 4.979136 37 H 3.530063 4.934273 5.435158 6.361672 5.913741 38 C 1.943024 3.312823 3.756672 4.680322 3.867706 39 H 3.918989 5.343509 4.970343 5.956808 4.503756 40 H 3.383357 4.490607 5.528835 6.374563 5.885825 16 17 18 19 20 16 C 0.000000 17 H 1.121478 0.000000 18 H 1.121848 1.803151 0.000000 19 C 1.515629 2.164618 2.174895 0.000000 20 H 2.166980 3.049691 2.744453 1.124700 0.000000 21 H 2.164057 2.338910 3.056256 1.121810 1.804477 22 C 2.526340 3.028358 2.584963 1.515292 2.155804 23 H 2.826343 2.919555 2.849442 2.159948 3.085329 24 H 2.715876 3.396631 2.317737 2.168088 2.563622 25 C 3.867402 4.387140 4.037073 2.510462 2.678277 26 H 4.036047 4.490809 4.485911 2.533419 2.558023 27 H 4.635495 4.972920 4.728475 3.381625 3.742356 28 C 4.669542 5.427580 4.651062 3.426907 3.152041 29 H 5.649270 6.361029 5.726391 4.296760 3.955378 30 H 5.053996 5.795909 4.789421 4.021693 3.897246 31 C 4.377439 5.333792 4.389264 3.309109 2.610373 32 C 4.544287 5.481832 4.852326 3.420403 2.443352 33 C 4.575127 5.629383 4.299210 3.923864 3.253907 34 C 4.829766 5.841505 5.142576 4.056379 2.941552 35 H 4.892345 5.688385 5.367916 3.585842 2.733492 36 C 4.823814 5.941542 4.603191 4.447414 3.599955 37 H 4.948854 5.945080 4.453079 4.413493 3.966980 38 C 4.272895 5.370306 4.326355 4.015550 3.040893 39 H 5.489211 6.433419 5.939555 4.735019 3.617652 40 H 5.745646 6.862545 5.415635 5.482469 4.663577 21 22 23 24 25 21 H 0.000000 22 C 2.165224 0.000000 23 H 2.465037 1.121613 0.000000 24 H 3.097535 1.122388 1.806489 0.000000 25 C 2.803861 1.517724 2.166413 2.169503 0.000000 26 H 2.436877 2.168443 2.759024 3.041927 1.122185 27 H 3.519175 2.163288 2.290576 2.759327 1.122502 28 C 3.974208 2.552954 3.415899 2.589982 1.523029 29 H 4.647734 3.497134 4.255567 3.681667 2.155099 30 H 4.700935 2.871953 3.571728 2.543850 2.166995 31 C 4.019803 3.004402 4.085809 2.858422 2.503900 32 C 3.884012 3.649974 4.732792 3.800811 3.126243 33 C 4.858023 3.636009 4.683969 3.052068 3.576259 34 C 4.577080 4.621083 5.718760 4.631472 4.416720 35 H 3.741447 3.841015 4.816155 4.264081 3.053556 36 C 5.378479 4.580157 5.647538 4.025557 4.715444 37 H 5.405144 3.815720 4.728530 3.002507 3.829299 38 C 4.817288 4.623517 5.682113 4.314646 4.910052 39 H 5.073038 5.466155 6.528181 5.595768 5.206132 40 H 6.438714 5.550142 6.587799 4.886803 5.677842 26 27 28 29 30 26 H 0.000000 27 H 1.805873 0.000000 28 C 2.165297 2.148830 0.000000 29 H 2.431277 2.474595 1.124714 0.000000 30 H 3.089825 2.425567 1.124001 1.806618 0.000000 31 C 2.825499 3.443653 1.475900 2.132496 2.140415 32 C 2.922546 4.153146 2.504408 2.790785 3.426198 33 C 4.103464 4.446350 2.528678 3.284749 2.614481 34 C 4.207514 5.492646 3.811414 4.163052 4.589010 35 H 2.500065 3.981418 2.721799 2.702820 3.799554 36 C 5.057812 5.689851 3.814120 4.494463 4.022254 37 H 4.584781 4.503888 2.751560 3.547379 2.370618 38 C 4.993734 5.996410 4.360012 5.040663 4.840578 39 H 4.807309 6.267871 4.697426 4.900236 5.555472 40 H 6.075932 6.595769 4.651898 5.261700 4.701484 31 32 33 34 35 31 C 0.000000 32 C 1.396383 0.000000 33 C 1.421784 2.404453 0.000000 34 C 2.448829 1.429777 2.762841 0.000000 35 H 2.146162 1.075955 3.389636 2.177076 0.000000 36 C 2.455247 2.768562 1.412088 2.341821 3.843870 37 H 2.169623 3.385947 1.076400 3.838331 4.291631 38 C 2.944464 2.645365 2.474138 1.714749 3.600236 39 H 3.428381 2.199372 3.823932 1.075182 2.546015 40 H 3.365480 3.715590 2.159927 3.155833 4.777895 36 37 38 39 40 36 C 0.000000 37 H 2.161298 0.000000 38 C 1.446631 3.382578 0.000000 39 H 3.280483 4.896334 2.443430 0.000000 40 H 1.075619 2.556211 2.194661 3.950097 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): 0.7124175 0.4764822 0.3297369 Leave Link 202 at Thu Nov 12 13:21:15 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 Thu Nov 12 13:21:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.076334213 ECS= 6.359818499 EG= 0.728115583 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.164268294 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 650.6041198030 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 Thu Nov 12 13:21:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 13:21:17 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:21:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 13:21:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.175645056475332 DIIS: error= 3.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.175645056475332 IErMin= 1 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 7.92D-04 BMatP= 7.92D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.65D-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=6.93D-04 MaxDP=1.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.172355535037468 Delta-E= -0.003289521438 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.172355535037468 IErMin= 2 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.92D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: -0.570D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D+00 0.156D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=5.49D-04 MaxDP=9.73D-03 DE=-3.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.171384038646465 Delta-E= -0.000971496391 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.171384038646465 IErMin= 3 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.196D+00-0.707D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D+00-0.705D+00 0.151D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=3.16D-03 DE=-9.71D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.171262645651495 Delta-E= -0.000121392995 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.171262645651495 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.406D-02 0.301D-01-0.379D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.405D-02 0.300D-01-0.378D+00 0.134D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.87D-03 DE=-1.21D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.171232037806817 Delta-E= -0.000030607845 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.171232037806817 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 2.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.513D-01 0.162D+00-0.161D+00-0.956D+00 0.201D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.512D-01 0.162D+00-0.161D+00-0.955D+00 0.201D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.03D-03 DE=-3.06D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.171213470431781 Delta-E= -0.000018567375 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.171213470431781 IErMin= 6 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 8.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-02-0.381D-01 0.101D+00-0.504D-02-0.625D+00 0.156D+01 Coeff: 0.988D-02-0.381D-01 0.101D+00-0.504D-02-0.625D+00 0.156D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=9.41D-04 DE=-1.86D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.171209642405529 Delta-E= -0.000003828026 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.171209642405529 IErMin= 7 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.429D-02 0.666D-02 0.264D-01-0.461D-01-0.343D+00 Coeff-Com: 0.136D+01 Coeff: 0.123D-02-0.429D-02 0.666D-02 0.264D-01-0.461D-01-0.343D+00 Coeff: 0.136D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.35D-04 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.171209118692445 Delta-E= -0.000000523713 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.171209118692445 IErMin= 8 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.606D-03-0.299D-02 0.119D-01 0.348D-02-0.278D-01 Coeff-Com: -0.290D+00 0.130D+01 Coeff: -0.159D-03 0.606D-03-0.299D-02 0.119D-01 0.348D-02-0.278D-01 Coeff: -0.290D+00 0.130D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=9.00D-05 DE=-5.24D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.171209066207894 Delta-E= -0.000000052485 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.171209066207894 IErMin= 9 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.904D-03-0.218D-02 0.112D-02 0.406D-02-0.377D-03 Coeff-Com: 0.258D-01-0.365D+00 0.134D+01 Coeff: -0.228D-03 0.904D-03-0.218D-02 0.112D-02 0.406D-02-0.377D-03 Coeff: 0.258D-01-0.365D+00 0.134D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.89D-05 DE=-5.25D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.171209060458750 Delta-E= -0.000000005749 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.171209060458750 IErMin=10 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.938D-04-0.273D-03 0.127D-02-0.205D-02 0.140D-02 Coeff-Com: -0.714D-02 0.728D-01-0.544D+00 0.148D+01 Coeff: -0.333D-04 0.938D-04-0.273D-03 0.127D-02-0.205D-02 0.140D-02 Coeff: -0.714D-02 0.728D-01-0.544D+00 0.148D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=1.24D-05 DE=-5.75D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.171209059468538 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.171209059468538 IErMin=11 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.114D-03-0.255D-03 0.231D-03 0.965D-04-0.321D-03 Coeff-Com: 0.184D-02-0.219D-01 0.160D+00-0.708D+00 0.157D+01 Coeff: -0.310D-04 0.114D-03-0.255D-03 0.231D-03 0.965D-04-0.321D-03 Coeff: 0.184D-02-0.219D-01 0.160D+00-0.708D+00 0.157D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=5.25D-06 DE=-9.90D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.171209059310741 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.171209059310741 IErMin=12 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-05 0.351D-04-0.902D-04 0.230D-03-0.335D-03 0.320D-03 Coeff-Com: -0.478D-03 0.372D-02-0.180D-01 0.125D+00-0.579D+00 0.147D+01 Coeff: -0.970D-05 0.351D-04-0.902D-04 0.230D-03-0.335D-03 0.320D-03 Coeff: -0.478D-03 0.372D-02-0.180D-01 0.125D+00-0.579D+00 0.147D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.84D-06 DE=-1.58D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.171209059293233 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.171209059293233 IErMin=13 ErrMin= 6.35D-08 ErrMax= 6.35D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-05 0.780D-05-0.190D-04 0.257D-04 0.225D-04-0.754D-04 Coeff-Com: 0.931D-04-0.344D-03 0.222D-02-0.113D-01 0.905D-01-0.596D+00 Coeff-Com: 0.152D+01 Coeff: -0.214D-05 0.780D-05-0.190D-04 0.257D-04 0.225D-04-0.754D-04 Coeff: 0.931D-04-0.344D-03 0.222D-02-0.113D-01 0.905D-01-0.596D+00 Coeff: 0.152D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=7.35D-07 DE=-1.75D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.171209059286525 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.171209059286525 IErMin=14 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 3.67D-14 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-06 0.662D-06-0.351D-05 0.222D-04-0.412D-04 0.473D-04 Coeff-Com: -0.500D-04 0.126D-03-0.109D-02 0.604D-02-0.250D-01 0.153D+00 Coeff-Com: -0.674D+00 0.154D+01 Coeff: -0.216D-06 0.662D-06-0.351D-05 0.222D-04-0.412D-04 0.473D-04 Coeff: -0.500D-04 0.126D-03-0.109D-02 0.604D-02-0.250D-01 0.153D+00 Coeff: -0.674D+00 0.154D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=2.76D-07 DE=-6.71D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.171209059287776 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.68D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.171209059286525 IErMin=15 ErrMin= 4.68D-09 ErrMax= 4.68D-09 EMaxC= 1.00D-01 BMatC= 3.42D-15 BMatP= 3.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-06 0.356D-06-0.689D-06-0.185D-06 0.184D-05-0.179D-05 Coeff-Com: -0.260D-05-0.179D-04 0.110D-03-0.130D-02 0.663D-02-0.332D-01 Coeff-Com: 0.163D+00-0.604D+00 0.147D+01 Coeff: -0.110D-06 0.356D-06-0.689D-06-0.185D-06 0.184D-05-0.179D-05 Coeff: -0.260D-05-0.179D-04 0.110D-03-0.130D-02 0.663D-02-0.332D-01 Coeff: 0.163D+00-0.604D+00 0.147D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=9.98D-08 DE= 1.25D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.61D-09 MaxDP=9.98D-08 DE= 1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.171209059288 A.U. after 16 cycles Convg = 0.4611D-08 -V/T = 1.0012 KE=-1.434260665482D+02 PE=-1.098723785592D+03 EE= 5.917169413968D+02 Leave Link 502 at Thu Nov 12 13:21:18 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 Thu Nov 12 13:21:18 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 13:21:19 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 198.3651492356 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 Thu Nov 12 13:21:20 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 1.902D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:21:21 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:21:21 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= -230.908923754043 Leave Link 401 at Thu Nov 12 13:21:22 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 Thu Nov 12 13:21:26 2009, MaxMem= 104857600 cpu: 1.6 (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 -0.000603 CU -0.000889 UV -0.000647 TOTAL -230.518879 ITN= 1 MaxIt= 64 E= -230.5167395593 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5196548297 DE=-2.92D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5203794336 DE=-7.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5206256993 DE=-2.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5207462424 DE=-1.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5208081831 DE=-6.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5208442538 DE=-3.61D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5208650184 DE=-2.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5208775816 DE=-1.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5208851380 DE=-7.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5208897867 DE=-4.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5208926456 DE=-2.86D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5208944263 DE=-1.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5208955395 DE=-1.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5208962424 DE=-7.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5208966892 DE=-4.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5208969761 DE=-2.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5208971622 DE=-1.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5208972841 DE=-1.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5208973650 DE=-8.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5208974193 DE=-5.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5208974562 DE=-3.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5208974816 DE=-2.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5208974993 DE=-1.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5208975118 DE=-1.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5208975206 DE=-8.87D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6145727487 ( 1) 0.8634382 ( 3)-0.2459901 ( 31)-0.1782981 ( 13)-0.1708013 ( 2)-0.1535431 ( 64)-0.1248038 ( 17) 0.1182827 ( 36)-0.0966180 ( 4)-0.0850183 ( 20) 0.0793971 ( 101)-0.0696323 ( 9) 0.0656428 ( 7)-0.0612406 ( 67) 0.0604196 ( 5) 0.0551665 ( 41)-0.0487240 ( 78) 0.0486129 ( 47) 0.0457717 ( 62)-0.0454149 ( 105) 0.0435578 ( 69)-0.0421528 ( 42) 0.0395268 ( 43)-0.0392295 ( 60)-0.0349294 ( 73)-0.0339398 ( 11)-0.0332790 ( 6) 0.0323813 ( 142) 0.0304352 ( 23)-0.0296336 ( 48) 0.0286450 ( 29)-0.0282023 ( 10) 0.0260202 ( 57) 0.0256747 ( 171) 0.0248496 ( 30) 0.0246891 ( 88) 0.0246832 ( 135) 0.0246135 ( 14)-0.0230224 ( 84) 0.0227764 ( 160) 0.0222629 ( 24) 0.0211346 ( 58)-0.0201157 ( 93) 0.0180879 ( 85) 0.0174694 ( 116)-0.0171598 ( 50) 0.0170799 ( 21) 0.0158824 ( 8) 0.0158496 ( 51)-0.0158314 ( 34) 0.0153919 ( ( 2) EIGENVALUE -230.5208975270 ( 4) 0.7723543 ( 5)-0.2956973 ( 6) 0.2667096 ( 7) 0.1750331 ( 20)-0.1473987 ( 24)-0.1314946 ( 22)-0.1279088 ( 47)-0.1223159 ( 21)-0.1139640 ( 37) 0.0905416 ( 1) 0.0880272 ( 19)-0.0864239 ( 9) 0.0863362 ( 49) 0.0811932 ( 45) 0.0738742 ( 70)-0.0712691 ( 71) 0.0710005 ( 16)-0.0668564 ( 106)-0.0643339 ( 13)-0.0633491 ( 2) 0.0624253 ( 113)-0.0589695 ( 52)-0.0586227 ( 137)-0.0575672 ( 3)-0.0570685 ( 76) 0.0563997 ( 99)-0.0515795 ( 44)-0.0497692 ( 26) 0.0493858 ( 58) 0.0477316 ( 25)-0.0461372 ( 61)-0.0411621 ( 72) 0.0395724 ( 36)-0.0392359 ( 17) 0.0388025 ( 18) 0.0377066 ( 39)-0.0374375 ( 56)-0.0367330 ( 103) 0.0355557 ( 108) 0.0313614 ( 112) 0.0311162 ( 35) 0.0293282 ( 166) 0.0280071 ( 125)-0.0276580 ( 154)-0.0252651 ( 123)-0.0246371 ( 149)-0.0236326 ( 150)-0.0234459 ( 63)-0.0233257 ( 124) 0.0220682 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188612D+01 2 0.128341D-02 0.112700D+01 3 0.268840D-01 0.485016D-02 0.163816D+01 4 -0.530404D-01 -0.236610D+00 0.298397D+00 0.941620D+00 5 -0.372556D-01 0.127733D+00 -0.197386D+00 0.547921D-01 0.297607D+00 6 -0.143181D-01 -0.490859D-01 -0.678771D-01 -0.183628D-01 -0.446834D-02 6 6 0.109490D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193185D+01 2 -0.128405D-02 0.181276D+01 3 -0.268840D-01 -0.484929D-02 0.175864D+01 4 0.530404D-01 0.236609D+00 -0.298396D+00 0.255553D+00 5 0.372554D-01 -0.127733D+00 0.197387D+00 -0.547921D-01 0.174727D+00 6 0.143181D-01 0.490860D-01 0.678772D-01 0.183627D-01 0.446787D-02 6 6 0.664767D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190898D+01 2 -0.316749D-06 0.146988D+01 3 0.243486D-07 0.437552D-06 0.169840D+01 4 0.230166D-07 -0.632631D-06 0.566917D-06 0.598587D+00 5 -0.111742D-06 0.179179D-06 0.537283D-06 -0.208954D-07 0.236167D+00 6 -0.168521D-07 0.584820D-07 0.973964D-07 -0.460117D-07 -0.232714D-06 6 6 0.879835D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:28:10 2009, MaxMem= 104857600 cpu: 400.3 (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 Thu Nov 12 13:28:11 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 Thu Nov 12 13:28:11 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= -0.0936752 Derivative Coupling -0.0023583408 0.0038998441 0.0021696415 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008527242 0.0013466856 0.0007114006 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0205243872 0.0601719166 0.0206640781 -0.0391574154 -0.0375506242 -0.0402775087 0.0658436599 -0.0211735214 0.0269959245 0.0485094823 -0.0179117708 0.0342773609 -0.0019105426 -0.0014780241 0.0033121021 -0.0434211559 -0.0433120333 -0.0533547473 0.0049979105 0.0039232957 -0.0089818039 -0.0077521276 0.0528455864 0.0120697345 -0.0023592324 0.0027861184 -0.0018060783 -0.0010151265 -0.0035474730 0.0042198959 Unscaled Gradient Difference -0.0014254823 0.0048585988 -0.0008864237 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007333800 -0.0001501570 0.0025287818 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0237868322 0.0448891398 -0.0060973711 -0.0458657722 -0.0335644679 -0.0397897591 0.0206446323 -0.0202759182 0.0031238846 0.0646317619 -0.0118192588 0.0154259214 -0.0047060618 -0.0036904906 0.0097046721 0.0050730056 -0.0058698430 -0.0502307504 -0.0015187925 -0.0010009686 0.0015911116 -0.0257075169 0.0099560572 0.0862592749 0.0115941367 -0.0000102861 -0.0142984768 0.0018003014 0.0166775943 -0.0073308652 Gradient of iOther State -0.0240130605 -0.0378966322 0.0077491288 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024081714 -0.0006332902 -0.0047810898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0247047668 -0.0380270485 0.0175209934 0.0290237798 0.0292160518 0.0211049906 -0.0329357417 0.0151501439 -0.0140758264 -0.0497071656 -0.0736718145 0.0466384433 0.0057216081 0.0050933818 -0.0106826930 0.0044666778 -0.0155421771 0.0431793330 0.0053511891 0.0040419621 -0.0078240299 0.0488058531 0.1371499301 -0.1198148282 -0.0061679111 -0.0020562432 0.0105384783 -0.0028418244 -0.0228242641 0.0104471000 Gradient of iVec State. -0.0254385428 -0.0330380334 0.0068627051 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0031415514 -0.0007834473 -0.0022523080 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009179346 0.0068620914 0.0114236223 -0.0168419924 -0.0043484161 -0.0186847685 -0.0122911094 -0.0051257743 -0.0109519418 0.0149245963 -0.0854910733 0.0620643647 0.0010155463 0.0014028912 -0.0009780209 0.0095396834 -0.0214120201 -0.0070514175 0.0038323966 0.0030409935 -0.0062329183 0.0230983362 0.1471059873 -0.0335555533 0.0054262256 -0.0020665292 -0.0037599985 -0.0010415230 -0.0061466697 0.0031162347 The angle between DerCp and UGrDif has cos= 0.681 and it is: 0.821 rad or : 47.05 degrees. The length**2 of DerCp is:0.0282 and GrDif is:0.0245 But the length of DerCp is:0.1680 and GrDif is:0.1564 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1680) and UGrDif(L=0.1564) is 47.05 degs Angle of Force (L=0.1959) and UGrDif(L=0.1564) is 84.48 degs Angle of Force (L=0.1959) and DerCp (L=0.1680) is 65.36 degs Projected Gradient of iVec State. -0.0242606880 -0.0338870232 0.0048136622 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028114054 -0.0018795546 -0.0016856954 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061694247 -0.0194483729 -0.0070617388 -0.0070355966 0.0096323661 -0.0053525902 -0.0535898877 0.0021644851 -0.0302303040 0.0062075229 -0.0769811996 0.0426198835 0.0004098212 0.0009124130 0.0007512822 0.0449831355 0.0091411739 0.0116978741 -0.0006579104 -0.0003998248 0.0013366403 0.0177359845 0.1110550107 -0.0048978351 0.0123237947 -0.0042022924 -0.0086592234 0.0005258046 0.0038928187 -0.0033319554 Projected Ivec Gradient: RMS= 0.01559 MAX= 0.11106 Leave Link 1003 at Thu Nov 12 13:29:45 2009, MaxMem= 104857600 cpu: 91.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.147105987 RMS 0.017882531 Leave Link 716 at Thu Nov 12 13:29:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 13:29:48 2009, MaxMem= 104857600 cpu: 0.8 (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= 84.699226571 ECS= 2.081442200 EG= 0.214970709 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.995639479 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 118.2800613137 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 Thu Nov 12 13:29:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 13:29:49 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:29:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 13:29:50 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= 0.206591147176084 DIIS: error= 3.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.206591147176084 IErMin= 1 ErrMin= 3.60D-03 ErrMax= 3.60D-03 EMaxC= 1.00D-01 BMatC= 6.62D-04 BMatP= 6.62D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-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=1.92D-03 MaxDP=1.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.203710517625353 Delta-E= -0.002880629551 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.203710517625353 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 6.62D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: -0.609D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=9.81D-03 DE=-2.88D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.202793525970151 Delta-E= -0.000916991655 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.202793525970151 IErMin= 3 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 9.59D-06 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.259D+00-0.852D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.849D+00 0.159D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.81D-04 MaxDP=3.52D-03 DE=-9.17D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.202675207080375 Delta-E= -0.000118318890 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.202675207080375 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 9.59D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.861D-01 0.320D+00-0.866D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.859D-01 0.319D+00-0.864D+00 0.163D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=2.19D-03 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.202643707192578 Delta-E= -0.000031499888 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.202643707192578 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 6.08D-07 BMatP= 1.79D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.269D-01 0.623D-01 0.869D-01-0.127D+01 0.215D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.269D-01 0.622D-01 0.868D-01-0.127D+01 0.215D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=2.16D-03 DE=-3.15D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.202628621266399 Delta-E= -0.000015085926 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.202628621266399 IErMin= 6 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 6.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-01-0.517D-01 0.242D-01 0.559D+00-0.132D+01 0.177D+01 Coeff: 0.178D-01-0.517D-01 0.242D-01 0.559D+00-0.132D+01 0.177D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=6.49D-04 DE=-1.51D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.202627178318920 Delta-E= -0.000001442947 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.202627178318920 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 7.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.197D-01-0.233D-01-0.111D+00 0.336D+00-0.709D+00 Coeff-Com: 0.149D+01 Coeff: -0.629D-02 0.197D-01-0.233D-01-0.111D+00 0.336D+00-0.709D+00 Coeff: 0.149D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.15D-04 DE=-1.44D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.202627094299118 Delta-E= -0.000000084020 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.202627094299118 IErMin= 8 ErrMin= 4.20D-06 ErrMax= 4.20D-06 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 7.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.410D-02 0.261D-02 0.429D-01-0.114D+00 0.242D+00 Coeff-Com: -0.714D+00 0.154D+01 Coeff: 0.133D-02-0.410D-02 0.261D-02 0.429D-01-0.114D+00 0.242D+00 Coeff: -0.714D+00 0.154D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=3.69D-05 DE=-8.40D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.202627087463981 Delta-E= -0.000000006835 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.202627087463981 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 6.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-03 0.202D-02-0.164D-02-0.172D-01 0.484D-01-0.107D+00 Coeff-Com: 0.329D+00-0.899D+00 0.165D+01 Coeff: -0.652D-03 0.202D-02-0.164D-02-0.172D-01 0.484D-01-0.107D+00 Coeff: 0.329D+00-0.899D+00 0.165D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.19D-05 DE=-6.84D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.202627086836287 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.202627086836287 IErMin=10 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-04-0.297D-03-0.466D-05 0.496D-02-0.136D-01 0.324D-01 Coeff-Com: -0.112D+00 0.348D+00-0.896D+00 0.164D+01 Coeff: 0.965D-04-0.297D-03-0.466D-05 0.496D-02-0.136D-01 0.324D-01 Coeff: -0.112D+00 0.348D+00-0.896D+00 0.164D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=3.86D-06 DE=-6.28D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.202627086777184 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.202627086777184 IErMin=11 ErrMin= 8.81D-08 ErrMax= 8.81D-08 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 5.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04 0.127D-03-0.287D-04-0.179D-02 0.513D-02-0.125D-01 Coeff-Com: 0.446D-01-0.139D+00 0.391D+00-0.928D+00 0.164D+01 Coeff: -0.410D-04 0.127D-03-0.287D-04-0.179D-02 0.513D-02-0.125D-01 Coeff: 0.446D-01-0.139D+00 0.391D+00-0.928D+00 0.164D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.09D-06 DE=-5.91D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.202627086771926 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.202627086771926 IErMin=12 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 4.80D-14 BMatP= 4.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.461D-05-0.327D-04 0.231D-03-0.749D-03 0.226D-02 Coeff-Com: -0.103D-01 0.359D-01-0.120D+00 0.342D+00-0.904D+00 0.165D+01 Coeff: -0.144D-05 0.461D-05-0.327D-04 0.231D-03-0.749D-03 0.226D-02 Coeff: -0.103D-01 0.359D-01-0.120D+00 0.342D+00-0.904D+00 0.165D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=3.49D-07 DE=-5.26D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.202627086771159 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.67D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.202627086771159 IErMin=13 ErrMin= 5.67D-09 ErrMax= 5.67D-09 EMaxC= 1.00D-01 BMatC= 3.58D-15 BMatP= 4.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-05-0.639D-05 0.140D-04-0.270D-04 0.107D-03-0.396D-03 Coeff-Com: 0.225D-02-0.831D-02 0.313D-01-0.963D-01 0.306D+00-0.809D+00 Coeff-Com: 0.158D+01 Coeff: 0.202D-05-0.639D-05 0.140D-04-0.270D-04 0.107D-03-0.396D-03 Coeff: 0.225D-02-0.831D-02 0.313D-01-0.963D-01 0.306D+00-0.809D+00 Coeff: 0.158D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.19D-07 DE=-7.67D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.202627086771145 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.78D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.202627086771145 IErMin=14 ErrMin= 1.78D-09 ErrMax= 1.78D-09 EMaxC= 1.00D-01 BMatC= 2.32D-16 BMatP= 3.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-05 0.431D-05-0.580D-05-0.170D-04 0.396D-04-0.513D-04 Coeff-Com: -0.130D-03 0.904D-03-0.562D-02 0.205D-01-0.801D-01 0.266D+00 Coeff-Com: -0.737D+00 0.153D+01 Coeff: -0.136D-05 0.431D-05-0.580D-05-0.170D-04 0.396D-04-0.513D-04 Coeff: -0.130D-03 0.904D-03-0.562D-02 0.205D-01-0.801D-01 0.266D+00 Coeff: -0.737D+00 0.153D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=2.21D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.24D-09 MaxDP=2.21D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.202627086771 A.U. after 15 cycles Convg = 0.3244D-08 -V/T = 1.0041 KE=-4.927890873923D+01 PE=-1.666233241749D+02 EE= 9.782479868718D+01 Leave Link 502 at Thu Nov 12 13:29:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 13:29:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.202627086771 ONIOM: gridpoint 2 method: high system: model energy: -230.520897527025 ONIOM: gridpoint 3 method: low system: real energy: 0.171209059288 ONIOM: extrapolated energy = -230.552315554508 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=0.1685) and UGrDif(L=0.1564) is 46.68 degs Angle of Force (L=0.1857) and UGrDif(L=0.1564) is 83.13 degs Angle of Force (L=0.1857) and DerCp (L=0.1685) is 64.54 degs Conical Intersection: SCoef= 1.19817589 EDif= -0.09367522 (' Scaled Projected Gradient of iVec State. ') -0.0188206940 -0.0203624284 0.0028092948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026720655 -0.0014460244 0.0009100725 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0230968393 0.0341817250 -0.0128966589 -0.0614845027 -0.0305764494 -0.0528459991 -0.0271129567 -0.0220635340 -0.0255283849 0.0826618809 -0.0913316359 0.0617944547 -0.0050908685 -0.0034003985 0.0120689741 0.0490555791 0.0006089080 -0.0483604163 -0.0022038925 -0.0013930122 0.0028032764 -0.0193815215 0.1169180984 0.0960609394 0.0255870862 -0.0041003770 -0.0252087426 0.0025587944 0.0229651284 -0.0116068100 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:29:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018820694 0.020362428 -0.002809295 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 0.002672065 0.001446024 -0.000910072 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.023096839 -0.034181725 0.012896659 32 6 0.061484503 0.030576449 0.052845999 33 6 0.027112957 0.022063534 0.025528385 34 6 -0.082661881 0.091331636 -0.061794455 35 1 0.005090868 0.003400399 -0.012068974 36 6 -0.049055579 -0.000608908 0.048360416 37 1 0.002203893 0.001393012 -0.002803276 38 6 0.019381522 -0.116918098 -0.096060939 39 1 -0.025587086 0.004100377 0.025208743 40 1 -0.002558794 -0.022965128 0.011606810 ------------------------------------------------------------------- Cartesian Forces: Max 0.116918098 RMS 0.022587192 Leave Link 716 at Thu Nov 12 13:29:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085639834 RMS 0.012435271 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 --- 0.00049 0.00362 0.00523 0.00526 0.00541 Eigenvalues --- 0.00584 0.00766 0.00915 0.01089 0.01695 Eigenvalues --- 0.01820 0.01864 0.02016 0.02100 0.02181 Eigenvalues --- 0.02589 0.02995 0.03520 0.03600 0.03682 Eigenvalues --- 0.03704 0.03790 0.04142 0.04246 0.04403 Eigenvalues --- 0.04802 0.04861 0.04911 0.04955 0.04977 Eigenvalues --- 0.04989 0.05151 0.05249 0.05640 0.05943 Eigenvalues --- 0.06537 0.06855 0.07232 0.08005 0.08208 Eigenvalues --- 0.08213 0.08250 0.08298 0.08451 0.08460 Eigenvalues --- 0.08624 0.08628 0.08789 0.09577 0.09725 Eigenvalues --- 0.10773 0.11769 0.12106 0.12146 0.12206 Eigenvalues --- 0.12256 0.12327 0.12626 0.13465 0.14233 Eigenvalues --- 0.14880 0.15634 0.15995 0.16000 0.16074 Eigenvalues --- 0.18640 0.20030 0.20678 0.21750 0.21908 Eigenvalues --- 0.21931 0.21945 0.23305 0.24012 0.24899 Eigenvalues --- 0.29769 0.29855 0.29943 0.30327 0.30400 Eigenvalues --- 0.30577 0.30638 0.30664 0.30764 0.31089 Eigenvalues --- 0.31090 0.31093 0.31094 0.31163 0.31163 Eigenvalues --- 0.31311 0.31311 0.31321 0.31322 0.31343 Eigenvalues --- 0.31343 0.31373 0.31374 0.31383 0.31383 Eigenvalues --- 0.31400 0.31401 0.31415 0.31416 0.35007 Eigenvalues --- 0.36463 0.36482 0.36487 0.36489 0.40198 Eigenvalues --- 0.41505 0.44044 0.44824 1.985241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 58.02 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02885082 RMS(Int)= 0.00072870 Iteration 2 RMS(Cart)= 0.00077187 RMS(Int)= 0.00016620 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00016620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12399 -0.00003 0.00000 -0.00002 -0.00002 2.12396 R2 2.12545 0.00001 0.00000 0.00001 0.00001 2.12546 R3 2.87896 -0.00003 0.00000 0.00048 0.00051 2.87947 R4 2.96720 -0.02575 0.00000 -0.01320 -0.01313 2.95407 R5 2.12065 0.00000 0.00000 0.00001 0.00001 2.12066 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86942 0.00035 0.00000 -0.00005 -0.00007 2.86935 R8 2.12105 0.00002 0.00000 0.00001 0.00001 2.12106 R9 2.11955 0.00000 0.00000 0.00000 0.00000 2.11955 R10 2.86363 0.00267 0.00000 -0.00044 -0.00050 2.86313 R11 2.12532 -0.00002 0.00000 -0.00001 -0.00001 2.12531 R12 2.11986 -0.00003 0.00000 -0.00001 -0.00001 2.11984 R13 2.86508 0.00032 0.00000 -0.00022 -0.00025 2.86483 R14 2.11926 -0.00002 0.00000 -0.00001 -0.00001 2.11925 R15 2.12011 0.00006 0.00000 0.00004 0.00004 2.12015 R16 2.86938 0.00273 0.00000 -0.00066 -0.00073 2.86865 R17 2.11929 0.00002 0.00000 0.00001 0.00001 2.11930 R18 2.11999 -0.00006 0.00000 -0.00004 -0.00004 2.11995 R19 2.86412 0.00021 0.00000 -0.00067 -0.00072 2.86341 R20 2.12537 0.00002 0.00000 0.00001 0.00001 2.12539 R21 2.11991 0.00002 0.00000 0.00002 0.00002 2.11993 R22 2.86349 0.00289 0.00000 -0.00050 -0.00057 2.86292 R23 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R24 2.12101 -0.00002 0.00000 -0.00001 -0.00001 2.12099 R25 2.86808 -0.00003 0.00000 -0.00071 -0.00076 2.86733 R26 2.12062 -0.00001 0.00000 0.00000 0.00000 2.12062 R27 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R28 2.87811 0.00000 0.00000 0.00008 0.00009 2.87820 R29 2.12540 -0.00002 0.00000 -0.00001 -0.00001 2.12539 R30 2.12405 0.00004 0.00000 0.00002 0.00002 2.12407 R31 2.78905 -0.00020 0.00000 0.00192 0.00200 2.79105 R32 2.63878 -0.02798 0.00000 -0.00628 -0.00610 2.63268 R33 2.68678 0.01205 0.00000 0.01683 0.01696 2.70374 R34 2.70189 0.08564 0.00000 0.03172 0.03183 2.73372 R35 2.03326 -0.00023 0.00000 -0.00002 -0.00002 2.03324 R36 2.66846 0.05750 0.00000 0.01601 0.01595 2.68441 R37 2.03410 0.00019 0.00000 0.00038 0.00038 2.03448 R38 3.24041 -0.08420 0.00000 -0.08415 -0.08397 3.15644 R39 2.03180 -0.00416 0.00000 -0.00079 -0.00079 2.03101 R40 2.73374 0.07356 0.00000 0.03925 0.03886 2.77260 R41 2.03263 -0.00263 0.00000 -0.00034 -0.00034 2.03229 A1 1.86547 -0.00027 0.00000 -0.00086 -0.00082 1.86465 A2 1.89824 0.00120 0.00000 -0.00049 -0.00058 1.89766 A3 2.11833 -0.00177 0.00000 0.00008 0.00006 2.11839 A4 1.88927 0.00000 0.00000 -0.00091 -0.00101 1.88826 A5 2.14086 0.00243 0.00000 -0.00192 -0.00200 2.13886 A6 1.48218 -0.00168 0.00000 0.00569 0.00594 1.48812 A7 1.90520 0.00052 0.00000 0.00131 0.00128 1.90648 A8 1.87553 -0.00187 0.00000 -0.00240 -0.00242 1.87311 A9 1.99353 0.00233 0.00000 0.00258 0.00266 1.99619 A10 1.86956 0.00034 0.00000 -0.00046 -0.00045 1.86911 A11 1.91580 -0.00251 0.00000 0.00106 0.00106 1.91685 A12 1.89989 0.00112 0.00000 -0.00237 -0.00242 1.89747 A13 1.91271 0.00062 0.00000 0.00083 0.00081 1.91352 A14 1.90780 0.00058 0.00000 -0.00117 -0.00119 1.90661 A15 1.95515 -0.00204 0.00000 0.00077 0.00081 1.95596 A16 1.87061 -0.00032 0.00000 -0.00015 -0.00014 1.87046 A17 1.91467 0.00178 0.00000 0.00129 0.00128 1.91595 A18 1.90093 -0.00056 0.00000 -0.00163 -0.00165 1.89928 A19 1.89706 0.00090 0.00000 0.00059 0.00059 1.89765 A20 1.90946 -0.00181 0.00000 -0.00038 -0.00034 1.90911 A21 1.97001 0.00154 0.00000 -0.00035 -0.00041 1.96960 A22 1.86570 0.00025 0.00000 0.00010 0.00010 1.86579 A23 1.91094 -0.00042 0.00000 0.00065 0.00066 1.91160 A24 1.90777 -0.00052 0.00000 -0.00058 -0.00056 1.90720 A25 1.90970 -0.00155 0.00000 0.00045 0.00049 1.91019 A26 1.92372 -0.00184 0.00000 0.00013 0.00015 1.92387 A27 1.94521 0.00577 0.00000 -0.00110 -0.00121 1.94400 A28 1.86706 0.00088 0.00000 0.00010 0.00008 1.86715 A29 1.90868 -0.00309 0.00000 0.00018 0.00023 1.90890 A30 1.90777 -0.00041 0.00000 0.00030 0.00032 1.90809 A31 1.90991 -0.00314 0.00000 0.00074 0.00080 1.91071 A32 1.90693 -0.00067 0.00000 -0.00014 -0.00009 1.90684 A33 1.94477 0.00634 0.00000 -0.00124 -0.00142 1.94335 A34 1.86726 0.00100 0.00000 0.00021 0.00018 1.86744 A35 1.90987 -0.00182 0.00000 0.00049 0.00056 1.91043 A36 1.92344 -0.00195 0.00000 0.00000 0.00004 1.92348 A37 1.90979 -0.00022 0.00000 0.00014 0.00012 1.90991 A38 1.90878 -0.00073 0.00000 -0.00009 -0.00008 1.90870 A39 1.97090 0.00168 0.00000 0.00011 0.00012 1.97102 A40 1.86541 0.00024 0.00000 -0.00007 -0.00007 1.86535 A41 1.89520 0.00070 0.00000 -0.00034 -0.00035 1.89485 A42 1.91075 -0.00173 0.00000 0.00024 0.00025 1.91100 A43 1.90384 -0.00023 0.00000 -0.00022 -0.00021 1.90363 A44 1.91404 0.00205 0.00000 0.00101 0.00103 1.91507 A45 1.95003 -0.00307 0.00000 -0.00181 -0.00187 1.94817 A46 1.87145 -0.00046 0.00000 0.00031 0.00030 1.87176 A47 1.90969 0.00061 0.00000 -0.00027 -0.00024 1.90945 A48 1.91308 0.00121 0.00000 0.00107 0.00107 1.91415 A49 1.91185 -0.00341 0.00000 -0.00102 -0.00101 1.91084 A50 1.90459 0.00080 0.00000 0.00000 -0.00001 1.90458 A51 1.99302 0.00456 0.00000 0.00254 0.00252 1.99554 A52 1.86970 0.00068 0.00000 -0.00042 -0.00042 1.86928 A53 1.90140 -0.00026 0.00000 -0.00067 -0.00066 1.90073 A54 1.87919 -0.00254 0.00000 -0.00058 -0.00058 1.87861 A55 1.88532 -0.00196 0.00000 -0.00305 -0.00309 1.88223 A56 1.90185 0.00264 0.00000 0.00139 0.00133 1.90318 A57 1.97585 -0.00115 0.00000 0.00372 0.00390 1.97976 A58 1.86597 -0.00015 0.00000 -0.00061 -0.00059 1.86538 A59 1.90988 0.00247 0.00000 -0.00150 -0.00156 1.90832 A60 1.92145 -0.00180 0.00000 -0.00024 -0.00030 1.92115 A61 2.11780 0.01536 0.00000 0.00840 0.00832 2.12612 A62 2.12103 0.01190 0.00000 0.00950 0.00935 2.13038 A63 2.04412 -0.02719 0.00000 -0.01752 -0.01744 2.02668 A64 2.09616 0.00981 0.00000 -0.00238 -0.00233 2.09383 A65 2.09286 -0.00304 0.00000 0.00136 0.00121 2.09407 A66 2.09415 -0.00677 0.00000 0.00114 0.00101 2.09516 A67 2.09586 0.00042 0.00000 -0.00291 -0.00292 2.09294 A68 2.09317 -0.00049 0.00000 0.00003 0.00001 2.09318 A69 2.09387 0.00016 0.00000 0.00306 0.00306 2.09692 A70 1.99391 0.02620 0.00000 0.00664 0.00576 1.99966 A71 2.13226 -0.00534 0.00000 0.02055 0.01981 2.15206 A72 2.10391 -0.02072 0.00000 -0.00324 -0.00440 2.09951 A73 2.09209 0.00832 0.00000 -0.00499 -0.00538 2.08672 A74 2.09267 -0.00356 0.00000 0.00090 0.00094 2.09361 A75 2.09841 -0.00475 0.00000 0.00400 0.00403 2.10245 A76 1.68256 0.02149 0.00000 0.01456 0.01460 1.69715 A77 1.99322 0.00290 0.00000 0.00814 0.00837 2.00160 A78 1.66183 -0.04163 0.00000 -0.01810 -0.01825 1.64358 D1 2.98170 -0.00024 0.00000 0.00708 0.00705 2.98875 D2 0.95983 0.00009 0.00000 0.00824 0.00821 0.96805 D3 -1.14964 -0.00147 0.00000 0.01131 0.01132 -1.13832 D4 0.96093 -0.00056 0.00000 0.00885 0.00886 0.96979 D5 -1.06095 -0.00023 0.00000 0.01000 0.01003 -1.05092 D6 3.11277 -0.00179 0.00000 0.01307 0.01313 3.12590 D7 -1.18175 -0.00257 0.00000 0.00907 0.00910 -1.17265 D8 3.07957 -0.00224 0.00000 0.01022 0.01026 3.08983 D9 0.97009 -0.00380 0.00000 0.01329 0.01337 0.98346 D10 -0.60974 -0.01843 0.00000 -0.00404 -0.00402 -0.61376 D11 -2.33185 0.01717 0.00000 0.00773 0.00779 -2.32407 D12 1.87993 -0.01781 0.00000 -0.00932 -0.00938 1.87055 D13 0.15781 0.01779 0.00000 0.00245 0.00242 0.16024 D14 -2.51049 -0.01861 0.00000 -0.00696 -0.00700 -2.51749 D15 2.05058 0.01699 0.00000 0.00481 0.00481 2.05539 D16 0.39803 -0.00076 0.00000 -0.01293 -0.01294 0.38509 D17 2.44329 -0.00045 0.00000 -0.01332 -0.01334 2.42995 D18 -1.73131 -0.00209 0.00000 -0.01567 -0.01569 -1.74701 D19 2.54414 -0.00033 0.00000 -0.00854 -0.00852 2.53562 D20 -1.69379 -0.00002 0.00000 -0.00892 -0.00891 -1.70270 D21 0.41479 -0.00166 0.00000 -0.01128 -0.01127 0.40352 D22 -1.69786 -0.00069 0.00000 -0.00986 -0.00985 -1.70771 D23 0.34740 -0.00038 0.00000 -0.01024 -0.01025 0.33715 D24 2.45598 -0.00202 0.00000 -0.01260 -0.01260 2.44338 D25 0.89466 0.00016 0.00000 0.00483 0.00483 0.89949 D26 -1.13674 0.00036 0.00000 0.00458 0.00458 -1.13216 D27 3.01817 0.00127 0.00000 0.00583 0.00582 3.02399 D28 -1.23357 -0.00050 0.00000 0.00235 0.00235 -1.23122 D29 3.01822 -0.00030 0.00000 0.00210 0.00210 3.02032 D30 0.88994 0.00061 0.00000 0.00335 0.00334 0.89328 D31 3.00721 -0.00080 0.00000 0.00274 0.00275 3.00996 D32 0.97582 -0.00061 0.00000 0.00249 0.00250 0.97831 D33 -1.15246 0.00031 0.00000 0.00374 0.00374 -1.14872 D34 1.54558 -0.00218 0.00000 -0.00256 -0.00253 1.54305 D35 -0.50291 -0.00125 0.00000 -0.00303 -0.00302 -0.50593 D36 -2.62445 -0.00335 0.00000 -0.00275 -0.00270 -2.62716 D37 -2.62195 -0.00030 0.00000 -0.00159 -0.00159 -2.62354 D38 1.61274 0.00063 0.00000 -0.00205 -0.00207 1.61067 D39 -0.50880 -0.00147 0.00000 -0.00178 -0.00176 -0.51056 D40 -0.58365 -0.00054 0.00000 -0.00143 -0.00142 -0.58507 D41 -2.63214 0.00039 0.00000 -0.00189 -0.00190 -2.63404 D42 1.52950 -0.00171 0.00000 -0.00162 -0.00159 1.52792 D43 -2.74799 0.00069 0.00000 -0.00146 -0.00150 -2.74949 D44 -0.70888 -0.00029 0.00000 -0.00086 -0.00087 -0.70975 D45 1.42068 0.00096 0.00000 -0.00177 -0.00182 1.41886 D46 -0.63425 0.00040 0.00000 -0.00149 -0.00151 -0.63576 D47 1.40487 -0.00057 0.00000 -0.00090 -0.00089 1.40398 D48 -2.74876 0.00068 0.00000 -0.00180 -0.00183 -2.75059 D49 1.40442 -0.00053 0.00000 -0.00110 -0.00110 1.40332 D50 -2.83965 -0.00150 0.00000 -0.00050 -0.00047 -2.84013 D51 -0.71010 -0.00025 0.00000 -0.00141 -0.00142 -0.71152 D52 -0.49841 -0.00132 0.00000 0.00438 0.00439 -0.49402 D53 1.53948 -0.00158 0.00000 0.00432 0.00433 1.54381 D54 -2.61148 -0.00318 0.00000 0.00464 0.00468 -2.60680 D55 -2.61294 -0.00026 0.00000 0.00392 0.00393 -2.60901 D56 -0.57505 -0.00052 0.00000 0.00387 0.00387 -0.57118 D57 1.55717 -0.00213 0.00000 0.00418 0.00422 1.56139 D58 1.62157 0.00075 0.00000 0.00337 0.00335 1.62492 D59 -2.62372 0.00049 0.00000 0.00331 0.00329 -2.62043 D60 -0.49150 -0.00111 0.00000 0.00363 0.00363 -0.48786 D61 -1.15460 0.00041 0.00000 0.00269 0.00266 -1.15194 D62 0.89015 0.00089 0.00000 0.00352 0.00349 0.89364 D63 3.01498 0.00179 0.00000 0.00435 0.00431 3.01928 D64 3.00724 -0.00091 0.00000 0.00268 0.00268 3.00992 D65 -1.23119 -0.00043 0.00000 0.00351 0.00351 -1.22768 D66 0.89364 0.00047 0.00000 0.00434 0.00433 0.89797 D67 0.97651 -0.00063 0.00000 0.00282 0.00282 0.97933 D68 3.02126 -0.00015 0.00000 0.00365 0.00365 3.02492 D69 -1.13709 0.00075 0.00000 0.00449 0.00447 -1.13262 D70 0.43180 -0.00167 0.00000 -0.00351 -0.00350 0.42830 D71 2.47362 -0.00233 0.00000 -0.00460 -0.00459 2.46903 D72 -1.70594 -0.00197 0.00000 -0.00365 -0.00366 -1.70959 D73 -1.67840 0.00021 0.00000 -0.00187 -0.00186 -1.68027 D74 0.36342 -0.00045 0.00000 -0.00295 -0.00295 0.36047 D75 2.46704 -0.00009 0.00000 -0.00201 -0.00201 2.46503 D76 2.55719 -0.00029 0.00000 -0.00270 -0.00271 2.55448 D77 -1.68418 -0.00095 0.00000 -0.00379 -0.00380 -1.68798 D78 0.41945 -0.00059 0.00000 -0.00285 -0.00286 0.41658 D79 3.07433 -0.00257 0.00000 -0.00738 -0.00735 3.06698 D80 -1.18770 -0.00241 0.00000 -0.00901 -0.00901 -1.19671 D81 0.95661 -0.00359 0.00000 -0.00574 -0.00572 0.95089 D82 0.93089 -0.00113 0.00000 -0.00731 -0.00730 0.92359 D83 2.95205 -0.00097 0.00000 -0.00894 -0.00896 2.94309 D84 -1.18683 -0.00215 0.00000 -0.00568 -0.00567 -1.19249 D85 -1.09114 -0.00044 0.00000 -0.00616 -0.00615 -1.09728 D86 0.93002 -0.00028 0.00000 -0.00779 -0.00780 0.92222 D87 3.07433 -0.00145 0.00000 -0.00452 -0.00451 3.06982 D88 1.11765 -0.00171 0.00000 -0.00958 -0.00943 1.10822 D89 -1.99995 -0.00513 0.00000 -0.02890 -0.02903 -2.02898 D90 -0.98618 -0.00020 0.00000 -0.00710 -0.00698 -0.99315 D91 2.17940 -0.00362 0.00000 -0.02642 -0.02657 2.15283 D92 -3.03211 -0.00043 0.00000 -0.00533 -0.00517 -3.03728 D93 0.13347 -0.00385 0.00000 -0.02465 -0.02476 0.10870 D94 -3.05573 0.00883 0.00000 -0.02121 -0.02080 -3.07654 D95 0.07979 0.00895 0.00000 0.00152 0.00194 0.08172 D96 0.06289 0.01260 0.00000 -0.00237 -0.00198 0.06091 D97 -3.08478 0.01272 0.00000 0.02036 0.02076 -3.06401 D98 3.02648 0.00266 0.00000 0.00486 0.00528 3.03177 D99 -0.08914 -0.00117 0.00000 -0.00308 -0.00284 -0.09198 D100 -0.09209 -0.00116 0.00000 -0.01401 -0.01358 -0.10567 D101 3.07547 -0.00499 0.00000 -0.02194 -0.02170 3.05377 D102 0.52616 0.02436 0.00000 0.04705 0.04720 0.57337 D103 -2.95860 0.02108 0.00000 0.12077 0.12143 -2.83717 D104 -2.60935 0.02422 0.00000 0.02429 0.02445 -2.58491 D105 0.18907 0.02095 0.00000 0.09802 0.09868 0.28775 D106 -0.61975 -0.01158 0.00000 0.01352 0.01361 -0.60614 D107 2.51812 -0.00898 0.00000 -0.01332 -0.01333 2.50479 D108 2.49586 -0.00776 0.00000 0.02142 0.02171 2.51757 D109 -0.64945 -0.00516 0.00000 -0.00542 -0.00523 -0.65469 D110 -3.00869 -0.01206 0.00000 -0.05216 -0.05218 -3.06088 D111 -0.99948 -0.01276 0.00000 -0.04466 -0.04463 -1.04411 D112 0.46995 -0.01196 0.00000 -0.12967 -0.12913 0.34083 D113 2.47917 -0.01265 0.00000 -0.12217 -0.12158 2.35760 D114 2.78044 0.02043 0.00000 0.02797 0.02786 2.80830 D115 1.04509 0.01571 0.00000 0.01899 0.01898 1.06407 D116 -0.35741 0.01782 0.00000 0.05491 0.05494 -0.30247 D117 -2.09277 0.01310 0.00000 0.04592 0.04606 -2.04670 Item Value Threshold Converged? Maximum Force 0.085640 0.000450 NO RMS Force 0.012435 0.000300 NO Maximum Displacement 0.216539 0.001800 NO RMS Displacement 0.028928 0.001200 NO Predicted change in Energy=-3.032071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:29:56 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 -0.427121 1.526094 1.704026 2 1 0 -0.504554 0.462529 1.348917 3 1 0 -1.420148 1.789889 2.161593 4 6 0 -0.204264 2.429714 0.497534 5 1 0 -0.285480 3.501910 0.818685 6 1 0 -1.042488 2.236960 -0.223755 7 6 0 1.115844 2.205062 -0.218268 8 1 0 1.499427 1.175687 0.012092 9 1 0 0.948871 2.255924 -1.326223 10 6 0 2.155373 3.237663 0.167283 11 1 0 2.221131 3.282400 1.289130 12 1 0 1.821005 4.250405 -0.180460 13 6 0 3.525096 2.937703 -0.409033 14 1 0 3.612303 3.402619 -1.425848 15 1 0 3.656157 1.831443 -0.542245 16 6 0 4.630404 3.470511 0.484730 17 1 0 5.564805 3.610771 -0.119378 18 1 0 4.336751 4.480873 0.873877 19 6 0 4.911003 2.527183 1.636849 20 1 0 3.975821 1.955225 1.888370 21 1 0 5.679120 1.772922 1.321315 22 6 0 5.388290 3.243590 2.883509 23 1 0 6.391272 3.702921 2.680883 24 1 0 4.683273 4.080576 3.132798 25 6 0 5.496429 2.297798 4.065056 26 1 0 5.640624 1.248970 3.692951 27 1 0 6.406600 2.562843 4.666179 28 6 0 4.298075 2.327659 5.004641 29 1 0 4.455319 1.537051 5.788977 30 1 0 4.274941 3.316674 5.538231 31 6 0 3.010246 2.089829 4.321747 32 6 0 2.727406 0.882297 3.687124 33 6 0 1.983792 3.085115 4.268233 34 6 0 1.486358 0.720603 2.961610 35 1 0 3.425073 0.065602 3.749829 36 6 0 0.818478 2.859805 3.487732 37 1 0 2.103686 4.009890 4.806274 38 6 0 0.923349 2.112386 2.229548 39 1 0 1.083875 -0.237340 2.686897 40 1 0 -0.136609 3.211898 3.834736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123953 0.000000 3 H 1.124747 1.805724 0.000000 4 C 1.523751 2.164450 2.157971 0.000000 5 H 2.169733 3.093053 2.453954 1.122202 0.000000 6 H 2.144842 2.431312 2.456091 1.122511 1.805502 7 C 2.556747 2.849242 3.502479 1.518396 2.172739 8 H 2.587859 2.512296 3.677161 2.170438 3.041019 9 H 3.407113 3.533424 4.241968 2.164720 2.770691 10 C 3.458370 4.021547 4.342542 2.515897 2.540061 11 H 3.204682 3.922321 4.030842 2.690026 2.559805 12 H 4.003402 4.700555 4.695149 2.806476 2.448635 13 C 4.698689 5.045290 5.690433 3.871440 4.043032 14 H 5.443749 5.769919 6.387190 4.383164 4.498944 15 H 4.670346 4.770946 5.751637 4.042514 4.492114 16 C 5.553918 6.013532 6.499657 4.945446 4.927314 17 H 6.601050 6.993171 7.570205 5.920949 5.926015 18 H 5.666952 6.309595 6.483941 4.996970 4.725085 19 C 5.431599 5.802927 6.395501 5.241517 5.350039 20 H 4.427645 4.753200 5.405411 4.430878 4.657805 21 H 6.123200 6.321053 7.148843 5.976973 6.230449 22 C 6.177377 6.694392 6.999232 6.134488 6.043335 23 H 7.223801 7.734771 8.059009 7.063226 6.934493 24 H 5.889219 6.571609 6.591073 5.792925 5.511668 25 C 6.423272 6.837939 7.191674 6.726255 6.739382 26 H 6.391412 6.623910 7.245146 6.765173 6.961023 27 H 7.519903 7.948559 8.253992 7.816575 7.776181 28 C 5.819282 6.317299 6.408603 6.371458 6.317441 29 H 6.365938 6.743075 6.909628 7.106893 7.144204 30 H 6.325875 6.967070 6.794615 6.801368 6.565506 31 C 4.357265 4.882586 4.938079 5.007315 5.012707 32 C 3.781295 4.011107 4.511449 4.600291 4.916075 33 C 3.849442 4.646744 4.207416 4.408550 4.150024 34 C 2.427290 2.575094 3.198621 3.442519 3.932837 35 H 4.599755 4.622109 5.382548 5.416506 5.845342 36 C 2.551844 3.474460 2.813328 3.189399 2.958857 37 H 4.711493 5.598214 4.933573 5.137006 4.676219 38 C 1.563227 2.352965 2.366558 2.090952 2.320039 39 H 2.521675 2.191600 3.264312 3.683177 4.398561 40 H 2.732445 3.724743 2.543421 3.428310 3.033618 6 7 8 9 10 6 H 0.000000 7 C 2.158575 0.000000 8 H 2.764644 1.122415 0.000000 9 H 2.276248 1.121620 1.805855 0.000000 10 C 3.373519 1.515102 2.169354 2.156390 0.000000 11 H 3.746061 2.157444 2.567084 3.084213 1.124663 12 H 3.500775 2.163818 3.097479 2.459948 1.121772 13 C 4.624737 2.525401 2.717606 2.818332 1.516000 14 H 4.946804 3.020712 3.389859 2.901501 2.165161 15 H 4.726853 2.587999 2.321377 2.850299 2.175601 16 C 5.848530 3.801013 3.910578 4.278838 2.506146 17 H 6.749413 4.666803 4.740698 4.959732 3.441746 18 H 5.930949 4.092229 4.440421 4.611786 2.608305 19 C 6.244208 4.236562 4.013133 4.954985 3.202796 20 H 5.451961 3.560873 3.203222 4.425659 2.814395 21 H 6.912495 4.835344 4.420475 5.442243 3.986735 22 C 7.212718 5.380833 5.257806 6.197239 4.222520 23 H 8.114601 6.203128 6.118783 6.911616 4.947473 24 H 6.888375 5.241540 5.321096 6.095735 3.986861 25 C 7.820168 6.127396 5.801868 7.053221 5.219064 26 H 7.809013 6.056845 5.541083 6.943962 5.341555 27 H 8.916645 7.209572 6.903990 8.111097 6.226426 28 C 7.474353 6.117222 5.838237 7.162552 5.368362 29 H 8.177328 6.905456 6.499252 7.964800 6.307557 30 H 7.914626 6.659794 6.544121 7.701212 5.774590 31 C 6.091625 4.920750 4.657399 6.014684 4.394076 32 C 5.598409 4.427067 3.885855 5.493968 4.273670 33 C 5.482307 4.653657 4.689911 5.749484 4.107372 34 C 4.340616 3.528814 2.984448 4.586024 3.819874 35 H 6.361074 5.065138 4.348687 6.057672 4.950631 36 C 4.198365 3.775123 3.921737 4.853436 3.599368 37 H 6.192162 5.429480 5.601965 6.482092 4.703110 38 C 3.146224 2.457122 2.475153 3.558759 2.652748 39 H 4.372125 3.795568 3.053508 4.726492 4.424049 40 H 4.271120 4.359955 4.629836 5.359819 4.324819 11 12 13 14 15 11 H 0.000000 12 H 1.804669 0.000000 13 C 2.168616 2.163182 0.000000 14 H 3.053018 2.340615 1.121457 0.000000 15 H 2.741990 3.057785 1.121934 1.803129 0.000000 16 C 2.546967 2.990558 1.518025 2.165974 2.165729 17 H 3.643059 3.798540 2.167333 2.358486 2.643438 18 H 2.466703 2.737466 2.164721 2.641248 3.080275 19 C 2.815435 3.977461 2.504974 3.439931 2.609051 20 H 2.280223 3.767113 2.538991 3.634713 2.454669 21 H 3.773228 4.824760 2.998440 3.804544 2.751121 22 C 3.546047 4.809065 3.795509 4.663687 4.090262 23 H 4.416321 5.419812 4.283468 4.967705 4.622969 24 H 3.177788 4.381678 3.897704 4.731580 4.429392 25 C 4.404858 5.945235 4.930831 5.909364 4.983102 26 H 4.648238 6.213003 4.914626 5.912224 4.713202 27 H 5.425898 6.882257 5.848192 6.754710 5.935281 28 C 4.362366 6.059546 5.502500 6.555685 5.605910 29 H 5.318502 7.066547 6.422030 7.499648 6.388247 30 H 4.719552 6.292622 6.006316 6.996061 6.289753 31 C 3.352864 5.133445 4.833657 5.926276 4.913490 32 C 3.430332 5.208063 4.651827 5.768669 4.432946 33 C 2.995047 4.601660 4.926882 5.930887 5.244921 34 C 3.146408 4.737520 4.520312 5.564409 4.268371 35 H 4.225198 5.960938 5.055205 6.161036 4.646880 36 C 2.641945 4.049008 4.745169 5.678325 5.034945 37 H 3.593513 5.000527 5.510845 6.440811 5.980172 38 C 1.984328 3.344406 3.796359 4.717743 3.902564 39 H 3.954197 5.376332 5.062138 6.046232 4.617776 40 H 3.470450 4.586126 5.611849 6.462543 5.953881 16 17 18 19 20 16 C 0.000000 17 H 1.121483 0.000000 18 H 1.121829 1.803262 0.000000 19 C 1.515250 2.164706 2.174580 0.000000 20 H 2.166743 3.049058 2.745608 1.124706 0.000000 21 H 2.163675 2.338023 3.055349 1.121818 1.804442 22 C 2.525871 3.030397 2.583646 1.514993 2.155285 23 H 2.824493 2.921130 2.844563 2.159528 3.084950 24 H 2.717947 3.402126 2.320137 2.168583 2.562461 25 C 3.865746 4.386121 4.036619 2.508292 2.677230 26 H 4.030939 4.485276 4.482462 2.528583 2.554775 27 H 4.632845 4.970747 4.727015 3.378597 3.740870 28 C 4.673986 5.431993 4.658437 3.428923 3.154948 29 H 5.648359 6.359240 5.730476 4.292805 3.952154 30 H 5.068323 5.810231 4.807846 4.030961 3.906981 31 C 4.387926 5.344402 4.400513 3.318559 2.621408 32 C 4.536031 5.475843 4.842943 3.417217 2.438284 33 C 4.633356 5.687803 4.359611 3.975429 3.302814 34 C 4.856126 5.871907 5.159748 4.092300 2.978853 35 H 4.868994 5.667225 5.347605 3.568200 2.709064 36 C 4.890988 6.008562 4.673152 4.503906 3.653087 37 H 5.034975 6.033298 4.546663 4.486056 4.029976 38 C 4.316382 5.413477 4.370228 4.052744 3.075498 39 H 5.583509 6.539257 6.010806 4.836538 3.715958 40 H 5.832139 6.949838 5.512526 5.547787 4.720133 21 22 23 24 25 21 H 0.000000 22 C 2.165155 0.000000 23 H 2.465863 1.121612 0.000000 24 H 3.098136 1.122381 1.806684 0.000000 25 C 2.799461 1.517323 2.165883 2.169936 0.000000 26 H 2.429128 2.167344 2.758556 3.041099 1.122183 27 H 3.513020 2.162934 2.289413 2.761273 1.122502 28 C 3.972644 2.554741 3.416528 2.593239 1.523077 29 H 4.638246 3.496349 4.254310 3.684667 2.152801 30 H 4.705025 2.879659 3.576657 2.556637 2.168037 31 C 4.028140 3.009118 4.089723 2.859317 2.508036 32 C 3.886242 3.647164 4.732055 3.789681 3.132724 33 C 4.905265 3.678748 4.725171 3.093115 3.605519 34 C 4.623548 4.647219 5.747278 4.641012 4.448124 35 H 3.727378 3.834624 4.813633 4.252506 3.061467 36 C 5.431438 4.625534 5.693670 4.068526 4.746828 37 H 5.471078 3.882379 4.795300 3.075677 3.871869 38 C 4.853605 4.652203 5.712415 4.338970 4.931179 39 H 5.198293 5.539271 6.610156 5.639051 5.272274 40 H 6.496972 5.606278 6.647233 4.947584 5.711369 26 27 28 29 30 26 H 0.000000 27 H 1.805590 0.000000 28 C 2.164842 2.148429 0.000000 29 H 2.425132 2.473949 1.124710 0.000000 30 H 3.089587 2.423367 1.124012 1.806230 0.000000 31 C 2.832193 3.446389 1.476959 2.132267 2.141129 32 C 2.936208 4.161640 2.508370 2.798602 3.427485 33 C 4.132166 4.471282 2.544001 3.289013 2.629806 34 C 4.251112 5.523421 3.829145 4.180349 4.599430 35 H 2.512421 3.995674 2.730126 2.717479 3.806589 36 C 5.088221 5.718744 3.832986 4.502446 4.044801 37 H 4.622997 4.541877 2.772110 3.551172 2.393880 38 C 5.013952 6.017152 4.374501 5.047312 4.861159 39 H 4.897471 6.331665 4.720407 4.913044 5.562735 40 H 6.103246 6.627681 4.670865 5.264026 4.730185 31 32 33 34 35 31 C 0.000000 32 C 1.393154 0.000000 33 C 1.430757 2.396467 0.000000 34 C 2.459063 1.446622 2.746929 0.000000 35 H 2.143984 1.075947 3.385778 2.192928 0.000000 36 C 2.468257 2.755776 1.420529 2.301967 3.830222 37 H 2.177901 3.379846 1.076602 3.821425 4.291800 38 C 2.955156 2.625313 2.495391 1.670315 3.572002 39 H 3.435020 2.226036 3.788031 1.074763 2.588978 40 H 3.376228 3.694782 2.167970 3.098858 4.753101 36 37 38 39 40 36 C 0.000000 37 H 2.170946 0.000000 38 C 1.467195 3.410753 0.000000 39 H 3.209997 4.854970 2.399197 0.000000 40 H 1.075441 2.568968 2.215642 3.834626 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): 0.7057844 0.4764596 0.3274554 Leave Link 202 at Thu Nov 12 13:29:57 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 13:29:57 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= 555.185720429 ECS= 6.341488744 EG= 0.730816291 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.258025464 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 649.6978769722 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 Thu Nov 12 13:29:57 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 13:29:57 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:29:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 13:29:58 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= 0.172951789953913 DIIS: error= 3.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.172951789953913 IErMin= 1 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 7.40D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-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=6.81D-04 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.169811459610628 Delta-E= -0.003140330343 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.169811459610628 IErMin= 2 ErrMin= 1.58D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 7.40D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: -0.586D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=9.03D-03 DE=-3.14D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.168862510073495 Delta-E= -0.000948949537 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.168862510073495 IErMin= 3 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 9.93D-06 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.197D+00-0.698D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D+00-0.696D+00 0.150D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=2.94D-03 DE=-9.49D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.168747480568982 Delta-E= -0.000115029505 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.168747480568982 IErMin= 4 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 9.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.110D-01 0.795D-02-0.339D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.110D-01 0.794D-02-0.339D+00 0.132D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.76D-03 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.168716748337829 Delta-E= -0.000030732231 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.168716748337829 IErMin= 5 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 9.31D-07 BMatP= 2.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.494D-01 0.154D+00-0.157D+00-0.964D+00 0.202D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.494D-01 0.154D+00-0.157D+00-0.963D+00 0.201D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=2.02D-03 DE=-3.07D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.168695755389763 Delta-E= -0.000020992948 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.168695755389763 IErMin= 6 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 9.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-02-0.343D-01 0.982D-01-0.580D-01-0.571D+00 0.156D+01 Coeff: 0.922D-02-0.343D-01 0.982D-01-0.580D-01-0.571D+00 0.156D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.21D-05 MaxDP=1.13D-03 DE=-2.10D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.168690164973441 Delta-E= -0.000005590416 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.168690164973441 IErMin= 7 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 8.39D-08 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.901D-02 0.223D-01 0.227D-02-0.770D-01-0.302D+00 Coeff-Com: 0.136D+01 Coeff: 0.254D-02-0.901D-02 0.223D-01 0.227D-02-0.770D-01-0.302D+00 Coeff: 0.136D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=5.22D-04 DE=-5.59D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.168689101295286 Delta-E= -0.000001063678 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.168689101295286 IErMin= 8 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 8.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.322D-02-0.642D-02 0.645D-02 0.302D-01-0.108D+00 Coeff-Com: -0.185D+00 0.126D+01 Coeff: -0.100D-02 0.322D-02-0.642D-02 0.645D-02 0.302D-01-0.108D+00 Coeff: -0.185D+00 0.126D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.68D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.168688971743677 Delta-E= -0.000000129552 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.168688971743677 IErMin= 9 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.509D-03-0.108D-02 0.821D-03 0.385D-02 0.123D-01 Coeff-Com: -0.339D-01-0.255D+00 0.127D+01 Coeff: -0.149D-03 0.509D-03-0.108D-02 0.821D-03 0.385D-02 0.123D-01 Coeff: -0.339D-01-0.255D+00 0.127D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=4.39D-05 DE=-1.30D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.168688959115457 Delta-E= -0.000000012628 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.168688959115457 IErMin=10 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-04-0.705D-04-0.230D-03 0.120D-02-0.462D-03-0.192D-02 Coeff-Com: 0.496D-02 0.314D-01-0.400D+00 0.137D+01 Coeff: 0.305D-04-0.705D-04-0.230D-03 0.120D-02-0.462D-03-0.192D-02 Coeff: 0.496D-02 0.314D-01-0.400D+00 0.137D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=1.85D-05 DE=-1.26D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.168688957421864 Delta-E= -0.000000001694 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.168688957421864 IErMin=11 ErrMin= 6.77D-07 ErrMax= 6.77D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.739D-04-0.139D-03 0.243D-03-0.436D-03 0.318D-03 Coeff-Com: -0.179D-02-0.108D-01 0.124D+00-0.682D+00 0.157D+01 Coeff: -0.205D-04 0.739D-04-0.139D-03 0.243D-03-0.436D-03 0.318D-03 Coeff: -0.179D-02-0.108D-01 0.124D+00-0.682D+00 0.157D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=8.44D-06 DE=-1.69D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.168688957137761 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.168688957137761 IErMin=12 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-05 0.266D-05 0.497D-06-0.447D-04 0.139D-03-0.237D-03 Coeff-Com: 0.511D-03 0.191D-02-0.253D-01 0.169D+00-0.638D+00 0.149D+01 Coeff: -0.137D-05 0.266D-05 0.497D-06-0.447D-04 0.139D-03-0.237D-03 Coeff: 0.511D-03 0.191D-02-0.253D-01 0.169D+00-0.638D+00 0.149D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.24D-06 DE=-2.84D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.168688957103541 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.168688957103541 IErMin=13 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05-0.439D-05 0.463D-07 0.527D-04-0.922D-04 0.861D-04 Coeff-Com: -0.530D-04-0.626D-04 0.258D-02-0.130D-01 0.932D-01-0.543D+00 Coeff-Com: 0.146D+01 Coeff: 0.136D-05-0.439D-05 0.463D-07 0.527D-04-0.922D-04 0.861D-04 Coeff: -0.530D-04-0.626D-04 0.258D-02-0.130D-01 0.932D-01-0.543D+00 Coeff: 0.146D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=8.46D-07 DE=-3.42D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.168688957100471 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.168688957100471 IErMin=14 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-05 0.789D-05-0.143D-04-0.114D-05 0.267D-04-0.265D-04 Coeff-Com: 0.367D-04 0.477D-04-0.877D-03 0.422D-02-0.199D-01 0.131D+00 Coeff-Com: -0.631D+00 0.152D+01 Coeff: -0.232D-05 0.789D-05-0.143D-04-0.114D-05 0.267D-04-0.265D-04 Coeff: 0.367D-04 0.477D-04-0.877D-03 0.422D-02-0.199D-01 0.131D+00 Coeff: -0.631D+00 0.152D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.14D-07 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.168688957096606 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.33D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.168688957096606 IErMin=15 ErrMin= 7.33D-09 ErrMax= 7.33D-09 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 4.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-06 0.440D-06-0.597D-06-0.232D-06 0.316D-06 0.726D-05 Coeff-Com: -0.629D-05-0.400D-04 0.231D-03-0.120D-02 0.594D-02-0.358D-01 Coeff-Com: 0.194D+00-0.723D+00 0.156D+01 Coeff: -0.148D-06 0.440D-06-0.597D-06-0.232D-06 0.316D-06 0.726D-05 Coeff: -0.629D-05-0.400D-04 0.231D-03-0.120D-02 0.594D-02-0.358D-01 Coeff: 0.194D+00-0.723D+00 0.156D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=1.01D-07 DE=-3.87D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.83D-09 MaxDP=1.01D-07 DE=-3.87D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.168688957097 A.U. after 16 cycles Convg = 0.5834D-08 -V/T = 1.0012 KE=-1.434042489250D+02 PE=-1.096969940412D+03 EE= 5.908450013217D+02 Leave Link 502 at Thu Nov 12 13:29:58 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 Thu Nov 12 13:29:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 13:29:59 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 198.3279653926 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 Thu Nov 12 13:29:59 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 1.938D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:29:59 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:29:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.904220510363 Leave Link 401 at Thu Nov 12 13:30:00 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 13:30:03 2009, MaxMem= 104857600 cpu: 1.4 (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 -0.000647 CU -0.000810 UV -0.000641 TOTAL -230.528961 ITN= 1 MaxIt= 64 E= -230.5268620825 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5299096642 DE=-3.05D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5306928702 DE=-7.83D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5309638488 DE=-2.71D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5311023987 DE=-1.39D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5311725183 DE=-7.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5312129509 DE=-4.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5312359837 DE=-2.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5312497179 DE=-1.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5312578790 DE=-8.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5312628261 DE=-4.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5312658273 DE=-3.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5312676690 DE=-1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5312688035 DE=-1.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5312695089 DE=-7.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5312699502 DE=-4.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5312702290 DE=-2.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5312704066 DE=-1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5312705210 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5312705954 DE=-7.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5312706444 DE=-4.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5312706770 DE=-3.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5312706989 DE=-2.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5312707138 DE=-1.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5312707241 DE=-1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5312707313 DE=-7.16D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6107142221 ( 1) 0.8575898 ( 3)-0.2529998 ( 13)-0.1872715 ( 31)-0.1812068 ( 2)-0.1654098 ( 64)-0.1253045 ( 17) 0.1165258 ( 36)-0.0979718 ( 9) 0.0899465 ( 101)-0.0721388 ( 4)-0.0719144 ( 20) 0.0623776 ( 67) 0.0621049 ( 41)-0.0512823 ( 78) 0.0505961 ( 62)-0.0457517 ( 105) 0.0446660 ( 69)-0.0430103 ( 7)-0.0425367 ( 43)-0.0420141 ( 42) 0.0409131 ( 23)-0.0368216 ( 73)-0.0363493 ( 47) 0.0352432 ( 60)-0.0332732 ( 48) 0.0328779 ( 6) 0.0317546 ( 142) 0.0312036 ( 11)-0.0292027 ( 30) 0.0290036 ( 5) 0.0271182 ( 10) 0.0270471 ( 57) 0.0269695 ( 88) 0.0269500 ( 29)-0.0260345 ( 171) 0.0258180 ( 135) 0.0257788 ( 160) 0.0248144 ( 84) 0.0238576 ( 14)-0.0225568 ( 85) 0.0196173 ( 93) 0.0191830 ( 50) 0.0186852 ( 116)-0.0179020 ( 58)-0.0173908 ( 34) 0.0166737 ( 51)-0.0165426 ( 145)-0.0155601 ( 120) 0.0153957 ( 95)-0.0152665 ( ( 2) EIGENVALUE -230.5312707363 ( 4) 0.7930187 ( 5)-0.2695344 ( 6) 0.2618441 ( 7) 0.1721302 ( 20)-0.1709445 ( 47)-0.1320481 ( 22)-0.1296780 ( 24)-0.1254197 ( 21)-0.1063637 ( 37) 0.0996111 ( 19)-0.0785471 ( 49) 0.0733745 ( 70)-0.0725456 ( 71) 0.0716481 ( 1) 0.0691429 ( 45) 0.0670738 ( 106)-0.0665966 ( 137)-0.0641407 ( 9) 0.0630281 ( 113)-0.0617609 ( 16)-0.0578100 ( 58) 0.0564246 ( 76) 0.0539291 ( 52)-0.0535363 ( 26) 0.0501873 ( 3)-0.0490734 ( 99)-0.0470964 ( 2) 0.0445325 ( 44)-0.0440546 ( 25)-0.0402520 ( 72) 0.0393521 ( 39)-0.0367081 ( 61)-0.0357031 ( 103) 0.0347244 ( 56)-0.0345726 ( 18) 0.0331764 ( 108) 0.0312219 ( 166) 0.0305087 ( 125)-0.0289433 ( 112) 0.0267252 ( 35) 0.0259717 ( 154)-0.0254409 ( 36)-0.0250665 ( 149)-0.0238026 ( 63)-0.0237152 ( 66)-0.0236814 ( 107) 0.0235704 ( 17) 0.0231968 ( 123)-0.0229903 ( 150)-0.0229205 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189147D+01 2 -0.793474D-03 0.109279D+01 3 0.269187D-01 0.992117D-02 0.167095D+01 4 -0.563586D-01 -0.190997D+00 0.311591D+00 0.962296D+00 5 -0.254214D-01 0.186812D+00 -0.117064D+00 0.499372D-01 0.275189D+00 6 -0.135227D-01 -0.355245D-01 -0.764266D-01 -0.216179D-01 -0.399238D-02 6 6 0.107310D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193089D+01 2 0.793118D-03 0.180700D+01 3 -0.269187D-01 -0.992062D-02 0.174601D+01 4 0.563587D-01 0.190996D+00 -0.311590D+00 0.266227D+00 5 0.254212D-01 -0.186812D+00 0.117065D+00 -0.499372D-01 0.181573D+00 6 0.135227D-01 0.355245D-01 0.764268D-01 0.216179D-01 0.399211D-02 6 6 0.682998D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191118D+01 2 -0.177860D-06 0.144989D+01 3 0.220983D-08 0.277891D-06 0.170848D+01 4 0.291251D-07 -0.476805D-06 0.343390D-06 0.614261D+00 5 -0.771228D-07 0.837572D-07 0.374010D-06 0.192070D-07 0.228381D+00 6 -0.121249D-07 0.276392D-07 0.603801D-07 -0.133941D-07 -0.132039D-06 6 6 0.878050D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:36:03 2009, MaxMem= 104857600 cpu: 354.1 (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 Thu Nov 12 13:36:03 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 Thu Nov 12 13:36:03 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= -0.0794435 Derivative Coupling -0.0025279925 0.0038803894 0.0019213911 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008796120 0.0012454011 0.0008926942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0200809709 0.0572467436 0.0196010145 -0.0388940797 -0.0368485988 -0.0388734703 0.0642492335 -0.0197274544 0.0244573478 0.0501788289 -0.0198286464 0.0336835951 -0.0019986881 -0.0016793724 0.0043705863 -0.0424380264 -0.0431229120 -0.0533502085 0.0044198571 0.0040503898 -0.0084057845 -0.0095240184 0.0539469623 0.0143062758 -0.0018016851 0.0028645208 -0.0024594043 -0.0007028465 -0.0020274230 0.0038559628 Unscaled Gradient Difference -0.0010637576 0.0040042691 -0.0014860233 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005694524 -0.0005340755 0.0023199703 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0175358486 0.0321586843 -0.0092641115 -0.0381380519 -0.0266125521 -0.0303138477 0.0044699689 -0.0146877965 -0.0043080465 0.0589666343 -0.0138001112 0.0031941324 -0.0044663990 -0.0035844989 0.0094799075 0.0130438670 0.0127975380 -0.0350389918 -0.0026478083 -0.0021389693 0.0037690196 -0.0258734076 -0.0045721142 0.0864031564 0.0122463846 -0.0021618598 -0.0163000661 0.0015678704 0.0191314862 -0.0084550995 Gradient of iOther State -0.0212806523 -0.0372020208 0.0068340758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018936866 -0.0007212122 -0.0037985659 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0296072275 -0.0356141205 0.0202604871 0.0315673168 0.0294985201 0.0190762069 -0.0249819979 0.0156456241 -0.0075214645 -0.0553909656 -0.0699774821 0.0464337322 0.0058099035 0.0052651326 -0.0100110425 -0.0068869748 -0.0187863647 0.0412192335 0.0060977045 0.0048048413 -0.0080499628 0.0489577541 0.1305957302 -0.1282183295 -0.0094639933 0.0003655348 0.0124082328 -0.0021416360 -0.0238741829 0.0113673969 Gradient of iVec State. -0.0223444099 -0.0331977516 0.0053480525 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024631390 -0.0012552877 -0.0014785956 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120713789 -0.0034554362 0.0109963756 -0.0065707350 0.0028859680 -0.0112376408 -0.0205120289 0.0009578276 -0.0118295109 0.0035756686 -0.0837775933 0.0496278646 0.0013435046 0.0016806337 -0.0005311350 0.0061568922 -0.0059888268 0.0061802417 0.0034498962 0.0026658720 -0.0042809432 0.0230843465 0.1260236160 -0.0418151731 0.0027823914 -0.0017963250 -0.0038918333 -0.0005737656 -0.0047426966 0.0029122974 The angle between DerCp and UGrDif has cos= 0.497 and it is: 1.050 rad or : 60.18 degrees. The length**2 of DerCp is:0.0275 and GrDif is:0.0192 But the length of DerCp is:0.1659 and GrDif is:0.1385 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1659) and UGrDif(L=0.1385) is 60.18 degs Angle of Force (L=0.1747) and UGrDif(L=0.1385) is 98.60 degs Angle of Force (L=0.1747) and DerCp (L=0.1659) is 74.17 degs Projected Gradient of iVec State. -0.0216246763 -0.0331693929 0.0037046421 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023079480 -0.0021154597 -0.0008037029 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0134470634 -0.0158979898 -0.0029518132 -0.0059004314 0.0080697945 -0.0068387594 -0.0495865003 0.0035226510 -0.0257686344 0.0073759638 -0.0807394570 0.0347916281 0.0001802559 0.0007836638 0.0018754900 0.0330046647 0.0210739404 0.0153536979 0.0000376786 -0.0003237344 0.0016032583 0.0153479018 0.0976331550 -0.0074792634 0.0095092065 -0.0042208099 -0.0104856851 0.0005168214 0.0053836389 -0.0030008581 Projected Ivec Gradient: RMS= 0.01442 MAX= 0.09763 Leave Link 1003 at Thu Nov 12 13:37:25 2009, MaxMem= 104857600 cpu: 81.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.126023616 RMS 0.015949696 Leave Link 716 at Thu Nov 12 13:37:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 13:37:28 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= 84.722258316 ECS= 2.064637094 EG= 0.217840459 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.004735869 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 118.2891577041 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 Thu Nov 12 13:37:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 13:37:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:37:29 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. Leave Link 401 at Thu Nov 12 13:37:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.207212703240103 DIIS: error= 3.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.207212703240103 IErMin= 1 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 6.27D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.35D-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=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.204431303744613 Delta-E= -0.002781399495 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.204431303744613 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 6.27D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.627D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.618D+00 0.162D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=9.10D-03 DE=-2.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.203530055227574 Delta-E= -0.000901248517 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.203530055227574 IErMin= 3 ErrMin= 3.04D-04 ErrMax= 3.04D-04 EMaxC= 1.00D-01 BMatC= 8.98D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.258D+00-0.833D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D+00-0.831D+00 0.157D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.57D-04 MaxDP=3.27D-03 DE=-9.01D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.203418462604759 Delta-E= -0.000111592623 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.203418462604759 IErMin= 4 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 8.98D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.878D-01 0.319D+00-0.875D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.877D-01 0.319D+00-0.873D+00 0.164D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.74D-04 MaxDP=2.12D-03 DE=-1.12D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.203385348288464 Delta-E= -0.000033114316 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.203385348288464 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 6.91D-07 BMatP= 1.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.258D-01 0.567D-01 0.114D+00-0.138D+01 0.224D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.258D-01 0.566D-01 0.114D+00-0.138D+01 0.224D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=2.33D-03 DE=-3.31D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.203366711887469 Delta-E= -0.000018636401 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.203366711887469 IErMin= 6 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 6.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.541D-01 0.245D-01 0.585D+00-0.139D+01 0.182D+01 Coeff: 0.192D-01-0.541D-01 0.245D-01 0.585D+00-0.139D+01 0.182D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=9.08D-04 DE=-1.86D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.203364376628159 Delta-E= -0.000002335259 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.203364376628159 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.193D-01-0.276D-01-0.878D-01 0.323D+00-0.735D+00 Coeff-Com: 0.151D+01 Coeff: -0.616D-02 0.193D-01-0.276D-01-0.878D-01 0.323D+00-0.735D+00 Coeff: 0.151D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=1.64D-04 DE=-2.34D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.203364228918701 Delta-E= -0.000000147709 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.203364228918701 IErMin= 8 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-03-0.294D-02 0.306D-02 0.277D-01-0.887D-01 0.208D+00 Coeff-Com: -0.649D+00 0.150D+01 Coeff: 0.955D-03-0.294D-02 0.306D-02 0.277D-01-0.887D-01 0.208D+00 Coeff: -0.649D+00 0.150D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=9.02D-06 MaxDP=5.15D-05 DE=-1.48D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.203364216691995 Delta-E= -0.000000012227 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.203364216691995 IErMin= 9 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 8.72D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-03 0.166D-02-0.293D-02-0.554D-02 0.290D-01-0.803D-01 Coeff-Com: 0.270D+00-0.820D+00 0.161D+01 Coeff: -0.499D-03 0.166D-02-0.293D-02-0.554D-02 0.290D-01-0.803D-01 Coeff: 0.270D+00-0.820D+00 0.161D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.66D-05 DE=-1.22D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.203364215775139 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.203364215775139 IErMin=10 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-04-0.317D-03 0.707D-03 0.107D-02-0.781D-02 0.252D-01 Coeff-Com: -0.947D-01 0.312D+00-0.779D+00 0.154D+01 Coeff: 0.829D-04-0.317D-03 0.707D-03 0.107D-02-0.781D-02 0.252D-01 Coeff: -0.947D-01 0.312D+00-0.779D+00 0.154D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=3.45D-06 DE=-9.17D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.203364215726623 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.203364215726623 IErMin=11 ErrMin= 7.51D-08 ErrMax= 7.51D-08 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 5.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-04 0.175D-03-0.402D-03-0.263D-03 0.330D-02-0.113D-01 Coeff-Com: 0.436D-01-0.145D+00 0.375D+00-0.898D+00 0.163D+01 Coeff: -0.467D-04 0.175D-03-0.402D-03-0.263D-03 0.330D-02-0.113D-01 Coeff: 0.436D-01-0.145D+00 0.375D+00-0.898D+00 0.163D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=7.85D-07 DE=-4.85D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.203364215723440 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.203364215723440 IErMin=12 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 2.66D-14 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.845D-04 0.208D-03 0.238D-04-0.144D-02 0.536D-02 Coeff-Com: -0.216D-01 0.731D-01-0.193D+00 0.492D+00-0.109D+01 0.174D+01 Coeff: 0.219D-04-0.845D-04 0.208D-03 0.238D-04-0.144D-02 0.536D-02 Coeff: -0.216D-01 0.731D-01-0.193D+00 0.492D+00-0.109D+01 0.174D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=2.75D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.203364215723113 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.34D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.203364215723113 IErMin=13 ErrMin= 7.34D-09 ErrMax= 7.34D-09 EMaxC= 1.00D-01 BMatC= 2.27D-15 BMatP= 2.66D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.555D-04-0.134D-03-0.172D-04 0.893D-03-0.329D-02 Coeff-Com: 0.130D-01-0.439D-01 0.115D+00-0.291D+00 0.654D+00-0.122D+01 Coeff-Com: 0.178D+01 Coeff: -0.146D-04 0.555D-04-0.134D-03-0.172D-04 0.893D-03-0.329D-02 Coeff: 0.130D-01-0.439D-01 0.115D+00-0.291D+00 0.654D+00-0.122D+01 Coeff: 0.178D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.68D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.203364215723141 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.62D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.203364215723113 IErMin=14 ErrMin= 1.62D-09 ErrMax= 1.62D-09 EMaxC= 1.00D-01 BMatC= 1.66D-16 BMatP= 2.27D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-05-0.271D-04 0.670D-04-0.635D-05-0.404D-03 0.155D-02 Coeff-Com: -0.623D-02 0.210D-01-0.555D-01 0.141D+00-0.321D+00 0.627D+00 Coeff-Com: -0.112D+01 0.172D+01 Coeff: 0.709D-05-0.271D-04 0.670D-04-0.635D-05-0.404D-03 0.155D-02 Coeff: -0.623D-02 0.210D-01-0.555D-01 0.141D+00-0.321D+00 0.627D+00 Coeff: -0.112D+01 0.172D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=2.49D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.41D-09 MaxDP=2.49D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.203364215723 A.U. after 15 cycles Convg = 0.3407D-08 -V/T = 1.0041 KE=-4.927217183062D+01 PE=-1.666793947555D+02 EE= 9.786577309776D+01 Leave Link 502 at Thu Nov 12 13:37:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 13:37:30 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: 0.203364215723 ONIOM: gridpoint 2 method: high system: model energy: -230.531270736335 ONIOM: gridpoint 3 method: low system: real energy: 0.168688957097 ONIOM: extrapolated energy = -230.565945994962 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=0.1665) and UGrDif(L=0.1382) is 59.85 degs Angle of Force (L=0.1647) and UGrDif(L=0.1382) is 97.79 degs Angle of Force (L=0.1647) and DerCp (L=0.1665) is 73.91 degs Conical Intersection: SCoef= 1.14963622 EDif= -0.07944349 (' Scaled Projected Gradient of iVec State. ') -0.0165612271 -0.0207131590 0.0015283861 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021465301 -0.0019342353 0.0013003986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0074111331 0.0207054658 -0.0121678441 -0.0493450653 -0.0225267680 -0.0416009569 -0.0427662730 -0.0133463154 -0.0298407541 0.0742590083 -0.0966263662 0.0393111640 -0.0048335897 -0.0032423684 0.0125210672 0.0462495479 0.0340256633 -0.0250707452 -0.0027723904 -0.0025798867 0.0055420284 -0.0199543372 0.0862211828 0.0893920197 0.0230457893 -0.0065366977 -0.0286436628 0.0022362005 0.0265534848 -0.0122711009 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:37:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016561227 0.020713159 -0.001528386 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 0.002146530 0.001934235 -0.001300399 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.007411133 -0.020705466 0.012167844 32 6 0.049345065 0.022526768 0.041600957 33 6 0.042766273 0.013346315 0.029840754 34 6 -0.074259008 0.096626366 -0.039311164 35 1 0.004833590 0.003242368 -0.012521067 36 6 -0.046249548 -0.034025663 0.025070745 37 1 0.002772390 0.002579887 -0.005542028 38 6 0.019954337 -0.086221183 -0.089392020 39 1 -0.023045789 0.006536698 0.028643663 40 1 -0.002236201 -0.026553485 0.012271101 ------------------------------------------------------------------- Cartesian Forces: Max 0.096626366 RMS 0.019906776 Leave Link 716 at Thu Nov 12 13:37:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079117132 RMS 0.011897798 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 --- 0.00364 0.00456 0.00525 0.00532 0.00541 Eigenvalues --- 0.00601 0.00769 0.00927 0.01089 0.01715 Eigenvalues --- 0.01813 0.01861 0.02062 0.02100 0.02202 Eigenvalues --- 0.02591 0.03004 0.03518 0.03594 0.03682 Eigenvalues --- 0.03704 0.03791 0.04151 0.04246 0.04414 Eigenvalues --- 0.04801 0.04860 0.04915 0.04954 0.04978 Eigenvalues --- 0.04991 0.05146 0.05261 0.05649 0.05978 Eigenvalues --- 0.06567 0.06923 0.07188 0.07965 0.08195 Eigenvalues --- 0.08202 0.08233 0.08306 0.08447 0.08461 Eigenvalues --- 0.08648 0.08653 0.08837 0.09598 0.09624 Eigenvalues --- 0.10838 0.11763 0.12097 0.12140 0.12205 Eigenvalues --- 0.12257 0.12331 0.12644 0.13070 0.14237 Eigenvalues --- 0.14981 0.15744 0.15996 0.15998 0.16038 Eigenvalues --- 0.18428 0.19905 0.20685 0.21754 0.21906 Eigenvalues --- 0.21931 0.21945 0.23404 0.24025 0.24793 Eigenvalues --- 0.29769 0.29854 0.29941 0.30326 0.30401 Eigenvalues --- 0.30577 0.30639 0.30664 0.30764 0.31089 Eigenvalues --- 0.31090 0.31093 0.31094 0.31163 0.31163 Eigenvalues --- 0.31311 0.31311 0.31321 0.31322 0.31343 Eigenvalues --- 0.31343 0.31373 0.31374 0.31383 0.31383 Eigenvalues --- 0.31400 0.31401 0.31415 0.31416 0.35001 Eigenvalues --- 0.36478 0.36482 0.36489 0.36493 0.40332 Eigenvalues --- 0.41570 0.44053 0.44795 2.445051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 56.48 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.018 Iteration 1 RMS(Cart)= 0.02958788 RMS(Int)= 0.00075310 Iteration 2 RMS(Cart)= 0.00079626 RMS(Int)= 0.00016609 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00016609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12396 -0.00002 0.00000 -0.00002 -0.00002 2.12394 R2 2.12546 0.00001 0.00000 0.00001 0.00001 2.12547 R3 2.87947 0.00001 0.00000 0.00048 0.00051 2.87998 R4 2.95407 -0.02382 0.00000 -0.01298 -0.01290 2.94117 R5 2.12066 0.00000 0.00000 0.00001 0.00001 2.12066 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86935 0.00015 0.00000 -0.00007 -0.00009 2.86926 R8 2.12106 0.00001 0.00000 0.00001 0.00001 2.12107 R9 2.11955 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86313 0.00242 0.00000 -0.00043 -0.00049 2.86263 R11 2.12531 -0.00001 0.00000 -0.00001 -0.00001 2.12529 R12 2.11984 -0.00002 0.00000 -0.00001 -0.00001 2.11983 R13 2.86483 0.00017 0.00000 -0.00023 -0.00026 2.86456 R14 2.11925 -0.00001 0.00000 -0.00001 -0.00001 2.11924 R15 2.12015 0.00003 0.00000 0.00003 0.00003 2.12018 R16 2.86865 0.00245 0.00000 -0.00064 -0.00072 2.86793 R17 2.11930 0.00001 0.00000 0.00001 0.00001 2.11931 R18 2.11995 -0.00003 0.00000 -0.00003 -0.00003 2.11992 R19 2.86341 0.00020 0.00000 -0.00064 -0.00069 2.86272 R20 2.12539 0.00001 0.00000 0.00001 0.00001 2.12540 R21 2.11993 0.00001 0.00000 0.00001 0.00001 2.11994 R22 2.86292 0.00260 0.00000 -0.00048 -0.00056 2.86236 R23 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R24 2.12099 -0.00001 0.00000 -0.00001 -0.00001 2.12098 R25 2.86733 0.00003 0.00000 -0.00068 -0.00073 2.86660 R26 2.12062 -0.00001 0.00000 0.00000 0.00000 2.12062 R27 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R28 2.87820 0.00007 0.00000 0.00010 0.00011 2.87831 R29 2.12539 -0.00001 0.00000 -0.00001 -0.00001 2.12539 R30 2.12407 0.00002 0.00000 0.00002 0.00002 2.12409 R31 2.79105 -0.00048 0.00000 0.00184 0.00193 2.79297 R32 2.63268 -0.02753 0.00000 -0.00603 -0.00578 2.62690 R33 2.70374 -0.00829 0.00000 0.01178 0.01196 2.71570 R34 2.73372 0.06735 0.00000 0.02684 0.02696 2.76068 R35 2.03324 -0.00008 0.00000 0.00007 0.00007 2.03331 R36 2.68441 0.06009 0.00000 0.01628 0.01620 2.70061 R37 2.03448 -0.00023 0.00000 0.00036 0.00036 2.03484 R38 3.15644 -0.07912 0.00000 -0.08333 -0.08317 3.07327 R39 2.03101 -0.00453 0.00000 -0.00073 -0.00073 2.03028 R40 2.77260 0.04044 0.00000 0.03112 0.03066 2.80326 R41 2.03229 -0.00274 0.00000 -0.00012 -0.00012 2.03217 A1 1.86465 -0.00016 0.00000 -0.00105 -0.00101 1.86364 A2 1.89766 0.00106 0.00000 -0.00030 -0.00039 1.89727 A3 2.11839 -0.00202 0.00000 0.00008 0.00007 2.11846 A4 1.88826 -0.00033 0.00000 -0.00097 -0.00107 1.88719 A5 2.13886 0.00243 0.00000 -0.00200 -0.00210 2.13676 A6 1.48812 -0.00102 0.00000 0.00599 0.00623 1.49435 A7 1.90648 0.00051 0.00000 0.00147 0.00144 1.90792 A8 1.87311 -0.00197 0.00000 -0.00261 -0.00263 1.87049 A9 1.99619 0.00247 0.00000 0.00271 0.00277 1.99897 A10 1.86911 0.00037 0.00000 -0.00054 -0.00053 1.86858 A11 1.91685 -0.00263 0.00000 0.00117 0.00118 1.91804 A12 1.89747 0.00119 0.00000 -0.00252 -0.00258 1.89490 A13 1.91352 0.00076 0.00000 0.00087 0.00085 1.91437 A14 1.90661 0.00089 0.00000 -0.00116 -0.00118 1.90543 A15 1.95596 -0.00279 0.00000 0.00070 0.00076 1.95672 A16 1.87046 -0.00043 0.00000 -0.00018 -0.00017 1.87029 A17 1.91595 0.00207 0.00000 0.00142 0.00140 1.91735 A18 1.89928 -0.00041 0.00000 -0.00172 -0.00173 1.89754 A19 1.89765 0.00076 0.00000 0.00057 0.00056 1.89821 A20 1.90911 -0.00196 0.00000 -0.00037 -0.00033 1.90878 A21 1.96960 0.00202 0.00000 -0.00035 -0.00041 1.96919 A22 1.86579 0.00031 0.00000 0.00013 0.00012 1.86592 A23 1.91160 -0.00066 0.00000 0.00057 0.00059 1.91219 A24 1.90720 -0.00054 0.00000 -0.00051 -0.00049 1.90671 A25 1.91019 -0.00117 0.00000 0.00060 0.00065 1.91084 A26 1.92387 -0.00155 0.00000 -0.00002 0.00000 1.92387 A27 1.94400 0.00461 0.00000 -0.00117 -0.00130 1.94270 A28 1.86715 0.00071 0.00000 0.00017 0.00015 1.86730 A29 1.90890 -0.00275 0.00000 0.00023 0.00029 1.90920 A30 1.90809 -0.00004 0.00000 0.00025 0.00026 1.90835 A31 1.91071 -0.00292 0.00000 0.00083 0.00090 1.91161 A32 1.90684 -0.00082 0.00000 -0.00033 -0.00028 1.90656 A33 1.94335 0.00621 0.00000 -0.00112 -0.00133 1.94202 A34 1.86744 0.00098 0.00000 0.00029 0.00026 1.86770 A35 1.91043 -0.00170 0.00000 0.00064 0.00071 1.91114 A36 1.92348 -0.00198 0.00000 -0.00024 -0.00019 1.92329 A37 1.90991 0.00001 0.00000 0.00008 0.00006 1.90998 A38 1.90870 -0.00045 0.00000 0.00007 0.00009 1.90879 A39 1.97102 0.00080 0.00000 -0.00014 -0.00013 1.97089 A40 1.86535 0.00011 0.00000 -0.00003 -0.00003 1.86531 A41 1.89485 0.00079 0.00000 -0.00038 -0.00039 1.89445 A42 1.91100 -0.00128 0.00000 0.00040 0.00041 1.91141 A43 1.90363 -0.00037 0.00000 -0.00026 -0.00025 1.90338 A44 1.91507 0.00155 0.00000 0.00090 0.00092 1.91599 A45 1.94817 -0.00200 0.00000 -0.00152 -0.00157 1.94660 A46 1.87176 -0.00030 0.00000 0.00030 0.00029 1.87205 A47 1.90945 0.00033 0.00000 -0.00028 -0.00025 1.90920 A48 1.91415 0.00085 0.00000 0.00092 0.00092 1.91506 A49 1.91084 -0.00281 0.00000 -0.00074 -0.00073 1.91011 A50 1.90458 0.00061 0.00000 -0.00029 -0.00031 1.90427 A51 1.99554 0.00383 0.00000 0.00255 0.00254 1.99808 A52 1.86928 0.00057 0.00000 -0.00041 -0.00042 1.86886 A53 1.90073 -0.00021 0.00000 -0.00050 -0.00050 1.90023 A54 1.87861 -0.00213 0.00000 -0.00076 -0.00076 1.87785 A55 1.88223 -0.00158 0.00000 -0.00303 -0.00308 1.87915 A56 1.90318 0.00225 0.00000 0.00132 0.00124 1.90443 A57 1.97976 -0.00116 0.00000 0.00390 0.00410 1.98386 A58 1.86538 -0.00014 0.00000 -0.00073 -0.00071 1.86467 A59 1.90832 0.00208 0.00000 -0.00170 -0.00177 1.90655 A60 1.92115 -0.00139 0.00000 -0.00007 -0.00013 1.92102 A61 2.12612 0.01632 0.00000 0.00892 0.00883 2.13494 A62 2.13038 0.01271 0.00000 0.00996 0.00976 2.14013 A63 2.02668 -0.02901 0.00000 -0.01880 -0.01872 2.00797 A64 2.09383 0.00662 0.00000 -0.00452 -0.00454 2.08929 A65 2.09407 -0.00152 0.00000 0.00191 0.00176 2.09583 A66 2.09516 -0.00512 0.00000 0.00225 0.00214 2.09730 A67 2.09294 -0.00086 0.00000 -0.00541 -0.00547 2.08748 A68 2.09318 0.00087 0.00000 0.00136 0.00137 2.09455 A69 2.09692 0.00006 0.00000 0.00417 0.00419 2.10112 A70 1.99966 0.02966 0.00000 0.00729 0.00634 2.00601 A71 2.15206 -0.00990 0.00000 0.01518 0.01457 2.16663 A72 2.09951 -0.02045 0.00000 -0.00499 -0.00588 2.09363 A73 2.08672 0.01406 0.00000 -0.00440 -0.00481 2.08191 A74 2.09361 -0.00560 0.00000 0.00022 0.00040 2.09401 A75 2.10245 -0.00829 0.00000 0.00386 0.00403 2.10647 A76 1.69715 0.02576 0.00000 0.01724 0.01741 1.71457 A77 2.00160 0.00129 0.00000 0.00704 0.00735 2.00894 A78 1.64358 -0.05182 0.00000 -0.02760 -0.02787 1.61572 D1 2.98875 -0.00033 0.00000 0.00784 0.00781 2.99656 D2 0.96805 0.00003 0.00000 0.00912 0.00910 0.97715 D3 -1.13832 -0.00162 0.00000 0.01247 0.01249 -1.12583 D4 0.96979 -0.00053 0.00000 0.00976 0.00977 0.97956 D5 -1.05092 -0.00016 0.00000 0.01104 0.01107 -1.03985 D6 3.12590 -0.00181 0.00000 0.01439 0.01445 3.14035 D7 -1.17265 -0.00272 0.00000 0.00997 0.01001 -1.16264 D8 3.08983 -0.00235 0.00000 0.01125 0.01130 3.10113 D9 0.98346 -0.00400 0.00000 0.01460 0.01469 0.99816 D10 -0.61376 -0.02319 0.00000 -0.01285 -0.01287 -0.62663 D11 -2.32407 0.02205 0.00000 0.00832 0.00843 -2.31563 D12 1.87055 -0.02281 0.00000 -0.01864 -0.01875 1.85180 D13 0.16024 0.02242 0.00000 0.00253 0.00256 0.16279 D14 -2.51749 -0.02356 0.00000 -0.01619 -0.01627 -2.53376 D15 2.05539 0.02168 0.00000 0.00498 0.00503 2.06042 D16 0.38509 -0.00086 0.00000 -0.01432 -0.01433 0.37076 D17 2.42995 -0.00042 0.00000 -0.01471 -0.01473 2.41523 D18 -1.74701 -0.00214 0.00000 -0.01721 -0.01722 -1.76422 D19 2.53562 -0.00044 0.00000 -0.00949 -0.00947 2.52615 D20 -1.70270 0.00000 0.00000 -0.00988 -0.00987 -1.71258 D21 0.40352 -0.00172 0.00000 -0.01238 -0.01236 0.39116 D22 -1.70771 -0.00079 0.00000 -0.01094 -0.01093 -1.71864 D23 0.33715 -0.00036 0.00000 -0.01133 -0.01133 0.32582 D24 2.44338 -0.00208 0.00000 -0.01383 -0.01382 2.42956 D25 0.89949 0.00003 0.00000 0.00437 0.00438 0.90387 D26 -1.13216 0.00032 0.00000 0.00410 0.00409 -1.12806 D27 3.02399 0.00105 0.00000 0.00525 0.00524 3.02924 D28 -1.23122 -0.00050 0.00000 0.00179 0.00179 -1.22942 D29 3.02032 -0.00021 0.00000 0.00152 0.00151 3.02183 D30 0.89328 0.00052 0.00000 0.00268 0.00266 0.89594 D31 3.00996 -0.00092 0.00000 0.00219 0.00221 3.01217 D32 0.97831 -0.00063 0.00000 0.00192 0.00193 0.98024 D33 -1.14872 0.00010 0.00000 0.00308 0.00308 -1.14565 D34 1.54305 -0.00205 0.00000 -0.00255 -0.00251 1.54053 D35 -0.50593 -0.00131 0.00000 -0.00311 -0.00309 -0.50902 D36 -2.62716 -0.00329 0.00000 -0.00262 -0.00255 -2.62971 D37 -2.62354 -0.00020 0.00000 -0.00166 -0.00166 -2.62520 D38 1.61067 0.00054 0.00000 -0.00221 -0.00223 1.60844 D39 -0.51056 -0.00144 0.00000 -0.00173 -0.00170 -0.51225 D40 -0.58507 -0.00052 0.00000 -0.00147 -0.00146 -0.58652 D41 -2.63404 0.00023 0.00000 -0.00203 -0.00203 -2.63608 D42 1.52792 -0.00176 0.00000 -0.00154 -0.00150 1.52642 D43 -2.74949 0.00067 0.00000 -0.00320 -0.00324 -2.75273 D44 -0.70975 -0.00030 0.00000 -0.00256 -0.00257 -0.71232 D45 1.41886 0.00072 0.00000 -0.00382 -0.00387 1.41499 D46 -0.63576 0.00035 0.00000 -0.00305 -0.00307 -0.63883 D47 1.40398 -0.00062 0.00000 -0.00242 -0.00240 1.40158 D48 -2.75059 0.00040 0.00000 -0.00367 -0.00370 -2.75429 D49 1.40332 -0.00039 0.00000 -0.00257 -0.00257 1.40075 D50 -2.84013 -0.00136 0.00000 -0.00194 -0.00190 -2.84203 D51 -0.71152 -0.00034 0.00000 -0.00319 -0.00320 -0.71471 D52 -0.49402 -0.00113 0.00000 0.00485 0.00487 -0.48915 D53 1.54381 -0.00125 0.00000 0.00490 0.00492 1.54873 D54 -2.60680 -0.00267 0.00000 0.00537 0.00541 -2.60139 D55 -2.60901 -0.00036 0.00000 0.00412 0.00413 -2.60489 D56 -0.57118 -0.00048 0.00000 0.00416 0.00417 -0.56701 D57 1.56139 -0.00190 0.00000 0.00463 0.00467 1.56606 D58 1.62492 0.00064 0.00000 0.00352 0.00350 1.62842 D59 -2.62043 0.00052 0.00000 0.00357 0.00355 -2.61688 D60 -0.48786 -0.00090 0.00000 0.00404 0.00404 -0.48382 D61 -1.15194 0.00042 0.00000 0.00166 0.00163 -1.15031 D62 0.89364 0.00073 0.00000 0.00239 0.00237 0.89601 D63 3.01928 0.00154 0.00000 0.00316 0.00311 3.02240 D64 3.00992 -0.00067 0.00000 0.00191 0.00191 3.01184 D65 -1.22768 -0.00036 0.00000 0.00264 0.00265 -1.22503 D66 0.89797 0.00045 0.00000 0.00341 0.00340 0.90136 D67 0.97933 -0.00053 0.00000 0.00194 0.00194 0.98128 D68 3.02492 -0.00023 0.00000 0.00267 0.00268 3.02760 D69 -1.13262 0.00058 0.00000 0.00344 0.00343 -1.12920 D70 0.42830 -0.00139 0.00000 -0.00366 -0.00365 0.42465 D71 2.46903 -0.00195 0.00000 -0.00475 -0.00474 2.46429 D72 -1.70959 -0.00169 0.00000 -0.00424 -0.00424 -1.71383 D73 -1.68027 0.00014 0.00000 -0.00216 -0.00216 -1.68242 D74 0.36047 -0.00042 0.00000 -0.00325 -0.00325 0.35722 D75 2.46503 -0.00015 0.00000 -0.00274 -0.00275 2.46228 D76 2.55448 -0.00018 0.00000 -0.00290 -0.00290 2.55157 D77 -1.68798 -0.00074 0.00000 -0.00399 -0.00399 -1.69197 D78 0.41658 -0.00047 0.00000 -0.00347 -0.00349 0.41310 D79 3.06698 -0.00211 0.00000 -0.00430 -0.00427 3.06271 D80 -1.19671 -0.00195 0.00000 -0.00611 -0.00611 -1.20282 D81 0.95089 -0.00288 0.00000 -0.00252 -0.00248 0.94841 D82 0.92359 -0.00096 0.00000 -0.00473 -0.00472 0.91888 D83 2.94309 -0.00081 0.00000 -0.00654 -0.00655 2.93654 D84 -1.19249 -0.00173 0.00000 -0.00295 -0.00293 -1.19542 D85 -1.09728 -0.00039 0.00000 -0.00358 -0.00356 -1.10084 D86 0.92222 -0.00023 0.00000 -0.00538 -0.00540 0.91682 D87 3.06982 -0.00116 0.00000 -0.00179 -0.00178 3.06804 D88 1.10822 -0.00028 0.00000 -0.00652 -0.00635 1.10187 D89 -2.02898 -0.00544 0.00000 -0.02957 -0.02971 -2.05868 D90 -0.99315 0.00103 0.00000 -0.00402 -0.00388 -0.99704 D91 2.15283 -0.00413 0.00000 -0.02708 -0.02723 2.12560 D92 -3.03728 0.00079 0.00000 -0.00209 -0.00191 -3.03919 D93 0.10870 -0.00437 0.00000 -0.02514 -0.02526 0.08344 D94 -3.07654 0.00817 0.00000 -0.02051 -0.02004 -3.09657 D95 0.08172 0.00959 0.00000 0.00481 0.00525 0.08697 D96 0.06091 0.01314 0.00000 0.00131 0.00174 0.06265 D97 -3.06401 0.01456 0.00000 0.02663 0.02702 -3.03699 D98 3.03177 0.00140 0.00000 0.00886 0.00933 3.04110 D99 -0.09198 -0.00274 0.00000 0.00078 0.00104 -0.09094 D100 -0.10567 -0.00358 0.00000 -0.01302 -0.01251 -0.11818 D101 3.05377 -0.00773 0.00000 -0.02109 -0.02080 3.03297 D102 0.57337 0.02822 0.00000 0.04910 0.04930 0.62266 D103 -2.83717 0.02270 0.00000 0.12019 0.12078 -2.71639 D104 -2.58491 0.02683 0.00000 0.02376 0.02399 -2.56092 D105 0.28775 0.02131 0.00000 0.09486 0.09547 0.38321 D106 -0.60614 -0.01837 0.00000 0.00236 0.00249 -0.60365 D107 2.50479 -0.01225 0.00000 -0.00938 -0.00943 2.49537 D108 2.51757 -0.01421 0.00000 0.01042 0.01078 2.52836 D109 -0.65469 -0.00809 0.00000 -0.00131 -0.00113 -0.65582 D110 -3.06088 -0.01366 0.00000 -0.05584 -0.05578 -3.11666 D111 -1.04411 -0.01781 0.00000 -0.05109 -0.05102 -1.09513 D112 0.34083 -0.00978 0.00000 -0.12792 -0.12737 0.21346 D113 2.35760 -0.01393 0.00000 -0.12317 -0.12261 2.23499 D114 2.80830 0.02351 0.00000 0.03650 0.03634 2.84464 D115 1.06407 0.01952 0.00000 0.02948 0.02936 1.09342 D116 -0.30247 0.01731 0.00000 0.04836 0.04841 -0.25406 D117 -2.04670 0.01332 0.00000 0.04134 0.04143 -2.00527 Item Value Threshold Converged? Maximum Force 0.079117 0.000450 NO RMS Force 0.011898 0.000300 NO Maximum Displacement 0.209532 0.001800 NO RMS Displacement 0.029657 0.001200 NO Predicted change in Energy=-2.999961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:37:36 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 -0.431552 1.518174 1.687872 2 1 0 -0.505453 0.458276 1.321268 3 1 0 -1.431266 1.778281 2.132826 4 6 0 -0.191893 2.433105 0.492841 5 1 0 -0.267707 3.502876 0.823277 6 1 0 -1.027286 2.253235 -0.235030 7 6 0 1.128734 2.205118 -0.220847 8 1 0 1.510010 1.174860 0.009420 9 1 0 0.962317 2.256410 -1.328867 10 6 0 2.169688 3.236632 0.162739 11 1 0 2.238442 3.281294 1.284404 12 1 0 1.835099 4.249560 -0.184224 13 6 0 3.537266 2.936089 -0.417984 14 1 0 3.621475 3.399386 -1.435785 15 1 0 3.668228 1.829610 -0.549616 16 6 0 4.644050 3.470837 0.472134 17 1 0 5.578310 3.608137 -0.132882 18 1 0 4.351463 4.482632 0.858301 19 6 0 4.922992 2.530892 1.626937 20 1 0 3.988039 1.958109 1.877453 21 1 0 5.693075 1.777009 1.315286 22 6 0 5.395168 3.251071 2.873009 23 1 0 6.397064 3.713203 2.671396 24 1 0 4.687044 4.085967 3.120465 25 6 0 5.505099 2.305893 4.054388 26 1 0 5.650400 1.257444 3.681647 27 1 0 6.415954 2.571740 4.654119 28 6 0 4.309203 2.332338 4.997293 29 1 0 4.471155 1.537506 5.776380 30 1 0 4.287900 3.317955 5.537228 31 6 0 3.015928 2.095986 4.322018 32 6 0 2.721228 0.899664 3.678331 33 6 0 1.962943 3.073734 4.300874 34 6 0 1.446779 0.747816 2.980540 35 1 0 3.412375 0.076457 3.727149 36 6 0 0.787409 2.828617 3.526038 37 1 0 2.066093 3.988451 4.859562 38 6 0 0.904122 2.092193 2.243622 39 1 0 0.972995 -0.197282 2.789213 40 1 0 -0.173357 3.142379 3.893351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123941 0.000000 3 H 1.124752 1.805040 0.000000 4 C 1.524019 2.164385 2.157404 0.000000 5 H 2.171039 3.094206 2.458255 1.122206 0.000000 6 H 2.143074 2.432335 2.448575 1.122511 1.805153 7 C 2.559217 2.846075 3.503650 1.518349 2.173573 8 H 2.589349 2.509288 3.677509 2.171025 3.040115 9 H 3.404200 3.522903 4.235701 2.163802 2.774592 10 C 3.470673 4.027136 4.356018 2.516284 2.539309 11 H 3.224941 3.936972 4.055321 2.693052 2.557835 12 H 4.012844 4.703033 4.705856 2.804749 2.448343 13 C 4.711330 5.050557 5.703811 3.871592 4.042251 14 H 5.451900 5.769142 6.394776 4.381218 4.498867 15 H 4.680976 4.774974 5.762202 4.043693 4.491796 16 C 5.572490 6.026104 6.521665 4.946075 4.924397 17 H 6.618272 7.003453 7.590518 5.921780 5.924629 18 H 5.688008 6.324509 6.509830 4.997620 4.722063 19 C 5.449812 5.818693 6.418641 5.240018 5.341720 20 H 4.445477 4.769728 5.428298 4.428837 4.648544 21 H 6.141406 6.337257 7.171095 5.978271 6.225078 22 C 6.193395 6.710062 7.022620 6.127766 6.027682 23 H 7.239853 7.749976 8.081877 7.056849 6.919462 24 H 5.903042 6.584775 6.613211 5.782766 5.492415 25 C 6.439311 6.856411 7.216921 6.719861 6.722956 26 H 6.405721 6.641128 7.267745 6.758924 6.945231 27 H 7.536376 7.967465 8.280421 7.810192 7.759748 28 C 5.838655 6.340834 6.439343 6.368682 6.304020 29 H 6.383792 6.766046 6.940608 7.103654 7.131109 30 H 6.350588 6.994877 6.831501 6.804215 6.558131 31 C 4.376952 4.907822 4.966995 5.006632 5.000279 32 C 3.779484 4.020203 4.517052 4.580945 4.884851 33 C 3.870549 4.670294 4.230755 4.422085 4.153750 34 C 2.406775 2.578415 3.172321 3.422585 3.896613 35 H 4.583991 4.613396 5.375773 5.385656 5.806532 36 C 2.565536 3.485831 2.822546 3.211814 2.978726 37 H 4.732876 5.620899 4.954944 5.156148 4.687643 38 C 1.556400 2.346769 2.358995 2.093492 2.319610 39 H 2.475579 2.184130 3.180278 3.680927 4.369830 40 H 2.751153 3.732333 2.557841 3.473742 3.092607 6 7 8 9 10 6 H 0.000000 7 C 2.156604 0.000000 8 H 2.767764 1.122420 0.000000 9 H 2.270465 1.121621 1.805749 0.000000 10 C 3.368372 1.514841 2.170158 2.154870 0.000000 11 H 3.745740 2.157635 2.567736 3.083516 1.124658 12 H 3.490149 2.163338 3.097896 2.458577 1.121765 13 C 4.618972 2.524719 2.719259 2.814611 1.515862 14 H 4.936239 3.019289 3.390489 2.896368 2.165515 15 H 4.725068 2.588073 2.323602 2.848041 2.175496 16 C 5.843517 3.799962 3.912522 4.274763 2.504605 17 H 6.743893 4.666361 4.742590 4.956303 3.441528 18 H 5.924232 4.091163 4.442501 4.607177 2.607003 19 C 6.240980 4.232827 4.012933 4.949653 3.197285 20 H 5.450061 3.555207 3.200571 4.418649 2.807359 21 H 6.913286 4.834892 4.423336 5.440720 3.984108 22 C 7.204409 5.372934 5.254070 6.188318 4.213015 23 H 8.105541 6.196345 6.116585 6.903682 4.938744 24 H 6.875450 5.231015 5.314762 6.084194 3.975751 25 C 7.814982 6.118853 5.796702 7.044058 5.209240 26 H 7.805348 6.047562 5.534881 6.934068 5.330596 27 H 8.911063 7.200999 6.898753 8.101710 6.216538 28 C 7.474060 6.112327 5.835591 7.157353 5.363598 29 H 8.178152 6.898131 6.492898 7.956965 6.300535 30 H 7.918572 6.661393 6.547228 7.702573 5.777418 31 C 6.094177 4.920471 4.659911 6.014612 4.395088 32 C 5.585508 4.409515 3.873460 5.477823 4.257346 33 C 5.494462 4.679354 4.714600 5.776093 4.146497 34 C 4.327490 3.531820 3.002319 4.591464 3.828420 35 H 6.336230 5.033178 4.318216 6.026464 4.923006 36 C 4.215426 3.813712 3.952679 4.891637 3.659091 37 H 6.207644 5.465297 5.634662 6.520348 4.757742 38 C 3.146425 2.477258 2.490033 3.576735 2.690998 39 H 4.376323 3.854379 3.146173 4.793672 4.485777 40 H 4.308515 4.415940 4.667953 5.417219 4.406383 11 12 13 14 15 11 H 0.000000 12 H 1.804742 0.000000 13 C 2.168925 2.162689 0.000000 14 H 3.053876 2.341013 1.121452 0.000000 15 H 2.741405 3.057782 1.121951 1.803240 0.000000 16 C 2.546107 2.987879 1.517642 2.165853 2.165601 17 H 3.642835 3.798117 2.167670 2.360156 2.642961 18 H 2.467719 2.733729 2.164166 2.639912 3.080189 19 C 2.808423 3.971046 2.503223 3.439258 2.608374 20 H 2.272359 3.759842 2.535483 3.631693 2.451419 21 H 3.768065 4.821412 2.999200 3.806839 2.753295 22 C 3.534048 4.797682 3.792315 4.661941 4.088672 23 H 4.405046 5.408676 4.280960 4.967023 4.622704 24 H 3.164533 4.368218 3.894204 4.729296 4.427033 25 C 4.392638 5.934019 4.926625 5.906418 4.979739 26 H 4.635105 6.201148 4.908173 5.906992 4.707438 27 H 5.413875 6.870872 5.843443 6.751373 5.931241 28 C 4.355928 6.053516 5.503238 6.557137 5.606406 29 H 5.310711 7.059237 6.418593 7.496925 6.383435 30 H 4.721030 6.294373 6.014468 7.005260 6.296732 31 C 3.352095 5.132101 4.842023 5.934462 4.922324 32 C 3.411176 5.189061 4.646799 5.763092 4.431381 33 C 3.036127 4.638428 4.976450 5.980471 5.289905 34 C 3.149939 4.735898 4.550674 5.591426 4.308957 35 H 4.197154 5.933079 5.037382 6.143408 4.629225 36 C 2.708383 4.108866 4.809218 5.742595 5.089999 37 H 3.648497 5.055820 5.578917 6.511345 6.040417 38 C 2.028416 3.378666 3.837936 4.757184 3.938453 39 H 3.995785 5.418390 5.165231 6.148257 4.745561 40 H 3.555654 4.678287 5.692003 6.547251 6.018397 16 17 18 19 20 16 C 0.000000 17 H 1.121489 0.000000 18 H 1.121811 1.803424 0.000000 19 C 1.514885 2.164916 2.174106 0.000000 20 H 2.166477 3.048443 2.746628 1.124712 0.000000 21 H 2.163426 2.337390 3.054366 1.121826 1.804433 22 C 2.525208 3.032560 2.581688 1.514696 2.154738 23 H 2.822863 2.923247 2.839687 2.159084 3.084494 24 H 2.719171 3.406896 2.321065 2.168999 2.561536 25 C 3.864071 4.385708 4.035350 2.506391 2.676093 26 H 4.026515 4.481248 4.478879 2.524406 2.551371 27 H 4.630013 4.969018 4.724602 3.375564 3.739143 28 C 4.678180 5.436634 4.664419 3.431539 3.158574 29 H 5.648247 6.358670 5.733725 4.290554 3.951195 30 H 5.079901 5.822328 4.822123 4.038958 3.915744 31 C 4.400296 5.357102 4.413284 3.330090 2.634370 32 C 4.537386 5.479424 4.842303 3.422994 2.443005 33 C 4.690978 5.745838 4.420558 4.025731 3.349418 34 C 4.891778 5.911377 5.185551 4.134690 3.023179 35 H 4.861477 5.662497 5.341026 3.566105 2.700625 36 C 4.961095 6.078493 4.749218 4.560513 3.704004 37 H 5.115009 6.115947 4.634353 4.553704 4.087681 38 C 4.361868 5.458378 4.417858 4.089507 3.108472 39 H 5.683361 6.650472 6.086383 4.939260 3.816739 40 H 5.917772 7.036275 5.610865 5.611001 4.773212 21 22 23 24 25 21 H 0.000000 22 C 2.165205 0.000000 23 H 2.466472 1.121610 0.000000 24 H 3.098718 1.122374 1.806872 0.000000 25 C 2.796021 1.516939 2.165361 2.170274 0.000000 26 H 2.423104 2.166469 2.758417 3.040316 1.122182 27 H 3.507415 2.162371 2.287899 2.762989 1.122501 28 C 3.972489 2.556554 3.416979 2.596240 1.523134 29 H 4.631610 3.495664 4.252494 3.687159 2.150515 30 H 4.708909 2.885927 3.580193 2.567080 2.169022 31 C 4.038478 3.015731 4.095367 2.862933 2.512302 32 C 3.896869 3.650700 4.737266 3.785257 3.141471 33 C 4.950668 3.721615 4.767132 3.136671 3.632796 34 C 4.675825 4.676283 5.778790 4.654261 4.477803 35 H 3.729685 3.839166 4.821712 4.250766 3.075218 36 C 5.482596 4.672939 5.742921 4.117350 4.775877 37 H 5.532393 3.946247 4.860159 3.146959 3.912298 38 C 4.888273 4.680664 5.743089 4.365144 4.949094 39 H 5.324419 5.608366 6.687772 5.678917 5.329777 40 H 6.551769 5.662277 6.707418 5.011109 5.741996 26 27 28 29 30 26 H 0.000000 27 H 1.805311 0.000000 28 C 2.164516 2.147902 0.000000 29 H 2.420116 2.472116 1.124706 0.000000 30 H 3.089546 2.421845 1.124021 1.805761 0.000000 31 C 2.837899 3.449175 1.477978 2.131842 2.141928 32 C 2.950944 4.171211 2.512744 2.805512 3.429007 33 C 4.156885 4.495118 2.557265 3.290629 2.644549 34 C 4.292052 5.551601 3.843368 4.193708 4.605891 35 H 2.530921 4.013378 2.739811 2.730390 3.814478 36 C 5.112874 5.746223 3.848886 4.505662 4.066666 37 H 4.657590 4.579363 2.791635 3.554153 2.417689 38 C 5.029103 6.034960 4.385766 5.050918 4.878553 39 H 4.979035 6.385230 4.733379 4.916277 5.558513 40 H 6.124863 6.657584 4.687025 5.262405 4.757728 31 32 33 34 35 31 C 0.000000 32 C 1.390096 0.000000 33 C 1.437086 2.385191 0.000000 34 C 2.465635 1.460887 2.723894 0.000000 35 H 2.142321 1.075982 3.378414 2.207197 0.000000 36 C 2.477222 2.735636 1.429102 2.249904 3.808579 37 H 2.184620 3.371218 1.076792 3.796840 4.289351 38 C 2.963016 2.604301 2.513326 1.626306 3.543356 39 H 3.432513 2.247251 3.736932 1.074378 2.627780 40 H 3.383819 3.668055 2.175905 3.031830 4.720696 36 37 38 39 40 36 C 0.000000 37 H 2.181407 0.000000 38 C 1.483419 3.433528 0.000000 39 H 3.119842 4.795995 2.354593 0.000000 40 H 1.075378 2.581577 2.232814 3.699538 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): 0.6984057 0.4770699 0.3251141 Leave Link 202 at Thu Nov 12 13:37:36 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 13:37:37 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= 554.356980705 ECS= 6.333527454 EG= 0.733372233 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.423880391 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 648.8637319000 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 Thu Nov 12 13:37:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 13:37:37 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:37:38 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 Thu Nov 12 13:37:38 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= 0.173134016983340 DIIS: error= 3.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.173134016983340 IErMin= 1 ErrMin= 3.21D-03 ErrMax= 3.21D-03 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-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=6.85D-04 MaxDP=1.19D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.169953798076676 Delta-E= -0.003180218907 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.169953798076676 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.579D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.571D+00 0.157D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=9.10D-03 DE=-3.18D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.168999433126942 Delta-E= -0.000954364950 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.168999433126942 IErMin= 3 ErrMin= 3.76D-04 ErrMax= 3.76D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: 0.187D+00-0.674D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D+00-0.671D+00 0.149D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=2.82D-03 DE=-9.54D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.168883061559882 Delta-E= -0.000116371567 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.168883061559882 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.213D-01-0.273D-01-0.276D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.212D-01-0.272D-01-0.275D+00 0.128D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.64D-03 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.168850847608496 Delta-E= -0.000032213951 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.168850847608496 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.18D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.471D-01 0.150D+00-0.162D+00-0.924D+00 0.198D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D-01 0.150D+00-0.161D+00-0.922D+00 0.198D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.13D-03 DE=-3.22D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.168826857869135 Delta-E= -0.000023989739 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.168826857869135 IErMin= 6 ErrMin= 6.36D-05 ErrMax= 6.36D-05 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-02-0.338D-01 0.971D-01-0.708D-01-0.621D+00 0.162D+01 Coeff: 0.902D-02-0.338D-01 0.971D-01-0.708D-01-0.621D+00 0.162D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.84D-05 MaxDP=1.47D-03 DE=-2.40D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.168818457829843 Delta-E= -0.000008400039 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.168818457829843 IErMin= 7 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 4.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.986D-02 0.252D-01-0.116D-01-0.746D-01-0.326D+00 Coeff-Com: 0.139D+01 Coeff: 0.269D-02-0.986D-02 0.252D-01-0.116D-01-0.746D-01-0.326D+00 Coeff: 0.139D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=7.74D-04 DE=-8.40D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.168816427302204 Delta-E= -0.000002030528 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.168816427302204 IErMin= 8 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.106D-03-0.173D-02 0.113D-01 0.249D-01-0.143D+00 Coeff-Com: -0.185D+00 0.129D+01 Coeff: 0.258D-03-0.106D-03-0.173D-02 0.113D-01 0.249D-01-0.143D+00 Coeff: -0.185D+00 0.129D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.11D-04 DE=-2.03D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.168816100181630 Delta-E= -0.000000327121 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.168816100181630 IErMin= 9 ErrMin= 5.30D-06 ErrMax= 5.30D-06 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04-0.277D-04-0.213D-03-0.104D-02 0.120D-01 0.179D-02 Coeff-Com: -0.697D-01-0.173D+00 0.123D+01 Coeff: -0.169D-04-0.277D-04-0.213D-03-0.104D-02 0.120D-01 0.179D-02 Coeff: -0.697D-01-0.173D+00 0.123D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=7.34D-05 DE=-3.27D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.168816067694252 Delta-E= -0.000000032487 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.168816067694252 IErMin=10 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.266D-03 0.321D-03-0.337D-03 0.214D-02-0.105D-02 Coeff-Com: 0.102D-01-0.121D-01-0.274D+00 0.127D+01 Coeff: 0.100D-03-0.266D-03 0.321D-03-0.337D-03 0.214D-02-0.105D-02 Coeff: 0.102D-01-0.121D-01-0.274D+00 0.127D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.88D-05 DE=-3.25D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.168816064462249 Delta-E= -0.000000003232 Rises=F Damp=F DIIS: error= 7.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.168816064462249 IErMin=11 ErrMin= 7.67D-07 ErrMax= 7.67D-07 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-05 0.212D-04-0.854D-04 0.175D-03-0.628D-03 0.539D-03 Coeff-Com: -0.189D-02 0.234D-02 0.590D-01-0.513D+00 0.145D+01 Coeff: -0.851D-05 0.212D-04-0.854D-04 0.175D-03-0.628D-03 0.539D-03 Coeff: -0.189D-02 0.234D-02 0.590D-01-0.513D+00 0.145D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=1.38D-05 DE=-3.23D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.168816063977033 Delta-E= -0.000000000485 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.168816063977033 IErMin=12 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.113D-03 0.209D-03 0.715D-04-0.272D-03-0.290D-04 Coeff-Com: 0.211D-03-0.130D-02-0.180D-01 0.169D+00-0.730D+00 0.158D+01 Coeff: 0.356D-04-0.113D-03 0.209D-03 0.715D-04-0.272D-03-0.290D-04 Coeff: 0.211D-03-0.130D-02-0.180D-01 0.169D+00-0.730D+00 0.158D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=6.44D-06 DE=-4.85D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.168816063907912 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 8.60D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.168816063907912 IErMin=13 ErrMin= 8.60D-08 ErrMax= 8.60D-08 EMaxC= 1.00D-01 BMatC= 5.60D-13 BMatP= 5.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05-0.710D-05 0.177D-04-0.755D-04 0.620D-04-0.108D-03 Coeff-Com: 0.150D-03 0.482D-03 0.333D-02-0.336D-01 0.174D+00-0.591D+00 Coeff-Com: 0.145D+01 Coeff: 0.195D-05-0.710D-05 0.177D-04-0.755D-04 0.620D-04-0.108D-03 Coeff: 0.150D-03 0.482D-03 0.333D-02-0.336D-01 0.174D+00-0.591D+00 Coeff: 0.145D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=1.70D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.168816063904956 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.168816063904956 IErMin=14 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 7.29D-14 BMatP= 5.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-05-0.917D-05 0.188D-04-0.134D-04-0.112D-05 0.344D-04 Coeff-Com: -0.426D-04-0.979D-04 0.162D-03 0.257D-02-0.179D-01 0.980D-01 Coeff-Com: -0.575D+00 0.149D+01 Coeff: 0.263D-05-0.917D-05 0.188D-04-0.134D-04-0.112D-05 0.344D-04 Coeff: -0.426D-04-0.979D-04 0.162D-03 0.257D-02-0.179D-01 0.980D-01 Coeff: -0.575D+00 0.149D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=5.15D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.168816063904274 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.168816063904274 IErMin=15 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 7.78D-15 BMatP= 7.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-06-0.263D-05 0.581D-05-0.129D-04 0.448D-05-0.904D-06 Coeff-Com: 0.137D-04 0.495D-04-0.277D-04-0.133D-02 0.722D-02-0.295D-01 Coeff-Com: 0.178D+00-0.703D+00 0.155D+01 Coeff: 0.799D-06-0.263D-05 0.581D-05-0.129D-04 0.448D-05-0.904D-06 Coeff: 0.137D-04 0.495D-04-0.277D-04-0.133D-02 0.722D-02-0.295D-01 Coeff: 0.178D+00-0.703D+00 0.155D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=1.64D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.66D-09 MaxDP=1.64D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.168816063904 A.U. after 16 cycles Convg = 0.6657D-08 -V/T = 1.0012 KE=-1.433906753746D+02 PE=-1.095327779291D+03 EE= 5.900235388296D+02 Leave Link 502 at Thu Nov 12 13:37:38 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 Thu Nov 12 13:37:39 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 13:37:40 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.5870185261 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 Thu Nov 12 13:37:40 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 1.962D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:37:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:37:41 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= -230.898577755423 Leave Link 401 at Thu Nov 12 13:37:42 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 Thu Nov 12 13:37:44 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 -0.000689 CU -0.000799 UV -0.000652 TOTAL -230.536628 ITN= 1 MaxIt= 64 E= -230.5344883237 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5376351225 DE=-3.15D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5384814455 DE=-8.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5387756247 DE=-2.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5389339130 DE=-1.58D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5390136364 DE=-7.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5390567796 DE=-4.31D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5390814073 DE=-2.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5390955762 DE=-1.42D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5391039104 DE=-8.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5391088260 DE=-4.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5391117602 DE=-2.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5391135173 DE=-1.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5391145786 DE=-1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5391152228 DE=-6.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5391156170 DE=-3.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5391158600 DE=-2.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5391160110 DE=-1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5391161058 DE=-9.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5391161659 DE=-6.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5391162043 DE=-3.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5391162292 DE=-2.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5391162455 DE=-1.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5391162563 DE=-1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5391162635 DE=-7.22D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6034046422 ( 1) 0.8511931 ( 3)-0.2581167 ( 13)-0.1969179 ( 31)-0.1823494 ( 2)-0.1796356 ( 64)-0.1250616 ( 9) 0.1137460 ( 17) 0.1114412 ( 36)-0.0974197 ( 101)-0.0740422 ( 67) 0.0627383 ( 41)-0.0530648 ( 78) 0.0516978 ( 4)-0.0494644 ( 62)-0.0453328 ( 43)-0.0452998 ( 105) 0.0452897 ( 69)-0.0448527 ( 20) 0.0446976 ( 23)-0.0441693 ( 42) 0.0412891 ( 73)-0.0390545 ( 6) 0.0377323 ( 48) 0.0368917 ( 30) 0.0343847 ( 60)-0.0317244 ( 142) 0.0311875 ( 88) 0.0289816 ( 57) 0.0288463 ( 135) 0.0266829 ( 171) 0.0265801 ( 160) 0.0265244 ( 10) 0.0265173 ( 84) 0.0250414 ( 7)-0.0248105 ( 11)-0.0246473 ( 47) 0.0244223 ( 29)-0.0239549 ( 85) 0.0219130 ( 14)-0.0217792 ( 50) 0.0202558 ( 93) 0.0201966 ( 116)-0.0182896 ( 34) 0.0176350 ( 51)-0.0172737 ( 95)-0.0172210 ( 120) 0.0170607 ( 152)-0.0157270 ( 145)-0.0157218 ( 55) 0.0148327 ( ( 2) EIGENVALUE -230.5391162684 ( 4) 0.8136710 ( 6) 0.2562934 ( 5)-0.2355311 ( 20)-0.1897246 ( 7) 0.1609714 ( 47)-0.1397298 ( 22)-0.1290332 ( 24)-0.1176084 ( 37) 0.1075300 ( 21)-0.0986844 ( 70)-0.0726620 ( 71) 0.0710572 ( 137)-0.0707302 ( 19)-0.0697879 ( 106)-0.0675108 ( 58) 0.0644842 ( 113)-0.0641210 ( 49) 0.0622608 ( 45) 0.0599062 ( 76) 0.0509658 ( 26) 0.0497192 ( 52)-0.0470390 ( 16)-0.0469495 ( 1) 0.0452604 ( 99)-0.0425176 ( 9) 0.0419099 ( 2) 0.0384939 ( 72) 0.0377293 ( 44)-0.0368959 ( 39)-0.0349147 ( 3)-0.0336651 ( 25)-0.0334134 ( 103) 0.0326074 ( 166) 0.0320178 ( 56)-0.0318656 ( 108) 0.0302665 ( 125)-0.0295184 ( 61)-0.0294532 ( 18) 0.0275258 ( 154)-0.0257442 ( 107) 0.0254098 ( 66)-0.0250525 ( 149)-0.0239257 ( 63)-0.0236728 ( 32)-0.0235942 ( 150)-0.0218950 ( 112) 0.0217829 ( 86)-0.0216704 ( 35) 0.0214957 ( 102)-0.0212304 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189701D+01 2 -0.268850D-02 0.105618D+01 3 0.247794D-01 0.218376D-01 0.170832D+01 4 -0.591287D-01 -0.126081D+00 0.331327D+00 0.984092D+00 5 -0.120338D-01 0.243906D+00 -0.314970D-01 0.402328D-01 0.249716D+00 6 -0.115940D-01 -0.206147D-01 -0.810082D-01 -0.246254D-01 -0.404796D-02 6 6 0.104678D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193011D+01 2 0.268821D-02 0.180259D+01 3 -0.247794D-01 -0.218371D-01 0.173319D+01 4 0.591287D-01 0.126080D+00 -0.331326D+00 0.275195D+00 5 0.120336D-01 -0.243906D+00 0.314977D-01 -0.402328D-01 0.188648D+00 6 0.115940D-01 0.206147D-01 0.810083D-01 0.246254D-01 0.404774D-02 6 6 0.702579D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191356D+01 2 -0.142346D-06 0.142939D+01 3 -0.492875D-08 0.250132D-06 0.172076D+01 4 0.372869D-07 -0.530764D-06 0.312462D-06 0.629643D+00 5 -0.863758D-07 0.468492D-07 0.385890D-06 0.423998D-07 0.219182D+00 6 -0.162415D-07 0.199608D-07 0.591626D-07 0.193947D-08 -0.109232D-06 6 6 0.874680D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:43:15 2009, MaxMem= 104857600 cpu: 330.0 (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 Thu Nov 12 13:43:15 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 Thu Nov 12 13:43:16 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0642884 Derivative Coupling -0.0025475564 0.0038789152 0.0014793842 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008525806 0.0011181367 0.0009970081 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0192972605 0.0538393274 0.0179695627 -0.0382868294 -0.0359912029 -0.0366691134 0.0614248162 -0.0179327958 0.0215572368 0.0519228312 -0.0219511721 0.0318963828 -0.0020813029 -0.0018549849 0.0054281423 -0.0406586430 -0.0410277065 -0.0528317460 0.0037303910 0.0040169982 -0.0077359136 -0.0116637749 0.0534726373 0.0176680834 -0.0011804858 0.0027594439 -0.0032652199 -0.0005096051 -0.0003275965 0.0035061925 Unscaled Gradient Difference -0.0005329546 0.0029486531 -0.0020264754 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003493522 -0.0008603517 0.0019657934 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0109242338 0.0188929616 -0.0130294818 -0.0298348847 -0.0187420859 -0.0202073759 -0.0133506735 -0.0095598046 -0.0112034437 0.0531865828 -0.0165768826 -0.0113771749 -0.0042979447 -0.0033760143 0.0088484113 0.0218876764 0.0357973161 -0.0178529637 -0.0037668742 -0.0035188017 0.0060609717 -0.0255270904 -0.0212677657 0.0861106651 0.0123882028 -0.0047525157 -0.0178120071 0.0011215460 0.0210152914 -0.0094769191 Gradient of iOther State -0.0188279768 -0.0360649234 0.0060723803 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0014878796 -0.0008419145 -0.0027262307 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0328105827 -0.0311423091 0.0223504524 0.0316116396 0.0284936868 0.0146518653 -0.0154160246 0.0148028695 -0.0015211520 -0.0604243634 -0.0616849980 0.0487129413 0.0059049855 0.0052189720 -0.0089243297 -0.0180271406 -0.0279757694 0.0360699971 0.0069208662 0.0056293475 -0.0083464932 0.0501610385 0.1244865045 -0.1325122782 -0.0119226263 0.0034998690 0.0141123838 -0.0013031011 -0.0244213349 0.0120604634 Gradient of iVec State. -0.0193609314 -0.0331162703 0.0040459049 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018372318 -0.0017022662 -0.0007604373 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0218863489 -0.0122493475 0.0093209706 0.0017767548 0.0097516009 -0.0055555106 -0.0287666981 0.0052430649 -0.0127245957 -0.0072377806 -0.0782618806 0.0373357664 0.0016070408 0.0018429577 -0.0000759184 0.0038605358 0.0078215467 0.0182170335 0.0031539920 0.0021105458 -0.0022855215 0.0246339481 0.1032187388 -0.0464016130 0.0004655765 -0.0012526467 -0.0036996233 -0.0001815551 -0.0034060434 0.0025835443 The angle between DerCp and UGrDif has cos= 0.218 and it is: 1.351 rad or : 77.43 degrees. The length**2 of DerCp is:0.0261 and GrDif is:0.0177 But the length of DerCp is:0.1615 and GrDif is:0.1332 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1615) and UGrDif(L=0.1332) is 77.43 degs Angle of Force (L=0.1575) and UGrDif(L=0.1332) is 108.60 degs Angle of Force (L=0.1575) and DerCp (L=0.1615) is 85.00 degs Projected Gradient of iVec State. -0.0191763328 -0.0325006343 0.0029585933 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0018471963 -0.0022424157 -0.0000953964 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0203949474 -0.0129493870 0.0009747282 -0.0046062561 0.0076550111 -0.0081582736 -0.0442108518 0.0041055064 -0.0208795561 0.0067580345 -0.0816997393 0.0274511970 0.0001372310 0.0007237026 0.0027668674 0.0195590931 0.0294153847 0.0191919785 0.0009757568 -0.0000095294 0.0014970942 0.0157923787 0.0857270025 -0.0131027780 0.0058525197 -0.0036888510 -0.0106498941 0.0003706757 0.0054639496 -0.0019545605 Projected Ivec Gradient: RMS= 0.01343 MAX= 0.08573 Leave Link 1003 at Thu Nov 12 13:44:37 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.103218739 RMS 0.014378625 Leave Link 716 at Thu Nov 12 13:44:37 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 Thu Nov 12 13:44:38 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.836113714 ECS= 2.058205462 EG= 0.220508039 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.114827215 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 118.3992490495 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 Thu Nov 12 13:44:40 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 Thu Nov 12 13:44:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:44:40 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. Leave Link 401 at Thu Nov 12 13:44:40 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= 0.210593401827808 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.210593401827808 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 6.31D-04 BMatP= 6.31D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-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=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.207801346130836 Delta-E= -0.002792055697 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.207801346130836 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 6.31D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.621D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.612D+00 0.161D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=9.12D-03 DE=-2.79D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.206901532016786 Delta-E= -0.000899814114 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.206901532016786 IErMin= 3 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 9.09D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.250D+00-0.816D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.249D+00-0.813D+00 0.156D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.57D-04 MaxDP=3.02D-03 DE=-9.00D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.206788928292667 Delta-E= -0.000112603724 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.206788928292667 IErMin= 4 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 9.09D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: -0.744D-01 0.279D+00-0.806D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.743D-01 0.278D+00-0.804D+00 0.160D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=1.98D-03 DE=-1.13D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.206753934412831 Delta-E= -0.000034993880 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.206753934412831 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 1.90D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.274D-01 0.557D-01 0.163D+00-0.161D+01 0.242D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.556D-01 0.163D+00-0.161D+01 0.242D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=2.79D-03 DE=-3.50D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.206730001055149 Delta-E= -0.000023933358 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.206730001055149 IErMin= 6 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 8.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-01-0.542D-01 0.145D-03 0.722D+00-0.157D+01 0.189D+01 Coeff: 0.199D-01-0.542D-01 0.145D-03 0.722D+00-0.157D+01 0.189D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=1.26D-03 DE=-2.39D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.206726212302982 Delta-E= -0.000003788752 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.206726212302982 IErMin= 7 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-02 0.223D-01-0.252D-01-0.103D+00 0.328D+00-0.731D+00 Coeff-Com: 0.152D+01 Coeff: -0.748D-02 0.223D-01-0.252D-01-0.103D+00 0.328D+00-0.731D+00 Coeff: 0.152D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=2.77D-04 DE=-3.79D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.206725931498042 Delta-E= -0.000000280805 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.206725931498042 IErMin= 8 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.511D-02 0.420D-03 0.547D-01-0.125D+00 0.243D+00 Coeff-Com: -0.709D+00 0.154D+01 Coeff: 0.191D-02-0.511D-02 0.420D-03 0.547D-01-0.125D+00 0.243D+00 Coeff: -0.709D+00 0.154D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=8.50D-05 DE=-2.81D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.206725908636145 Delta-E= -0.000000022862 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.206725908636145 IErMin= 9 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-03 0.135D-02 0.759D-04-0.165D-01 0.394D-01-0.841D-01 Coeff-Com: 0.254D+00-0.760D+00 0.157D+01 Coeff: -0.502D-03 0.135D-02 0.759D-04-0.165D-01 0.394D-01-0.841D-01 Coeff: 0.254D+00-0.760D+00 0.157D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=3.21D-05 DE=-2.29D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.206725906747764 Delta-E= -0.000000001888 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.206725906747764 IErMin=10 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.548D-03 0.175D-03 0.520D-02-0.129D-01 0.293D-01 Coeff-Com: -0.893D-01 0.286D+00-0.758D+00 0.154D+01 Coeff: 0.196D-03-0.548D-03 0.175D-03 0.520D-02-0.129D-01 0.293D-01 Coeff: -0.893D-01 0.286D+00-0.758D+00 0.154D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=8.15D-06 DE=-1.89D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.206725906635001 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.206725906635001 IErMin=11 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-05 0.473D-05 0.117D-03-0.939D-03 0.210D-02-0.629D-02 Coeff-Com: 0.219D-01-0.769D-01 0.234D+00-0.719D+00 0.154D+01 Coeff: -0.338D-05 0.473D-05 0.117D-03-0.939D-03 0.210D-02-0.629D-02 Coeff: 0.219D-01-0.769D-01 0.234D+00-0.719D+00 0.154D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=2.60D-06 DE=-1.13D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.206725906623433 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.206725906623433 IErMin=12 ErrMin= 5.09D-08 ErrMax= 5.09D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-06-0.503D-05 0.243D-04-0.116D-03 0.273D-03 0.821D-04 Coeff-Com: -0.121D-02 0.734D-02-0.335D-01 0.186D+00-0.768D+00 0.161D+01 Coeff: 0.838D-06-0.503D-05 0.243D-04-0.116D-03 0.273D-03 0.821D-04 Coeff: -0.121D-02 0.734D-02-0.335D-01 0.186D+00-0.768D+00 0.161D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=7.03D-07 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.206725906622197 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.206725906622197 IErMin=13 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-05-0.174D-04 0.176D-04 0.706D-04-0.268D-03 0.414D-03 Coeff-Com: -0.994D-03 0.164D-02 0.155D-02-0.488D-01 0.303D+00-0.898D+00 Coeff-Com: 0.164D+01 Coeff: 0.604D-05-0.174D-04 0.176D-04 0.706D-04-0.268D-03 0.414D-03 Coeff: -0.994D-03 0.164D-02 0.155D-02-0.488D-01 0.303D+00-0.898D+00 Coeff: 0.164D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.82D-07 DE=-1.24D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.206725906622168 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.37D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.206725906622168 IErMin=14 ErrMin= 3.37D-09 ErrMax= 3.37D-09 EMaxC= 1.00D-01 BMatC= 8.25D-16 BMatP= 1.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-05 0.495D-05-0.564D-06-0.489D-04 0.152D-03-0.290D-03 Coeff-Com: 0.876D-03-0.229D-02 0.374D-02 0.924D-02-0.110D+00 0.391D+00 Coeff-Com: -0.962D+00 0.167D+01 Coeff: -0.184D-05 0.495D-05-0.564D-06-0.489D-04 0.152D-03-0.290D-03 Coeff: 0.876D-03-0.229D-02 0.374D-02 0.924D-02-0.110D+00 0.391D+00 Coeff: -0.962D+00 0.167D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=5.32D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=6.78D-09 MaxDP=5.32D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.206725906622 A.U. after 15 cycles Convg = 0.6783D-08 -V/T = 1.0042 KE=-4.927319905529D+01 PE=-1.669069554241D+02 EE= 9.798763133651D+01 Leave Link 502 at Thu Nov 12 13:44:40 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 Thu Nov 12 13:44:40 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: 0.206725906622 ONIOM: gridpoint 2 method: high system: model energy: -230.539116268360 ONIOM: gridpoint 3 method: low system: real energy: 0.168816063904 ONIOM: extrapolated energy = -230.577026111078 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=0.1621) and UGrDif(L=0.1326) is 77.25 degs Angle of Force (L=0.1481) and UGrDif(L=0.1326) is 108.14 degs Angle of Force (L=0.1481) and DerCp (L=0.1621) is 85.49 degs Conical Intersection: SCoef= 0.96957183 EDif= -0.06428837 (' Scaled Projected Gradient of iVec State. ') -0.0142770263 -0.0214765069 0.0007887258 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0015853858 -0.0021910289 0.0012762913 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0092050967 0.0049038658 -0.0103974947 -0.0332456163 -0.0105591959 -0.0277565810 -0.0555583712 -0.0051770938 -0.0309624773 0.0575081457 -0.0976250388 0.0173989027 -0.0039243067 -0.0024707293 0.0111499413 0.0392848800 0.0621529322 0.0014952058 -0.0024801125 -0.0032278602 0.0070252530 -0.0137632951 0.0586290438 0.0681231191 0.0174251344 -0.0080853729 -0.0273819778 0.0014108571 0.0251269847 -0.0107589081 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:44:41 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 0.014277026 0.021476507 -0.000788726 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 0.001585386 0.002191029 -0.001276291 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.009205097 -0.004903866 0.010397495 32 6 0.033245616 0.010559196 0.027756581 33 6 0.055558371 0.005177094 0.030962477 34 6 -0.057508146 0.097625039 -0.017398903 35 1 0.003924307 0.002470729 -0.011149941 36 6 -0.039284880 -0.062152932 -0.001495206 37 1 0.002480113 0.003227860 -0.007025253 38 6 0.013763295 -0.058629044 -0.068123119 39 1 -0.017425134 0.008085373 0.027381978 40 1 -0.001410857 -0.025126985 0.010758908 ------------------------------------------------------------------- Cartesian Forces: Max 0.097625039 RMS 0.017283713 Leave Link 716 at Thu Nov 12 13:44:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070088466 RMS 0.011091157 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 --- 0.00367 0.00519 0.00526 0.00541 0.00579 Eigenvalues --- 0.00758 0.00889 0.01090 0.01270 0.01780 Eigenvalues --- 0.01807 0.01927 0.02100 0.02114 0.02486 Eigenvalues --- 0.02614 0.03028 0.03516 0.03610 0.03704 Eigenvalues --- 0.03706 0.03833 0.04196 0.04282 0.04446 Eigenvalues --- 0.04803 0.04860 0.04922 0.04960 0.04979 Eigenvalues --- 0.04993 0.05138 0.05304 0.05761 0.06213 Eigenvalues --- 0.06627 0.07037 0.07885 0.08182 0.08189 Eigenvalues --- 0.08218 0.08310 0.08357 0.08443 0.08460 Eigenvalues --- 0.08672 0.08681 0.09041 0.09631 0.09767 Eigenvalues --- 0.11650 0.12071 0.12094 0.12178 0.12206 Eigenvalues --- 0.12299 0.12342 0.12663 0.12986 0.14259 Eigenvalues --- 0.15023 0.15861 0.15992 0.16010 0.16042 Eigenvalues --- 0.18973 0.20425 0.20858 0.21760 0.21907 Eigenvalues --- 0.21934 0.21955 0.23587 0.24030 0.24837 Eigenvalues --- 0.29781 0.29852 0.29938 0.30326 0.30401 Eigenvalues --- 0.30577 0.30639 0.30663 0.30764 0.31089 Eigenvalues --- 0.31090 0.31093 0.31094 0.31163 0.31163 Eigenvalues --- 0.31311 0.31311 0.31321 0.31322 0.31343 Eigenvalues --- 0.31343 0.31373 0.31374 0.31383 0.31383 Eigenvalues --- 0.31400 0.31401 0.31415 0.31416 0.35005 Eigenvalues --- 0.36482 0.36483 0.36489 0.36511 0.40413 Eigenvalues --- 0.41725 0.44726 0.44970 2.895661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 54.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.099 Iteration 1 RMS(Cart)= 0.03151144 RMS(Int)= 0.00065966 Iteration 2 RMS(Cart)= 0.00083643 RMS(Int)= 0.00017916 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00017916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12394 0.00000 0.00000 -0.00003 -0.00003 2.12392 R2 2.12547 0.00000 0.00000 0.00001 0.00001 2.12548 R3 2.87998 0.00014 0.00000 0.00069 0.00072 2.88070 R4 2.94117 -0.02169 0.00000 -0.01941 -0.01928 2.92189 R5 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86926 -0.00003 0.00000 -0.00008 -0.00010 2.86916 R8 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R9 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R10 2.86263 0.00202 0.00000 -0.00050 -0.00062 2.86202 R11 2.12529 0.00000 0.00000 -0.00001 -0.00001 2.12529 R12 2.11983 0.00000 0.00000 -0.00001 -0.00001 2.11982 R13 2.86456 0.00001 0.00000 -0.00027 -0.00030 2.86426 R14 2.11924 0.00000 0.00000 -0.00001 -0.00001 2.11923 R15 2.12018 0.00001 0.00000 0.00003 0.00003 2.12021 R16 2.86793 0.00195 0.00000 -0.00082 -0.00096 2.86697 R17 2.11931 0.00000 0.00000 0.00001 0.00001 2.11932 R18 2.11992 -0.00001 0.00000 -0.00003 -0.00003 2.11988 R19 2.86272 0.00008 0.00000 -0.00085 -0.00090 2.86181 R20 2.12540 0.00000 0.00000 0.00001 0.00001 2.12541 R21 2.11994 0.00000 0.00000 0.00002 0.00002 2.11996 R22 2.86236 0.00209 0.00000 -0.00067 -0.00079 2.86157 R23 2.11954 0.00000 0.00000 0.00000 0.00000 2.11953 R24 2.12098 0.00000 0.00000 -0.00002 -0.00002 2.12096 R25 2.86660 -0.00001 0.00000 -0.00090 -0.00095 2.86565 R26 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 R27 2.12122 0.00000 0.00000 0.00000 0.00000 2.12121 R28 2.87831 0.00010 0.00000 0.00007 0.00008 2.87838 R29 2.12539 0.00000 0.00000 0.00000 0.00000 2.12538 R30 2.12409 0.00001 0.00000 0.00001 0.00001 2.12411 R31 2.79297 -0.00045 0.00000 0.00241 0.00254 2.79551 R32 2.62690 -0.02332 0.00000 -0.00404 -0.00365 2.62325 R33 2.71570 -0.02684 0.00000 0.00440 0.00465 2.72034 R34 2.76068 0.04413 0.00000 0.02407 0.02425 2.78492 R35 2.03331 0.00012 0.00000 0.00026 0.00026 2.03357 R36 2.70061 0.05823 0.00000 0.02103 0.02092 2.72153 R37 2.03484 -0.00066 0.00000 0.00010 0.00010 2.03494 R38 3.07327 -0.07009 0.00000 -0.10738 -0.10726 2.96601 R39 2.03028 -0.00431 0.00000 -0.00068 -0.00068 2.02960 R40 2.80326 0.00499 0.00000 0.02030 0.01977 2.82302 R41 2.03217 -0.00239 0.00000 0.00025 0.00025 2.03242 A1 1.86364 0.00002 0.00000 -0.00149 -0.00145 1.86219 A2 1.89727 0.00072 0.00000 -0.00013 -0.00025 1.89702 A3 2.11846 -0.00220 0.00000 -0.00012 -0.00008 2.11837 A4 1.88719 -0.00077 0.00000 -0.00162 -0.00168 1.88551 A5 2.13676 0.00218 0.00000 -0.00256 -0.00272 2.13404 A6 1.49435 0.00007 0.00000 0.00829 0.00856 1.50291 A7 1.90792 0.00046 0.00000 0.00205 0.00202 1.90994 A8 1.87049 -0.00204 0.00000 -0.00377 -0.00372 1.86676 A9 1.99897 0.00265 0.00000 0.00396 0.00392 2.00289 A10 1.86858 0.00039 0.00000 -0.00081 -0.00081 1.86777 A11 1.91804 -0.00264 0.00000 0.00145 0.00153 1.91956 A12 1.89490 0.00111 0.00000 -0.00338 -0.00345 1.89145 A13 1.91437 0.00081 0.00000 0.00124 0.00118 1.91555 A14 1.90543 0.00112 0.00000 -0.00161 -0.00165 1.90378 A15 1.95672 -0.00328 0.00000 0.00089 0.00105 1.95777 A16 1.87029 -0.00050 0.00000 -0.00023 -0.00020 1.87010 A17 1.91735 0.00225 0.00000 0.00218 0.00210 1.91945 A18 1.89754 -0.00030 0.00000 -0.00259 -0.00261 1.89493 A19 1.89821 0.00058 0.00000 0.00092 0.00092 1.89913 A20 1.90878 -0.00201 0.00000 -0.00070 -0.00060 1.90818 A21 1.96919 0.00237 0.00000 -0.00040 -0.00055 1.96863 A22 1.86592 0.00036 0.00000 0.00015 0.00013 1.86604 A23 1.91219 -0.00087 0.00000 0.00073 0.00077 1.91296 A24 1.90671 -0.00053 0.00000 -0.00067 -0.00062 1.90608 A25 1.91084 -0.00063 0.00000 0.00090 0.00098 1.91182 A26 1.92387 -0.00115 0.00000 -0.00014 -0.00010 1.92377 A27 1.94270 0.00302 0.00000 -0.00161 -0.00180 1.94090 A28 1.86730 0.00047 0.00000 0.00027 0.00024 1.86754 A29 1.90920 -0.00222 0.00000 0.00015 0.00025 1.90945 A30 1.90835 0.00039 0.00000 0.00050 0.00051 1.90886 A31 1.91161 -0.00245 0.00000 0.00129 0.00142 1.91304 A32 1.90656 -0.00090 0.00000 -0.00074 -0.00067 1.90589 A33 1.94202 0.00556 0.00000 -0.00123 -0.00158 1.94044 A34 1.86770 0.00087 0.00000 0.00035 0.00029 1.86799 A35 1.91114 -0.00141 0.00000 0.00115 0.00127 1.91241 A36 1.92329 -0.00188 0.00000 -0.00074 -0.00066 1.92263 A37 1.90998 0.00022 0.00000 -0.00010 -0.00013 1.90985 A38 1.90879 -0.00011 0.00000 0.00054 0.00058 1.90936 A39 1.97089 -0.00017 0.00000 -0.00078 -0.00079 1.97010 A40 1.86531 -0.00003 0.00000 0.00007 0.00006 1.86538 A41 1.89445 0.00081 0.00000 -0.00060 -0.00062 1.89384 A42 1.91141 -0.00071 0.00000 0.00090 0.00093 1.91234 A43 1.90338 -0.00042 0.00000 -0.00009 -0.00007 1.90330 A44 1.91599 0.00098 0.00000 0.00066 0.00066 1.91665 A45 1.94660 -0.00095 0.00000 -0.00135 -0.00137 1.94523 A46 1.87205 -0.00014 0.00000 0.00030 0.00029 1.87234 A47 1.90920 0.00010 0.00000 -0.00010 -0.00007 1.90913 A48 1.91506 0.00046 0.00000 0.00063 0.00061 1.91567 A49 1.91011 -0.00203 0.00000 -0.00038 -0.00031 1.90980 A50 1.90427 0.00043 0.00000 -0.00061 -0.00062 1.90365 A51 1.99808 0.00277 0.00000 0.00248 0.00238 2.00046 A52 1.86886 0.00041 0.00000 -0.00041 -0.00043 1.86844 A53 1.90023 -0.00014 0.00000 -0.00040 -0.00038 1.89985 A54 1.87785 -0.00155 0.00000 -0.00086 -0.00082 1.87703 A55 1.87915 -0.00114 0.00000 -0.00342 -0.00344 1.87572 A56 1.90443 0.00177 0.00000 0.00141 0.00127 1.90570 A57 1.98386 -0.00111 0.00000 0.00460 0.00486 1.98872 A58 1.86467 -0.00013 0.00000 -0.00090 -0.00087 1.86381 A59 1.90655 0.00157 0.00000 -0.00230 -0.00241 1.90413 A60 1.92102 -0.00090 0.00000 0.00020 0.00015 1.92118 A61 2.13494 0.01538 0.00000 0.00965 0.00950 2.14445 A62 2.14013 0.01210 0.00000 0.01042 0.01007 2.15021 A63 2.00797 -0.02757 0.00000 -0.02052 -0.02038 1.98759 A64 2.08929 0.00193 0.00000 -0.00951 -0.00949 2.07980 A65 2.09583 0.00041 0.00000 0.00332 0.00311 2.09894 A66 2.09730 -0.00242 0.00000 0.00520 0.00506 2.10236 A67 2.08748 -0.00226 0.00000 -0.00993 -0.01000 2.07748 A68 2.09455 0.00226 0.00000 0.00440 0.00440 2.09896 A69 2.10112 0.00004 0.00000 0.00563 0.00563 2.10675 A70 2.00601 0.03175 0.00000 0.01524 0.01442 2.02043 A71 2.16663 -0.01401 0.00000 0.00435 0.00420 2.17083 A72 2.09363 -0.01874 0.00000 -0.01039 -0.01072 2.08291 A73 2.08191 0.01792 0.00000 -0.00349 -0.00394 2.07796 A74 2.09401 -0.00715 0.00000 -0.00053 -0.00048 2.09353 A75 2.10647 -0.01041 0.00000 0.00507 0.00512 2.11159 A76 1.71457 0.02947 0.00000 0.03917 0.03958 1.75414 A77 2.00894 0.00043 0.00000 0.00964 0.01013 2.01907 A78 1.61572 -0.05524 0.00000 -0.03533 -0.03581 1.57991 D1 2.99656 -0.00047 0.00000 0.00813 0.00810 3.00466 D2 0.97715 -0.00006 0.00000 0.01006 0.01003 0.98718 D3 -1.12583 -0.00167 0.00000 0.01453 0.01459 -1.11124 D4 0.97956 -0.00046 0.00000 0.01081 0.01084 0.99040 D5 -1.03985 -0.00005 0.00000 0.01274 0.01277 -1.02709 D6 3.14035 -0.00166 0.00000 0.01721 0.01733 -3.12550 D7 -1.16264 -0.00270 0.00000 0.01090 0.01101 -1.15163 D8 3.10113 -0.00229 0.00000 0.01283 0.01293 3.11407 D9 0.99816 -0.00390 0.00000 0.01730 0.01750 1.01565 D10 -0.62663 -0.02417 0.00000 -0.02284 -0.02278 -0.64941 D11 -2.31563 0.02334 0.00000 -0.00427 -0.00420 -2.31983 D12 1.85180 -0.02419 0.00000 -0.03088 -0.03092 1.82088 D13 0.16279 0.02332 0.00000 -0.01232 -0.01233 0.15046 D14 -2.53376 -0.02477 0.00000 -0.02781 -0.02779 -2.56155 D15 2.06042 0.02274 0.00000 -0.00924 -0.00920 2.05122 D16 0.37076 -0.00096 0.00000 -0.02208 -0.02208 0.34869 D17 2.41523 -0.00044 0.00000 -0.02257 -0.02260 2.39263 D18 -1.76422 -0.00217 0.00000 -0.02635 -0.02632 -1.79054 D19 2.52615 -0.00049 0.00000 -0.01531 -0.01528 2.51087 D20 -1.71258 0.00003 0.00000 -0.01580 -0.01580 -1.72838 D21 0.39116 -0.00170 0.00000 -0.01958 -0.01952 0.37164 D22 -1.71864 -0.00086 0.00000 -0.01742 -0.01738 -1.73602 D23 0.32582 -0.00034 0.00000 -0.01791 -0.01790 0.30792 D24 2.42956 -0.00207 0.00000 -0.02169 -0.02163 2.40793 D25 0.90387 -0.00010 0.00000 0.00481 0.00482 0.90869 D26 -1.12806 0.00026 0.00000 0.00450 0.00448 -1.12358 D27 3.02924 0.00077 0.00000 0.00613 0.00608 3.03532 D28 -1.22942 -0.00048 0.00000 0.00108 0.00109 -1.22833 D29 3.02183 -0.00013 0.00000 0.00076 0.00076 3.02259 D30 0.89594 0.00039 0.00000 0.00239 0.00235 0.89830 D31 3.01217 -0.00098 0.00000 0.00161 0.00165 3.01382 D32 0.98024 -0.00062 0.00000 0.00130 0.00132 0.98156 D33 -1.14565 -0.00011 0.00000 0.00292 0.00292 -1.14273 D34 1.54053 -0.00181 0.00000 -0.00571 -0.00564 1.53490 D35 -0.50902 -0.00132 0.00000 -0.00650 -0.00646 -0.51548 D36 -2.62971 -0.00305 0.00000 -0.00596 -0.00583 -2.63554 D37 -2.62520 -0.00009 0.00000 -0.00428 -0.00429 -2.62948 D38 1.60844 0.00040 0.00000 -0.00508 -0.00511 1.60333 D39 -0.51225 -0.00133 0.00000 -0.00454 -0.00448 -0.51673 D40 -0.58652 -0.00046 0.00000 -0.00407 -0.00405 -0.59058 D41 -2.63608 0.00003 0.00000 -0.00487 -0.00488 -2.64095 D42 1.52642 -0.00171 0.00000 -0.00433 -0.00425 1.52217 D43 -2.75273 0.00057 0.00000 -0.00667 -0.00674 -2.75947 D44 -0.71232 -0.00030 0.00000 -0.00594 -0.00595 -0.71827 D45 1.41499 0.00036 0.00000 -0.00818 -0.00826 1.40673 D46 -0.63883 0.00025 0.00000 -0.00648 -0.00650 -0.64533 D47 1.40158 -0.00062 0.00000 -0.00575 -0.00572 1.39586 D48 -2.75429 0.00004 0.00000 -0.00799 -0.00803 -2.76232 D49 1.40075 -0.00023 0.00000 -0.00578 -0.00578 1.39497 D50 -2.84203 -0.00110 0.00000 -0.00505 -0.00499 -2.84702 D51 -0.71471 -0.00044 0.00000 -0.00729 -0.00730 -0.72201 D52 -0.48915 -0.00083 0.00000 0.00721 0.00724 -0.48191 D53 1.54873 -0.00080 0.00000 0.00754 0.00757 1.55631 D54 -2.60139 -0.00190 0.00000 0.00856 0.00864 -2.59275 D55 -2.60489 -0.00043 0.00000 0.00562 0.00563 -2.59926 D56 -0.56701 -0.00040 0.00000 0.00595 0.00596 -0.56104 D57 1.56606 -0.00150 0.00000 0.00696 0.00703 1.57309 D58 1.62842 0.00046 0.00000 0.00494 0.00490 1.63332 D59 -2.61688 0.00049 0.00000 0.00527 0.00524 -2.61165 D60 -0.48382 -0.00061 0.00000 0.00629 0.00630 -0.47752 D61 -1.15031 0.00035 0.00000 -0.00030 -0.00035 -1.15066 D62 0.89601 0.00049 0.00000 0.00039 0.00034 0.89635 D63 3.02240 0.00111 0.00000 0.00075 0.00066 3.02306 D64 3.01184 -0.00038 0.00000 0.00076 0.00076 3.01260 D65 -1.22503 -0.00024 0.00000 0.00144 0.00145 -1.22358 D66 0.90136 0.00038 0.00000 0.00180 0.00177 0.90313 D67 0.98128 -0.00041 0.00000 0.00052 0.00052 0.98180 D68 3.02760 -0.00027 0.00000 0.00120 0.00121 3.02881 D69 -1.12920 0.00035 0.00000 0.00156 0.00153 -1.12767 D70 0.42465 -0.00101 0.00000 -0.00234 -0.00232 0.42233 D71 2.46429 -0.00142 0.00000 -0.00340 -0.00336 2.46093 D72 -1.71383 -0.00124 0.00000 -0.00329 -0.00328 -1.71711 D73 -1.68242 0.00006 0.00000 -0.00130 -0.00130 -1.68373 D74 0.35722 -0.00035 0.00000 -0.00236 -0.00235 0.35487 D75 2.46228 -0.00016 0.00000 -0.00225 -0.00226 2.46002 D76 2.55157 -0.00009 0.00000 -0.00197 -0.00198 2.54960 D77 -1.69197 -0.00050 0.00000 -0.00303 -0.00302 -1.69498 D78 0.41310 -0.00032 0.00000 -0.00292 -0.00294 0.41016 D79 3.06271 -0.00155 0.00000 0.00016 0.00024 3.06295 D80 -1.20282 -0.00140 0.00000 -0.00200 -0.00197 -1.20478 D81 0.94841 -0.00202 0.00000 0.00256 0.00263 0.95104 D82 0.91888 -0.00073 0.00000 -0.00078 -0.00074 0.91814 D83 2.93654 -0.00058 0.00000 -0.00294 -0.00294 2.93360 D84 -1.19542 -0.00120 0.00000 0.00161 0.00165 -1.19377 D85 -1.10084 -0.00032 0.00000 0.00037 0.00039 -1.10045 D86 0.91682 -0.00017 0.00000 -0.00179 -0.00181 0.91501 D87 3.06804 -0.00079 0.00000 0.00276 0.00278 3.07083 D88 1.10187 0.00094 0.00000 -0.00337 -0.00309 1.09878 D89 -2.05868 -0.00533 0.00000 -0.03360 -0.03373 -2.09241 D90 -0.99704 0.00202 0.00000 -0.00040 -0.00018 -0.99722 D91 2.12560 -0.00426 0.00000 -0.03064 -0.03082 2.09477 D92 -3.03919 0.00178 0.00000 0.00192 0.00219 -3.03700 D93 0.08344 -0.00449 0.00000 -0.02831 -0.02845 0.05500 D94 -3.09657 0.00714 0.00000 -0.02126 -0.02067 -3.11724 D95 0.08697 0.00934 0.00000 0.00591 0.00642 0.09339 D96 0.06265 0.01261 0.00000 0.00656 0.00709 0.06974 D97 -3.03699 0.01481 0.00000 0.03373 0.03418 -3.00282 D98 3.04110 0.00070 0.00000 0.02088 0.02146 3.06256 D99 -0.09094 -0.00358 0.00000 0.00902 0.00928 -0.08166 D100 -0.11818 -0.00475 0.00000 -0.00704 -0.00641 -0.12459 D101 3.03297 -0.00903 0.00000 -0.01891 -0.01859 3.01437 D102 0.62266 0.02836 0.00000 0.04832 0.04872 0.67138 D103 -2.71639 0.02092 0.00000 0.10028 0.10075 -2.61564 D104 -2.56092 0.02622 0.00000 0.02109 0.02153 -2.53938 D105 0.38321 0.01879 0.00000 0.07305 0.07357 0.45678 D106 -0.60365 -0.02232 0.00000 -0.01023 -0.01011 -0.61376 D107 2.49537 -0.01298 0.00000 0.01775 0.01754 2.51290 D108 2.52836 -0.01801 0.00000 0.00167 0.00212 2.53048 D109 -0.65582 -0.00867 0.00000 0.02965 0.02977 -0.62605 D110 -3.11666 -0.01379 0.00000 -0.06258 -0.06225 3.10428 D111 -1.09513 -0.01990 0.00000 -0.05453 -0.05459 -1.14972 D112 0.21346 -0.00695 0.00000 -0.11384 -0.11314 0.10032 D113 2.23499 -0.01306 0.00000 -0.10578 -0.10547 2.12951 D114 2.84464 0.02539 0.00000 0.06584 0.06559 2.91023 D115 1.09342 0.01933 0.00000 0.03813 0.03780 1.13123 D116 -0.25406 0.01590 0.00000 0.03779 0.03778 -0.21628 D117 -2.00527 0.00983 0.00000 0.01009 0.01000 -1.99527 Item Value Threshold Converged? Maximum Force 0.070088 0.000450 NO RMS Force 0.011091 0.000300 NO Maximum Displacement 0.208373 0.001800 NO RMS Displacement 0.031511 0.001200 NO Predicted change in Energy=-2.815636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:44:43 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 -0.440362 1.504049 1.668352 2 1 0 -0.516073 0.452580 1.278616 3 1 0 -1.446092 1.761425 2.101187 4 6 0 -0.177283 2.441922 0.495757 5 1 0 -0.241789 3.505835 0.846883 6 1 0 -1.010772 2.287779 -0.240154 7 6 0 1.141724 2.210754 -0.219787 8 1 0 1.518545 1.177381 0.003766 9 1 0 0.973202 2.268953 -1.327150 10 6 0 2.187468 3.237012 0.163575 11 1 0 2.262669 3.276675 1.285009 12 1 0 1.853827 4.252311 -0.177302 13 6 0 3.550360 2.935517 -0.427167 14 1 0 3.628653 3.398932 -1.445381 15 1 0 3.679521 1.828899 -0.559546 16 6 0 4.661860 3.469688 0.456531 17 1 0 5.595383 3.601120 -0.150931 18 1 0 4.373558 4.483937 0.839419 19 6 0 4.937745 2.533687 1.614639 20 1 0 4.002006 1.961936 1.864613 21 1 0 5.708673 1.778616 1.307964 22 6 0 5.404968 3.258786 2.859213 23 1 0 6.407150 3.720970 2.659160 24 1 0 4.695336 4.093730 3.102107 25 6 0 5.512375 2.316645 4.042606 26 1 0 5.657811 1.267368 3.672250 27 1 0 6.423067 2.583291 4.642226 28 6 0 4.317000 2.344321 4.986202 29 1 0 4.482934 1.549801 5.764767 30 1 0 4.295960 3.329467 5.527020 31 6 0 3.019137 2.103914 4.318259 32 6 0 2.711940 0.912496 3.675485 33 6 0 1.940397 3.057094 4.325617 34 6 0 1.404803 0.772078 3.009513 35 1 0 3.394043 0.081308 3.718995 36 6 0 0.751479 2.772930 3.564160 37 1 0 2.024102 3.966999 4.895406 38 6 0 0.878536 2.048881 2.263665 39 1 0 0.876890 -0.156748 2.899479 40 1 0 -0.211216 3.069316 3.941123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123928 0.000000 3 H 1.124758 1.804060 0.000000 4 C 1.524400 2.164515 2.156469 0.000000 5 H 2.172875 3.095801 2.463045 1.122212 0.000000 6 H 2.140560 2.432971 2.438940 1.122511 1.804617 7 C 2.562713 2.843356 3.505083 1.518295 2.174655 8 H 2.591308 2.508036 3.678227 2.171854 3.038308 9 H 3.399452 3.508156 4.226590 2.162527 2.780737 10 C 3.488984 4.038008 4.374295 2.516854 2.537807 11 H 3.255078 3.961939 4.088648 2.696868 2.552798 12 H 4.027739 4.708935 4.720751 2.802842 2.449038 13 C 4.729288 5.060686 5.721504 3.871789 4.040899 14 H 5.462857 5.768873 6.404109 4.378245 4.499580 15 H 4.694944 4.782897 5.775463 4.045293 4.490749 16 C 5.600439 6.048946 6.552109 4.947236 4.919294 17 H 6.643622 7.021880 7.618326 5.923311 5.922608 18 H 5.721948 6.352418 6.547707 4.999808 4.717856 19 C 5.476045 5.847054 6.448759 5.236776 5.325607 20 H 4.470215 4.799436 5.456918 4.423868 4.629168 21 H 6.165704 6.364487 7.198623 5.978639 6.213202 22 C 6.218130 6.740312 7.053632 6.116757 5.999697 23 H 7.265319 7.779414 8.113234 7.047767 6.894854 24 H 5.927689 6.613764 6.645196 5.767490 5.459566 25 C 6.460068 6.888872 7.245526 6.705821 6.688588 26 H 6.423343 6.671596 7.292309 6.746703 6.913661 27 H 7.557469 8.000341 8.309994 7.796012 7.725025 28 C 5.860604 6.378359 6.471191 6.353912 6.266229 29 H 6.404807 6.805844 6.972801 7.090555 7.094692 30 H 6.376066 7.034278 6.867769 6.790526 6.521192 31 C 4.398861 4.946113 4.997097 4.994283 4.964823 32 C 3.783586 4.046797 4.526403 4.560419 4.842614 33 C 3.891146 4.701271 4.253840 4.419370 4.130967 34 C 2.395648 2.605350 3.151424 3.407395 3.855082 35 H 4.575149 4.624099 5.372802 5.358743 5.761569 36 C 2.573836 3.494914 2.827146 3.222928 2.984514 37 H 4.749061 5.646663 4.971365 5.150618 4.662346 38 C 1.546199 2.337398 2.347962 2.096362 2.320584 39 H 2.451341 2.222346 3.116553 3.693541 4.345008 40 H 2.769125 3.745555 2.573104 3.502188 3.125028 6 7 8 9 10 6 H 0.000000 7 C 2.153970 0.000000 8 H 2.773072 1.122422 0.000000 9 H 2.262314 1.121624 1.805620 0.000000 10 C 3.360473 1.514514 2.171423 2.152636 0.000000 11 H 3.744256 2.158035 2.569502 3.082467 1.124653 12 H 3.474084 2.162602 3.098450 2.455883 1.121759 13 C 4.610691 2.523850 2.721216 2.809986 1.515702 14 H 4.920518 3.016399 3.389376 2.888296 2.166096 15 H 4.723498 2.588757 2.326288 2.847284 2.175295 16 C 5.836183 3.799168 3.916643 4.269600 2.502514 17 H 6.736031 4.666148 4.745424 4.952042 3.441711 18 H 5.914356 4.090725 4.447778 4.600283 2.605874 19 C 6.235831 4.228378 4.015645 4.943866 3.188147 20 H 5.446482 3.547936 3.200915 4.410812 2.794978 21 H 6.914250 4.835058 4.429400 5.441410 3.979376 22 C 7.191012 5.362263 5.252629 6.176241 4.197529 23 H 8.092319 6.188198 6.117141 6.893969 4.926244 24 H 6.855060 5.216199 5.310067 6.066499 3.957062 25 C 7.803481 6.105882 5.793171 7.031404 5.191239 26 H 7.798599 6.035973 5.531671 6.924069 5.313528 27 H 8.898703 7.188222 6.895377 8.089084 6.198868 28 C 7.463454 6.099388 5.832475 7.144583 5.346918 29 H 8.172178 6.885886 6.489640 7.945482 6.284044 30 H 7.906125 6.650301 6.546131 7.690582 5.763751 31 C 6.087126 4.912225 4.661018 6.006973 4.385999 32 C 5.575143 4.395930 3.869868 5.467133 4.244050 33 C 5.490675 4.692000 4.731773 5.788817 4.173249 34 C 4.323505 3.545050 3.035082 4.607988 3.845494 35 H 6.320267 5.012134 4.303695 6.009146 4.904621 36 C 4.220629 3.845333 3.976251 4.922201 3.720405 37 H 6.197114 5.479798 5.653822 6.535132 4.790595 38 C 3.145738 2.502599 2.505248 3.598797 2.745056 39 H 4.404120 3.924923 3.252195 4.874186 4.551965 40 H 4.328183 4.458783 4.698326 5.458766 4.477909 11 12 13 14 15 11 H 0.000000 12 H 1.804818 0.000000 13 C 2.169352 2.162083 0.000000 14 H 3.055469 2.342283 1.121447 0.000000 15 H 2.739692 3.058135 1.121966 1.803411 0.000000 16 C 2.545535 2.983168 1.517133 2.165593 2.165546 17 H 3.643374 3.797892 2.168283 2.363156 2.641639 18 H 2.472223 2.726980 2.163216 2.636746 3.080262 19 C 2.795840 3.959201 2.501055 3.438909 2.609010 20 H 2.256053 3.745652 2.530632 3.627728 2.449131 21 H 3.757613 4.815082 3.001235 3.812192 2.758184 22 C 3.514610 4.776831 3.787396 4.658805 4.087745 23 H 4.388896 5.390787 4.278270 4.966991 4.623846 24 H 3.144407 4.342101 3.886927 4.722309 4.423691 25 C 4.368820 5.910955 4.920505 5.902351 4.977655 26 H 4.611206 6.180552 4.901967 5.903489 4.705002 27 H 5.390788 6.847731 5.837401 6.747812 5.929130 28 C 4.334557 6.030706 5.499255 6.553723 5.606011 29 H 5.289603 7.037325 6.413264 7.492350 6.381247 30 H 4.704435 6.273351 6.013606 7.004605 6.299046 31 C 3.338895 5.116993 4.846940 5.938697 4.929982 32 C 3.391985 5.170560 4.650518 5.765934 4.439764 33 C 3.065513 4.659647 5.019534 6.022581 5.328962 34 C 3.159565 4.740193 4.592891 5.629560 4.362270 35 H 4.173088 5.911908 5.036030 6.142674 4.630495 36 C 2.780644 4.171603 4.877588 5.810810 5.144859 37 H 3.683534 5.083577 5.632336 6.565277 6.088381 38 C 2.093100 3.429958 3.894271 4.810696 3.983018 39 H 4.039219 5.464502 5.270305 6.252428 4.874668 40 H 3.635662 4.756606 5.766222 6.623267 6.077211 16 17 18 19 20 16 C 0.000000 17 H 1.121494 0.000000 18 H 1.121794 1.803611 0.000000 19 C 1.514406 2.165442 2.173189 0.000000 20 H 2.165968 3.047653 2.747646 1.124719 0.000000 21 H 2.163441 2.337248 3.053002 1.121834 1.804488 22 C 2.523801 3.035526 2.577667 1.514276 2.153915 23 H 2.821480 2.927445 2.833561 2.158660 3.083864 24 H 2.718385 3.411012 2.318525 2.169114 2.560594 25 C 3.861711 4.386629 4.031682 2.504462 2.674076 26 H 4.022807 4.479621 4.474432 2.521075 2.547874 27 H 4.626834 4.969445 4.719563 3.372673 3.736676 28 C 4.680096 5.440950 4.666579 3.433455 3.160657 29 H 5.647597 6.359319 5.734123 4.289341 3.951247 30 H 5.085607 5.831073 4.828293 4.043745 3.920430 31 C 4.413255 5.371436 4.427335 3.342951 2.646993 32 C 4.550064 5.494034 4.853806 3.439412 2.458629 33 C 4.748307 5.804685 4.484387 4.075224 3.392071 34 C 4.939963 5.962620 5.225008 4.186957 3.077665 35 H 4.871565 5.675500 5.351126 3.581269 2.710187 36 C 5.043204 6.160455 4.844710 4.624142 3.756607 37 H 5.187359 6.193015 4.715739 4.615965 4.137402 38 C 4.426959 5.521627 4.491453 4.139257 3.150059 39 H 5.783167 6.759493 6.164940 5.037836 3.914859 40 H 6.004127 7.123504 5.713306 5.675493 4.825912 21 22 23 24 25 21 H 0.000000 22 C 2.165529 0.000000 23 H 2.467050 1.121608 0.000000 24 H 3.099282 1.122366 1.807057 0.000000 25 C 2.793971 1.516437 2.164872 2.170281 0.000000 26 H 2.419465 2.165803 2.758264 3.039694 1.122184 27 H 3.503593 2.161470 2.286289 2.763773 1.122499 28 C 3.973187 2.558124 3.417457 2.598727 1.523174 29 H 4.627947 3.494713 4.249868 3.688692 2.147938 30 H 4.711829 2.889997 3.582599 2.573675 2.170013 31 C 4.049852 3.025679 4.104402 2.871940 2.517435 32 C 3.916087 3.663847 4.751318 3.792476 3.154180 33 C 4.994061 3.767529 4.813491 3.187677 3.658878 34 C 4.736210 4.712496 5.817403 4.676489 4.508338 35 H 3.748525 3.857384 4.842438 4.263032 3.096577 36 C 5.536502 4.731592 5.805550 4.184736 4.806582 37 H 5.588813 4.009726 4.926707 3.219857 3.952086 38 C 4.931190 4.723043 5.789462 4.410482 4.970794 39 H 5.442856 5.671947 6.758566 5.717355 5.377000 40 H 6.606400 5.722582 6.772802 5.082089 5.773760 26 27 28 29 30 26 H 0.000000 27 H 1.805027 0.000000 28 C 2.164271 2.147311 0.000000 29 H 2.416347 2.468262 1.124704 0.000000 30 H 3.089831 2.421615 1.124028 1.805185 0.000000 31 C 2.842488 3.452752 1.479321 2.131227 2.143213 32 C 2.967170 4.183133 2.518793 2.812059 3.432062 33 C 4.177221 4.518745 2.567618 3.287489 2.658239 34 C 4.332736 5.579355 3.854884 4.203708 4.608347 35 H 2.556085 4.035747 2.752978 2.743600 3.825303 36 C 5.133272 5.776252 3.862492 4.501385 4.089730 37 H 4.689132 4.618403 2.810465 3.555910 2.442688 38 C 5.043445 6.056811 4.395739 5.049602 4.895730 39 H 5.048018 6.426900 4.737521 4.911796 5.545061 40 H 6.145305 6.688906 4.703461 5.260194 4.785121 31 32 33 34 35 31 C 0.000000 32 C 1.388166 0.000000 33 C 1.439544 2.370074 0.000000 34 C 2.468334 1.473717 2.690779 0.000000 35 H 2.142570 1.076119 3.366954 2.222071 0.000000 36 C 2.481636 2.704998 1.440170 2.176666 3.775175 37 H 2.189585 3.360255 1.076844 3.761335 4.284773 38 C 2.967584 2.577979 2.528970 1.569546 3.509573 39 H 3.422389 2.261167 3.673377 1.074019 2.657882 40 H 3.392552 3.642427 2.185731 2.959175 4.687795 36 37 38 39 40 36 C 0.000000 37 H 2.194900 0.000000 38 C 1.493880 3.452182 0.000000 39 H 3.006749 4.722828 2.295444 0.000000 40 H 1.075513 2.590972 2.245598 3.560405 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): 0.6901594 0.4782906 0.3226206 Leave Link 202 at Thu Nov 12 13:44:43 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 13:44:43 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= 553.586322792 ECS= 6.341363683 EG= 0.735975829 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.663662303 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 648.1035138121 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 Thu Nov 12 13:44:43 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 Thu Nov 12 13:44:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:44:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 13:44:44 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= 0.171440125258528 DIIS: error= 3.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.171440125258528 IErMin= 1 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.66D-04 MaxDP=1.22D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.167323676068463 Delta-E= -0.004116449190 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.167323676068463 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.516D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.151D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.59D-04 MaxDP=8.78D-03 DE=-4.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.166233717965497 Delta-E= -0.001089958103 Rises=F Damp=F DIIS: error= 4.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.166233717965497 IErMin= 3 ErrMin= 4.52D-04 ErrMax= 4.52D-04 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 Coeff-Com: 0.162D+00-0.634D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.161D+00-0.631D+00 0.147D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=3.16D-03 DE=-1.09D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.166093053523355 Delta-E= -0.000140664442 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.166093053523355 IErMin= 4 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 1.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.246D-01-0.434D-01-0.268D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.245D-01-0.434D-01-0.268D+00 0.129D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.77D-03 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.166052257154092 Delta-E= -0.000040796369 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.166052257154092 IErMin= 5 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.358D-01 0.123D+00-0.108D+00-0.896D+00 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.358D-01 0.123D+00-0.108D+00-0.894D+00 0.191D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=2.42D-03 DE=-4.08D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.166022446413194 Delta-E= -0.000029810741 Rises=F Damp=F DIIS: error= 8.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.166022446413194 IErMin= 6 ErrMin= 8.46D-05 ErrMax= 8.46D-05 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-02-0.361D-01 0.979D-01-0.611D-01-0.710D+00 0.170D+01 Coeff: 0.989D-02-0.361D-01 0.979D-01-0.611D-01-0.710D+00 0.170D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.92D-03 DE=-2.98D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.166009218149839 Delta-E= -0.000013228263 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.166009218149839 IErMin= 7 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-02-0.167D-01 0.291D-01 0.371D-01-0.193D+00-0.272D+00 Coeff-Com: 0.141D+01 Coeff: 0.511D-02-0.167D-01 0.291D-01 0.371D-01-0.193D+00-0.272D+00 Coeff: 0.141D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=1.13D-03 DE=-1.32D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.166005230186897 Delta-E= -0.000003987963 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.166005230186897 IErMin= 8 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.355D-02-0.551D-02 0.766D-02 0.485D-01-0.221D+00 Coeff-Com: -0.145D+00 0.131D+01 Coeff: -0.117D-02 0.355D-02-0.551D-02 0.766D-02 0.485D-01-0.221D+00 Coeff: -0.145D+00 0.131D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=5.79D-04 DE=-3.99D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.166004388023339 Delta-E= -0.000000842164 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.166004388023339 IErMin= 9 ErrMin= 8.87D-06 ErrMax= 8.87D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.155D-03-0.927D-03 0.555D-02 0.105D-01 0.452D-04 Coeff-Com: -0.127D+00-0.920D-01 0.120D+01 Coeff: 0.569D-04-0.155D-03-0.927D-03 0.555D-02 0.105D-01 0.452D-04 Coeff: -0.127D+00-0.920D-01 0.120D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.75D-04 DE=-8.42D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.166004290357478 Delta-E= -0.000000097666 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.166004290357478 IErMin=10 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-04-0.191D-03 0.707D-05-0.344D-02 0.100D-01-0.494D-02 Coeff-Com: 0.244D-01-0.631D-01-0.211D+00 0.125D+01 Coeff: 0.856D-04-0.191D-03 0.707D-05-0.344D-02 0.100D-01-0.494D-02 Coeff: 0.244D-01-0.631D-01-0.211D+00 0.125D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.91D-05 DE=-9.77D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.166004282123367 Delta-E= -0.000000008234 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.166004282123367 IErMin=11 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-05-0.176D-04 0.279D-03-0.562D-03-0.417D-03 0.244D-02 Coeff-Com: -0.590D-02 0.142D-01 0.291D-01-0.397D+00 0.136D+01 Coeff: -0.511D-05-0.176D-04 0.279D-03-0.562D-03-0.417D-03 0.244D-02 Coeff: -0.590D-02 0.142D-01 0.291D-01-0.397D+00 0.136D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.87D-07 MaxDP=1.50D-05 DE=-8.23D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.166004281176129 Delta-E= -0.000000000947 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.166004281176129 IErMin=12 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04-0.116D-03 0.143D-03-0.149D-03 0.446D-03-0.905D-03 Coeff-Com: 0.222D-02-0.711D-02-0.120D-01 0.152D+00-0.732D+00 0.160D+01 Coeff: 0.369D-04-0.116D-03 0.143D-03-0.149D-03 0.446D-03-0.905D-03 Coeff: 0.222D-02-0.711D-02-0.120D-01 0.152D+00-0.732D+00 0.160D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=8.55D-06 DE=-9.47D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.166004281022197 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.166004281022197 IErMin=13 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-05-0.257D-04 0.960D-04-0.820D-04-0.102D-03 0.904D-04 Coeff-Com: -0.501D-03 0.202D-02 0.293D-02-0.391D-01 0.211D+00-0.668D+00 Coeff-Com: 0.149D+01 Coeff: 0.462D-05-0.257D-04 0.960D-04-0.820D-04-0.102D-03 0.904D-04 Coeff: -0.501D-03 0.202D-02 0.293D-02-0.391D-01 0.211D+00-0.668D+00 Coeff: 0.149D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.92D-06 DE=-1.54D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.166004281005598 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.166004281005598 IErMin=14 ErrMin= 5.07D-08 ErrMax= 5.07D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-05-0.623D-05 0.679D-05-0.315D-04 0.621D-04-0.414D-04 Coeff-Com: 0.628D-04-0.281D-03-0.995D-04 0.455D-02-0.240D-01 0.106D+00 Coeff-Com: -0.592D+00 0.151D+01 Coeff: 0.236D-05-0.623D-05 0.679D-05-0.315D-04 0.621D-04-0.414D-04 Coeff: 0.628D-04-0.281D-03-0.995D-04 0.455D-02-0.240D-01 0.106D+00 Coeff: -0.592D+00 0.151D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=1.07D-06 DE=-1.66D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.166004281001619 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.166004281001619 IErMin=15 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-05-0.551D-05 0.115D-04-0.702D-05-0.475D-05-0.245D-05 Coeff-Com: 0.237D-04 0.722D-04-0.209D-04-0.656D-03 0.374D-02-0.175D-01 Coeff-Com: 0.138D+00-0.638D+00 0.151D+01 Coeff: 0.149D-05-0.551D-05 0.115D-04-0.702D-05-0.475D-05-0.245D-05 Coeff: 0.237D-04 0.722D-04-0.209D-04-0.656D-03 0.374D-02-0.175D-01 Coeff: 0.138D+00-0.638D+00 0.151D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.78D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.166004281002756 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.51D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.166004281001619 IErMin=16 ErrMin= 7.51D-09 ErrMax= 7.51D-09 EMaxC= 1.00D-01 BMatC= 3.04D-15 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.70D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.828D-07 0.799D-06-0.806D-05 0.837D-05 0.225D-05-0.141D-05 Coeff-Com: -0.197D-04-0.146D-04 0.310D-03-0.192D-02 0.719D-02-0.318D-01 Coeff-Com: 0.143D+00-0.568D+00 0.145D+01 Coeff: 0.828D-07 0.799D-06-0.806D-05 0.837D-05 0.225D-05-0.141D-05 Coeff: -0.197D-04-0.146D-04 0.310D-03-0.192D-02 0.719D-02-0.318D-01 Coeff: 0.143D+00-0.568D+00 0.145D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=9.41D-08 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.85D-09 MaxDP=9.41D-08 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.166004281003 A.U. after 17 cycles Convg = 0.3847D-08 -V/T = 1.0012 KE=-1.433916672327D+02 PE=-1.093782993838D+03 EE= 5.892371515399D+02 Leave Link 502 at Thu Nov 12 13:44:44 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 Thu Nov 12 13:44:44 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 Thu Nov 12 13:44:44 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.2995274926 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 Thu Nov 12 13:44:45 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 1.973D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:44:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:44:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.896893095297 Leave Link 401 at Thu Nov 12 13:44:46 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 Thu Nov 12 13:44:47 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 -0.000674 CU -0.001026 UV -0.000704 TOTAL -230.545817 ITN= 1 MaxIt= 64 E= -230.5434127251 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5466118477 DE=-3.20D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5474411436 DE=-8.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5477498502 DE=-3.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5478851559 DE=-1.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5479502142 DE=-6.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5479888196 DE=-3.86D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5480076767 DE=-1.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5480185163 DE=-1.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5480246068 DE=-6.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5480281670 DE=-3.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5480302193 DE=-2.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5480314206 DE=-1.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5480321228 DE=-7.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5480325371 DE=-4.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5480327823 DE=-2.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5480329286 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5480330164 DE=-8.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5480330695 DE=-5.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5480331019 DE=-3.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5480331219 DE=-2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5480331343 DE=-1.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5480331421 DE=-7.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5972202870 ( 1) 0.8476555 ( 3)-0.2582922 ( 13)-0.1972256 ( 2)-0.1908423 ( 31)-0.1802495 ( 9) 0.1357853 ( 64)-0.1237645 ( 17) 0.1024907 ( 36)-0.0952526 ( 101)-0.0747677 ( 67) 0.0608343 ( 41)-0.0539108 ( 78) 0.0512518 ( 23)-0.0500591 ( 6) 0.0494748 ( 43)-0.0494592 ( 69)-0.0481831 ( 105) 0.0447378 ( 62)-0.0439678 ( 73)-0.0427090 ( 30) 0.0416714 ( 42) 0.0403289 ( 48) 0.0389521 ( 57) 0.0310414 ( 60)-0.0305203 ( 142) 0.0300736 ( 88) 0.0297305 ( 5)-0.0280928 ( 160) 0.0269770 ( 135) 0.0269241 ( 171) 0.0267831 ( 84) 0.0264567 ( 10) 0.0244264 ( 85) 0.0233686 ( 29)-0.0223178 ( 50) 0.0217837 ( 14)-0.0211824 ( 93) 0.0208801 ( 20) 0.0201923 ( 11)-0.0194592 ( 34) 0.0185765 ( 152)-0.0185669 ( 120) 0.0181235 ( 95)-0.0180566 ( 116)-0.0179342 ( 51)-0.0177640 ( 22)-0.0173523 ( 33) 0.0161581 ( 55) 0.0158077 ( 110) 0.0154771 ( ( 2) EIGENVALUE -230.5480331471 ( 4) 0.8341417 ( 6) 0.2470757 ( 20)-0.2034150 ( 5)-0.1960263 ( 47)-0.1456901 ( 7) 0.1414208 ( 22)-0.1239649 ( 37) 0.1113669 ( 24)-0.1109546 ( 21)-0.0919713 ( 137)-0.0762128 ( 58) 0.0718580 ( 70)-0.0716912 ( 71) 0.0695975 ( 106)-0.0671106 ( 113)-0.0663432 ( 19)-0.0620848 ( 45) 0.0533981 ( 49) 0.0496430 ( 76) 0.0487264 ( 26) 0.0477443 ( 13) 0.0453838 ( 2) 0.0428590 ( 52)-0.0393314 ( 99)-0.0387336 ( 16)-0.0350623 ( 72) 0.0347547 ( 39)-0.0326277 ( 166) 0.0323195 ( 103) 0.0293218 ( 125)-0.0291633 ( 56)-0.0288866 ( 44)-0.0284931 ( 108) 0.0283270 ( 107) 0.0272790 ( 25)-0.0271620 ( 154)-0.0263916 ( 32)-0.0258443 ( 66)-0.0257335 ( 149)-0.0235245 ( 63)-0.0234092 ( 28)-0.0232265 ( 61)-0.0230456 ( 18) 0.0216216 ( 102)-0.0207760 ( 173)-0.0206751 ( 150)-0.0206015 ( 86)-0.0203670 ( 168) 0.0190748 ( 124) 0.0189557 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190230D+01 2 -0.421458D-02 0.102152D+01 3 0.188974D-01 0.447122D-01 0.174935D+01 4 -0.628033D-01 -0.335220D-02 0.347518D+00 0.100330D+01 5 0.458517D-02 0.297949D+00 0.667973D-01 0.170598D-01 0.221253D+00 6 -0.826040D-02 -0.200598D-03 -0.803227D-01 -0.266360D-01 -0.457525D-02 6 6 0.102280D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193011D+01 2 0.421433D-02 0.180270D+01 3 -0.188974D-01 -0.447117D-01 0.172780D+01 4 0.628034D-01 0.335077D-02 -0.347517D+00 0.275752D+00 5 -0.458546D-02 -0.297949D+00 -0.667964D-01 -0.170596D-01 0.191704D+00 6 0.826035D-02 0.200636D-03 0.803228D-01 0.266360D-01 0.457504D-02 6 6 0.719314D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191621D+01 2 -0.128477D-06 0.141211D+01 3 -0.687109D-08 0.267384D-06 0.173857D+01 4 0.435830D-07 -0.711568D-06 0.300309D-06 0.639527D+00 5 -0.143039D-06 0.253661D-07 0.464214D-06 0.650971D-07 0.206479D+00 6 -0.265540D-07 0.189413D-07 0.620715D-07 0.153219D-07 -0.108081D-06 6 6 0.871059D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:50:12 2009, MaxMem= 104857600 cpu: 324.4 (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 Thu Nov 12 13:50:12 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 Thu Nov 12 13:50:13 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= -0.0491871 Derivative Coupling -0.0022728888 0.0038926671 0.0007281963 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007347210 0.0009805797 0.0009691256 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0182851076 0.0503616710 0.0154991024 -0.0379157560 -0.0354034908 -0.0339258991 0.0568730926 -0.0160369211 0.0180473864 0.0555679432 -0.0255561718 0.0283208752 -0.0022748447 -0.0020380492 0.0066362944 -0.0376627755 -0.0348379091 -0.0515670689 0.0027211276 0.0036390602 -0.0067260236 -0.0153410416 0.0509094506 0.0234599541 -0.0002475513 0.0022510809 -0.0044736964 -0.0004274768 0.0018380325 0.0030317537 Unscaled Gradient Difference 0.0003687072 0.0013091629 -0.0025813437 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000115526 -0.0010634301 0.0013235007 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0032485937 0.0010093056 -0.0180631050 -0.0188467295 -0.0067129586 -0.0070036227 -0.0363257281 -0.0043742567 -0.0179203517 0.0442123496 -0.0185971279 -0.0319641583 -0.0040713814 -0.0029015099 0.0071048202 0.0335535979 0.0655353804 0.0040990512 -0.0048790641 -0.0052242523 0.0087532847 -0.0235367083 -0.0433463567 0.0852945944 0.0119520264 -0.0075338452 -0.0181251907 0.0008099713 0.0218998884 -0.0109174791 Gradient of iOther State -0.0161965235 -0.0323890506 0.0050235850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0010966994 -0.0010040569 -0.0013084776 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0336502061 -0.0218792922 0.0239892916 0.0289291252 0.0235058098 0.0074009366 -0.0005716862 0.0132372287 0.0048492181 -0.0640690156 -0.0440832985 0.0534391415 0.0061684971 0.0048228125 -0.0069166285 -0.0307002434 -0.0463149082 0.0259524474 0.0077746932 0.0065046261 -0.0087890085 0.0504442213 0.1137992539 -0.1310277182 -0.0135821580 0.0073625967 0.0147719646 -0.0007504169 -0.0235617213 0.0126152480 Gradient of iVec State. -0.0158278162 -0.0310798877 0.0024422413 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0010851468 -0.0020674869 0.0000150231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0304016124 -0.0208699866 0.0059261866 0.0100823957 0.0167928512 0.0003973139 -0.0368974144 0.0088629720 -0.0130711336 -0.0198566660 -0.0626804264 0.0214749832 0.0020971157 0.0019213027 0.0001881917 0.0028533545 0.0192204721 0.0300514986 0.0028956291 0.0012803738 -0.0000357237 0.0269075130 0.0704528972 -0.0457331238 -0.0016301315 -0.0001712485 -0.0033532261 0.0000595544 -0.0016618329 0.0016977689 The angle between DerCp and UGrDif has cos=-0.122 and it is: 1.693 rad or : 97.02 degrees. The length**2 of DerCp is:0.0242 and GrDif is:0.0223 But the length of DerCp is:0.1554 and GrDif is:0.1492 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1554) and UGrDif(L=0.1492) is 97.02 degs Angle of Force (L=0.1360) and UGrDif(L=0.1492) is 106.02 degs Angle of Force (L=0.1360) and DerCp (L=0.1554) is 101.36 degs Projected Gradient of iVec State. -0.0161910296 -0.0299188118 0.0018744406 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0012324527 -0.0021619777 0.0005811656 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0257534208 -0.0102725715 0.0040842271 -0.0029197702 0.0076755514 -0.0084980200 -0.0353360290 0.0043626857 -0.0143514022 0.0038071257 -0.0730812838 0.0183986139 0.0005002490 0.0006978824 0.0035210936 0.0044574183 0.0302863074 0.0206260129 0.0020978985 0.0005748132 0.0010176456 0.0172273355 0.0688425646 -0.0172362042 0.0016388791 -0.0018026489 -0.0093040516 0.0001969545 0.0047974890 -0.0007135213 Projected Ivec Gradient: RMS= 0.01158 MAX= 0.07308 Leave Link 1003 at Thu Nov 12 13:51:34 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.070452897 RMS 0.012416152 Leave Link 716 at Thu Nov 12 13:51:34 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 Thu Nov 12 13:51:34 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= 85.082272843 ECS= 2.067628357 EG= 0.223442754 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.373343953 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 118.6577657881 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 Thu Nov 12 13:51:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 13:51:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:51:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 13:51:37 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= 0.212454471980294 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212454471980294 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 7.77D-04 BMatP= 7.77D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.01D-03 MaxDP=1.20D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209266680153121 Delta-E= -0.003187791827 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209266680153121 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 7.77D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.549D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.154D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=8.78D-03 DE=-3.19D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.208331824805981 Delta-E= -0.000934855347 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.208331824805981 IErMin= 3 ErrMin= 4.32D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: 0.230D+00-0.820D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.229D+00-0.817D+00 0.159D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=3.32D-03 DE=-9.35D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208193547917588 Delta-E= -0.000138276888 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208193547917588 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 1.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.467D-01 0.208D+00-0.695D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.466D-01 0.208D+00-0.694D+00 0.153D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.12D-04 MaxDP=2.18D-03 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208150791991145 Delta-E= -0.000042755926 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208150791991145 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.312D-01 0.673D-01 0.196D+00-0.175D+01 0.251D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.312D-01 0.672D-01 0.196D+00-0.174D+01 0.251D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.52D-04 MaxDP=3.35D-03 DE=-4.28D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208117586695366 Delta-E= -0.000033205296 Rises=F Damp=F DIIS: error= 5.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208117586695366 IErMin= 6 ErrMin= 5.82D-05 ErrMax= 5.82D-05 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.534D-01-0.913D-01 0.116D+01-0.221D+01 0.218D+01 Coeff: 0.226D-01-0.534D-01-0.913D-01 0.116D+01-0.221D+01 0.218D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=2.02D-03 DE=-3.32D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208109814000608 Delta-E= -0.000007772695 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208109814000608 IErMin= 7 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-02 0.284D-01-0.155D-01-0.216D+00 0.534D+00-0.859D+00 Coeff-Com: 0.154D+01 Coeff: -0.989D-02 0.284D-01-0.155D-01-0.216D+00 0.534D+00-0.859D+00 Coeff: 0.154D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=8.24D-05 MaxDP=4.50D-04 DE=-7.77D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208109246469107 Delta-E= -0.000000567532 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208109246469107 IErMin= 8 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.300D-02-0.592D-02 0.695D-01-0.135D+00 0.202D+00 Coeff-Com: -0.609D+00 0.148D+01 Coeff: 0.139D-02-0.300D-02-0.592D-02 0.695D-01-0.135D+00 0.202D+00 Coeff: -0.609D+00 0.148D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=1.11D-04 DE=-5.68D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208109200866460 Delta-E= -0.000000045603 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208109200866460 IErMin= 9 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-03 0.197D-02 0.164D-02-0.309D-01 0.623D-01-0.932D-01 Coeff-Com: 0.268D+00-0.845D+00 0.164D+01 Coeff: -0.824D-03 0.197D-02 0.164D-02-0.309D-01 0.623D-01-0.932D-01 Coeff: 0.268D+00-0.845D+00 0.164D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=4.45D-05 DE=-4.56D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208109196801686 Delta-E= -0.000000004065 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208109196801686 IErMin=10 ErrMin= 5.69D-07 ErrMax= 5.69D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.757D-03-0.439D-03 0.107D-01-0.210D-01 0.305D-01 Coeff-Com: -0.848D-01 0.291D+00-0.746D+00 0.152D+01 Coeff: 0.306D-03-0.757D-03-0.439D-03 0.107D-01-0.210D-01 0.305D-01 Coeff: -0.848D-01 0.291D+00-0.746D+00 0.152D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.06D-05 DE=-4.06D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208109196563328 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208109196563328 IErMin=11 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.127D-03 0.330D-03-0.343D-02 0.597D-02-0.850D-02 Coeff-Com: 0.245D-01-0.897D-01 0.261D+00-0.787D+00 0.160D+01 Coeff: -0.620D-04 0.127D-03 0.330D-03-0.343D-02 0.597D-02-0.850D-02 Coeff: 0.245D-01-0.897D-01 0.261D+00-0.787D+00 0.160D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=3.34D-06 DE=-2.38D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208109196537976 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208109196537976 IErMin=12 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-05-0.503D-05-0.529D-04 0.353D-03-0.313D-03 0.289D-03 Coeff-Com: -0.975D-03 0.776D-02-0.382D-01 0.198D+00-0.716D+00 0.155D+01 Coeff: 0.392D-05-0.503D-05-0.529D-04 0.353D-03-0.313D-03 0.289D-03 Coeff: -0.975D-03 0.776D-02-0.382D-01 0.198D+00-0.716D+00 0.155D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=7.95D-07 DE=-2.54D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208109196535361 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208109196535361 IErMin=13 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-05-0.303D-04 0.628D-04-0.698D-04-0.137D-03 0.293D-03 Coeff-Com: -0.696D-03 0.254D-03 0.710D-02-0.630D-01 0.298D+00-0.917D+00 Coeff-Com: 0.168D+01 Coeff: 0.880D-05-0.303D-04 0.628D-04-0.698D-04-0.137D-03 0.293D-03 Coeff: -0.696D-03 0.254D-03 0.710D-02-0.630D-01 0.298D+00-0.917D+00 Coeff: 0.168D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=2.50D-07 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208109196535276 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.63D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208109196535276 IErMin=14 ErrMin= 4.63D-09 ErrMax= 4.63D-09 EMaxC= 1.00D-01 BMatC= 1.66D-15 BMatP= 2.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-05 0.151D-04-0.226D-04-0.227D-04 0.161D-03-0.252D-03 Coeff-Com: 0.651D-03-0.128D-02-0.752D-04 0.201D-01-0.119D+00 0.425D+00 Coeff-Com: -0.102D+01 0.169D+01 Coeff: -0.470D-05 0.151D-04-0.226D-04-0.227D-04 0.161D-03-0.252D-03 Coeff: 0.651D-03-0.128D-02-0.752D-04 0.201D-01-0.119D+00 0.425D+00 Coeff: -0.102D+01 0.169D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=7.56D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208109196535020 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.50D-10 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208109196535020 IErMin=15 ErrMin= 9.50D-10 ErrMax= 9.50D-10 EMaxC= 1.00D-01 BMatC= 7.82D-17 BMatP= 1.66D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-05-0.777D-05 0.118D-04 0.109D-04-0.735D-04 0.115D-03 Coeff-Com: -0.297D-03 0.629D-03-0.307D-03-0.714D-02 0.455D-01-0.169D+00 Coeff-Com: 0.431D+00-0.874D+00 0.157D+01 Coeff: 0.242D-05-0.777D-05 0.118D-04 0.109D-04-0.735D-04 0.115D-03 Coeff: -0.297D-03 0.629D-03-0.307D-03-0.714D-02 0.455D-01-0.169D+00 Coeff: 0.431D+00-0.874D+00 0.157D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=8.87D-09 DE=-2.56D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=1.77D-09 MaxDP=8.87D-09 DE=-2.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208109196535 A.U. after 16 cycles Convg = 0.1769D-08 -V/T = 1.0042 KE=-4.929023355479D+01 PE=-1.673869668402D+02 EE= 9.822754380339D+01 Leave Link 502 at Thu Nov 12 13:51:37 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 Thu Nov 12 13:51:38 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.208109196535 ONIOM: gridpoint 2 method: high system: model energy: -230.548033147071 ONIOM: gridpoint 3 method: low system: real energy: 0.166004281003 ONIOM: extrapolated energy = -230.590138062604 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=0.1560) and UGrDif(L=0.1486) is 97.09 degs Angle of Force (L=0.1285) and UGrDif(L=0.1486) is 105.12 degs Angle of Force (L=0.1285) and DerCp (L=0.1560) is 102.88 degs Conical Intersection: SCoef= 0.66202235 EDif= -0.04918714 (' Scaled Projected Gradient of iVec State. ') -0.0115642833 -0.0210298163 0.0001702546 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008913363 -0.0020496971 0.0010373462 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0231875667 -0.0099837914 -0.0069025518 -0.0152548764 0.0030961732 -0.0132501407 -0.0580086130 0.0014383595 -0.0256212461 0.0324607613 -0.0851524344 -0.0017360021 -0.0021142654 -0.0011689134 0.0081062097 0.0255259371 0.0717649007 0.0228013979 -0.0009890729 -0.0027244039 0.0065401814 -0.0023167898 0.0336227632 0.0373969913 0.0092553451 -0.0065858419 -0.0208955230 0.0007096271 0.0187727019 -0.0076469173 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:51:38 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 0.011564283 0.021029816 -0.000170255 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 0.000891336 0.002049697 -0.001037346 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.023187567 0.009983791 0.006902552 32 6 0.015254876 -0.003096173 0.013250141 33 6 0.058008613 -0.001438360 0.025621246 34 6 -0.032460761 0.085152434 0.001736002 35 1 0.002114265 0.001168913 -0.008106210 36 6 -0.025525937 -0.071764901 -0.022801398 37 1 0.000989073 0.002724404 -0.006540181 38 6 0.002316790 -0.033622763 -0.037396991 39 1 -0.009255345 0.006585842 0.020895523 40 1 -0.000709627 -0.018772702 0.007646917 ------------------------------------------------------------------- Cartesian Forces: Max 0.085152434 RMS 0.014133868 Leave Link 716 at Thu Nov 12 13:51:38 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050999397 RMS 0.009194761 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 --- 0.00368 0.00520 0.00526 0.00541 0.00580 Eigenvalues --- 0.00760 0.00898 0.01089 0.01357 0.01789 Eigenvalues --- 0.01803 0.01995 0.02103 0.02122 0.02537 Eigenvalues --- 0.02680 0.03037 0.03507 0.03609 0.03704 Eigenvalues --- 0.03720 0.03860 0.04195 0.04304 0.04503 Eigenvalues --- 0.04807 0.04859 0.04924 0.04963 0.04981 Eigenvalues --- 0.04995 0.05127 0.05314 0.05758 0.06280 Eigenvalues --- 0.06645 0.07028 0.07827 0.08168 0.08173 Eigenvalues --- 0.08205 0.08323 0.08438 0.08453 0.08695 Eigenvalues --- 0.08705 0.08743 0.09291 0.09679 0.10099 Eigenvalues --- 0.11690 0.12078 0.12123 0.12202 0.12251 Eigenvalues --- 0.12340 0.12677 0.12941 0.14132 0.15004 Eigenvalues --- 0.15147 0.15952 0.15987 0.16045 0.16192 Eigenvalues --- 0.18988 0.20674 0.21765 0.21898 0.21922 Eigenvalues --- 0.21940 0.22831 0.24002 0.24440 0.27871 Eigenvalues --- 0.29839 0.29879 0.29943 0.30329 0.30401 Eigenvalues --- 0.30579 0.30640 0.30663 0.30764 0.31089 Eigenvalues --- 0.31090 0.31093 0.31094 0.31163 0.31163 Eigenvalues --- 0.31311 0.31311 0.31321 0.31322 0.31343 Eigenvalues --- 0.31343 0.31373 0.31374 0.31383 0.31383 Eigenvalues --- 0.31400 0.31401 0.31415 0.31416 0.35014 Eigenvalues --- 0.36482 0.36487 0.36489 0.36545 0.40418 Eigenvalues --- 0.41825 0.44752 0.48895 3.142601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 59.98 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.03414417 RMS(Int)= 0.00061731 Iteration 2 RMS(Cart)= 0.00116839 RMS(Int)= 0.00018146 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12392 0.00000 0.00000 -0.00003 -0.00003 2.12389 R2 2.12548 0.00000 0.00000 0.00001 0.00001 2.12549 R3 2.88070 0.00031 0.00000 0.00095 0.00097 2.88167 R4 2.92189 -0.01827 0.00000 -0.02780 -0.02758 2.89431 R5 2.12067 0.00000 0.00000 0.00002 0.00002 2.12069 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86916 -0.00019 0.00000 -0.00013 -0.00015 2.86901 R8 2.12107 -0.00001 0.00000 0.00000 0.00000 2.12107 R9 2.11956 0.00000 0.00000 0.00001 0.00001 2.11957 R10 2.86202 0.00131 0.00000 -0.00067 -0.00088 2.86113 R11 2.12529 0.00000 0.00000 -0.00001 -0.00001 2.12528 R12 2.11982 0.00001 0.00000 -0.00001 -0.00001 2.11981 R13 2.86426 -0.00015 0.00000 -0.00034 -0.00037 2.86390 R14 2.11923 0.00000 0.00000 -0.00001 -0.00001 2.11922 R15 2.12021 -0.00001 0.00000 0.00002 0.00002 2.12023 R16 2.86697 0.00114 0.00000 -0.00114 -0.00137 2.86560 R17 2.11932 0.00000 0.00000 0.00001 0.00001 2.11933 R18 2.11988 0.00001 0.00000 -0.00003 -0.00003 2.11986 R19 2.86181 -0.00013 0.00000 -0.00110 -0.00117 2.86064 R20 2.12541 0.00000 0.00000 0.00001 0.00001 2.12542 R21 2.11996 0.00000 0.00000 0.00001 0.00001 2.11997 R22 2.86157 0.00126 0.00000 -0.00097 -0.00120 2.86036 R23 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 R24 2.12096 0.00000 0.00000 -0.00002 -0.00002 2.12095 R25 2.86565 -0.00016 0.00000 -0.00114 -0.00120 2.86445 R26 2.12062 0.00000 0.00000 0.00001 0.00001 2.12063 R27 2.12121 0.00000 0.00000 -0.00001 -0.00001 2.12121 R28 2.87838 0.00012 0.00000 0.00003 0.00002 2.87841 R29 2.12538 0.00000 0.00000 0.00000 0.00000 2.12539 R30 2.12411 -0.00001 0.00000 0.00001 0.00001 2.12411 R31 2.79551 -0.00023 0.00000 0.00266 0.00287 2.79838 R32 2.62325 -0.01507 0.00000 -0.00004 0.00033 2.62358 R33 2.72034 -0.03802 0.00000 -0.00530 -0.00521 2.71513 R34 2.78492 0.01806 0.00000 0.01804 0.01830 2.80322 R35 2.03357 0.00012 0.00000 0.00000 0.00000 2.03357 R36 2.72153 0.04654 0.00000 0.02139 0.02129 2.74282 R37 2.03494 -0.00109 0.00000 -0.00066 -0.00066 2.03428 R38 2.96601 -0.05100 0.00000 -0.10916 -0.10909 2.85693 R39 2.02960 -0.00328 0.00000 -0.00048 -0.00048 2.02912 R40 2.82302 -0.02336 0.00000 0.00773 0.00748 2.83050 R41 2.03242 -0.00186 0.00000 -0.00007 -0.00007 2.03235 A1 1.86219 0.00026 0.00000 -0.00191 -0.00187 1.86032 A2 1.89702 0.00014 0.00000 0.00004 -0.00017 1.89685 A3 2.11837 -0.00214 0.00000 -0.00043 -0.00031 2.11806 A4 1.88551 -0.00126 0.00000 -0.00255 -0.00258 1.88293 A5 2.13404 0.00153 0.00000 -0.00325 -0.00354 2.13050 A6 1.50291 0.00154 0.00000 0.01116 0.01148 1.51439 A7 1.90994 0.00033 0.00000 0.00262 0.00257 1.91251 A8 1.86676 -0.00193 0.00000 -0.00501 -0.00487 1.86189 A9 2.00289 0.00264 0.00000 0.00531 0.00513 2.00802 A10 1.86777 0.00039 0.00000 -0.00109 -0.00110 1.86667 A11 1.91956 -0.00233 0.00000 0.00173 0.00193 1.92150 A12 1.89145 0.00081 0.00000 -0.00429 -0.00441 1.88704 A13 1.91555 0.00072 0.00000 0.00156 0.00144 1.91699 A14 1.90378 0.00119 0.00000 -0.00202 -0.00214 1.90164 A15 1.95777 -0.00323 0.00000 0.00106 0.00144 1.95921 A16 1.87010 -0.00049 0.00000 -0.00022 -0.00016 1.86994 A17 1.91945 0.00214 0.00000 0.00300 0.00280 1.92225 A18 1.89493 -0.00023 0.00000 -0.00354 -0.00358 1.89135 A19 1.89913 0.00036 0.00000 0.00131 0.00130 1.90043 A20 1.90818 -0.00179 0.00000 -0.00101 -0.00081 1.90737 A21 1.96863 0.00236 0.00000 -0.00051 -0.00082 1.96781 A22 1.86604 0.00035 0.00000 0.00012 0.00007 1.86611 A23 1.91296 -0.00096 0.00000 0.00084 0.00094 1.91389 A24 1.90608 -0.00044 0.00000 -0.00072 -0.00063 1.90545 A25 1.91182 0.00004 0.00000 0.00136 0.00145 1.91327 A26 1.92377 -0.00061 0.00000 -0.00024 -0.00018 1.92360 A27 1.94090 0.00096 0.00000 -0.00237 -0.00265 1.93825 A28 1.86754 0.00015 0.00000 0.00039 0.00034 1.86789 A29 1.90945 -0.00139 0.00000 0.00011 0.00030 1.90975 A30 1.90886 0.00081 0.00000 0.00087 0.00085 1.90971 A31 1.91304 -0.00161 0.00000 0.00202 0.00225 1.91529 A32 1.90589 -0.00084 0.00000 -0.00127 -0.00114 1.90475 A33 1.94044 0.00407 0.00000 -0.00156 -0.00217 1.93828 A34 1.86799 0.00063 0.00000 0.00033 0.00023 1.86823 A35 1.91241 -0.00089 0.00000 0.00195 0.00214 1.91456 A36 1.92263 -0.00151 0.00000 -0.00138 -0.00122 1.92140 A37 1.90985 0.00039 0.00000 -0.00037 -0.00042 1.90943 A38 1.90936 0.00026 0.00000 0.00122 0.00127 1.91063 A39 1.97010 -0.00110 0.00000 -0.00171 -0.00173 1.96837 A40 1.86538 -0.00017 0.00000 0.00022 0.00022 1.86560 A41 1.89384 0.00071 0.00000 -0.00089 -0.00093 1.89290 A42 1.91234 -0.00004 0.00000 0.00161 0.00166 1.91400 A43 1.90330 -0.00038 0.00000 0.00020 0.00022 1.90353 A44 1.91665 0.00034 0.00000 0.00017 0.00014 1.91679 A45 1.94523 0.00006 0.00000 -0.00081 -0.00080 1.94443 A46 1.87234 0.00001 0.00000 0.00021 0.00021 1.87255 A47 1.90913 -0.00009 0.00000 0.00018 0.00023 1.90936 A48 1.91567 0.00005 0.00000 0.00009 0.00004 1.91571 A49 1.90980 -0.00105 0.00000 0.00039 0.00055 1.91035 A50 1.90365 0.00020 0.00000 -0.00111 -0.00113 1.90253 A51 2.00046 0.00146 0.00000 0.00193 0.00167 2.00213 A52 1.86844 0.00022 0.00000 -0.00036 -0.00040 1.86804 A53 1.89985 -0.00007 0.00000 -0.00010 -0.00006 1.89979 A54 1.87703 -0.00081 0.00000 -0.00090 -0.00079 1.87624 A55 1.87572 -0.00068 0.00000 -0.00346 -0.00343 1.87229 A56 1.90570 0.00108 0.00000 0.00111 0.00088 1.90658 A57 1.98872 -0.00072 0.00000 0.00534 0.00567 1.99439 A58 1.86381 -0.00008 0.00000 -0.00099 -0.00095 1.86286 A59 1.90413 0.00083 0.00000 -0.00302 -0.00320 1.90094 A60 1.92118 -0.00040 0.00000 0.00052 0.00049 1.92167 A61 2.14445 0.01135 0.00000 0.00663 0.00649 2.15094 A62 2.15021 0.00902 0.00000 0.00652 0.00609 2.15630 A63 1.98759 -0.02059 0.00000 -0.01463 -0.01465 1.97294 A64 2.07980 -0.00307 0.00000 -0.01466 -0.01449 2.06531 A65 2.09894 0.00272 0.00000 0.00782 0.00760 2.10654 A66 2.10236 0.00022 0.00000 0.00567 0.00553 2.10789 A67 2.07748 -0.00291 0.00000 -0.01145 -0.01149 2.06599 A68 2.09896 0.00326 0.00000 0.00793 0.00784 2.10679 A69 2.10675 -0.00036 0.00000 0.00347 0.00338 2.11012 A70 2.02043 0.02878 0.00000 0.02219 0.02183 2.04226 A71 2.17083 -0.01591 0.00000 -0.00931 -0.00933 2.16150 A72 2.08291 -0.01372 0.00000 -0.00888 -0.00898 2.07393 A73 2.07796 0.01754 0.00000 -0.00327 -0.00351 2.07445 A74 2.09353 -0.00717 0.00000 -0.00072 -0.00112 2.09241 A75 2.11159 -0.01023 0.00000 0.00463 0.00422 2.11581 A76 1.75414 0.02938 0.00000 0.06752 0.06783 1.82197 A77 2.01907 0.00050 0.00000 0.01279 0.01287 2.03194 A78 1.57991 -0.04759 0.00000 -0.03161 -0.03215 1.54775 D1 3.00466 -0.00060 0.00000 0.00719 0.00718 3.01184 D2 0.98718 -0.00018 0.00000 0.00983 0.00979 0.99697 D3 -1.11124 -0.00148 0.00000 0.01551 0.01566 -1.09558 D4 0.99040 -0.00031 0.00000 0.01077 0.01082 1.00122 D5 -1.02709 0.00010 0.00000 0.01340 0.01344 -1.01365 D6 -3.12550 -0.00120 0.00000 0.01908 0.01931 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D25 0.90869 -0.00020 0.00000 0.00422 0.00423 0.91292 D26 -1.12358 0.00017 0.00000 0.00390 0.00387 -1.11971 D27 3.03532 0.00040 0.00000 0.00587 0.00580 3.04112 D28 -1.22833 -0.00042 0.00000 -0.00066 -0.00063 -1.22896 D29 3.02259 -0.00005 0.00000 -0.00097 -0.00099 3.02159 D30 0.89830 0.00018 0.00000 0.00100 0.00094 0.89923 D31 3.01382 -0.00090 0.00000 -0.00002 0.00007 3.01389 D32 0.98156 -0.00054 0.00000 -0.00034 -0.00029 0.98126 D33 -1.14273 -0.00030 0.00000 0.00163 0.00164 -1.14110 D34 1.53490 -0.00134 0.00000 -0.00970 -0.00956 1.52534 D35 -0.51548 -0.00118 0.00000 -0.01084 -0.01075 -0.52623 D36 -2.63554 -0.00243 0.00000 -0.01019 -0.00993 -2.64547 D37 -2.62948 0.00004 0.00000 -0.00778 -0.00779 -2.63727 D38 1.60333 0.00019 0.00000 -0.00892 -0.00898 1.59435 D39 -0.51673 -0.00106 0.00000 -0.00827 -0.00816 -0.52489 D40 -0.59058 -0.00033 0.00000 -0.00757 -0.00753 -0.59811 D41 -2.64095 -0.00018 0.00000 -0.00871 -0.00872 -2.64967 D42 1.52217 -0.00143 0.00000 -0.00806 -0.00791 1.51427 D43 -2.75947 0.00036 0.00000 -0.01115 -0.01125 -2.77072 D44 -0.71827 -0.00029 0.00000 -0.01034 -0.01034 -0.72862 D45 1.40673 -0.00010 0.00000 -0.01393 -0.01403 1.39270 D46 -0.64533 0.00010 0.00000 -0.01091 -0.01094 -0.65627 D47 1.39586 -0.00054 0.00000 -0.01009 -0.01003 1.38583 D48 -2.76232 -0.00036 0.00000 -0.01368 -0.01372 -2.77604 D49 1.39497 -0.00005 0.00000 -0.00988 -0.00987 1.38510 D50 -2.84702 -0.00069 0.00000 -0.00906 -0.00896 -2.85598 D51 -0.72201 -0.00051 0.00000 -0.01266 -0.01265 -0.73466 D52 -0.48191 -0.00041 0.00000 0.01045 0.01050 -0.47140 D53 1.55631 -0.00024 0.00000 0.01120 0.01126 1.56756 D54 -2.59275 -0.00086 0.00000 0.01298 0.01313 -2.57962 D55 -2.59926 -0.00044 0.00000 0.00763 0.00766 -2.59159 D56 -0.56104 -0.00027 0.00000 0.00838 0.00842 -0.55263 D57 1.57309 -0.00089 0.00000 0.01016 0.01028 1.58337 D58 1.63332 0.00021 0.00000 0.00688 0.00682 1.64014 D59 -2.61165 0.00038 0.00000 0.00763 0.00757 -2.60408 D60 -0.47752 -0.00023 0.00000 0.00941 0.00944 -0.46808 D61 -1.15066 0.00020 0.00000 -0.00283 -0.00290 -1.15356 D62 0.89635 0.00019 0.00000 -0.00236 -0.00244 0.89391 D63 3.02306 0.00052 0.00000 -0.00267 -0.00282 3.02023 D64 3.01260 -0.00007 0.00000 -0.00062 -0.00060 3.01199 D65 -1.22358 -0.00008 0.00000 -0.00016 -0.00014 -1.22372 D66 0.90313 0.00025 0.00000 -0.00047 -0.00053 0.90260 D67 0.98180 -0.00025 0.00000 -0.00127 -0.00126 0.98055 D68 3.02881 -0.00026 0.00000 -0.00081 -0.00079 3.02802 D69 -1.12767 0.00007 0.00000 -0.00112 -0.00118 -1.12885 D70 0.42233 -0.00050 0.00000 0.00045 0.00051 0.42283 D71 2.46093 -0.00073 0.00000 -0.00040 -0.00030 2.46063 D72 -1.71711 -0.00064 0.00000 -0.00108 -0.00103 -1.71814 D73 -1.68373 -0.00001 0.00000 0.00060 0.00059 -1.68314 D74 0.35487 -0.00023 0.00000 -0.00025 -0.00022 0.35465 D75 2.46002 -0.00014 0.00000 -0.00093 -0.00095 2.45907 D76 2.54960 0.00000 0.00000 0.00019 0.00018 2.54978 D77 -1.69498 -0.00022 0.00000 -0.00066 -0.00063 -1.69562 D78 0.41016 -0.00013 0.00000 -0.00134 -0.00136 0.40880 D79 3.06295 -0.00082 0.00000 0.00835 0.00850 3.07144 D80 -1.20478 -0.00073 0.00000 0.00591 0.00600 -1.19878 D81 0.95104 -0.00094 0.00000 0.01123 0.01138 0.96242 D82 0.91814 -0.00042 0.00000 0.00657 0.00665 0.92479 D83 2.93360 -0.00032 0.00000 0.00412 0.00415 2.93774 D84 -1.19377 -0.00054 0.00000 0.00945 0.00953 -1.18424 D85 -1.10045 -0.00021 0.00000 0.00753 0.00757 -1.09289 D86 0.91501 -0.00011 0.00000 0.00508 0.00507 0.92007 D87 3.07083 -0.00033 0.00000 0.01041 0.01045 3.08128 D88 1.09878 0.00174 0.00000 0.00432 0.00471 1.10349 D89 -2.09241 -0.00445 0.00000 -0.03488 -0.03490 -2.12732 D90 -0.99722 0.00248 0.00000 0.00738 0.00765 -0.98957 D91 2.09477 -0.00371 0.00000 -0.03182 -0.03196 2.06282 D92 -3.03700 0.00232 0.00000 0.01005 0.01038 -3.02661 D93 0.05500 -0.00387 0.00000 -0.02916 -0.02923 0.02577 D94 -3.11724 0.00511 0.00000 -0.01737 -0.01709 -3.13432 D95 0.09339 0.00739 0.00000 0.00192 0.00227 0.09566 D96 0.06974 0.01009 0.00000 0.01801 0.01831 0.08804 D97 -3.00282 0.01237 0.00000 0.03730 0.03766 -2.96515 D98 3.06256 0.00018 0.00000 0.02958 0.03002 3.09257 D99 -0.08166 -0.00374 0.00000 0.00731 0.00743 -0.07423 D100 -0.12459 -0.00476 0.00000 -0.00593 -0.00549 -0.13008 D101 3.01437 -0.00867 0.00000 -0.02821 -0.02808 2.98630 D102 0.67138 0.02298 0.00000 0.03021 0.03071 0.70210 D103 -2.61564 0.01531 0.00000 0.06173 0.06205 -2.55359 D104 -2.53938 0.02080 0.00000 0.01096 0.01142 -2.52796 D105 0.45678 0.01313 0.00000 0.04248 0.04276 0.49954 D106 -0.61376 -0.02120 0.00000 -0.01377 -0.01376 -0.62752 D107 2.51290 -0.01094 0.00000 0.03528 0.03501 2.54791 D108 2.53048 -0.01727 0.00000 0.00860 0.00886 2.53934 D109 -0.62605 -0.00702 0.00000 0.05765 0.05763 -0.56842 D110 3.10428 -0.01121 0.00000 -0.05629 -0.05567 3.04860 D111 -1.14972 -0.01776 0.00000 -0.04303 -0.04327 -1.19299 D112 0.10032 -0.00351 0.00000 -0.08591 -0.08517 0.01515 D113 2.12951 -0.01006 0.00000 -0.07265 -0.07277 2.05674 D114 2.91023 0.02368 0.00000 0.09430 0.09409 3.00432 D115 1.13123 0.01435 0.00000 0.03319 0.03289 1.16412 D116 -0.21628 0.01328 0.00000 0.04478 0.04469 -0.17159 D117 -1.99527 0.00395 0.00000 -0.01633 -0.01651 -2.01178 Item Value Threshold Converged? Maximum Force 0.050999 0.000450 NO RMS Force 0.009195 0.000300 NO Maximum Displacement 0.206445 0.001800 NO RMS Displacement 0.034033 0.001200 NO Predicted change in Energy=-1.871384D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:51:40 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453698 1.485561 1.647221 2 1 0 -0.539905 0.449542 1.220120 3 1 0 -1.463260 1.743285 2.070842 4 6 0 -0.160104 2.459387 0.511076 5 1 0 -0.205292 3.512180 0.897038 6 1 0 -0.993388 2.347395 -0.232647 7 6 0 1.153634 2.225224 -0.212969 8 1 0 1.523012 1.185882 -0.005235 9 1 0 0.978616 2.299045 -1.318395 10 6 0 2.209216 3.240154 0.171739 11 1 0 2.295531 3.268554 1.292711 12 1 0 1.878822 4.260749 -0.156227 13 6 0 3.563674 2.936119 -0.436351 14 1 0 3.632516 3.401570 -1.454315 15 1 0 3.688039 1.829356 -0.572160 16 6 0 4.684298 3.465937 0.437145 17 1 0 5.616407 3.587059 -0.174626 18 1 0 4.405103 4.484211 0.816037 19 6 0 4.954416 2.534666 1.599607 20 1 0 4.016137 1.967018 1.849433 21 1 0 5.724372 1.775858 1.299761 22 6 0 5.416852 3.266232 2.841407 23 1 0 6.421391 3.724391 2.643954 24 1 0 4.708127 4.104449 3.075474 25 6 0 5.514974 2.330964 4.030231 26 1 0 5.659872 1.279028 3.667267 27 1 0 6.423607 2.599097 4.632301 28 6 0 4.316273 2.366816 4.969343 29 1 0 4.484763 1.580944 5.756097 30 1 0 4.291706 3.356902 5.500919 31 6 0 3.016431 2.112235 4.307162 32 6 0 2.701548 0.911731 3.684965 33 6 0 1.917295 3.037202 4.333508 34 6 0 1.369195 0.777809 3.046707 35 1 0 3.374015 0.073199 3.736788 36 6 0 0.714632 2.700520 3.593966 37 1 0 1.977188 3.945998 4.907391 38 6 0 0.847109 1.977343 2.288984 39 1 0 0.813861 -0.140412 3.008725 40 1 0 -0.247454 2.998454 3.971152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123914 0.000000 3 H 1.124763 1.802799 0.000000 4 C 1.524912 2.164825 2.154968 0.000000 5 H 2.175239 3.097757 2.467649 1.122222 0.000000 6 H 2.137271 2.432699 2.427301 1.122510 1.803887 7 C 2.567279 2.841630 3.506593 1.518217 2.176017 8 H 2.593800 2.509844 3.679485 2.172849 3.035259 9 H 3.392367 3.488641 4.214090 2.160869 2.789530 10 C 3.513795 4.055155 4.397077 2.517623 2.535726 11 H 3.295907 3.998974 4.130429 2.701083 2.543625 12 H 4.049042 4.719096 4.739934 2.801325 2.452194 13 C 4.752333 5.076053 5.742729 3.871875 4.039168 14 H 5.476108 5.768549 6.414326 4.374293 4.502207 15 H 4.711457 4.794962 5.790402 4.047042 4.488704 16 C 5.637834 6.083090 6.590066 4.948418 4.911388 17 H 6.676945 7.049078 7.652667 5.925362 5.919987 18 H 5.769810 6.394914 6.597340 5.003402 4.712445 19 C 5.509136 5.888914 6.483433 5.229616 5.298275 20 H 4.500234 4.843168 5.488430 4.413005 4.595110 21 H 6.194638 6.403641 7.228947 5.976311 6.191761 22 C 6.249818 6.785666 7.088658 6.097859 5.953953 23 H 7.298814 7.823783 8.149906 7.033171 6.856360 24 H 5.961788 6.659018 6.683592 5.743000 5.407222 25 C 6.482167 6.935274 7.271886 6.678882 6.628244 26 H 6.441970 6.716682 7.314583 6.725096 6.860123 27 H 7.579445 8.046991 8.336435 7.768479 7.663433 28 C 5.879263 6.427681 6.495622 6.318439 6.191937 29 H 6.424979 6.863122 6.999031 7.060928 7.024012 30 H 6.393103 7.079720 6.891213 6.747050 6.437610 31 C 4.416990 4.994187 5.020446 4.961971 4.895742 32 C 3.799639 4.098304 4.543402 4.545092 4.794225 33 C 3.904528 4.735716 4.268727 4.388672 4.066978 34 C 2.404665 2.662488 3.147580 3.405273 3.817967 35 H 4.583934 4.668407 5.381802 5.346879 5.718585 36 C 2.575061 3.503700 2.824787 3.213646 2.962849 37 H 4.753069 5.670708 4.973393 5.109366 4.586322 38 C 1.531603 2.323887 2.332418 2.099477 2.323960 39 H 2.470666 2.319447 3.100519 3.734409 4.340429 40 H 2.780654 3.761736 2.581629 3.502906 3.117029 6 7 8 9 10 6 H 0.000000 7 C 2.150585 0.000000 8 H 2.780845 1.122420 0.000000 9 H 2.251662 1.121627 1.805516 0.000000 10 C 3.349212 1.514047 2.173069 2.149549 0.000000 11 H 3.740620 2.158597 2.572736 3.080923 1.124649 12 H 3.452007 2.161592 3.099066 2.451385 1.121756 13 C 4.599446 2.522611 2.722773 2.804709 1.515509 14 H 4.899260 3.011575 3.385131 2.877016 2.167000 15 H 4.722223 2.590162 2.328692 2.849289 2.175006 16 C 5.825451 3.798369 3.922764 4.263289 2.499490 17 H 6.725290 4.666092 4.748708 4.947352 3.442276 18 H 5.899951 4.090712 4.456445 4.590377 2.604748 19 C 6.226443 4.222219 4.021102 4.937331 3.173742 20 H 5.438298 3.537527 3.204003 4.401353 2.774976 21 H 6.913987 4.835486 4.438751 5.445242 3.971513 22 C 7.168350 5.346769 5.252924 6.159329 4.173336 23 H 8.071549 6.177280 6.120159 6.881542 4.908029 24 H 6.821890 5.194206 5.306011 6.039439 3.927244 25 C 7.780179 6.085821 5.790678 7.013370 5.161649 26 H 7.785667 6.021437 5.532590 6.914580 5.288833 27 H 8.873719 7.168615 6.893456 8.071477 6.169980 28 C 7.433275 6.072783 5.826091 7.119002 5.312195 29 H 8.152462 6.865950 6.490068 7.928251 6.254290 30 H 7.862894 6.616397 6.534273 7.654976 5.722810 31 C 6.061668 4.890232 4.656736 5.986191 4.361826 32 C 5.573273 4.394905 3.883513 5.470534 4.243430 33 C 5.458726 4.681127 4.733660 5.776677 4.176929 34 C 4.335847 3.573089 3.082942 4.639054 3.877399 35 H 6.324761 5.016163 4.320534 6.020565 4.908761 36 C 4.205354 3.861526 3.987713 4.935803 3.773145 37 H 6.148158 5.464192 5.653177 6.516902 4.793585 38 C 3.143723 2.532819 2.519264 3.624081 2.816514 39 H 4.467866 4.011358 3.368368 4.970117 4.628578 40 H 4.318822 4.479710 4.715042 5.474644 4.530915 11 12 13 14 15 11 H 0.000000 12 H 1.804860 0.000000 13 C 2.169874 2.161444 0.000000 14 H 3.058001 2.344923 1.121443 0.000000 15 H 2.736442 3.059075 1.121978 1.803645 0.000000 16 C 2.545027 2.975653 1.516410 2.165180 2.165554 17 H 3.644549 3.797860 2.169317 2.368086 2.639347 18 H 2.480994 2.716123 2.161727 2.631254 3.080507 19 C 2.775328 3.939745 2.498090 3.438805 2.611081 20 H 2.228098 3.721826 2.523626 3.622134 2.447593 21 H 3.739671 4.804460 3.004813 3.821483 2.766514 22 C 3.484409 4.742629 3.779807 4.653535 4.087278 23 H 4.365360 5.363173 4.275067 4.967680 4.626636 24 H 3.114095 4.298057 3.873975 4.708499 4.418355 25 C 4.328730 5.871295 4.911633 5.896617 4.977078 26 H 4.573349 6.148667 4.896905 5.903046 4.707837 27 H 5.351826 6.807801 5.829583 6.743963 5.929776 28 C 4.291172 5.983279 5.487444 6.542294 5.602838 29 H 5.250008 6.994845 6.405569 7.485388 6.383049 30 H 4.658491 6.216289 5.996521 6.986544 6.291272 31 C 3.308125 5.082530 4.845532 5.936039 4.933444 32 C 3.382653 5.162127 4.671900 5.786034 4.465234 33 C 3.072952 4.653630 5.047013 6.047615 5.353505 34 C 3.184088 4.759137 4.648197 5.680312 4.424815 35 H 4.164966 5.909886 5.064324 6.171906 4.663661 36 C 2.849154 4.225352 4.941255 5.872874 5.191982 37 H 3.691366 5.074345 5.665013 6.596045 6.118224 38 C 2.181218 3.501062 3.965656 4.878442 4.034715 39 H 4.094033 5.524608 5.375413 6.356821 4.996362 40 H 3.703212 4.811414 5.827064 6.682243 6.123446 16 17 18 19 20 16 C 0.000000 17 H 1.121499 0.000000 18 H 1.121780 1.803761 0.000000 19 C 1.513786 2.166487 2.171739 0.000000 20 H 2.165123 3.046673 2.748720 1.124725 0.000000 21 H 2.163845 2.337931 3.051169 1.121841 1.804646 22 C 2.521308 3.039606 2.570843 1.513639 2.152666 23 H 2.820337 2.934494 2.825602 2.158269 3.082997 24 H 2.714599 3.414062 2.311082 2.168654 2.559422 25 C 3.858556 4.389634 4.024839 2.502730 2.671114 26 H 4.020946 4.482080 4.469581 2.519824 2.545529 27 H 4.623413 4.973348 4.710826 3.370446 3.733603 28 C 4.678069 5.444241 4.662746 3.433733 3.159708 29 H 5.646616 6.362279 5.730576 4.290288 3.953566 30 H 5.080141 5.832634 4.819938 4.041719 3.916767 31 C 4.426209 5.387152 4.443268 3.356351 2.657241 32 C 4.582969 5.527226 4.888298 3.472470 2.492178 33 C 4.798101 5.857393 4.544846 4.117143 3.423603 34 C 5.002575 6.025586 5.284888 4.246699 3.139105 35 H 4.910719 5.716179 5.389894 3.622711 2.749724 36 C 5.129292 6.246250 4.951567 4.688362 3.805437 37 H 5.248048 6.260962 4.787862 4.668745 4.174300 38 C 4.513229 5.604174 4.594919 4.201882 3.199382 39 H 5.882097 6.862377 6.252363 5.126973 4.004971 40 H 6.085223 7.205471 5.814509 5.735746 4.872757 21 22 23 24 25 21 H 0.000000 22 C 2.166207 0.000000 23 H 2.467685 1.121604 0.000000 24 H 3.099717 1.122357 1.807188 0.000000 25 C 2.794183 1.515803 2.164485 2.169749 0.000000 26 H 2.419935 2.165660 2.758057 3.039579 1.122189 27 H 3.503209 2.160076 2.284692 2.762728 1.122496 28 C 3.974645 2.558972 3.417889 2.599934 1.523187 29 H 4.629638 3.493480 4.246213 3.688320 2.145339 30 H 4.711895 2.889149 3.582298 2.571967 2.170681 31 C 4.060856 3.040094 4.118138 2.889258 2.523341 32 C 3.946311 3.691631 4.778283 3.819854 3.169983 33 C 5.028762 3.811263 4.859394 3.241977 3.678865 34 C 4.797445 4.755830 5.862528 4.713367 4.535096 35 H 3.789766 3.894914 4.879753 4.297461 3.125271 36 C 5.587116 4.795544 5.875196 4.264722 4.834271 37 H 5.636123 4.069602 4.992314 3.292272 3.986687 38 C 4.980647 4.780058 5.852418 4.477790 4.994592 39 H 5.541278 5.728940 6.820129 5.760956 5.408479 40 H 6.655357 5.782076 6.838270 5.155895 5.801260 26 27 28 29 30 26 H 0.000000 27 H 1.804761 0.000000 28 C 2.164242 2.146720 0.000000 29 H 2.415625 2.461436 1.124707 0.000000 30 H 3.090585 2.423585 1.124031 1.804553 0.000000 31 C 2.844553 3.457108 1.480839 2.130183 2.144896 32 C 2.981091 4.195041 2.524725 2.813768 3.435862 33 C 4.188310 4.537407 2.570759 3.276635 2.665123 34 C 4.364198 5.601631 3.860925 4.206255 4.606077 35 H 2.585343 4.059817 2.769065 2.754027 3.838882 36 C 5.146009 5.803517 3.869734 4.488000 4.106429 37 H 4.713045 4.654079 2.822937 3.549889 2.460955 38 C 5.054700 6.080710 4.401262 5.040886 4.907642 39 H 5.092378 6.450594 4.732558 4.897616 5.526088 40 H 6.159974 6.715628 4.714124 5.252546 4.803400 31 32 33 34 35 31 C 0.000000 32 C 1.388341 0.000000 33 C 1.436787 2.356541 0.000000 34 C 2.466338 1.483399 2.657278 0.000000 35 H 2.147292 1.076120 3.356103 2.234276 0.000000 36 C 2.480525 2.675048 1.451439 2.103512 3.741061 37 H 2.191571 3.350492 1.076494 3.724140 4.280188 38 C 2.966006 2.554062 2.539425 1.511820 3.479534 39 H 3.407591 2.264436 3.615225 1.073764 2.670224 40 H 3.398711 3.623939 2.195209 2.898175 4.661233 36 37 38 39 40 36 C 0.000000 37 H 2.206887 0.000000 38 C 1.497837 3.465363 0.000000 39 H 2.902284 4.653710 2.236966 0.000000 40 H 1.075474 2.592956 2.251761 3.450382 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): 0.6811104 0.4801751 0.3204308 Leave Link 202 at Thu Nov 12 13:51:41 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 13:51:41 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= 552.898761644 ECS= 6.365013547 EG= 0.737900701 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.001675892 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 647.4415274010 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 Thu Nov 12 13:51:41 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 13:51:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:51:41 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 13:51:41 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.167003080136283 DIIS: error= 4.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.167003080136283 IErMin= 1 ErrMin= 4.27D-03 ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-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=8.63D-04 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.161502110490233 Delta-E= -0.005500969646 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.161502110490233 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: -0.496D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.487D+00 0.149D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.83D-04 MaxDP=7.78D-03 DE=-5.50D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.160231309633105 Delta-E= -0.001270800857 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.160231309633105 IErMin= 3 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.154D+00-0.602D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.154D+00-0.599D+00 0.145D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=2.77D-03 DE=-1.27D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.160102707425835 Delta-E= -0.000128602207 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.160102707425835 IErMin= 4 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.179D-01-0.288D-01-0.266D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.179D-01-0.287D-01-0.265D+00 0.128D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.65D-03 DE=-1.29D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.160068810625376 Delta-E= -0.000033896800 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.160068810625376 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.41D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.302D-01 0.104D+00-0.841D-01-0.871D+00 0.188D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.302D-01 0.104D+00-0.840D-01-0.870D+00 0.188D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.20D-03 DE=-3.39D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.160044295132821 Delta-E= -0.000024515493 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.160044295132821 IErMin= 6 ErrMin= 8.27D-05 ErrMax= 8.27D-05 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-02-0.297D-01 0.832D-01-0.246D-01-0.693D+00 0.166D+01 Coeff: 0.745D-02-0.297D-01 0.832D-01-0.246D-01-0.693D+00 0.166D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=1.71D-03 DE=-2.45D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.160032854602036 Delta-E= -0.000011440531 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.160032854602036 IErMin= 7 ErrMin= 4.57D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 5.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.107D-01 0.219D-01 0.699D-01-0.237D+00-0.427D+00 Coeff-Com: 0.158D+01 Coeff: 0.305D-02-0.107D-01 0.219D-01 0.699D-01-0.237D+00-0.427D+00 Coeff: 0.158D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=1.32D-03 DE=-1.14D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.160028023461905 Delta-E= -0.000004831140 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.160028023461905 IErMin= 8 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-03-0.215D-02 0.251D-02 0.254D-01 0.404D-02-0.232D+00 Coeff-Com: -0.874D-01 0.129D+01 Coeff: 0.718D-03-0.215D-02 0.251D-02 0.254D-01 0.404D-02-0.232D+00 Coeff: -0.874D-01 0.129D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=6.69D-04 DE=-4.83D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.160026875952553 Delta-E= -0.000001147509 Rises=F Damp=F DIIS: error= 9.50D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.160026875952553 IErMin= 9 ErrMin= 9.50D-06 ErrMax= 9.50D-06 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 8.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.869D-03-0.371D-02 0.178D-02 0.239D-01-0.332D-02 Coeff-Com: -0.164D+00-0.900D-01 0.124D+01 Coeff: -0.137D-03 0.869D-03-0.371D-02 0.178D-02 0.239D-01-0.332D-02 Coeff: -0.164D+00-0.900D-01 0.124D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=2.85D-04 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.160026699068908 Delta-E= -0.000000176884 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.160026699068908 IErMin=10 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-05 0.987D-04-0.239D-03-0.268D-02 0.744D-02-0.215D-02 Coeff-Com: 0.274D-01-0.100D+00-0.139D+00 0.121D+01 Coeff: -0.287D-05 0.987D-04-0.239D-03-0.268D-02 0.744D-02-0.215D-02 Coeff: 0.274D-01-0.100D+00-0.139D+00 0.121D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=5.73D-05 DE=-1.77D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.160026684192758 Delta-E= -0.000000014876 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.160026684192758 IErMin=11 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-04 0.604D-04 0.123D-03-0.122D-02 0.171D-02 0.141D-02 Coeff-Com: -0.480D-02 0.213D-01-0.963D-02-0.293D+00 0.128D+01 Coeff: -0.292D-04 0.604D-04 0.123D-03-0.122D-02 0.171D-02 0.141D-02 Coeff: -0.480D-02 0.213D-01-0.963D-02-0.293D+00 0.128D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.37D-07 MaxDP=1.01D-05 DE=-1.49D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.160026682878652 Delta-E= -0.000000001314 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.160026682878652 IErMin=12 ErrMin= 4.40D-07 ErrMax= 4.40D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-05-0.583D-05 0.318D-04-0.116D-03 0.835D-04-0.291D-03 Coeff-Com: 0.164D-02-0.691D-02 0.485D-03 0.901D-01-0.571D+00 0.149D+01 Coeff: 0.275D-05-0.583D-05 0.318D-04-0.116D-03 0.835D-04-0.291D-03 Coeff: 0.164D-02-0.691D-02 0.485D-03 0.901D-01-0.571D+00 0.149D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=4.81D-06 DE=-1.31D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.160026682693797 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.160026682693797 IErMin=13 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-05-0.116D-04 0.173D-04 0.223D-04 0.489D-04-0.461D-05 Coeff-Com: -0.761D-03 0.233D-02-0.108D-02-0.273D-01 0.197D+00-0.733D+00 Coeff-Com: 0.156D+01 Coeff: 0.269D-05-0.116D-04 0.173D-04 0.223D-04 0.489D-04-0.461D-05 Coeff: -0.761D-03 0.233D-02-0.108D-02-0.273D-01 0.197D+00-0.733D+00 Coeff: 0.156D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.29D-06 DE=-1.85D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.160026682670377 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.160026682670377 IErMin=14 ErrMin= 4.70D-08 ErrMax= 4.70D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-05-0.137D-04 0.259D-04 0.977D-05-0.789D-04-0.241D-04 Coeff-Com: 0.171D-03-0.397D-03 0.405D-04 0.617D-02-0.414D-01 0.182D+00 Coeff-Com: -0.639D+00 0.149D+01 Coeff: 0.374D-05-0.137D-04 0.259D-04 0.977D-05-0.789D-04-0.241D-04 Coeff: 0.171D-03-0.397D-03 0.405D-04 0.617D-02-0.414D-01 0.182D+00 Coeff: -0.639D+00 0.149D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=8.15D-07 DE=-2.34D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.160026682669923 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.160026682669923 IErMin=15 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 2.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-06-0.151D-05 0.732D-05-0.226D-04 0.242D-04 0.149D-04 Coeff-Com: -0.395D-04 0.711D-04 0.384D-04-0.828D-03 0.530D-02-0.206D-01 Coeff-Com: 0.924D-01-0.543D+00 0.147D+01 Coeff: 0.310D-06-0.151D-05 0.732D-05-0.226D-04 0.242D-04 0.149D-04 Coeff: -0.395D-04 0.711D-04 0.384D-04-0.828D-03 0.530D-02-0.206D-01 Coeff: 0.924D-01-0.543D+00 0.147D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.98D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.160026682668217 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.97D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.160026682668217 IErMin=16 ErrMin= 6.97D-09 ErrMax= 6.97D-09 EMaxC= 1.00D-01 BMatC= 4.46D-15 BMatP= 4.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.39D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.152D-07 0.996D-06-0.700D-05 0.617D-05-0.444D-05 0.149D-04 Coeff-Com: -0.176D-04-0.209D-04 0.229D-03-0.127D-02 0.467D-02-0.150D-01 Coeff-Com: 0.957D-01-0.523D+00 0.144D+01 Coeff: -0.152D-07 0.996D-06-0.700D-05 0.617D-05-0.444D-05 0.149D-04 Coeff: -0.176D-04-0.209D-04 0.229D-03-0.127D-02 0.467D-02-0.150D-01 Coeff: 0.957D-01-0.523D+00 0.144D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=8.83D-08 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.01D-09 MaxDP=8.83D-08 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.160026682668 A.U. after 17 cycles Convg = 0.5005D-08 -V/T = 1.0011 KE=-1.434057191852D+02 PE=-1.092393444835D+03 EE= 5.885176633017D+02 Leave Link 502 at Thu Nov 12 13:51:42 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 Thu Nov 12 13:51:42 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 13:51:42 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.2572814973 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 Thu Nov 12 13:51:42 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 1.963D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:51:42 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:51:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.899763763801 Leave Link 401 at Thu Nov 12 13:51:44 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 Thu Nov 12 13:51:45 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 -0.000543 CU -0.001182 UV -0.000683 TOTAL -230.554421 ITN= 1 MaxIt= 64 E= -230.5520125345 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5547854751 DE=-2.77D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5554805245 DE=-6.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5556752976 DE=-1.95D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5557615128 DE=-8.62D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5558024887 DE=-4.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5558218057 DE=-1.93D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5558324216 DE=-1.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5558377960 DE=-5.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5558408132 DE=-3.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5558423802 DE=-1.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5558432496 DE=-8.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5558437060 DE=-4.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5558439550 DE=-2.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5558440857 DE=-1.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5558441556 DE=-7.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5558441920 DE=-3.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5558442110 DE=-1.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5558442207 DE=-9.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5939380060 ( 1) 0.8444374 ( 3)-0.2519172 ( 2)-0.1952735 ( 13)-0.1877123 ( 31)-0.1732343 ( 9) 0.1474975 ( 64)-0.1207825 ( 17) 0.0924005 ( 36)-0.0919051 ( 4) 0.0857204 ( 101)-0.0736796 ( 6) 0.0639594 ( 67) 0.0564576 ( 41)-0.0535872 ( 43)-0.0533506 ( 69)-0.0520152 ( 23)-0.0516523 ( 78) 0.0489464 ( 30) 0.0487372 ( 5)-0.0477737 ( 73)-0.0463378 ( 105) 0.0428530 ( 62)-0.0418939 ( 42) 0.0383376 ( 48) 0.0380508 ( 57) 0.0327613 ( 60)-0.0298118 ( 88) 0.0284623 ( 142) 0.0279882 ( 84) 0.0275960 ( 135) 0.0261775 ( 171) 0.0260143 ( 160) 0.0259487 ( 22)-0.0259227 ( 85) 0.0234868 ( 50) 0.0228120 ( 10) 0.0215590 ( 29)-0.0215337 ( 14)-0.0214730 ( 93) 0.0209736 ( 152)-0.0198830 ( 33) 0.0196396 ( 34) 0.0196186 ( 38)-0.0181616 ( 120) 0.0181589 ( 51)-0.0178205 ( 24)-0.0177730 ( 95)-0.0171221 ( 116)-0.0167883 ( 126)-0.0166843 ( ( 2) EIGENVALUE -230.5558442257 ( 4) 0.8441445 ( 6) 0.2371022 ( 20)-0.2077458 ( 5)-0.1614751 ( 47)-0.1480398 ( 7) 0.1203599 ( 22)-0.1159135 ( 37) 0.1097473 ( 24)-0.1071496 ( 21)-0.0867864 ( 1)-0.0788362 ( 137)-0.0783533 ( 58) 0.0763700 ( 70)-0.0700830 ( 71) 0.0680683 ( 113)-0.0680648 ( 13) 0.0680453 ( 106)-0.0655078 ( 19)-0.0571765 ( 2) 0.0554354 ( 45) 0.0483709 ( 76) 0.0481267 ( 26) 0.0450194 ( 49) 0.0390534 ( 99)-0.0365603 ( 52)-0.0326066 ( 72) 0.0316744 ( 166) 0.0311870 ( 39)-0.0308744 ( 3) 0.0303674 ( 107) 0.0287172 ( 125)-0.0280257 ( 154)-0.0268328 ( 32)-0.0263857 ( 56)-0.0263400 ( 28)-0.0262370 ( 103) 0.0261326 ( 108) 0.0259892 ( 66)-0.0259285 ( 16)-0.0253196 ( 31) 0.0249273 ( 63)-0.0231260 ( 17)-0.0229777 ( 25)-0.0227734 ( 149)-0.0227343 ( 44)-0.0210210 ( 173)-0.0201896 ( 102)-0.0199999 ( 150)-0.0193365 ( 64) 0.0188063 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190658D+01 2 -0.514378D-02 0.100757D+01 3 0.117327D-01 0.780114D-01 0.177874D+01 4 -0.649836D-01 0.199498D+00 0.347484D+00 0.100879D+01 5 0.215559D-01 0.323874D+00 0.160802D+00 -0.231969D-01 0.197821D+00 6 -0.459475D-02 0.246798D-01 -0.728310D-01 -0.268453D-01 -0.494398D-02 6 6 0.100497D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193078D+01 2 0.514341D-02 0.179952D+01 3 -0.117327D-01 -0.780105D-01 0.173367D+01 4 0.649838D-01 -0.199501D+00 -0.347483D+00 0.275957D+00 5 -0.215567D-01 -0.323874D+00 -0.160800D+00 0.231971D-01 0.186904D+00 6 0.459460D-02 -0.246797D-01 0.728312D-01 0.268454D-01 0.494361D-02 6 6 0.731650D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191868D+01 2 -0.186614D-06 0.140354D+01 3 -0.391594D-08 0.424346D-06 0.175621D+01 4 0.988906D-07 -0.150487D-05 0.539452D-06 0.642374D+00 5 -0.407911D-06 0.997884D-07 0.886440D-06 0.129429D-06 0.192362D+00 6 -0.731401D-07 0.325569D-07 0.126166D-06 0.270654D-07 -0.184485D-06 6 6 0.868308D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 13:57:00 2009, MaxMem= 104857600 cpu: 314.4 (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 Thu Nov 12 13:57:00 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 Thu Nov 12 13:57:01 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= -0.0380938 Derivative Coupling -0.0016399080 0.0037646642 -0.0001808032 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005431394 0.0008754374 0.0007942254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0171730176 0.0465785288 0.0120803030 -0.0377694420 -0.0347031483 -0.0306254161 0.0497230781 -0.0145009853 0.0141457349 0.0612649365 -0.0298824961 0.0214819797 -0.0026990464 -0.0021669759 0.0077586733 -0.0330151803 -0.0231825236 -0.0477571488 0.0015377467 0.0029117923 -0.0053511598 -0.0201216781 0.0446192810 0.0316381990 0.0008492185 0.0012457779 -0.0060212850 -0.0004135683 0.0044406477 0.0020366977 Unscaled Gradient Difference 0.0011415034 -0.0009978405 -0.0025274235 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003994140 -0.0011407061 0.0005801213 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0051135995 -0.0216827333 -0.0232314005 -0.0044618120 0.0101205157 0.0081349139 -0.0625404132 0.0008775157 -0.0233582362 0.0270496791 -0.0153112855 -0.0538881468 -0.0034836657 -0.0020125682 0.0037377321 0.0475843300 0.0932280049 0.0284299540 -0.0055337592 -0.0068961772 0.0112871277 -0.0169952960 -0.0675530129 0.0806540135 0.0110349373 -0.0098677994 -0.0169182720 0.0006914828 0.0212360866 -0.0129003835 Gradient of iOther State -0.0130306440 -0.0249654464 0.0035793175 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007905253 -0.0011175250 0.0001637450 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0304681149 -0.0074888302 0.0241919462 0.0242236248 0.0130425450 -0.0003054066 0.0184520023 0.0112455131 0.0104099261 -0.0627227990 -0.0200318285 0.0559647699 0.0061875389 0.0039434778 -0.0042482314 -0.0436706447 -0.0669587761 0.0131821938 0.0079150333 0.0070593038 -0.0091874801 0.0473697345 0.0957265698 -0.1214492500 -0.0141497754 0.0109286363 0.0145482137 -0.0002516603 -0.0213836397 0.0131502558 Gradient of iVec State. -0.0118891406 -0.0259632868 0.0010518940 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003911112 -0.0022582311 0.0007438663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0355817144 -0.0291715634 0.0009605456 0.0197618127 0.0231630607 0.0078295072 -0.0440884109 0.0121230289 -0.0129483100 -0.0356731199 -0.0353431140 0.0020766231 0.0027038731 0.0019309096 -0.0005104992 0.0039136853 0.0262692288 0.0416121478 0.0023812741 0.0001631266 0.0020996476 0.0303744385 0.0281735569 -0.0407952365 -0.0031148380 0.0010608369 -0.0023700583 0.0004398225 -0.0001475530 0.0002498724 The angle between DerCp and UGrDif has cos=-0.346 and it is: 1.924 rad or :110.25 degrees. The length**2 of DerCp is:0.0217 and GrDif is:0.0340 But the length of DerCp is:0.1472 and GrDif is:0.1845 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1472) and UGrDif(L=0.1845) is 110.25 degs Angle of Force (L=0.1207) and UGrDif(L=0.1845) is 85.77 degs Angle of Force (L=0.1207) and DerCp (L=0.1472) is 127.61 degs Projected Gradient of iVec State. -0.0126659025 -0.0240141732 0.0006949260 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006461927 -0.0018979049 0.0012359193 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0267480254 -0.0060108472 0.0051667441 -0.0012729102 0.0052902021 -0.0080246748 -0.0233925795 0.0043119914 -0.0076297439 0.0004728526 -0.0531901674 0.0082702587 0.0008770688 0.0005444374 0.0040989933 -0.0092083832 0.0231720206 0.0184992495 0.0026532147 0.0010443845 0.0003383409 0.0176732977 0.0455760188 -0.0153095445 -0.0015236957 0.0007304941 -0.0073808091 0.0002852045 0.0044435439 0.0000403403 Projected Ivec Gradient: RMS= 0.00858 MAX= 0.05319 Leave Link 1003 at Thu Nov 12 13:58:21 2009, MaxMem= 104857600 cpu: 80.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.044088411 RMS 0.011018471 Leave Link 716 at Thu Nov 12 13:58:22 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 Thu Nov 12 13:58:23 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.384546572 ECS= 2.092162801 EG= 0.225964089 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.702673461 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 118.9870952957 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 Thu Nov 12 13:58:32 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 Thu Nov 12 13:58:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:58:33 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. Leave Link 401 at Thu Nov 12 13:58:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.211665869196096 DIIS: error= 4.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211665869196096 IErMin= 1 ErrMin= 4.29D-03 ErrMax= 4.29D-03 EMaxC= 1.00D-01 BMatC= 8.71D-04 BMatP= 8.71D-04 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-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=2.01D-03 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208351899643816 Delta-E= -0.003313969552 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208351899643816 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 8.71D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: -0.514D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.150D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.45D-03 MaxDP=7.81D-03 DE=-3.31D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207483867472021 Delta-E= -0.000868032172 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207483867472021 IErMin= 3 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.224D+00-0.814D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.223D+00-0.811D+00 0.159D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=3.03D-03 DE=-8.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207361117765217 Delta-E= -0.000122749707 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207361117765217 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.436D-01 0.196D+00-0.674D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.435D-01 0.195D+00-0.673D+00 0.152D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=2.03D-03 DE=-1.23D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207324413232385 Delta-E= -0.000036704533 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207324413232385 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 2.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.205D-01 0.408D-01 0.212D+00-0.156D+01 0.233D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.407D-01 0.211D+00-0.156D+01 0.232D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.62D-04 MaxDP=2.86D-03 DE=-3.67D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207297090278246 Delta-E= -0.000027322954 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207297090278246 IErMin= 6 ErrMin= 6.67D-05 ErrMax= 6.67D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-01-0.571D-01-0.576D-01 0.101D+01-0.227D+01 0.235D+01 Coeff: 0.202D-01-0.571D-01-0.576D-01 0.101D+01-0.227D+01 0.235D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.71D-04 MaxDP=2.31D-03 DE=-2.73D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207287022019514 Delta-E= -0.000010068259 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207287022019514 IErMin= 7 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.491D-01-0.432D-01-0.242D+00 0.759D+00-0.120D+01 Coeff-Com: 0.169D+01 Coeff: -0.156D-01 0.491D-01-0.432D-01-0.242D+00 0.759D+00-0.120D+01 Coeff: 0.169D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=6.94D-04 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207285972884591 Delta-E= -0.000001049135 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207285972884591 IErMin= 8 ErrMin= 9.95D-06 ErrMax= 9.95D-06 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-02-0.119D-01 0.895D-03 0.118D+00-0.293D+00 0.395D+00 Coeff-Com: -0.738D+00 0.153D+01 Coeff: 0.408D-02-0.119D-01 0.895D-03 0.118D+00-0.293D+00 0.395D+00 Coeff: -0.738D+00 0.153D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=1.83D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207285882503399 Delta-E= -0.000000090381 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207285882503399 IErMin= 9 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 5.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.643D-02-0.380D-02-0.451D-01 0.125D+00-0.166D+00 Coeff-Com: 0.288D+00-0.775D+00 0.157D+01 Coeff: -0.208D-02 0.643D-02-0.380D-02-0.451D-01 0.125D+00-0.166D+00 Coeff: 0.288D+00-0.775D+00 0.157D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=4.01D-05 DE=-9.04D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207285876283905 Delta-E= -0.000000006219 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207285876283905 IErMin=10 ErrMin= 7.16D-07 ErrMax= 7.16D-07 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-03-0.242D-02 0.155D-02 0.163D-01-0.468D-01 0.625D-01 Coeff-Com: -0.112D+00 0.315D+00-0.838D+00 0.160D+01 Coeff: 0.776D-03-0.242D-02 0.155D-02 0.163D-01-0.468D-01 0.625D-01 Coeff: -0.112D+00 0.315D+00-0.838D+00 0.160D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.26D-05 DE=-6.22D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207285875766516 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207285875766516 IErMin=11 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.882D-03-0.643D-03-0.545D-02 0.163D-01-0.220D-01 Coeff-Com: 0.415D-01-0.120D+00 0.339D+00-0.841D+00 0.159D+01 Coeff: -0.282D-03 0.882D-03-0.643D-03-0.545D-02 0.163D-01-0.220D-01 Coeff: 0.415D-01-0.120D+00 0.339D+00-0.841D+00 0.159D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=2.55D-06 DE=-5.17D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207285875732765 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207285875732765 IErMin=12 ErrMin= 6.39D-08 ErrMax= 6.39D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.550D-03 0.520D-03 0.262D-02-0.852D-02 0.116D-01 Coeff-Com: -0.218D-01 0.625D-01-0.174D+00 0.446D+00-0.103D+01 0.171D+01 Coeff: 0.172D-03-0.550D-03 0.520D-03 0.262D-02-0.852D-02 0.116D-01 Coeff: -0.218D-01 0.625D-01-0.174D+00 0.446D+00-0.103D+01 0.171D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=7.80D-07 DE=-3.38D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207285875729667 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207285875729667 IErMin=13 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.263D-03-0.269D-03-0.114D-02 0.388D-02-0.530D-02 Coeff-Com: 0.101D-01-0.291D-01 0.812D-01-0.213D+00 0.518D+00-0.106D+01 Coeff-Com: 0.170D+01 Coeff: -0.814D-04 0.263D-03-0.269D-03-0.114D-02 0.388D-02-0.530D-02 Coeff: 0.101D-01-0.291D-01 0.812D-01-0.213D+00 0.518D+00-0.106D+01 Coeff: 0.170D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=2.50D-07 DE=-3.10D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207285875729383 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.31D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207285875729383 IErMin=14 ErrMin= 4.31D-09 ErrMax= 4.31D-09 EMaxC= 1.00D-01 BMatC= 1.86D-15 BMatP= 2.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-04-0.791D-04 0.944D-04 0.257D-03-0.978D-03 0.135D-02 Coeff-Com: -0.258D-02 0.738D-02-0.207D-01 0.536D-01-0.131D+00 0.289D+00 Coeff-Com: -0.691D+00 0.149D+01 Coeff: 0.241D-04-0.791D-04 0.944D-04 0.257D-03-0.978D-03 0.135D-02 Coeff: -0.258D-02 0.738D-02-0.207D-01 0.536D-01-0.131D+00 0.289D+00 Coeff: -0.691D+00 0.149D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.44D-08 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.207285875729383 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.207285875729383 IErMin=15 ErrMin= 1.25D-09 ErrMax= 1.25D-09 EMaxC= 1.00D-01 BMatC= 1.24D-16 BMatP= 1.86D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-05 0.997D-05-0.145D-04-0.155D-04 0.816D-04-0.109D-03 Coeff-Com: 0.187D-03-0.490D-03 0.132D-02-0.297D-02 0.675D-02-0.141D-01 Coeff-Com: 0.841D-01-0.456D+00 0.138D+01 Coeff: -0.295D-05 0.997D-05-0.145D-04-0.155D-04 0.816D-04-0.109D-03 Coeff: 0.187D-03-0.490D-03 0.132D-02-0.297D-02 0.675D-02-0.141D-01 Coeff: 0.841D-01-0.456D+00 0.138D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.22D-09 MaxDP=1.23D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.22D-09 MaxDP=1.23D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207285875729 A.U. after 16 cycles Convg = 0.2224D-08 -V/T = 1.0042 KE=-4.932156339903D+01 PE=-1.679701501010D+02 EE= 9.851190408005D+01 Leave Link 502 at Thu Nov 12 13:58:33 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 Thu Nov 12 13:58:34 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: 0.207285875729 ONIOM: gridpoint 2 method: high system: model energy: -230.555844225714 ONIOM: gridpoint 3 method: low system: real energy: 0.160026682668 ONIOM: extrapolated energy = -230.603103418775 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=0.1477) and UGrDif(L=0.1843) is 110.51 degs Angle of Force (L=0.1168) and UGrDif(L=0.1843) is 84.00 degs Angle of Force (L=0.1168) and DerCp (L=0.1477) is 129.96 degs Conical Intersection: SCoef= 0.41342774 EDif= -0.03809378 (' Scaled Projected Gradient of iVec State. ') -0.0088411468 -0.0176677121 -0.0002255666 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003531421 -0.0017018477 0.0010625841 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0286278853 -0.0152349091 -0.0036625575 -0.0030965634 0.0092763998 -0.0048239620 -0.0482312502 0.0046432714 -0.0169122717 0.0113193093 -0.0593237411 -0.0131587355 -0.0005133393 -0.0002595819 0.0055968770 0.0096963156 0.0602622402 0.0297591357 0.0004518427 -0.0016977249 0.0048256819 0.0075091070 0.0119961299 0.0167566963 0.0028709768 -0.0031968609 -0.0141244170 0.0005600052 0.0129043363 -0.0050934647 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 13:58:34 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 0.008841147 0.017667712 0.000225567 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 0.000353142 0.001701848 -0.001062584 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.028627885 0.015234909 0.003662558 32 6 0.003096563 -0.009276400 0.004823962 33 6 0.048231250 -0.004643271 0.016912272 34 6 -0.011319309 0.059323741 0.013158735 35 1 0.000513339 0.000259582 -0.005596877 36 6 -0.009696316 -0.060262240 -0.029759136 37 1 -0.000451843 0.001697725 -0.004825682 38 6 -0.007509107 -0.011996130 -0.016756696 39 1 -0.002870977 0.003196861 0.014124417 40 1 -0.000560005 -0.012904336 0.005093465 ------------------------------------------------------------------- Cartesian Forces: Max 0.060262240 RMS 0.010643439 Leave Link 716 at Thu Nov 12 13:58:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037594752 RMS 0.006773773 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 --- 0.00367 0.00520 0.00526 0.00541 0.00578 Eigenvalues --- 0.00762 0.00900 0.01088 0.01350 0.01786 Eigenvalues --- 0.01800 0.02022 0.02096 0.02128 0.02525 Eigenvalues --- 0.02677 0.03058 0.03492 0.03598 0.03705 Eigenvalues --- 0.03724 0.03860 0.04186 0.04286 0.04555 Eigenvalues --- 0.04814 0.04858 0.04927 0.04964 0.04983 Eigenvalues --- 0.04998 0.05120 0.05313 0.05723 0.06289 Eigenvalues --- 0.06657 0.07023 0.07745 0.08148 0.08148 Eigenvalues --- 0.08197 0.08336 0.08430 0.08436 0.08711 Eigenvalues --- 0.08751 0.08792 0.09379 0.09730 0.10226 Eigenvalues --- 0.11712 0.12065 0.12114 0.12198 0.12252 Eigenvalues --- 0.12349 0.12698 0.13026 0.14188 0.14966 Eigenvalues --- 0.15745 0.15950 0.15989 0.16042 0.17446 Eigenvalues --- 0.18719 0.20719 0.21776 0.21900 0.21928 Eigenvalues --- 0.21942 0.22737 0.23939 0.24478 0.29706 Eigenvalues --- 0.29844 0.29923 0.30334 0.30397 0.30574 Eigenvalues --- 0.30641 0.30662 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.32483 0.35021 Eigenvalues --- 0.36482 0.36488 0.36492 0.36627 0.40358 Eigenvalues --- 0.41721 0.44782 0.56049 3.202781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 68.22 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.03758233 RMS(Int)= 0.00069803 Iteration 2 RMS(Cart)= 0.00142997 RMS(Int)= 0.00019849 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00019848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12389 0.00001 0.00000 -0.00002 -0.00002 2.12387 R2 2.12549 -0.00001 0.00000 0.00001 0.00001 2.12550 R3 2.88167 0.00036 0.00000 0.00096 0.00097 2.88264 R4 2.89431 -0.01362 0.00000 -0.03154 -0.03131 2.86300 R5 2.12069 0.00000 0.00000 0.00002 0.00002 2.12071 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.86901 -0.00027 0.00000 -0.00024 -0.00021 2.86881 R8 2.12107 -0.00001 0.00000 -0.00001 -0.00001 2.12105 R9 2.11957 0.00000 0.00000 0.00001 0.00001 2.11957 R10 2.86113 0.00059 0.00000 -0.00088 -0.00112 2.86002 R11 2.12528 0.00001 0.00000 0.00000 0.00000 2.12527 R12 2.11981 0.00001 0.00000 0.00000 0.00000 2.11981 R13 2.86390 -0.00025 0.00000 -0.00042 -0.00040 2.86349 R14 2.11922 0.00001 0.00000 0.00000 0.00000 2.11922 R15 2.12023 -0.00002 0.00000 0.00001 0.00001 2.12024 R16 2.86560 0.00038 0.00000 -0.00140 -0.00165 2.86395 R17 2.11933 -0.00001 0.00000 0.00001 0.00001 2.11933 R18 2.11986 0.00002 0.00000 -0.00001 -0.00001 2.11984 R19 2.86064 -0.00026 0.00000 -0.00117 -0.00123 2.85941 R20 2.12542 -0.00001 0.00000 0.00001 0.00001 2.12543 R21 2.11997 -0.00001 0.00000 0.00001 0.00001 2.11998 R22 2.86036 0.00048 0.00000 -0.00123 -0.00150 2.85886 R23 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11952 R24 2.12095 0.00000 0.00000 -0.00001 -0.00001 2.12093 R25 2.86445 -0.00023 0.00000 -0.00118 -0.00123 2.86322 R26 2.12063 0.00001 0.00000 0.00001 0.00001 2.12064 R27 2.12121 0.00000 0.00000 -0.00001 -0.00001 2.12120 R28 2.87841 0.00012 0.00000 0.00005 0.00001 2.87842 R29 2.12539 0.00001 0.00000 0.00001 0.00001 2.12540 R30 2.12411 -0.00002 0.00000 0.00000 0.00000 2.12411 R31 2.79838 -0.00010 0.00000 0.00234 0.00255 2.80093 R32 2.62358 -0.00856 0.00000 -0.00003 0.00019 2.62377 R33 2.71513 -0.03759 0.00000 -0.01069 -0.01082 2.70432 R34 2.80322 0.00030 0.00000 0.01267 0.01296 2.81617 R35 2.03357 -0.00014 0.00000 -0.00076 -0.00076 2.03281 R36 2.74282 0.02974 0.00000 0.01566 0.01559 2.75841 R37 2.03428 -0.00118 0.00000 -0.00111 -0.00111 2.03317 R38 2.85693 -0.02595 0.00000 -0.06188 -0.06178 2.79515 R39 2.02912 -0.00174 0.00000 0.00065 0.00065 2.02977 R40 2.83050 -0.03362 0.00000 0.00243 0.00249 2.83299 R41 2.03235 -0.00129 0.00000 -0.00044 -0.00044 2.03191 A1 1.86032 0.00040 0.00000 -0.00210 -0.00207 1.85825 A2 1.89685 -0.00031 0.00000 0.00025 0.00004 1.89689 A3 2.11806 -0.00174 0.00000 -0.00043 -0.00021 2.11785 A4 1.88293 -0.00144 0.00000 -0.00319 -0.00316 1.87978 A5 2.13050 0.00078 0.00000 -0.00382 -0.00418 2.12632 A6 1.51439 0.00242 0.00000 0.01257 0.01280 1.52719 A7 1.91251 0.00016 0.00000 0.00280 0.00270 1.91521 A8 1.86189 -0.00154 0.00000 -0.00540 -0.00520 1.85670 A9 2.00802 0.00225 0.00000 0.00565 0.00545 2.01347 A10 1.86667 0.00033 0.00000 -0.00121 -0.00123 1.86544 A11 1.92150 -0.00174 0.00000 0.00203 0.00231 1.92381 A12 1.88704 0.00044 0.00000 -0.00474 -0.00493 1.88211 A13 1.91699 0.00053 0.00000 0.00155 0.00142 1.91841 A14 1.90164 0.00100 0.00000 -0.00209 -0.00231 1.89933 A15 1.95921 -0.00260 0.00000 0.00120 0.00178 1.96099 A16 1.86994 -0.00039 0.00000 -0.00017 -0.00008 1.86986 A17 1.92225 0.00169 0.00000 0.00313 0.00281 1.92506 A18 1.89135 -0.00016 0.00000 -0.00383 -0.00386 1.88749 A19 1.90043 0.00017 0.00000 0.00134 0.00131 1.90174 A20 1.90737 -0.00132 0.00000 -0.00090 -0.00063 1.90674 A21 1.96781 0.00191 0.00000 -0.00076 -0.00117 1.96665 A22 1.86611 0.00028 0.00000 0.00008 0.00002 1.86613 A23 1.91389 -0.00083 0.00000 0.00079 0.00096 1.91486 A24 1.90545 -0.00029 0.00000 -0.00051 -0.00044 1.90501 A25 1.91327 0.00046 0.00000 0.00175 0.00178 1.91505 A26 1.92360 -0.00015 0.00000 -0.00040 -0.00031 1.92329 A27 1.93825 -0.00054 0.00000 -0.00291 -0.00311 1.93514 A28 1.86789 -0.00008 0.00000 0.00047 0.00044 1.86832 A29 1.90975 -0.00061 0.00000 0.00030 0.00052 1.91027 A30 1.90971 0.00093 0.00000 0.00092 0.00082 1.91053 A31 1.91529 -0.00080 0.00000 0.00251 0.00280 1.91808 A32 1.90475 -0.00065 0.00000 -0.00150 -0.00136 1.90340 A33 1.93828 0.00241 0.00000 -0.00201 -0.00275 1.93552 A34 1.86823 0.00037 0.00000 0.00029 0.00018 1.86841 A35 1.91456 -0.00041 0.00000 0.00254 0.00273 1.91729 A36 1.92140 -0.00101 0.00000 -0.00173 -0.00150 1.91991 A37 1.90943 0.00047 0.00000 -0.00046 -0.00053 1.90890 A38 1.91063 0.00046 0.00000 0.00160 0.00161 1.91224 A39 1.96837 -0.00159 0.00000 -0.00243 -0.00233 1.96604 A40 1.86560 -0.00024 0.00000 0.00035 0.00037 1.86597 A41 1.89290 0.00054 0.00000 -0.00096 -0.00105 1.89185 A42 1.91400 0.00042 0.00000 0.00200 0.00204 1.91604 A43 1.90353 -0.00032 0.00000 0.00013 0.00020 1.90373 A44 1.91679 -0.00015 0.00000 -0.00012 -0.00015 1.91664 A45 1.94443 0.00079 0.00000 0.00007 0.00000 1.94443 A46 1.87255 0.00012 0.00000 0.00007 0.00006 1.87261 A47 1.90936 -0.00024 0.00000 0.00017 0.00023 1.90959 A48 1.91571 -0.00024 0.00000 -0.00031 -0.00033 1.91539 A49 1.91035 -0.00025 0.00000 0.00136 0.00156 1.91191 A50 1.90253 -0.00005 0.00000 -0.00191 -0.00191 1.90061 A51 2.00213 0.00050 0.00000 0.00153 0.00121 2.00334 A52 1.86804 0.00007 0.00000 -0.00037 -0.00042 1.86762 A53 1.89979 -0.00006 0.00000 0.00046 0.00050 1.90029 A54 1.87624 -0.00024 0.00000 -0.00125 -0.00110 1.87514 A55 1.87229 -0.00032 0.00000 -0.00319 -0.00312 1.86917 A56 1.90658 0.00036 0.00000 0.00042 0.00019 1.90677 A57 1.99439 -0.00010 0.00000 0.00625 0.00651 2.00089 A58 1.86286 -0.00001 0.00000 -0.00111 -0.00108 1.86178 A59 1.90094 0.00012 0.00000 -0.00367 -0.00384 1.89709 A60 1.92167 -0.00006 0.00000 0.00070 0.00070 1.92237 A61 2.15094 0.00641 0.00000 0.00151 0.00152 2.15246 A62 2.15630 0.00527 0.00000 0.00098 0.00069 2.15699 A63 1.97294 -0.01198 0.00000 -0.00502 -0.00529 1.96764 A64 2.06531 -0.00518 0.00000 -0.01436 -0.01418 2.05113 A65 2.10654 0.00403 0.00000 0.01261 0.01248 2.11902 A66 2.10789 0.00098 0.00000 0.00130 0.00122 2.10911 A67 2.06599 -0.00274 0.00000 -0.00871 -0.00882 2.05717 A68 2.10679 0.00334 0.00000 0.00831 0.00813 2.11493 A69 2.11012 -0.00067 0.00000 -0.00029 -0.00046 2.10967 A70 2.04226 0.02089 0.00000 0.01823 0.01824 2.06050 A71 2.16150 -0.01465 0.00000 -0.01862 -0.01884 2.14266 A72 2.07393 -0.00680 0.00000 0.00353 0.00328 2.07721 A73 2.07445 0.01473 0.00000 0.00305 0.00341 2.07786 A74 2.09241 -0.00593 0.00000 -0.00178 -0.00199 2.09042 A75 2.11581 -0.00904 0.00000 -0.00166 -0.00188 2.11393 A76 1.82197 0.02442 0.00000 0.07943 0.07940 1.90137 A77 2.03194 0.00156 0.00000 0.01856 0.01787 2.04981 A78 1.54775 -0.03464 0.00000 -0.02445 -0.02510 1.52266 D1 3.01184 -0.00060 0.00000 0.00771 0.00772 3.01956 D2 0.99697 -0.00025 0.00000 0.01063 0.01061 1.00758 D3 -1.09558 -0.00109 0.00000 0.01698 0.01721 -1.07837 D4 1.00122 -0.00016 0.00000 0.01172 0.01178 1.01300 D5 -1.01365 0.00020 0.00000 0.01464 0.01467 -0.99898 D6 -3.10620 -0.00065 0.00000 0.02099 0.02127 -3.08493 D7 -1.14068 -0.00163 0.00000 0.01186 0.01221 -1.12847 D8 3.12764 -0.00127 0.00000 0.01477 0.01510 -3.14045 D9 1.03509 -0.00211 0.00000 0.02113 0.02170 1.05679 D10 -0.67886 -0.01331 0.00000 -0.03532 -0.03474 -0.71360 D11 -2.35076 0.01350 0.00000 -0.05446 -0.05483 -2.40559 D12 1.78071 -0.01415 0.00000 -0.04712 -0.04661 1.73410 D13 0.10881 0.01266 0.00000 -0.06626 -0.06670 0.04211 D14 -2.59793 -0.01418 0.00000 -0.04343 -0.04283 -2.64075 D15 2.01336 0.01263 0.00000 -0.06257 -0.06292 1.95044 D16 0.31763 -0.00084 0.00000 -0.03416 -0.03407 0.28357 D17 2.36097 -0.00043 0.00000 -0.03470 -0.03470 2.32627 D18 -1.82721 -0.00160 0.00000 -0.04013 -0.03996 -1.86717 D19 2.48869 -0.00032 0.00000 -0.02443 -0.02432 2.46437 D20 -1.75116 0.00009 0.00000 -0.02497 -0.02495 -1.77611 D21 0.34384 -0.00108 0.00000 -0.03040 -0.03021 0.31363 D22 -1.76098 -0.00063 0.00000 -0.02748 -0.02735 -1.78834 D23 0.28235 -0.00021 0.00000 -0.02802 -0.02799 0.25437 D24 2.37735 -0.00138 0.00000 -0.03345 -0.03324 2.34411 D25 0.91292 -0.00022 0.00000 0.00296 0.00303 0.91595 D26 -1.11971 0.00009 0.00000 0.00261 0.00262 -1.11709 D27 3.04112 0.00012 0.00000 0.00441 0.00440 3.04552 D28 -1.22896 -0.00031 0.00000 -0.00214 -0.00209 -1.23105 D29 3.02159 -0.00001 0.00000 -0.00249 -0.00250 3.01909 D30 0.89923 0.00003 0.00000 -0.00069 -0.00072 0.89852 D31 3.01389 -0.00070 0.00000 -0.00146 -0.00132 3.01257 D32 0.98126 -0.00039 0.00000 -0.00181 -0.00173 0.97953 D33 -1.14110 -0.00036 0.00000 -0.00001 0.00005 -1.14105 D34 1.52534 -0.00081 0.00000 -0.01055 -0.01036 1.51498 D35 -0.52623 -0.00090 0.00000 -0.01194 -0.01178 -0.53801 D36 -2.64547 -0.00162 0.00000 -0.01089 -0.01055 -2.65602 D37 -2.63727 0.00011 0.00000 -0.00879 -0.00879 -2.64606 D38 1.59435 0.00002 0.00000 -0.01018 -0.01022 1.58414 D39 -0.52489 -0.00070 0.00000 -0.00913 -0.00898 -0.53387 D40 -0.59811 -0.00019 0.00000 -0.00853 -0.00847 -0.60658 D41 -2.64967 -0.00028 0.00000 -0.00992 -0.00990 -2.65957 D42 1.51427 -0.00100 0.00000 -0.00888 -0.00866 1.50561 D43 -2.77072 0.00016 0.00000 -0.01455 -0.01463 -2.78535 D44 -0.72862 -0.00022 0.00000 -0.01364 -0.01360 -0.74222 D45 1.39270 -0.00037 0.00000 -0.01810 -0.01812 1.37458 D46 -0.65627 -0.00001 0.00000 -0.01403 -0.01406 -0.67034 D47 1.38583 -0.00040 0.00000 -0.01312 -0.01304 1.37279 D48 -2.77604 -0.00055 0.00000 -0.01758 -0.01756 -2.79360 D49 1.38510 0.00008 0.00000 -0.01276 -0.01276 1.37234 D50 -2.85598 -0.00031 0.00000 -0.01185 -0.01173 -2.86771 D51 -0.73466 -0.00046 0.00000 -0.01631 -0.01626 -0.75092 D52 -0.47140 -0.00007 0.00000 0.01174 0.01181 -0.45959 D53 1.56756 0.00017 0.00000 0.01282 0.01287 1.58044 D54 -2.57962 -0.00004 0.00000 0.01489 0.01505 -2.56457 D55 -2.59159 -0.00038 0.00000 0.00821 0.00827 -2.58332 D56 -0.55263 -0.00013 0.00000 0.00929 0.00934 -0.54329 D57 1.58337 -0.00035 0.00000 0.01135 0.01151 1.59488 D58 1.64014 0.00001 0.00000 0.00737 0.00731 1.64745 D59 -2.60408 0.00026 0.00000 0.00845 0.00838 -2.59570 D60 -0.46808 0.00004 0.00000 0.01051 0.01055 -0.45753 D61 -1.15356 0.00010 0.00000 -0.00413 -0.00419 -1.15775 D62 0.89391 -0.00003 0.00000 -0.00404 -0.00410 0.88982 D63 3.02023 0.00010 0.00000 -0.00447 -0.00461 3.01562 D64 3.01199 0.00015 0.00000 -0.00131 -0.00130 3.01070 D65 -1.22372 0.00003 0.00000 -0.00122 -0.00120 -1.22491 D66 0.90260 0.00016 0.00000 -0.00165 -0.00172 0.90089 D67 0.98055 -0.00010 0.00000 -0.00229 -0.00226 0.97828 D68 3.02802 -0.00022 0.00000 -0.00221 -0.00217 3.02585 D69 -1.12885 -0.00010 0.00000 -0.00264 -0.00268 -1.13153 D70 0.42283 -0.00009 0.00000 0.00103 0.00112 0.42395 D71 2.46063 -0.00017 0.00000 0.00027 0.00040 2.46103 D72 -1.71814 -0.00018 0.00000 -0.00172 -0.00161 -1.71976 D73 -1.68314 -0.00004 0.00000 0.00071 0.00071 -1.68243 D74 0.35465 -0.00012 0.00000 -0.00005 0.00000 0.35465 D75 2.45907 -0.00013 0.00000 -0.00204 -0.00202 2.45705 D76 2.54978 0.00009 0.00000 0.00071 0.00070 2.55048 D77 -1.69562 0.00001 0.00000 -0.00005 -0.00001 -1.69563 D78 0.40880 0.00000 0.00000 -0.00204 -0.00203 0.40677 D79 3.07144 -0.00015 0.00000 0.01796 0.01811 3.08955 D80 -1.19878 -0.00014 0.00000 0.01517 0.01528 -1.18351 D81 0.96242 -0.00001 0.00000 0.02093 0.02109 0.98352 D82 0.92479 -0.00014 0.00000 0.01475 0.01483 0.93961 D83 2.93774 -0.00013 0.00000 0.01196 0.01200 2.94974 D84 -1.18424 0.00000 0.00000 0.01772 0.01781 -1.16642 D85 -1.09289 -0.00007 0.00000 0.01561 0.01564 -1.07724 D86 0.92007 -0.00006 0.00000 0.01282 0.01282 0.93289 D87 3.08128 0.00007 0.00000 0.01858 0.01863 3.09991 D88 1.10349 0.00191 0.00000 0.00954 0.00988 1.11337 D89 -2.12732 -0.00307 0.00000 -0.02808 -0.02800 -2.15532 D90 -0.98957 0.00229 0.00000 0.01216 0.01238 -0.97719 D91 2.06282 -0.00269 0.00000 -0.02547 -0.02551 2.03731 D92 -3.02661 0.00227 0.00000 0.01524 0.01551 -3.01110 D93 0.02577 -0.00272 0.00000 -0.02239 -0.02238 0.00339 D94 -3.13432 0.00239 0.00000 -0.01299 -0.01307 3.13579 D95 0.09566 0.00450 0.00000 -0.00735 -0.00719 0.08847 D96 0.08804 0.00620 0.00000 0.02083 0.02089 0.10894 D97 -2.96515 0.00831 0.00000 0.02648 0.02678 -2.93838 D98 3.09257 -0.00088 0.00000 0.01841 0.01863 3.11120 D99 -0.07423 -0.00378 0.00000 -0.01299 -0.01299 -0.08723 D100 -0.13008 -0.00465 0.00000 -0.01551 -0.01540 -0.14548 D101 2.98630 -0.00755 0.00000 -0.04691 -0.04702 2.93928 D102 0.70210 0.01573 0.00000 0.01648 0.01709 0.71919 D103 -2.55359 0.00972 0.00000 0.04939 0.04964 -2.50395 D104 -2.52796 0.01378 0.00000 0.01143 0.01184 -2.51612 D105 0.49954 0.00777 0.00000 0.04434 0.04439 0.54392 D106 -0.62752 -0.01645 0.00000 -0.00119 -0.00132 -0.62884 D107 2.54791 -0.00831 0.00000 0.01170 0.01158 2.55949 D108 2.53934 -0.01361 0.00000 0.03014 0.03007 2.56940 D109 -0.56842 -0.00546 0.00000 0.04304 0.04297 -0.52544 D110 3.04860 -0.00747 0.00000 -0.04654 -0.04585 3.00276 D111 -1.19299 -0.01286 0.00000 -0.02571 -0.02586 -1.21885 D112 0.01515 -0.00111 0.00000 -0.07614 -0.07558 -0.06043 D113 2.05674 -0.00650 0.00000 -0.05532 -0.05559 2.00115 D114 3.00432 0.01845 0.00000 0.09409 0.09398 3.09830 D115 1.16412 0.00850 0.00000 0.01529 0.01523 1.17935 D116 -0.17159 0.01026 0.00000 0.08101 0.08089 -0.09069 D117 -2.01178 0.00031 0.00000 0.00221 0.00215 -2.00964 Item Value Threshold Converged? Maximum Force 0.037595 0.000450 NO RMS Force 0.006774 0.000300 NO Maximum Displacement 0.243996 0.001800 NO RMS Displacement 0.037321 0.001200 NO Predicted change in Energy=-9.503761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 13:58:41 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 -0.466730 1.466829 1.623598 2 1 0 -0.565371 0.450861 1.153244 3 1 0 -1.479257 1.725280 2.039644 4 6 0 -0.141112 2.481227 0.531859 5 1 0 -0.164368 3.518586 0.959355 6 1 0 -0.974722 2.418614 -0.217274 7 6 0 1.165102 2.246493 -0.205266 8 1 0 1.526333 1.200173 -0.019416 9 1 0 0.980748 2.341545 -1.307552 10 6 0 2.232550 3.247023 0.182090 11 1 0 2.332241 3.259782 1.302237 12 1 0 1.906513 4.274461 -0.128409 13 6 0 3.576510 2.940633 -0.447211 14 1 0 3.634493 3.410847 -1.463658 15 1 0 3.694307 1.833968 -0.589548 16 6 0 4.708213 3.462174 0.415401 17 1 0 5.638993 3.570714 -0.200745 18 1 0 4.441156 4.484948 0.790884 19 6 0 4.969415 2.534449 1.581879 20 1 0 4.026919 1.973330 1.830598 21 1 0 5.736750 1.770108 1.289443 22 6 0 5.427353 3.271496 2.821134 23 1 0 6.435897 3.722503 2.627698 24 1 0 4.721824 4.115316 3.044445 25 6 0 5.511209 2.344442 4.016633 26 1 0 5.653325 1.288689 3.663771 27 1 0 6.417441 2.613040 4.622098 28 6 0 4.307903 2.394650 4.949186 29 1 0 4.479050 1.625232 5.751484 30 1 0 4.278097 3.394339 5.462193 31 6 0 3.007057 2.117644 4.295010 32 6 0 2.690952 0.897985 3.711679 33 6 0 1.896116 3.019093 4.328760 34 6 0 1.340993 0.758391 3.096063 35 1 0 3.356958 0.055783 3.777275 36 6 0 0.685371 2.637085 3.608441 37 1 0 1.930782 3.924277 4.909287 38 6 0 0.813066 1.895837 2.311636 39 1 0 0.774487 -0.153220 3.137842 40 1 0 -0.277030 2.927030 3.990360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123901 0.000000 3 H 1.124767 1.801398 0.000000 4 C 1.525426 2.165295 2.153022 0.000000 5 H 2.177693 3.099893 2.472226 1.122233 0.000000 6 H 2.133719 2.432682 2.414321 1.122509 1.803072 7 C 2.572061 2.839785 3.507694 1.518106 2.177626 8 H 2.596710 2.512335 3.680901 2.173793 3.031748 9 H 3.384074 3.467087 4.199419 2.159053 2.799211 10 C 3.540219 4.073085 4.420827 2.518541 2.534384 11 H 3.339490 4.038365 4.174443 2.705014 2.533298 12 H 4.072421 4.729986 4.760484 2.800787 2.458277 13 C 4.775787 5.090737 5.763879 3.871736 4.038146 14 H 5.489116 5.766156 6.423760 4.370523 4.507100 15 H 4.727266 4.805743 5.804328 4.048078 4.486247 16 C 5.676371 6.117443 6.628707 4.948916 4.903174 17 H 6.710769 7.075373 7.687291 5.927335 5.918408 18 H 5.821495 6.439757 6.650297 5.007910 4.708831 19 C 5.540147 5.929496 6.515341 5.217553 5.264198 20 H 4.526839 4.885268 5.515722 4.395129 4.551238 21 H 6.219872 6.440162 7.255037 5.968993 6.163548 22 C 6.279422 6.830123 7.120587 6.072323 5.898696 23 H 7.330931 7.867364 8.184398 7.013584 6.810907 24 H 5.996197 6.705169 6.721257 5.712397 5.345891 25 C 6.498660 6.979217 7.290985 6.641618 6.552689 26 H 6.453613 6.758467 7.328173 6.693767 6.792044 27 H 7.595829 8.091207 8.355538 7.730592 7.586561 28 C 5.892157 6.475823 6.511890 6.270088 6.097802 29 H 6.444011 6.925975 7.020626 7.023041 6.936182 30 H 6.400273 7.119711 6.902661 6.683665 6.326648 31 C 4.430260 5.040942 5.036629 4.919803 4.811150 32 C 3.828137 4.165231 4.568453 4.542962 4.753492 33 C 3.912859 4.768504 4.278685 4.342356 3.980952 34 C 2.436782 2.739223 3.163022 3.426360 3.801356 35 H 4.609769 4.735640 5.403291 5.352756 5.686071 36 C 2.576129 3.517374 2.824558 3.189471 2.918348 37 H 4.752143 5.692386 4.969789 5.053416 4.489566 38 C 1.515033 2.308661 2.314695 2.102557 2.327521 39 H 2.541282 2.469567 3.132756 3.817038 4.371431 40 H 2.787425 3.776742 2.587440 3.489763 3.090246 6 7 8 9 10 6 H 0.000000 7 C 2.146768 0.000000 8 H 2.789090 1.122414 0.000000 9 H 2.240202 1.121630 1.805461 0.000000 10 C 3.336516 1.513456 2.174612 2.146143 0.000000 11 H 3.735301 2.159059 2.576478 3.079073 1.124647 12 H 3.428349 2.160614 3.099623 2.446136 1.121757 13 C 4.586838 2.520964 2.723129 2.799477 1.515296 14 H 4.876768 3.006188 3.378943 2.865334 2.168126 15 H 4.720194 2.591279 2.329562 2.852467 2.174599 16 C 5.812491 3.796940 3.928113 4.256569 2.495924 17 H 6.713333 4.665757 4.750402 4.943190 3.443138 18 H 5.883693 4.090908 4.465705 4.579523 2.604041 19 C 6.211532 4.213028 4.024829 4.929045 3.155567 20 H 5.422957 3.522692 3.205191 4.388932 2.749479 21 H 6.909023 4.833328 4.445846 5.448897 3.960672 22 C 7.137639 5.326962 5.251386 6.138661 4.143902 23 H 8.044331 6.163244 6.121534 6.866724 4.886227 24 H 6.779988 5.167533 5.300609 6.006812 3.891465 25 C 7.745887 6.059924 5.786041 6.990854 5.125230 26 H 7.763391 6.002582 5.532247 6.903299 5.259171 27 H 8.837499 7.143170 6.889323 8.049353 6.134242 28 C 7.389114 6.038835 5.818153 7.086575 5.268666 29 H 8.123986 6.844786 6.496344 7.910829 6.220541 30 H 7.797467 6.567221 6.514184 7.603310 5.664403 31 C 6.025433 4.864349 4.652801 5.961942 4.334913 32 C 5.584456 4.414653 3.920297 5.495575 4.264518 33 C 5.410056 4.657112 4.727773 5.750216 4.166535 34 C 4.370021 3.625488 3.152099 4.693397 3.934387 35 H 6.348452 5.046194 4.367571 6.060243 4.936969 36 C 4.176090 3.863556 3.991650 4.933718 3.808630 37 H 6.081990 5.436900 5.645921 6.485113 4.784991 38 C 3.140838 2.565480 2.535054 3.650382 2.894063 39 H 4.575026 4.133711 3.516421 5.101757 4.735405 40 H 4.295282 4.488447 4.723606 5.476556 4.572014 11 12 13 14 15 11 H 0.000000 12 H 1.804873 0.000000 13 C 2.170398 2.160931 0.000000 14 H 3.060859 2.348326 1.121441 0.000000 15 H 2.732585 3.060207 1.121982 1.803938 0.000000 16 C 2.544148 2.967334 1.515539 2.164803 2.165406 17 H 3.645579 3.798935 2.170619 2.374559 2.636144 18 H 2.491994 2.704408 2.159953 2.624377 3.080758 19 C 2.749363 3.915878 2.494469 3.438806 2.613746 20 H 2.192273 3.691753 2.515345 3.615603 2.446868 21 H 3.716178 4.790909 3.008775 3.832894 2.776014 22 C 3.447739 4.701283 3.770566 4.646850 4.086892 23 H 4.337160 5.330677 4.271122 4.968319 4.629639 24 H 3.078528 4.244798 3.857886 4.690582 4.412056 25 C 4.279210 5.822387 4.901470 5.890066 4.977813 26 H 4.526771 6.110162 4.893082 5.905063 4.714425 27 H 5.303642 6.758411 5.820318 6.739267 5.931582 28 C 4.236972 5.923035 5.473037 6.527688 5.600754 29 H 5.203494 6.943307 6.400678 7.480640 6.392815 30 H 4.594529 6.136274 5.968176 6.955711 6.276873 31 C 3.273614 5.042787 4.846674 5.935344 4.940819 32 C 3.392959 5.173221 4.717307 5.829997 4.514792 33 C 3.067243 4.630596 5.063574 6.060325 5.369150 34 C 3.233782 4.804143 4.723823 5.752106 4.503186 35 H 4.176299 5.929199 5.120238 6.229034 4.727038 36 C 2.901466 4.258666 4.989903 5.917957 5.227026 37 H 3.689653 5.049912 5.689292 6.616697 6.141384 38 C 2.277526 3.578729 4.042209 4.950611 4.089284 39 H 4.176676 5.617316 5.502350 6.485061 5.134949 40 H 3.760987 4.852596 5.877243 6.729072 6.159697 16 17 18 19 20 16 C 0.000000 17 H 1.121503 0.000000 18 H 1.121772 1.803876 0.000000 19 C 1.513133 2.167932 2.170064 0.000000 20 H 2.164164 3.045780 2.749696 1.124729 0.000000 21 H 2.164468 2.339315 3.049177 1.121846 1.804902 22 C 2.518149 3.044023 2.562610 1.512845 2.151189 23 H 2.819028 2.942480 2.816772 2.157726 3.081908 24 H 2.708994 3.415999 2.300857 2.167842 2.558207 25 C 3.855256 4.393899 4.016496 2.501534 2.668256 26 H 4.021092 4.488021 4.465301 2.520700 2.544495 27 H 4.619392 4.978246 4.699781 3.368366 3.730455 28 C 4.674940 5.447634 4.656026 3.434516 3.159439 29 H 5.648067 6.368626 5.725991 4.295665 3.962189 30 H 5.065541 5.826835 4.799703 4.034125 3.907792 31 C 4.444441 5.408356 4.465385 3.374263 2.671005 32 C 4.637872 5.580456 4.945762 3.522138 2.545513 33 C 4.839276 5.901681 4.598101 4.150349 3.445976 34 C 5.082771 6.103352 5.367689 4.314230 3.208063 35 H 4.973086 5.778154 5.450827 3.682874 2.813429 36 C 5.201878 6.318222 5.045705 4.740307 3.842816 37 H 5.303082 6.323628 4.855675 4.715565 4.204558 38 C 4.606657 5.692701 4.709481 4.267974 3.250577 39 H 5.996412 6.976909 6.361232 5.219387 4.099928 40 H 6.157870 7.278669 5.909740 5.786197 4.908980 21 22 23 24 25 21 H 0.000000 22 C 2.167019 0.000000 23 H 2.468113 1.121600 0.000000 24 H 3.100017 1.122350 1.807216 0.000000 25 C 2.796122 1.515150 2.164080 2.168934 0.000000 26 H 2.424079 2.166247 2.758500 3.039914 1.122196 27 H 3.504349 2.158080 2.282297 2.760605 1.122492 28 C 3.978112 2.559420 3.417728 2.600011 1.523194 29 H 4.638169 3.492337 4.240972 3.686125 2.142971 30 H 4.709314 2.882892 3.577451 2.561680 2.170827 31 C 4.074977 3.059660 4.136720 2.914623 2.529765 32 C 3.988071 3.730216 4.814305 3.862752 3.184192 33 C 5.054491 3.847893 4.898777 3.291777 3.690728 34 C 4.859025 4.805166 5.912984 4.764622 4.555623 35 H 3.845989 3.942277 4.924046 4.345078 3.152150 36 C 5.625462 4.848579 5.933678 4.335459 4.851904 37 H 5.677069 4.124623 5.053952 3.362149 4.013997 38 C 5.030243 4.841866 5.920543 4.554281 5.018048 39 H 5.633811 5.786030 6.879901 5.814687 5.426520 40 H 6.693203 5.833158 6.895870 5.224492 5.817543 26 27 28 29 30 26 H 0.000000 27 H 1.804486 0.000000 28 C 2.164625 2.145887 0.000000 29 H 2.418828 2.451253 1.124712 0.000000 30 H 3.091817 2.427546 1.124029 1.803833 0.000000 31 C 2.844005 3.461665 1.482187 2.128509 2.146581 32 C 2.988410 4.202022 2.527045 2.808377 3.437311 33 C 4.189645 4.548990 2.567406 3.261678 2.664454 34 C 4.381747 5.615944 3.861860 4.201199 4.601453 35 H 2.608877 4.076744 2.783517 2.760391 3.851415 36 C 5.147990 5.821057 3.870285 4.473084 4.113090 37 H 4.728103 4.683154 2.827022 3.533918 2.469095 38 C 5.062114 6.104231 4.406741 5.034404 4.917109 39 H 5.114564 6.457409 4.717800 4.870092 5.501187 40 H 6.161163 6.731539 4.714274 5.236080 4.809766 31 32 33 34 35 31 C 0.000000 32 C 1.388439 0.000000 33 C 1.431062 2.347690 0.000000 34 C 2.461871 1.490255 2.634099 0.000000 35 H 2.154472 1.075719 3.349537 2.240942 0.000000 36 C 2.476170 2.656592 1.459689 2.054718 3.718736 37 H 2.190805 3.342239 1.075905 3.695736 4.275590 38 C 2.965900 2.546033 2.550194 1.479127 3.464864 39 H 3.388248 2.259903 3.569300 1.074108 2.668654 40 H 3.396048 3.606051 2.201261 2.849695 4.636306 36 37 38 39 40 36 C 0.000000 37 H 2.213619 0.000000 38 C 1.499152 3.480179 0.000000 39 H 2.831114 4.593584 2.209692 0.000000 40 H 1.075242 2.591015 2.251618 3.364582 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): 0.6709538 0.4822457 0.3185529 Leave Link 202 at Thu Nov 12 13:58:42 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 Thu Nov 12 13:58:42 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= 552.108025480 ECS= 6.386507964 EG= 0.739128307 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.233661751 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 646.6735132597 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 Thu Nov 12 13:58:42 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 Thu Nov 12 13:58:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:58:43 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 Thu Nov 12 13:58:43 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= 0.163528957070184 DIIS: error= 4.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.163528957070184 IErMin= 1 ErrMin= 4.93D-03 ErrMax= 4.93D-03 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.96D-04 MaxDP=1.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.157456891136349 Delta-E= -0.006072065934 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.157456891136349 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.521D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=6.03D-04 MaxDP=8.49D-03 DE=-6.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.156087796292582 Delta-E= -0.001369094844 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.156087796292582 IErMin= 3 ErrMin= 4.49D-04 ErrMax= 4.49D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.54D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.167D+00-0.612D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.167D+00-0.609D+00 0.144D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=2.40D-03 DE=-1.37D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.155991495899457 Delta-E= -0.000096300393 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.155991495899457 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.825D-04 0.243D-01-0.298D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.824D-04 0.243D-01-0.298D+00 0.127D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=8.26D-05 MaxDP=1.20D-03 DE=-9.63D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.155972548078353 Delta-E= -0.000018947821 Rises=F Damp=F DIIS: error= 9.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.155972548078353 IErMin= 5 ErrMin= 9.49D-05 ErrMax= 9.49D-05 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.849D-01-0.920D-01-0.728D+00 0.176D+01 Coeff: -0.253D-01 0.849D-01-0.920D-01-0.728D+00 0.176D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=8.78D-05 MaxDP=1.54D-03 DE=-1.89D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.155959606625629 Delta-E= -0.000012941453 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.155959606625629 IErMin= 6 ErrMin= 6.07D-05 ErrMax= 6.07D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-02-0.292D-01 0.663D-01 0.869D-01-0.858D+00 0.173D+01 Coeff: 0.801D-02-0.292D-01 0.663D-01 0.869D-01-0.858D+00 0.173D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=1.27D-03 DE=-1.29D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.155953003132709 Delta-E= -0.000006603493 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.155953003132709 IErMin= 7 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.485D-02 0.284D-02 0.128D+00-0.308D+00-0.468D+00 Coeff-Com: 0.165D+01 Coeff: 0.138D-02-0.485D-02 0.284D-02 0.128D+00-0.308D+00-0.468D+00 Coeff: 0.165D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=6.04D-05 MaxDP=1.10D-03 DE=-6.60D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.155949685419159 Delta-E= -0.000003317714 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.155949685419159 IErMin= 8 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.221D-02-0.666D-02 0.405D-01-0.278D-02-0.249D+00 Coeff-Com: -0.998D-01 0.132D+01 Coeff: -0.508D-03 0.221D-02-0.666D-02 0.405D-01-0.278D-02-0.249D+00 Coeff: -0.998D-01 0.132D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=5.96D-04 DE=-3.32D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.155948766821553 Delta-E= -0.000000918598 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.155948766821553 IErMin= 9 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 5.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-03 0.285D-02-0.525D-02-0.962D-02 0.370D-01 0.208D-01 Coeff-Com: -0.221D+00-0.119D+00 0.130D+01 Coeff: -0.761D-03 0.285D-02-0.525D-02-0.962D-02 0.370D-01 0.208D-01 Coeff: -0.221D+00-0.119D+00 0.130D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.04D-04 DE=-9.19D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.155948578059679 Delta-E= -0.000000188762 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.155948578059679 IErMin=10 ErrMin= 4.31D-06 ErrMax= 4.31D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-03 0.121D-02-0.185D-02-0.613D-02 0.240D-01-0.158D-01 Coeff-Com: 0.310D-01-0.155D+00-0.613D-01 0.118D+01 Coeff: -0.353D-03 0.121D-02-0.185D-02-0.613D-02 0.240D-01-0.158D-01 Coeff: 0.310D-01-0.155D+00-0.613D-01 0.118D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=7.75D-05 DE=-1.89D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.155948557341731 Delta-E= -0.000000020718 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.155948557341731 IErMin=11 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.105D-03 0.309D-03-0.753D-03-0.162D-02 0.941D-02 Coeff-Com: -0.845D-02 0.288D-01-0.520D-01-0.235D+00 0.126D+01 Coeff: 0.259D-04-0.105D-03 0.309D-03-0.753D-03-0.162D-02 0.941D-02 Coeff: -0.845D-02 0.288D-01-0.520D-01-0.235D+00 0.126D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=1.52D-05 DE=-2.07D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.155948555562190 Delta-E= -0.000000001780 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.155948555562190 IErMin=12 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.495D-04-0.834D-04-0.641D-04 0.958D-03-0.225D-02 Coeff-Com: 0.251D-02-0.770D-02 0.106D-01 0.551D-01-0.463D+00 0.140D+01 Coeff: -0.152D-04 0.495D-04-0.834D-04-0.641D-04 0.958D-03-0.225D-02 Coeff: 0.251D-02-0.770D-02 0.106D-01 0.551D-01-0.463D+00 0.140D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=6.26D-06 DE=-1.78D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.155948555338341 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.155948555338341 IErMin=13 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-05-0.279D-04 0.593D-04 0.193D-04-0.213D-03 0.629D-03 Coeff-Com: -0.111D-02 0.235D-02-0.503D-02-0.172D-01 0.163D+00-0.739D+00 Coeff-Com: 0.160D+01 Coeff: 0.760D-05-0.279D-04 0.593D-04 0.193D-04-0.213D-03 0.629D-03 Coeff: -0.111D-02 0.235D-02-0.503D-02-0.172D-01 0.163D+00-0.739D+00 Coeff: 0.160D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.20D-06 DE=-2.24D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.155948555302871 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.155948555302871 IErMin=14 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 3.24D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.454D-05-0.296D-05-0.606D-04 0.166D-03-0.238D-03 Coeff-Com: 0.807D-04-0.258D-03 0.821D-03 0.272D-02-0.263D-01 0.155D+00 Coeff-Com: -0.567D+00 0.143D+01 Coeff: -0.133D-05 0.454D-05-0.296D-05-0.606D-04 0.166D-03-0.238D-03 Coeff: 0.807D-04-0.258D-03 0.821D-03 0.272D-02-0.263D-01 0.155D+00 Coeff: -0.567D+00 0.143D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=9.29D-07 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.155948555298210 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.155948555298210 IErMin=15 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 3.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-05-0.512D-05 0.921D-05 0.458D-05-0.153D-04-0.123D-05 Coeff-Com: 0.194D-04 0.530D-04 0.218D-05-0.447D-04 0.578D-03-0.279D-02 Coeff-Com: 0.475D-01-0.478D+00 0.143D+01 Coeff: 0.140D-05-0.512D-05 0.921D-05 0.458D-05-0.153D-04-0.123D-05 Coeff: 0.194D-04 0.530D-04 0.218D-05-0.447D-04 0.578D-03-0.279D-02 Coeff: 0.475D-01-0.478D+00 0.143D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.92D-07 DE=-4.66D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.155948555298096 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.16D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.155948555298096 IErMin=16 ErrMin= 8.16D-09 ErrMax= 8.16D-09 EMaxC= 1.00D-01 BMatC= 4.72D-15 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.60D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.760D-08 0.205D-05-0.156D-04 0.179D-04-0.207D-05 0.340D-05 Coeff-Com: -0.395D-04 0.350D-04 0.120D-03-0.947D-03 0.319D-02-0.108D-01 Coeff-Com: 0.102D+00-0.552D+00 0.146D+01 Coeff: -0.760D-08 0.205D-05-0.156D-04 0.179D-04-0.207D-05 0.340D-05 Coeff: -0.395D-04 0.350D-04 0.120D-03-0.947D-03 0.319D-02-0.108D-01 Coeff: 0.102D+00-0.552D+00 0.146D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=7.90D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.97D-09 MaxDP=7.90D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.155948555298 A.U. after 17 cycles Convg = 0.4966D-08 -V/T = 1.0011 KE=-1.434133942389D+02 PE=-1.090810735499D+03 EE= 5.877065650334D+02 Leave Link 502 at Thu Nov 12 13:58:44 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 Thu Nov 12 13:58:44 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 Thu Nov 12 13:58:45 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.9095649226 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 Thu Nov 12 13:58:45 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 1.947D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 13:58:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 13:58:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.901011591984 Leave Link 401 at Thu Nov 12 13:58:46 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 Thu Nov 12 13:58:48 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 -0.000470 CU -0.000994 UV -0.000570 TOTAL -230.558724 ITN= 1 MaxIt= 64 E= -230.5566903770 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5590106098 DE=-2.32D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5595415760 DE=-5.31D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5596596560 DE=-1.18D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5597140300 DE=-5.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5597361224 DE=-2.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5597470153 DE=-1.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5597522722 DE=-5.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5597547742 DE=-2.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5597559886 DE=-1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5597565250 DE=-5.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5597567523 DE=-2.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5597568250 DE=-7.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5597568332 DE=-8.25D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5902795418 ( 1) 0.8303157 ( 3)-0.2440655 ( 2)-0.1964886 ( 4) 0.1856262 ( 13)-0.1759855 ( 31)-0.1627543 ( 9) 0.1489595 ( 64)-0.1161448 ( 36)-0.0873035 ( 6) 0.0850517 ( 17) 0.0835504 ( 101)-0.0714367 ( 5)-0.0615249 ( 43)-0.0551025 ( 69)-0.0543507 ( 30) 0.0527671 ( 41)-0.0523397 ( 67) 0.0523001 ( 23)-0.0508397 ( 73)-0.0480152 ( 78) 0.0459448 ( 105) 0.0408359 ( 62)-0.0397368 ( 20)-0.0383742 ( 48) 0.0363485 ( 42) 0.0362149 ( 22)-0.0361290 ( 57) 0.0335589 ( 47)-0.0306404 ( 24)-0.0295257 ( 60)-0.0291227 ( 84) 0.0277066 ( 88) 0.0265178 ( 142) 0.0256362 ( 7) 0.0255048 ( 135) 0.0250854 ( 171) 0.0246806 ( 160) 0.0244942 ( 21)-0.0244483 ( 85) 0.0234150 ( 50) 0.0233118 ( 33) 0.0230407 ( 14)-0.0221230 ( 38)-0.0218582 ( 29)-0.0207009 ( 45) 0.0206299 ( 93) 0.0206269 ( 34) 0.0204914 ( 152)-0.0198939 ( 37) 0.0197922 ( ( 2) EIGENVALUE -230.5597568148 ( 4) 0.8357838 ( 6) 0.2291866 ( 20)-0.2056146 ( 1)-0.1724292 ( 47)-0.1465577 ( 5)-0.1356525 ( 22)-0.1080845 ( 37) 0.1071281 ( 7) 0.1055110 ( 24)-0.1027829 ( 13) 0.0863002 ( 21)-0.0815242 ( 137)-0.0779608 ( 58) 0.0776569 ( 2) 0.0762360 ( 113)-0.0682471 ( 70)-0.0677942 ( 71) 0.0664364 ( 3) 0.0649068 ( 106)-0.0630191 ( 19)-0.0524627 ( 76) 0.0472757 ( 31) 0.0455313 ( 45) 0.0437196 ( 26) 0.0423775 ( 9)-0.0389964 ( 99)-0.0346268 ( 17)-0.0343961 ( 64) 0.0314440 ( 49) 0.0307923 ( 166) 0.0295218 ( 39)-0.0294776 ( 72) 0.0293417 ( 107) 0.0290028 ( 28)-0.0277117 ( 52)-0.0276238 ( 36) 0.0272565 ( 32)-0.0271880 ( 125)-0.0269397 ( 154)-0.0264510 ( 66)-0.0262448 ( 56)-0.0240474 ( 108) 0.0238976 ( 103) 0.0237046 ( 63)-0.0226338 ( 149)-0.0220644 ( 173)-0.0195777 ( 25)-0.0193263 ( 102)-0.0187912 ( 16)-0.0186397 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190990D+01 2 -0.602483D-02 0.102472D+01 3 0.718998D-02 0.119707D+00 0.178928D+01 4 -0.596911D-01 0.421829D+00 0.326007D+00 0.992196D+00 5 0.356401D-01 0.313260D+00 0.236158D+00 -0.638898D-01 0.185316D+00 6 -0.196963D-02 0.481745D-01 -0.614099D-01 -0.247565D-01 -0.507098D-02 6 6 0.985804D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193099D+01 2 0.602413D-02 0.177562D+01 3 -0.718920D-02 -0.119704D+00 0.173934D+01 4 0.596925D-01 -0.421844D+00 -0.325999D+00 0.300019D+00 5 -0.356439D-01 -0.313258D+00 -0.236150D+00 0.638911D-01 0.179398D+00 6 0.196841D-02 -0.481737D-01 0.614116D-01 0.247561D-01 0.506943D-02 6 6 0.746333D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192044D+01 2 -0.347518D-06 0.140017D+01 3 0.392437D-06 0.139583D-05 0.176431D+01 4 0.701582D-06 -0.750715D-05 0.384985D-05 0.646108D+00 5 -0.191804D-05 0.103354D-05 0.400742D-05 0.661282D-06 0.182357D+00 6 -0.608289D-06 0.409680D-06 0.846836D-06 -0.195614D-06 -0.775491D-06 6 6 0.866069D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 14:03:50 2009, MaxMem= 104857600 cpu: 302.3 (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 Thu Nov 12 14:03:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu Nov 12 14:03:51 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= -0.0305227 Derivative Coupling -0.0010584314 0.0032439128 -0.0006911795 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003872165 0.0007401784 0.0006453957 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0156321120 0.0412838931 0.0080005044 -0.0365054925 -0.0325371751 -0.0261690482 0.0397134273 -0.0131198081 0.0102649113 0.0647860158 -0.0323760455 0.0118164312 -0.0031480188 -0.0021335930 0.0083603144 -0.0267898456 -0.0089009077 -0.0404476186 0.0005503003 0.0020478986 -0.0038534159 -0.0228744427 0.0347825662 0.0394634491 0.0018515308 -0.0002245760 -0.0076551645 -0.0005057146 0.0071936563 0.0002654207 Unscaled Gradient Difference 0.0010973089 -0.0032659990 -0.0016175118 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006836076 -0.0012422772 -0.0000183354 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0133981141 -0.0440656482 -0.0265683989 0.0113008771 0.0280124160 0.0213411970 -0.0857976444 0.0058807697 -0.0273316355 0.0017942733 -0.0076563570 -0.0666624245 -0.0023849719 -0.0010087657 -0.0005114781 0.0612750900 0.1095384079 0.0482900087 -0.0057061375 -0.0082574954 0.0131174439 -0.0058824478 -0.0849294467 0.0689296133 0.0098274929 -0.0116410743 -0.0146532539 0.0003944378 0.0186354698 -0.0143152249 Gradient of iOther State -0.0086947157 -0.0158992405 0.0019824245 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006133574 -0.0010711884 0.0012406072 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0233507875 0.0072628279 0.0224247905 0.0194432540 0.0008882945 -0.0053282245 0.0366799401 0.0086288974 0.0149849273 -0.0531405205 -0.0030621845 0.0549090588 0.0054856222 0.0029642798 -0.0018486083 -0.0537389477 -0.0790597814 0.0019514739 0.0073248753 0.0071270277 -0.0091483510 0.0367473929 0.0783741237 -0.1094713900 -0.0133551895 0.0130050363 0.0146730262 0.0005108588 -0.0191580928 0.0136302653 Gradient of iVec State. -0.0075974068 -0.0191652395 0.0003649128 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000702502 -0.0023134656 0.0012222718 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0367489017 -0.0368028203 -0.0041436085 0.0307441311 0.0289007105 0.0160129726 -0.0491177044 0.0145096672 -0.0123467082 -0.0513462472 -0.0107185414 -0.0117533657 0.0031006503 0.0019555141 -0.0023600864 0.0075361424 0.0304786265 0.0502414826 0.0016187378 -0.0011304676 0.0039690929 0.0308649450 -0.0065553230 -0.0405417767 -0.0035276966 0.0013639621 0.0000197723 0.0009052965 -0.0005226230 -0.0006849597 The angle between DerCp and UGrDif has cos=-0.431 and it is: 2.016 rad or :115.53 degrees. The length**2 of DerCp is:0.0183 and GrDif is:0.0482 But the length of DerCp is:0.1352 and GrDif is:0.2196 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1352) and UGrDif(L=0.2196) is 115.53 degs Angle of Force (L=0.1306) and UGrDif(L=0.2196) is 63.07 degs Angle of Force (L=0.1306) and DerCp (L=0.1352) is 149.08 degs Projected Gradient of iVec State. -0.0084962067 -0.0164164709 -0.0000801338 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002757199 -0.0016560500 0.0017307692 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0236451188 -0.0016683973 0.0037611575 0.0013580739 0.0016184718 -0.0058573675 -0.0126810022 0.0038379349 -0.0026153639 -0.0005233038 -0.0357057810 0.0015886598 0.0007707952 0.0003394972 0.0042435313 -0.0172498473 0.0168222056 0.0155077018 0.0023982400 0.0009814814 0.0001422835 0.0132396256 0.0259521671 -0.0137075585 -0.0026695207 0.0018950777 -0.0051076134 0.0004837471 0.0039998633 0.0003939338 Projected Ivec Gradient: RMS= 0.00603 MAX= 0.03571 Leave Link 1003 at Thu Nov 12 14:05:11 2009, MaxMem= 104857600 cpu: 80.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.051346247 RMS 0.011923258 Leave Link 716 at Thu Nov 12 14:05:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 14:05:12 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= 85.582425098 ECS= 2.113419080 EG= 0.227590718 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.923434896 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 119.2078567303 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 Thu Nov 12 14:05:14 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 Thu Nov 12 14:05:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:05:14 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. Leave Link 401 at Thu Nov 12 14:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.212286465854476 DIIS: error= 4.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212286465854476 IErMin= 1 ErrMin= 4.14D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 7.90D-04 BMatP= 7.90D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.89D-03 MaxDP=1.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209269136860286 Delta-E= -0.003017328994 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209269136860286 IErMin= 2 ErrMin= 1.93D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 7.90D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: -0.549D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D+00 0.154D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=8.81D-03 DE=-3.02D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.208478011827026 Delta-E= -0.000791125033 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.208478011827026 IErMin= 3 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.238D+00-0.811D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.236D+00-0.808D+00 0.157D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=2.89D-03 DE=-7.91D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208393751983820 Delta-E= -0.000084259843 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208393751983820 IErMin= 4 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 8.15D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.716D-01 0.269D+00-0.755D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.715D-01 0.269D+00-0.754D+00 0.156D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=1.57D-03 DE=-8.43D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208371643095632 Delta-E= -0.000022108888 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208371643095632 IErMin= 5 ErrMin= 9.86D-05 ErrMax= 9.86D-05 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02-0.313D-02 0.190D+00-0.122D+01 0.204D+01 Coeff: -0.413D-02-0.313D-02 0.190D+00-0.122D+01 0.204D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=1.93D-03 DE=-2.21D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208356740035612 Delta-E= -0.000014903060 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208356740035612 IErMin= 6 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 5.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-01-0.447D-01-0.400D-01 0.987D+00-0.262D+01 0.271D+01 Coeff: 0.148D-01-0.447D-01-0.400D-01 0.987D+00-0.262D+01 0.271D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=2.10D-03 DE=-1.49D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208348602498674 Delta-E= -0.000008137537 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208348602498674 IErMin= 7 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.353D-01-0.497D-01-0.122D+00 0.634D+00-0.115D+01 Coeff-Com: 0.167D+01 Coeff: -0.103D-01 0.353D-01-0.497D-01-0.122D+00 0.634D+00-0.115D+01 Coeff: 0.167D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=7.41D-04 DE=-8.14D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208347598671196 Delta-E= -0.000001003827 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208347598671196 IErMin= 8 ErrMin= 8.59D-06 ErrMax= 8.59D-06 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-03-0.197D-02-0.356D-02 0.557D-01-0.169D+00 0.270D+00 Coeff-Com: -0.623D+00 0.147D+01 Coeff: 0.642D-03-0.197D-02-0.356D-02 0.557D-01-0.169D+00 0.270D+00 Coeff: -0.623D+00 0.147D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=1.90D-04 DE=-1.00D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208347510617173 Delta-E= -0.000000088054 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208347510617173 IErMin= 9 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.419D-02-0.293D-02-0.356D-01 0.118D+00-0.156D+00 Coeff-Com: 0.264D+00-0.864D+00 0.167D+01 Coeff: -0.129D-02 0.419D-02-0.293D-02-0.356D-01 0.118D+00-0.156D+00 Coeff: 0.264D+00-0.864D+00 0.167D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=4.81D-05 DE=-8.81D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208347501021848 Delta-E= -0.000000009595 Rises=F Damp=F DIIS: error= 8.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208347501021848 IErMin=10 ErrMin= 8.13D-07 ErrMax= 8.13D-07 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.184D-02 0.128D-02 0.158D-01-0.513D-01 0.663D-01 Coeff-Com: -0.111D+00 0.359D+00-0.883D+00 0.160D+01 Coeff: 0.566D-03-0.184D-02 0.128D-02 0.158D-01-0.513D-01 0.663D-01 Coeff: -0.111D+00 0.359D+00-0.883D+00 0.160D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.27D-05 DE=-9.60D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208347500352659 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208347500352659 IErMin=11 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.816D-03-0.499D-03-0.770D-02 0.245D-01-0.313D-01 Coeff-Com: 0.537D-01-0.169D+00 0.427D+00-0.936D+00 0.164D+01 Coeff: -0.251D-03 0.816D-03-0.499D-03-0.770D-02 0.245D-01-0.313D-01 Coeff: 0.537D-01-0.169D+00 0.427D+00-0.936D+00 0.164D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=2.38D-06 DE=-6.69D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208347500317444 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208347500317444 IErMin=12 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D-01 BMatC= 2.69D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-03-0.422D-03 0.381D-03 0.294D-02-0.994D-02 0.126D-01 Coeff-Com: -0.216D-01 0.687D-01-0.175D+00 0.399D+00-0.888D+00 0.161D+01 Coeff: 0.129D-03-0.422D-03 0.381D-03 0.294D-02-0.994D-02 0.126D-01 Coeff: -0.216D-01 0.687D-01-0.175D+00 0.399D+00-0.888D+00 0.161D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=5.70D-07 DE=-3.52D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208347500314687 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208347500314687 IErMin=13 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 1.91D-14 BMatP= 2.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-04 0.167D-03-0.167D-03-0.104D-02 0.366D-02-0.466D-02 Coeff-Com: 0.812D-02-0.260D-01 0.668D-01-0.154D+00 0.364D+00-0.856D+00 Coeff-Com: 0.160D+01 Coeff: -0.508D-04 0.167D-03-0.167D-03-0.104D-02 0.366D-02-0.466D-02 Coeff: 0.812D-02-0.260D-01 0.668D-01-0.154D+00 0.364D+00-0.856D+00 Coeff: 0.160D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=1.89D-07 DE=-2.76D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208347500314602 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.46D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208347500314602 IErMin=14 ErrMin= 4.46D-09 ErrMax= 4.46D-09 EMaxC= 1.00D-01 BMatC= 1.67D-15 BMatP= 1.91D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.464D-04 0.631D-04 0.153D-03-0.679D-03 0.865D-03 Coeff-Com: -0.161D-02 0.530D-02-0.140D-01 0.335D-01-0.888D-01 0.267D+00 Coeff-Com: -0.769D+00 0.157D+01 Coeff: 0.140D-04-0.464D-04 0.631D-04 0.153D-03-0.679D-03 0.865D-03 Coeff: -0.161D-02 0.530D-02-0.140D-01 0.335D-01-0.888D-01 0.267D+00 Coeff: -0.769D+00 0.157D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=7.27D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208347500314574 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.61D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208347500314574 IErMin=15 ErrMin= 1.61D-09 ErrMax= 1.61D-09 EMaxC= 1.00D-01 BMatC= 1.32D-16 BMatP= 1.67D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-05 0.151D-04-0.245D-04-0.161D-04 0.138D-03-0.173D-03 Coeff-Com: 0.357D-03-0.123D-02 0.341D-02-0.848D-02 0.249D-01-0.877D-01 Coeff-Com: 0.303D+00-0.848D+00 0.161D+01 Coeff: -0.451D-05 0.151D-04-0.245D-04-0.161D-04 0.138D-03-0.173D-03 Coeff: 0.357D-03-0.123D-02 0.341D-02-0.848D-02 0.249D-01-0.877D-01 Coeff: 0.303D+00-0.848D+00 0.161D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.63D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=2.73D-09 MaxDP=1.63D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208347500315 A.U. after 16 cycles Convg = 0.2726D-08 -V/T = 1.0042 KE=-4.934883894782D+01 PE=-1.683490958557D+02 EE= 9.869842557358D+01 Leave Link 502 at Thu Nov 12 14:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 14:05:15 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: 0.208347500315 ONIOM: gridpoint 2 method: high system: model energy: -230.559756814814 ONIOM: gridpoint 3 method: low system: real energy: 0.155948555298 ONIOM: extrapolated energy = -230.612155759831 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=0.2199) is 115.80 degs Angle of Force (L=0.1299) and UGrDif(L=0.2199) is 61.76 degs Angle of Force (L=0.1299) and DerCp (L=0.1355) is 150.43 degs Conical Intersection: SCoef= 0.27765101 EDif= -0.03052273 (' Scaled Projected Gradient of iVec State. ') -0.0059351946 -0.0125239245 -0.0003728924 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000658551 -0.0014418539 0.0012486798 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0272515685 -0.0141488991 -0.0029332954 0.0044522584 0.0092110638 -0.0000711284 -0.0358560518 0.0054402611 -0.0099948115 -0.0001260783 -0.0377260000 -0.0163923506 0.0001322491 0.0000704817 0.0040945503 -0.0007007513 0.0463542429 0.0285755669 0.0008597248 -0.0012466104 0.0036825184 0.0094209265 -0.0017593793 0.0046738890 -0.0000235165 -0.0012418475 -0.0090464085 0.0005907204 0.0090124652 -0.0034643176 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:05:15 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 0.005935195 0.012523924 0.000372892 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 0.000065855 0.001441854 -0.001248680 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.027251568 0.014148899 0.002933295 32 6 -0.004452258 -0.009211064 0.000071128 33 6 0.035856052 -0.005440261 0.009994811 34 6 0.000126078 0.037726000 0.016392351 35 1 -0.000132249 -0.000070482 -0.004094550 36 6 0.000700751 -0.046354243 -0.028575567 37 1 -0.000859725 0.001246610 -0.003682518 38 6 -0.009420926 0.001759379 -0.004673889 39 1 0.000023517 0.001241848 0.009046409 40 1 -0.000590720 -0.009012465 0.003464318 ------------------------------------------------------------------- Cartesian Forces: Max 0.046354243 RMS 0.007983399 Leave Link 716 at Thu Nov 12 14:05:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034211173 RMS 0.004963541 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 --- 0.00364 0.00521 0.00526 0.00541 0.00574 Eigenvalues --- 0.00765 0.00904 0.01085 0.01337 0.01780 Eigenvalues --- 0.01817 0.02028 0.02086 0.02126 0.02443 Eigenvalues --- 0.02678 0.03074 0.03475 0.03579 0.03703 Eigenvalues --- 0.03722 0.03842 0.04170 0.04259 0.04591 Eigenvalues --- 0.04820 0.04857 0.04930 0.04965 0.04985 Eigenvalues --- 0.05001 0.05115 0.05306 0.05681 0.06283 Eigenvalues --- 0.06667 0.07005 0.07666 0.08119 0.08122 Eigenvalues --- 0.08197 0.08351 0.08415 0.08419 0.08723 Eigenvalues --- 0.08754 0.08829 0.09372 0.09788 0.10222 Eigenvalues --- 0.11753 0.12050 0.12105 0.12192 0.12251 Eigenvalues --- 0.12358 0.12721 0.13022 0.14224 0.14911 Eigenvalues --- 0.15747 0.15935 0.15988 0.16060 0.17935 Eigenvalues --- 0.18704 0.20767 0.21786 0.21898 0.21931 Eigenvalues --- 0.21944 0.22589 0.23844 0.24434 0.29732 Eigenvalues --- 0.29842 0.29918 0.30341 0.30394 0.30574 Eigenvalues --- 0.30642 0.30661 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.33514 0.35021 Eigenvalues --- 0.36482 0.36488 0.36491 0.36703 0.40292 Eigenvalues --- 0.41532 0.44823 0.61776 3.166721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 73.35 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.03665602 RMS(Int)= 0.00066679 Iteration 2 RMS(Cart)= 0.00139223 RMS(Int)= 0.00022163 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00022163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12387 0.00001 0.00000 -0.00002 -0.00002 2.12384 R2 2.12550 -0.00001 0.00000 0.00000 0.00000 2.12550 R3 2.88264 0.00029 0.00000 0.00082 0.00079 2.88343 R4 2.86300 -0.00865 0.00000 -0.02886 -0.02867 2.83432 R5 2.12071 0.00000 0.00000 0.00002 0.00002 2.12074 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.86881 -0.00029 0.00000 -0.00035 -0.00028 2.86853 R8 2.12105 -0.00001 0.00000 -0.00002 -0.00002 2.12104 R9 2.11957 0.00000 0.00000 0.00001 0.00001 2.11958 R10 2.86002 0.00014 0.00000 -0.00114 -0.00136 2.85866 R11 2.12527 0.00001 0.00000 0.00000 0.00000 2.12527 R12 2.11981 0.00001 0.00000 0.00001 0.00001 2.11982 R13 2.86349 -0.00027 0.00000 -0.00050 -0.00044 2.86306 R14 2.11922 0.00001 0.00000 0.00000 0.00000 2.11922 R15 2.12024 -0.00003 0.00000 0.00000 0.00000 2.12023 R16 2.86395 -0.00006 0.00000 -0.00166 -0.00188 2.86207 R17 2.11933 -0.00001 0.00000 0.00000 0.00000 2.11934 R18 2.11984 0.00002 0.00000 0.00000 0.00000 2.11984 R19 2.85941 -0.00026 0.00000 -0.00116 -0.00119 2.85821 R20 2.12543 -0.00001 0.00000 0.00001 0.00001 2.12544 R21 2.11998 -0.00001 0.00000 0.00001 0.00001 2.11999 R22 2.85886 0.00002 0.00000 -0.00147 -0.00173 2.85713 R23 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11951 R24 2.12093 0.00000 0.00000 -0.00001 -0.00001 2.12092 R25 2.86322 -0.00021 0.00000 -0.00114 -0.00117 2.86205 R26 2.12064 0.00001 0.00000 0.00002 0.00002 2.12066 R27 2.12120 0.00000 0.00000 -0.00001 -0.00001 2.12120 R28 2.87842 0.00012 0.00000 0.00014 0.00007 2.87849 R29 2.12540 0.00001 0.00000 0.00002 0.00002 2.12541 R30 2.12411 -0.00002 0.00000 -0.00001 -0.00001 2.12410 R31 2.80093 -0.00009 0.00000 0.00196 0.00213 2.80306 R32 2.62377 -0.00467 0.00000 -0.00049 -0.00039 2.62338 R33 2.70432 -0.03221 0.00000 -0.01381 -0.01404 2.69028 R34 2.81617 -0.00895 0.00000 0.00707 0.00731 2.82348 R35 2.03281 -0.00026 0.00000 -0.00122 -0.00122 2.03159 R36 2.75841 0.01650 0.00000 0.00869 0.00865 2.76707 R37 2.03317 -0.00098 0.00000 -0.00110 -0.00110 2.03207 R38 2.79515 -0.01097 0.00000 -0.03805 -0.03794 2.75721 R39 2.02977 -0.00071 0.00000 0.00151 0.00151 2.03128 R40 2.83299 -0.03421 0.00000 -0.00207 -0.00189 2.83110 R41 2.03191 -0.00068 0.00000 -0.00006 -0.00006 2.03186 A1 1.85825 0.00039 0.00000 -0.00216 -0.00217 1.85607 A2 1.89689 -0.00044 0.00000 0.00040 0.00025 1.89714 A3 2.11785 -0.00124 0.00000 -0.00005 0.00025 2.11810 A4 1.87978 -0.00129 0.00000 -0.00350 -0.00337 1.87641 A5 2.12632 0.00028 0.00000 -0.00449 -0.00485 2.12147 A6 1.52719 0.00240 0.00000 0.01303 0.01305 1.54024 A7 1.91521 0.00004 0.00000 0.00275 0.00261 1.91782 A8 1.85670 -0.00107 0.00000 -0.00524 -0.00499 1.85170 A9 2.01347 0.00168 0.00000 0.00533 0.00510 2.01856 A10 1.86544 0.00024 0.00000 -0.00123 -0.00126 1.86418 A11 1.92381 -0.00114 0.00000 0.00249 0.00281 1.92662 A12 1.88211 0.00018 0.00000 -0.00506 -0.00528 1.87682 A13 1.91841 0.00036 0.00000 0.00132 0.00120 1.91961 A14 1.89933 0.00073 0.00000 -0.00204 -0.00233 1.89700 A15 1.96099 -0.00184 0.00000 0.00151 0.00218 1.96316 A16 1.86986 -0.00027 0.00000 -0.00011 -0.00001 1.86985 A17 1.92506 0.00117 0.00000 0.00272 0.00233 1.92739 A18 1.88749 -0.00009 0.00000 -0.00363 -0.00364 1.88385 A19 1.90174 0.00005 0.00000 0.00107 0.00101 1.90275 A20 1.90674 -0.00085 0.00000 -0.00038 -0.00008 1.90667 A21 1.96665 0.00132 0.00000 -0.00123 -0.00164 1.96501 A22 1.86613 0.00019 0.00000 0.00008 0.00001 1.86615 A23 1.91486 -0.00061 0.00000 0.00069 0.00091 1.91577 A24 1.90501 -0.00016 0.00000 -0.00016 -0.00013 1.90488 A25 1.91505 0.00057 0.00000 0.00212 0.00206 1.91711 A26 1.92329 0.00008 0.00000 -0.00063 -0.00052 1.92277 A27 1.93514 -0.00112 0.00000 -0.00324 -0.00332 1.93182 A28 1.86832 -0.00017 0.00000 0.00055 0.00054 1.86886 A29 1.91027 -0.00014 0.00000 0.00078 0.00099 1.91126 A30 1.91053 0.00081 0.00000 0.00058 0.00041 1.91095 A31 1.91808 -0.00026 0.00000 0.00285 0.00314 1.92122 A32 1.90340 -0.00042 0.00000 -0.00142 -0.00129 1.90211 A33 1.93552 0.00113 0.00000 -0.00287 -0.00359 1.93194 A34 1.86841 0.00017 0.00000 0.00031 0.00020 1.86861 A35 1.91729 -0.00008 0.00000 0.00297 0.00310 1.92039 A36 1.91991 -0.00059 0.00000 -0.00175 -0.00147 1.91844 A37 1.90890 0.00041 0.00000 -0.00048 -0.00055 1.90835 A38 1.91224 0.00047 0.00000 0.00168 0.00162 1.91386 A39 1.96604 -0.00150 0.00000 -0.00265 -0.00244 1.96360 A40 1.86597 -0.00022 0.00000 0.00043 0.00046 1.86643 A41 1.89185 0.00037 0.00000 -0.00093 -0.00107 1.89078 A42 1.91604 0.00054 0.00000 0.00206 0.00207 1.91811 A43 1.90373 -0.00025 0.00000 -0.00023 -0.00012 1.90361 A44 1.91664 -0.00033 0.00000 0.00002 -0.00002 1.91662 A45 1.94443 0.00099 0.00000 0.00064 0.00052 1.94495 A46 1.87261 0.00015 0.00000 -0.00004 -0.00006 1.87255 A47 1.90959 -0.00026 0.00000 -0.00004 0.00000 1.90959 A48 1.91539 -0.00033 0.00000 -0.00037 -0.00034 1.91505 A49 1.91191 0.00015 0.00000 0.00214 0.00233 1.91424 A50 1.90061 -0.00017 0.00000 -0.00275 -0.00276 1.89785 A51 2.00334 0.00001 0.00000 0.00168 0.00137 2.00471 A52 1.86762 0.00000 0.00000 -0.00048 -0.00052 1.86710 A53 1.90029 -0.00003 0.00000 0.00108 0.00109 1.90138 A54 1.87514 0.00004 0.00000 -0.00191 -0.00174 1.87340 A55 1.86917 -0.00013 0.00000 -0.00316 -0.00304 1.86613 A56 1.90677 -0.00009 0.00000 -0.00026 -0.00046 1.90631 A57 2.00089 0.00036 0.00000 0.00771 0.00783 2.00872 A58 1.86178 0.00005 0.00000 -0.00135 -0.00134 1.86045 A59 1.89709 -0.00028 0.00000 -0.00431 -0.00444 1.89265 A60 1.92237 0.00006 0.00000 0.00062 0.00066 1.92304 A61 2.15246 0.00349 0.00000 0.00008 0.00030 2.15276 A62 2.15699 0.00293 0.00000 -0.00112 -0.00119 2.15579 A63 1.96764 -0.00670 0.00000 -0.00028 -0.00052 1.96712 A64 2.05113 -0.00473 0.00000 -0.00892 -0.00884 2.04229 A65 2.11902 0.00389 0.00000 0.01372 0.01364 2.13266 A66 2.10911 0.00069 0.00000 -0.00416 -0.00420 2.10491 A67 2.05717 -0.00275 0.00000 -0.01000 -0.01006 2.04710 A68 2.11493 0.00304 0.00000 0.00878 0.00859 2.12352 A69 2.10967 -0.00037 0.00000 -0.00033 -0.00050 2.10917 A70 2.06050 0.01334 0.00000 0.01000 0.01012 2.07062 A71 2.14266 -0.01121 0.00000 -0.01891 -0.01909 2.12357 A72 2.07721 -0.00243 0.00000 0.01058 0.01038 2.08759 A73 2.07786 0.01205 0.00000 0.01070 0.01119 2.08906 A74 2.09042 -0.00460 0.00000 -0.00231 -0.00262 2.08781 A75 2.11393 -0.00769 0.00000 -0.00772 -0.00803 2.10590 A76 1.90137 0.01740 0.00000 0.07425 0.07401 1.97538 A77 2.04981 0.00217 0.00000 0.02361 0.02237 2.07218 A78 1.52266 -0.02349 0.00000 -0.01813 -0.01886 1.50380 D1 3.01956 -0.00050 0.00000 0.01099 0.01103 3.03059 D2 1.00758 -0.00023 0.00000 0.01388 0.01389 1.02147 D3 -1.07837 -0.00071 0.00000 0.02076 0.02103 -1.05734 D4 1.01300 -0.00006 0.00000 0.01514 0.01520 1.02820 D5 -0.99898 0.00021 0.00000 0.01803 0.01805 -0.98092 D6 -3.08493 -0.00027 0.00000 0.02491 0.02519 -3.05973 D7 -1.12847 -0.00100 0.00000 0.01586 0.01627 -1.11220 D8 -3.14045 -0.00073 0.00000 0.01875 0.01913 -3.12132 D9 1.05679 -0.00121 0.00000 0.02563 0.02627 1.08305 D10 -0.71360 -0.00855 0.00000 -0.03842 -0.03776 -0.75135 D11 -2.40559 0.00890 0.00000 -0.06830 -0.06880 -2.47439 D12 1.73410 -0.00938 0.00000 -0.05059 -0.04992 1.68418 D13 0.04211 0.00806 0.00000 -0.08046 -0.08097 -0.03886 D14 -2.64075 -0.00932 0.00000 -0.04714 -0.04642 -2.68717 D15 1.95044 0.00812 0.00000 -0.07702 -0.07746 1.87298 D16 0.28357 -0.00062 0.00000 -0.03281 -0.03266 0.25090 D17 2.32627 -0.00032 0.00000 -0.03338 -0.03334 2.29293 D18 -1.86717 -0.00110 0.00000 -0.03834 -0.03809 -1.90526 D19 2.46437 -0.00021 0.00000 -0.02284 -0.02271 2.44166 D20 -1.77611 0.00009 0.00000 -0.02342 -0.02339 -1.79950 D21 0.31363 -0.00069 0.00000 -0.02837 -0.02813 0.28550 D22 -1.78834 -0.00043 0.00000 -0.02586 -0.02571 -1.81405 D23 0.25437 -0.00013 0.00000 -0.02643 -0.02639 0.22798 D24 2.34411 -0.00091 0.00000 -0.03139 -0.03113 2.31298 D25 0.91595 -0.00018 0.00000 0.00192 0.00203 0.91798 D26 -1.11709 0.00003 0.00000 0.00144 0.00149 -1.11560 D27 3.04552 -0.00004 0.00000 0.00273 0.00280 3.04832 D28 -1.23105 -0.00019 0.00000 -0.00285 -0.00279 -1.23385 D29 3.01909 0.00002 0.00000 -0.00332 -0.00333 3.01576 D30 0.89852 -0.00005 0.00000 -0.00204 -0.00202 0.89650 D31 3.01257 -0.00047 0.00000 -0.00211 -0.00195 3.01062 D32 0.97953 -0.00025 0.00000 -0.00258 -0.00249 0.97704 D33 -1.14105 -0.00032 0.00000 -0.00130 -0.00118 -1.14222 D34 1.51498 -0.00040 0.00000 -0.00819 -0.00798 1.50699 D35 -0.53801 -0.00059 0.00000 -0.00976 -0.00957 -0.54758 D36 -2.65602 -0.00092 0.00000 -0.00791 -0.00754 -2.66356 D37 -2.64606 0.00012 0.00000 -0.00717 -0.00716 -2.65322 D38 1.58414 -0.00006 0.00000 -0.00874 -0.00875 1.57539 D39 -0.53387 -0.00040 0.00000 -0.00689 -0.00672 -0.54059 D40 -0.60658 -0.00009 0.00000 -0.00677 -0.00670 -0.61329 D41 -2.65957 -0.00027 0.00000 -0.00834 -0.00829 -2.66786 D42 1.50561 -0.00061 0.00000 -0.00650 -0.00626 1.49935 D43 -2.78535 0.00003 0.00000 -0.01728 -0.01731 -2.80265 D44 -0.74222 -0.00016 0.00000 -0.01610 -0.01601 -0.75823 D45 1.37458 -0.00044 0.00000 -0.02104 -0.02095 1.35363 D46 -0.67034 -0.00007 0.00000 -0.01621 -0.01623 -0.68656 D47 1.37279 -0.00026 0.00000 -0.01503 -0.01493 1.35786 D48 -2.79360 -0.00054 0.00000 -0.01997 -0.01987 -2.81347 D49 1.37234 0.00012 0.00000 -0.01476 -0.01476 1.35758 D50 -2.86771 -0.00007 0.00000 -0.01358 -0.01347 -2.88118 D51 -0.75092 -0.00035 0.00000 -0.01852 -0.01840 -0.76933 D52 -0.45959 0.00009 0.00000 0.01138 0.01145 -0.44814 D53 1.58044 0.00032 0.00000 0.01259 0.01263 1.59306 D54 -2.56457 0.00032 0.00000 0.01462 0.01477 -2.54981 D55 -2.58332 -0.00028 0.00000 0.00770 0.00779 -2.57553 D56 -0.54329 -0.00004 0.00000 0.00891 0.00896 -0.53433 D57 1.59488 -0.00004 0.00000 0.01094 0.01111 1.60599 D58 1.64745 -0.00009 0.00000 0.00658 0.00655 1.65401 D59 -2.59570 0.00015 0.00000 0.00779 0.00773 -2.58797 D60 -0.45753 0.00015 0.00000 0.00982 0.00987 -0.44765 D61 -1.15775 0.00003 0.00000 -0.00473 -0.00477 -1.16252 D62 0.88982 -0.00013 0.00000 -0.00491 -0.00492 0.88489 D63 3.01562 -0.00011 0.00000 -0.00494 -0.00502 3.01060 D64 3.01070 0.00022 0.00000 -0.00180 -0.00179 3.00891 D65 -1.22491 0.00007 0.00000 -0.00197 -0.00195 -1.22686 D66 0.90089 0.00008 0.00000 -0.00200 -0.00204 0.89884 D67 0.97828 -0.00002 0.00000 -0.00292 -0.00288 0.97540 D68 3.02585 -0.00017 0.00000 -0.00309 -0.00303 3.02282 D69 -1.13153 -0.00016 0.00000 -0.00312 -0.00313 -1.13466 D70 0.42395 0.00010 0.00000 -0.00161 -0.00151 0.42244 D71 2.46103 0.00009 0.00000 -0.00254 -0.00240 2.45863 D72 -1.71976 0.00002 0.00000 -0.00590 -0.00576 -1.72551 D73 -1.68243 -0.00004 0.00000 -0.00170 -0.00169 -1.68412 D74 0.35465 -0.00006 0.00000 -0.00264 -0.00258 0.35207 D75 2.45705 -0.00013 0.00000 -0.00600 -0.00594 2.45111 D76 2.55048 0.00012 0.00000 -0.00141 -0.00142 2.54905 D77 -1.69563 0.00011 0.00000 -0.00235 -0.00232 -1.69795 D78 0.40677 0.00004 0.00000 -0.00571 -0.00567 0.40110 D79 3.08955 0.00021 0.00000 0.02514 0.02526 3.11481 D80 -1.18351 0.00015 0.00000 0.02175 0.02186 -1.16164 D81 0.98352 0.00042 0.00000 0.02801 0.02816 1.01168 D82 0.93961 0.00002 0.00000 0.02030 0.02038 0.95999 D83 2.94974 -0.00003 0.00000 0.01691 0.01697 2.96672 D84 -1.16642 0.00024 0.00000 0.02317 0.02328 -1.14315 D85 -1.07724 0.00002 0.00000 0.02132 0.02135 -1.05589 D86 0.93289 -0.00003 0.00000 0.01793 0.01795 0.95084 D87 3.09991 0.00024 0.00000 0.02420 0.02425 3.12416 D88 1.11337 0.00155 0.00000 0.00186 0.00217 1.11554 D89 -2.15532 -0.00176 0.00000 -0.01188 -0.01177 -2.16709 D90 -0.97719 0.00168 0.00000 0.00399 0.00419 -0.97299 D91 2.03731 -0.00163 0.00000 -0.00975 -0.00975 2.02756 D92 -3.01110 0.00175 0.00000 0.00776 0.00799 -3.00311 D93 0.00339 -0.00156 0.00000 -0.00598 -0.00595 -0.00256 D94 3.13579 0.00054 0.00000 -0.00724 -0.00737 3.12842 D95 0.08847 0.00232 0.00000 -0.01455 -0.01447 0.07400 D96 0.10894 0.00298 0.00000 0.00522 0.00528 0.11422 D97 -2.93838 0.00477 0.00000 -0.00209 -0.00182 -2.94020 D98 3.11120 -0.00161 0.00000 0.00441 0.00454 3.11574 D99 -0.08723 -0.00335 0.00000 -0.02641 -0.02645 -0.11368 D100 -0.14548 -0.00402 0.00000 -0.00800 -0.00802 -0.15350 D101 2.93928 -0.00576 0.00000 -0.03882 -0.03901 2.90027 D102 0.71919 0.01033 0.00000 0.01940 0.02003 0.73922 D103 -2.50395 0.00593 0.00000 0.04400 0.04428 -2.45967 D104 -2.51612 0.00874 0.00000 0.02768 0.02804 -2.48808 D105 0.54392 0.00434 0.00000 0.05229 0.05229 0.59621 D106 -0.62884 -0.01195 0.00000 0.00147 0.00131 -0.62753 D107 2.55949 -0.00601 0.00000 -0.01441 -0.01449 2.54500 D108 2.56940 -0.01032 0.00000 0.03188 0.03171 2.60112 D109 -0.52544 -0.00439 0.00000 0.01600 0.01591 -0.50953 D110 3.00276 -0.00462 0.00000 -0.04254 -0.04195 2.96081 D111 -1.21885 -0.00860 0.00000 -0.01442 -0.01456 -1.23341 D112 -0.06043 0.00007 0.00000 -0.06477 -0.06427 -0.12469 D113 2.00115 -0.00391 0.00000 -0.03665 -0.03688 1.96428 D114 3.09830 0.01298 0.00000 0.08516 0.08517 -3.09972 D115 1.17935 0.00550 0.00000 0.00733 0.00744 1.18679 D116 -0.09069 0.00706 0.00000 0.10143 0.10130 0.01061 D117 -2.00964 -0.00042 0.00000 0.02360 0.02357 -1.98607 Item Value Threshold Converged? Maximum Force 0.034211 0.000450 NO RMS Force 0.004964 0.000300 NO Maximum Displacement 0.248456 0.001800 NO RMS Displacement 0.036470 0.001200 NO Predicted change in Energy=-5.146261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:05:17 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 -0.473249 1.444324 1.601248 2 1 0 -0.577846 0.449585 1.088720 3 1 0 -1.490238 1.698976 2.008667 4 6 0 -0.120292 2.498427 0.556022 5 1 0 -0.124778 3.517806 1.025365 6 1 0 -0.954246 2.483247 -0.195185 7 6 0 1.177618 2.268621 -0.196850 8 1 0 1.533367 1.216335 -0.035827 9 1 0 0.981970 2.386916 -1.294936 10 6 0 2.255281 3.255917 0.193361 11 1 0 2.369337 3.250792 1.312197 12 1 0 1.932035 4.290063 -0.097161 13 6 0 3.588180 2.950415 -0.458922 14 1 0 3.634712 3.428918 -1.472085 15 1 0 3.699734 1.844459 -0.611419 16 6 0 4.730771 3.460629 0.394315 17 1 0 5.660685 3.556984 -0.225159 18 1 0 4.476658 4.487184 0.768453 19 6 0 4.980529 2.533462 1.562921 20 1 0 4.032679 1.980029 1.808515 21 1 0 5.744121 1.762985 1.276848 22 6 0 5.434216 3.272554 2.801403 23 1 0 6.447848 3.714473 2.613693 24 1 0 4.733805 4.123169 3.014793 25 6 0 5.500994 2.351889 4.002120 26 1 0 5.635775 1.292077 3.658646 27 1 0 6.406621 2.617108 4.609968 28 6 0 4.295129 2.421305 4.930182 29 1 0 4.469907 1.672074 5.750611 30 1 0 4.262993 3.432365 5.420237 31 6 0 2.990966 2.120977 4.290503 32 6 0 2.675148 0.883720 3.745848 33 6 0 1.879089 3.009653 4.317238 34 6 0 1.312760 0.731622 3.151567 35 1 0 3.339397 0.041216 3.814680 36 6 0 0.666515 2.589240 3.612255 37 1 0 1.893680 3.914841 4.897531 38 6 0 0.781458 1.816833 2.333725 39 1 0 0.743380 -0.172459 3.269319 40 1 0 -0.297177 2.862925 4.002741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123890 0.000000 3 H 1.124769 1.799927 0.000000 4 C 1.525847 2.165842 2.150825 0.000000 5 H 2.180001 3.102138 2.477803 1.122246 0.000000 6 H 2.130233 2.434311 2.399861 1.122507 1.802241 7 C 2.576429 2.836060 3.508028 1.517959 2.179566 8 H 2.599712 2.511918 3.681723 2.174542 3.028587 9 H 3.375504 3.445010 4.183165 2.157189 2.808487 10 C 3.564954 4.087025 4.443908 2.519655 2.534857 11 H 3.380410 4.072172 4.217763 2.708524 2.524713 12 H 4.094901 4.738680 4.781234 2.801545 2.467169 13 C 4.796647 5.099522 5.783202 3.871327 4.038700 14 H 5.500849 5.760190 6.432220 4.367962 4.514302 15 H 4.740232 4.809765 5.815654 4.047616 4.483976 16 C 5.709992 6.142475 6.664121 4.948212 4.896718 17 H 6.739751 7.092353 7.718671 5.928784 5.919200 18 H 5.869764 6.477097 6.701946 5.013206 4.709449 19 C 5.561599 5.955077 6.539563 5.199370 5.227050 20 H 4.542393 4.910937 5.533685 4.368597 4.501392 21 H 6.233977 6.459696 7.271561 5.954141 6.130792 22 C 6.299281 6.859105 7.145113 6.040990 5.840965 23 H 7.353924 7.895911 8.212277 6.989509 6.764678 24 H 6.023930 6.739333 6.754829 5.678697 5.284895 25 C 6.502265 7.004210 7.299142 6.595144 6.470684 26 H 6.447964 6.776680 7.325848 6.649350 6.713569 27 H 7.600029 8.116657 8.364814 7.684345 7.504653 28 C 5.896926 6.510791 6.521310 6.215719 5.998791 29 H 6.457854 6.979077 7.037485 6.981155 6.844399 30 H 6.400701 7.147918 6.909639 6.614076 6.210856 31 C 4.437425 5.077537 5.046390 4.875320 4.724418 32 C 3.850454 4.222650 4.586162 4.538364 4.709461 33 C 3.919229 4.797271 4.289492 4.290177 3.887176 34 C 2.470073 2.812343 3.177860 3.451389 3.788149 35 H 4.626474 4.789824 5.416200 5.350343 5.645127 36 C 2.579544 3.534797 2.831192 3.157194 2.860137 37 H 4.750926 5.711697 4.970563 4.991094 4.384688 38 C 1.499859 2.295019 2.297859 2.106644 2.329459 39 H 2.622334 2.624422 3.174990 3.904041 4.405347 40 H 2.794745 3.794008 2.598943 3.470449 3.053418 6 7 8 9 10 6 H 0.000000 7 C 2.142641 0.000000 8 H 2.796189 1.122404 0.000000 9 H 2.228825 1.121635 1.805451 0.000000 10 C 3.324011 1.512738 2.175680 2.142782 0.000000 11 H 3.729280 2.159184 2.579735 3.077046 1.124646 12 H 3.406583 2.159933 3.100081 2.441159 1.121762 13 C 4.573996 2.518796 2.721820 2.794420 1.515066 14 H 4.856264 3.001637 3.372538 2.855554 2.169440 15 H 4.716018 2.590917 2.327874 2.854417 2.174012 16 C 5.798466 3.794108 3.930047 4.249699 2.492055 17 H 6.701576 4.664608 4.748604 4.940026 3.444209 18 H 5.868482 4.091148 4.473062 4.569633 2.604086 19 C 6.189912 4.198698 4.021660 4.917041 3.134423 20 H 5.397913 3.500878 3.198655 4.370789 2.719514 21 H 6.895924 4.824977 4.444367 5.448068 3.946491 22 C 7.100351 5.302455 5.243523 6.114478 4.111907 23 H 8.012284 6.145320 6.116598 6.849497 4.862704 24 H 6.734035 5.138138 5.291387 5.971985 3.854307 25 C 7.700958 6.027426 5.773783 6.962874 5.085132 26 H 7.726530 5.974416 5.521288 6.884370 5.224232 27 H 8.791461 7.111218 6.877077 8.021703 6.094925 28 C 7.336836 6.002387 5.808660 7.051972 5.224465 29 H 8.089000 6.824026 6.504908 7.894076 6.188388 30 H 7.723559 6.513486 6.490784 7.546630 5.601988 31 C 5.984759 4.842145 4.654042 5.941710 4.314614 32 C 5.591309 4.439079 3.964261 5.525935 4.292292 33 C 5.354144 4.627979 4.720667 5.717441 4.148317 34 C 4.405480 3.686805 3.231578 4.756134 4.001424 35 H 6.362224 5.072178 4.412375 6.096551 4.962213 36 C 4.139409 3.856593 3.993095 4.921481 3.828508 37 H 6.007987 5.401436 5.634695 6.443014 4.763838 38 C 3.138816 2.600936 2.557488 3.678639 2.970569 39 H 4.683748 4.261662 3.671079 5.238296 4.847796 40 H 4.265968 4.490521 4.729924 5.470666 4.602267 11 12 13 14 15 11 H 0.000000 12 H 1.804884 0.000000 13 C 2.170869 2.160635 0.000000 14 H 3.063516 2.351828 1.121441 0.000000 15 H 2.729108 3.061078 1.121980 1.804296 0.000000 16 C 2.542226 2.960141 1.514545 2.164671 2.164842 17 H 3.645572 3.802186 2.172061 2.382393 2.631970 18 H 2.503023 2.695042 2.158124 2.617023 3.080852 19 C 2.719513 3.890351 2.490047 3.438652 2.615897 20 H 2.151251 3.657945 2.506093 3.608323 2.446490 21 H 3.688358 4.775565 3.011805 3.844681 2.784189 22 C 3.407593 4.658569 3.760497 4.639544 4.085980 23 H 4.306175 5.298358 4.266432 4.968788 4.631460 24 H 3.041477 4.190708 3.841160 4.671410 4.405818 25 C 4.225043 5.770450 4.890602 5.883020 4.978631 26 H 4.473478 6.067264 4.888466 5.907177 4.720893 27 H 5.251335 6.706547 5.809333 6.733045 5.931872 28 C 4.181691 5.860943 5.460969 6.514635 5.603266 29 H 5.157932 6.891378 6.400773 7.480066 6.410796 30 H 4.527129 6.050677 5.937353 6.920900 6.262554 31 C 3.245491 5.007781 4.858155 5.944118 4.960611 32 C 3.408696 5.188845 4.773359 5.884354 4.578054 33 C 3.054303 4.596649 5.073087 6.064179 5.381830 34 C 3.293305 4.858008 4.810012 5.834812 4.593051 35 H 4.183875 5.944398 5.175810 6.285986 4.792899 36 C 2.937264 4.272483 5.024048 5.946913 5.253051 37 H 3.677204 5.008914 5.700267 6.621128 6.156042 38 C 2.370890 3.653752 4.118444 5.022357 4.146201 39 H 4.265291 5.714910 5.634271 6.618960 5.279026 40 H 3.807855 4.880093 5.916933 6.764157 6.188945 16 17 18 19 20 16 C 0.000000 17 H 1.121504 0.000000 18 H 1.121770 1.804011 0.000000 19 C 1.512500 2.169664 2.168431 0.000000 20 H 2.163208 3.045163 2.750395 1.124732 0.000000 21 H 2.165118 2.341243 3.047324 1.121849 1.805217 22 C 2.514812 3.048321 2.554433 1.511928 2.149593 23 H 2.817522 2.950171 2.808484 2.156834 3.080527 24 H 2.702939 3.417157 2.290126 2.167019 2.557290 25 C 3.852117 4.398595 4.008161 2.500709 2.665733 26 H 4.022127 4.496038 4.461555 2.522389 2.542868 27 H 4.614297 4.981791 4.688196 3.365298 3.726877 28 C 4.673764 5.452710 4.649817 3.438139 3.163607 29 H 5.653042 6.378139 5.722481 4.305748 3.978206 30 H 5.047723 5.817179 4.774661 4.025142 3.899597 31 C 4.472345 5.438816 4.495670 3.401206 2.695422 32 C 4.700938 5.641690 5.009518 3.577932 2.607306 33 C 4.870811 5.935774 4.639434 4.175158 3.462913 34 C 5.170369 6.187843 5.458363 4.384398 3.280285 35 H 5.032614 5.836891 5.508129 3.738318 2.874775 36 C 5.256676 6.372128 5.119238 4.776358 3.867257 37 H 5.341756 6.368701 4.903942 4.749365 4.226208 38 C 4.696856 5.777792 4.820307 4.328960 3.297411 39 H 6.112631 7.092250 6.473327 5.309165 4.193643 40 H 6.217576 7.338458 5.990687 5.823696 4.933739 21 22 23 24 25 21 H 0.000000 22 C 2.167742 0.000000 23 H 2.467932 1.121596 0.000000 24 H 3.100267 1.122344 1.807168 0.000000 25 C 2.798755 1.514532 2.163538 2.168138 0.000000 26 H 2.430320 2.167437 2.760325 3.040259 1.122205 27 H 3.504015 2.155480 2.278382 2.758825 1.122488 28 C 3.984948 2.560048 3.416519 2.599517 1.523229 29 H 4.652573 3.491312 4.233662 3.682690 2.140679 30 H 4.706192 2.873255 3.567894 2.546573 2.170514 31 C 4.097577 3.084318 4.159441 2.945113 2.537070 32 C 4.035798 3.769743 4.850588 3.907242 3.194777 33 C 5.073128 3.873732 4.926702 3.329517 3.694611 34 C 4.920898 4.854415 5.962871 4.819216 4.570559 35 H 3.897150 3.982027 4.959602 4.387087 3.169676 36 C 5.649682 4.884196 5.973867 4.387795 4.855978 37 H 5.706639 4.164334 5.098677 3.413856 4.032033 38 C 5.074240 4.897551 5.982257 4.626455 5.034268 39 H 5.720427 5.838750 6.933905 5.868619 5.435460 40 H 6.718455 5.870253 6.939016 5.279681 5.820648 26 27 28 29 30 26 H 0.000000 27 H 1.804141 0.000000 28 C 2.165477 2.144591 0.000000 29 H 2.424863 2.438240 1.124721 0.000000 30 H 3.093310 2.432349 1.124023 1.802937 0.000000 31 C 2.842768 3.466251 1.483316 2.126192 2.148042 32 C 2.989928 4.204191 2.528073 2.803878 3.438083 33 C 4.182881 4.553935 2.561075 3.249001 2.660505 34 C 4.388587 5.624003 3.861739 4.196076 4.598342 35 H 2.619609 4.083572 2.796890 2.772288 3.864031 36 C 5.135984 5.826236 3.864192 4.458649 4.112701 37 H 4.734660 4.704619 2.828193 3.520610 2.473792 38 C 5.059168 6.120799 4.410540 5.029982 4.925199 39 H 5.121715 6.453783 4.701170 4.842118 5.478036 40 H 6.147022 6.735729 4.705789 5.215195 4.809231 31 32 33 34 35 31 C 0.000000 32 C 1.388235 0.000000 33 C 1.423633 2.340894 0.000000 34 C 2.458426 1.494123 2.620867 0.000000 35 H 2.161763 1.075071 3.346144 2.241346 0.000000 36 C 2.466245 2.638419 1.464269 2.020053 3.698338 37 H 2.188714 3.335380 1.075323 3.676785 4.274065 38 C 2.967054 2.539853 2.561628 1.459051 3.448056 39 H 3.369616 2.252625 3.537485 1.074905 2.661274 40 H 3.383072 3.580218 2.203763 2.803364 4.606742 36 37 38 39 40 36 C 0.000000 37 H 2.216999 0.000000 38 C 1.498153 3.494535 0.000000 39 H 2.783972 4.547558 2.198651 0.000000 40 H 1.075213 2.589794 2.245745 3.291538 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): 0.6609194 0.4848888 0.3171971 Leave Link 202 at Thu Nov 12 14:05:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 14:05:18 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= 551.465886717 ECS= 6.408699091 EG= 0.739971729 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.614557537 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 646.0544090452 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 Thu Nov 12 14:05:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 14:05:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:05:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 14:05:18 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= 0.160682980597017 DIIS: error= 4.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.160682980597017 IErMin= 1 ErrMin= 4.92D-03 ErrMax= 4.92D-03 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.72D-04 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.154906972710023 Delta-E= -0.005776007887 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.154906972710023 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.531D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.521D+00 0.152D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=5.93D-04 MaxDP=8.24D-03 DE=-5.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.153593431239528 Delta-E= -0.001313541470 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.153593431239528 IErMin= 3 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: 0.173D+00-0.619D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.172D+00-0.616D+00 0.144D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=2.46D-03 DE=-1.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.153509708685988 Delta-E= -0.000083722554 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.153509708685988 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.132D-01 0.662D-01-0.357D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.132D-01 0.661D-01-0.357D+00 0.130D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=1.12D-03 DE=-8.37D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.153494111634473 Delta-E= -0.000015597052 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.153494111634473 IErMin= 5 ErrMin= 8.28D-05 ErrMax= 8.28D-05 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.778D-01-0.883D-01-0.693D+00 0.173D+01 Coeff: -0.236D-01 0.778D-01-0.883D-01-0.693D+00 0.173D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.92D-05 MaxDP=1.39D-03 DE=-1.56D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.153483452680916 Delta-E= -0.000010658954 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.153483452680916 IErMin= 6 ErrMin= 5.50D-05 ErrMax= 5.50D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-02-0.217D-01 0.529D-01 0.726D-01-0.813D+00 0.170D+01 Coeff: 0.579D-02-0.217D-01 0.529D-01 0.726D-01-0.813D+00 0.170D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.37D-05 MaxDP=1.16D-03 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.153477767164304 Delta-E= -0.000005685517 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.153477767164304 IErMin= 7 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-03 0.181D-02-0.106D-01 0.123D+00-0.258D+00-0.563D+00 Coeff-Com: 0.171D+01 Coeff: -0.481D-03 0.181D-02-0.106D-01 0.123D+00-0.258D+00-0.563D+00 Coeff: 0.171D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=1.06D-03 DE=-5.69D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.153474694832198 Delta-E= -0.000003072332 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.153474694832198 IErMin= 8 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.685D-02-0.146D-01 0.461D-01-0.131D-01-0.248D+00 Coeff-Com: -0.736D-01 0.130D+01 Coeff: -0.203D-02 0.685D-02-0.146D-01 0.461D-01-0.131D-01-0.248D+00 Coeff: -0.736D-01 0.130D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=5.82D-04 DE=-3.07D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.153473785825554 Delta-E= -0.000000909007 Rises=F Damp=F DIIS: error= 9.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.153473785825554 IErMin= 9 ErrMin= 9.40D-06 ErrMax= 9.40D-06 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 5.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-03 0.193D-02-0.443D-02 0.610D-02 0.154D-01-0.199D-01 Coeff-Com: -0.168D+00-0.131D+00 0.130D+01 Coeff: -0.564D-03 0.193D-02-0.443D-02 0.610D-02 0.154D-01-0.199D-01 Coeff: -0.168D+00-0.131D+00 0.130D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.47D-04 DE=-9.09D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.153473564985802 Delta-E= -0.000000220840 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.153473564985802 IErMin=10 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-03 0.221D-02-0.436D-02-0.394D-02 0.278D-01-0.106D-01 Coeff-Com: 0.158D-01-0.179D+00-0.177D-01 0.117D+01 Coeff: -0.661D-03 0.221D-02-0.436D-02-0.394D-02 0.278D-01-0.106D-01 Coeff: 0.158D-01-0.179D+00-0.177D-01 0.117D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=9.32D-05 DE=-2.21D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.153473537590685 Delta-E= -0.000000027395 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.153473537590685 IErMin=11 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.186D-04-0.507D-04-0.138D-03-0.134D-02 0.482D-02 Coeff-Com: -0.129D-02 0.300D-01-0.711D-01-0.223D+00 0.126D+01 Coeff: 0.105D-04-0.186D-04-0.507D-04-0.138D-03-0.134D-02 0.482D-02 Coeff: -0.129D-02 0.300D-01-0.711D-01-0.223D+00 0.126D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.83D-05 DE=-2.74D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.153473535061380 Delta-E= -0.000000002529 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.153473535061380 IErMin=12 ErrMin= 6.29D-07 ErrMax= 6.29D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-04 0.930D-04-0.138D-03-0.663D-04 0.111D-02-0.104D-02 Coeff-Com: 0.234D-03-0.693D-02 0.117D-01 0.508D-01-0.445D+00 0.139D+01 Coeff: -0.304D-04 0.930D-04-0.138D-03-0.663D-04 0.111D-02-0.104D-02 Coeff: 0.234D-03-0.693D-02 0.117D-01 0.508D-01-0.445D+00 0.139D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=6.98D-06 DE=-2.53D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.153473534747150 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.153473534747150 IErMin=13 ErrMin= 2.31D-07 ErrMax= 2.31D-07 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-05-0.140D-04-0.195D-04 0.253D-03-0.395D-03 0.388D-03 Coeff-Com: -0.775D-03 0.257D-02-0.583D-02-0.138D-01 0.143D+00-0.713D+00 Coeff-Com: 0.159D+01 Coeff: 0.582D-05-0.140D-04-0.195D-04 0.253D-03-0.395D-03 0.388D-03 Coeff: -0.775D-03 0.257D-02-0.583D-02-0.138D-01 0.143D+00-0.713D+00 Coeff: 0.159D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.60D-06 DE=-3.14D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.153473534692580 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.153473534692580 IErMin=14 ErrMin= 5.98D-08 ErrMax= 5.98D-08 EMaxC= 1.00D-01 BMatC= 4.59D-13 BMatP= 4.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-06 0.255D-05-0.336D-06-0.179D-04 0.628D-04-0.153D-03 Coeff-Com: 0.187D-04-0.514D-03 0.144D-02 0.260D-02-0.297D-01 0.183D+00 Coeff-Com: -0.637D+00 0.148D+01 Coeff: -0.823D-06 0.255D-05-0.336D-06-0.179D-04 0.628D-04-0.153D-03 Coeff: 0.187D-04-0.514D-03 0.144D-02 0.260D-02-0.297D-01 0.183D+00 Coeff: -0.637D+00 0.148D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=1.10D-06 DE=-5.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.153473534689738 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.153473534689738 IErMin=15 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 5.32D-14 BMatP= 4.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-06-0.155D-05 0.122D-05 0.929D-05-0.523D-05 0.720D-05 Coeff-Com: -0.499D-05 0.554D-04-0.477D-04 0.977D-04 0.349D-03-0.745D-02 Coeff-Com: 0.641D-01-0.448D+00 0.139D+01 Coeff: 0.460D-06-0.155D-05 0.122D-05 0.929D-05-0.523D-05 0.720D-05 Coeff: -0.499D-05 0.554D-04-0.477D-04 0.977D-04 0.349D-03-0.745D-02 Coeff: 0.641D-01-0.448D+00 0.139D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.97D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.153473534687805 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.63D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.153473534687805 IErMin=16 ErrMin= 7.63D-09 ErrMax= 7.63D-09 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 5.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.245D-06 0.311D-05-0.175D-04 0.190D-04-0.809D-05 0.126D-04 Coeff-Com: -0.234D-04 0.215D-04 0.717D-04-0.690D-03 0.445D-02-0.151D-01 Coeff-Com: 0.817D-01-0.485D+00 0.141D+01 Coeff: -0.245D-06 0.311D-05-0.175D-04 0.190D-04-0.809D-05 0.126D-04 Coeff: -0.234D-04 0.215D-04 0.717D-04-0.690D-03 0.445D-02-0.151D-01 Coeff: 0.817D-01-0.485D+00 0.141D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=8.57D-08 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.34D-09 MaxDP=8.57D-08 DE=-1.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.153473534688 A.U. after 17 cycles Convg = 0.5344D-08 -V/T = 1.0011 KE=-1.434227267023D+02 PE=-1.089525308715D+03 EE= 5.870470999063D+02 Leave Link 502 at Thu Nov 12 14:05:18 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 Thu Nov 12 14:05:18 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 14:05:19 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4695009131 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 Thu Nov 12 14:05:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.915D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:05:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:05:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.901484217595 Leave Link 401 at Thu Nov 12 14:05:20 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 Thu Nov 12 14:05:22 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000405 CU -0.000843 UV -0.000500 TOTAL -230.560066 ITN= 1 MaxIt= 64 E= -230.5583194936 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5602764065 DE=-1.96D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5606581243 DE=-3.82D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5607347175 DE=-7.66D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5607606227 DE=-2.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5607689339 DE=-8.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5607713461 DE=-2.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5607718419 DE=-4.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5607715702 DE= 2.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5607711714 DE= 3.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5607707696 DE= 4.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5607704475 DE= 3.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5607701986 DE= 2.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5607700175 DE= 1.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5607698874 DE= 1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5607697959 DE= 9.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5607697321 DE= 6.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5607696879 DE= 4.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5607696575 DE= 3.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5607696366 DE= 2.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5607696223 DE= 1.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5607696125 DE= 9.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5865758601 ( 1) 0.7988187 ( 4)-0.3023698 ( 3)-0.2312838 ( 2)-0.1913742 ( 13) 0.1594206 ( 31)-0.1490862 ( 9)-0.1428901 ( 6)-0.1129905 ( 64) 0.1092596 ( 36)-0.0794220 ( 5)-0.0763356 ( 17)-0.0731801 ( 20)-0.0703145 ( 101)-0.0678909 ( 43) 0.0546742 ( 69)-0.0546721 ( 47) 0.0541937 ( 30)-0.0528474 ( 41) 0.0491129 ( 22) 0.0488125 ( 23) 0.0480323 ( 67) 0.0477940 ( 73)-0.0477712 ( 24) 0.0427271 ( 78)-0.0423576 ( 7) 0.0391254 ( 105)-0.0381194 ( 62)-0.0369820 ( 21)-0.0356755 ( 37)-0.0343296 ( 48) 0.0336195 ( 57)-0.0329287 ( 42) 0.0327621 ( 60)-0.0279950 ( 137) 0.0277755 ( 84) 0.0263623 ( 113) 0.0254872 ( 33) 0.0254188 ( 58)-0.0253788 ( 45)-0.0252437 ( 88)-0.0239337 ( 38) 0.0238466 ( 70)-0.0236651 ( 135) 0.0234238 ( 71)-0.0231432 ( 85)-0.0228547 ( 171) 0.0228439 ( 14)-0.0227404 ( 50) 0.0226919 ( 19) 0.0224996 ( ( 2) EIGENVALUE -230.5607696057 ( 4) 0.8059282 ( 1) 0.2834874 ( 6) 0.2177501 ( 20) 0.1974542 ( 47)-0.1402180 ( 5) 0.1111581 ( 13) 0.1100949 ( 2)-0.1046645 ( 37) 0.1034148 ( 3)-0.1014865 ( 22)-0.0992898 ( 24)-0.0952824 ( 7)-0.0921301 ( 58) 0.0759725 ( 137)-0.0754216 ( 21) 0.0741017 ( 31)-0.0671654 ( 9)-0.0663985 ( 113)-0.0662535 ( 70) 0.0640963 ( 71) 0.0636907 ( 106) 0.0591327 ( 17)-0.0465328 ( 19)-0.0464126 ( 64) 0.0455979 ( 76) 0.0449556 ( 36)-0.0419184 ( 26)-0.0388526 ( 45) 0.0385564 ( 99)-0.0320460 ( 107) 0.0280785 ( 28)-0.0276138 ( 39)-0.0274861 ( 30)-0.0274775 ( 32) 0.0273603 ( 166)-0.0271563 ( 72)-0.0268625 ( 66)-0.0259249 ( 23) 0.0257686 ( 125)-0.0254200 ( 154) 0.0250264 ( 101)-0.0242664 ( 41) 0.0237339 ( 49)-0.0230978 ( 52) 0.0228747 ( 48) 0.0221846 ( 63)-0.0216844 ( 108) 0.0214619 ( 103)-0.0213236 ( 56)-0.0212581 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191342D+01 2 0.604942D-02 0.107885D+01 3 0.451230D-02 -0.166830D+00 0.178804D+01 4 -0.454915D-01 -0.654917D+00 0.270180D+00 0.944440D+00 5 0.482854D-01 -0.263395D+00 0.304745D+00 -0.104959D+00 0.179755D+00 6 0.452780D-04 -0.719253D-01 -0.444088D-01 -0.190898D-01 -0.496930D-02 6 6 0.954923D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193058D+01 2 -0.604934D-02 0.171828D+01 3 -0.451227D-02 0.166830D+00 0.174845D+01 4 0.454915D-01 0.654918D+00 -0.270180D+00 0.355175D+00 5 -0.482855D-01 0.263395D+00 -0.304745D+00 0.104959D+00 0.170885D+00 6 -0.453526D-04 0.719253D-01 0.444088D-01 0.190898D-01 0.496921D-02 6 6 0.766303D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192200D+01 2 0.398241D-07 0.139857D+01 3 0.136403D-07 -0.642819D-07 0.176825D+01 4 0.112677D-07 0.290027D-06 0.730119D-07 0.649807D+00 5 -0.413255D-07 0.101009D-07 0.165827D-06 0.141587D-07 0.175320D+00 6 -0.372913D-07 -0.396982D-08 0.172259D-07 0.684269D-08 -0.476498D-07 6 6 0.860613D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 14:10:44 2009, MaxMem= 104857600 cpu: 321.7 (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 Thu Nov 12 14:10:44 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu Nov 12 14:10:44 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0258063 Derivative Coupling 0.0008231154 -0.0022327492 0.0007039425 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002455291 -0.0005106958 -0.0005373367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0126083970 -0.0321874569 -0.0027462732 0.0327481623 0.0269216068 0.0195977030 -0.0244962896 0.0113484165 -0.0055931947 -0.0634800277 0.0335809233 0.0003436187 0.0034808985 0.0020875976 -0.0082490208 0.0168827361 -0.0093790037 0.0296931045 0.0004639060 -0.0007436712 0.0018201665 0.0229861714 -0.0214102097 -0.0468895067 -0.0030290446 0.0024422324 0.0095574044 0.0007664461 -0.0099169901 0.0022993924 Unscaled Gradient Difference 0.0006482557 -0.0051124553 -0.0004295835 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009284076 -0.0013955779 -0.0005906375 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0221806295 -0.0667580703 -0.0281417305 0.0299401849 0.0475253624 0.0337314436 -0.1053910395 0.0117455974 -0.0303742023 -0.0337443094 0.0055071554 -0.0712297788 -0.0007259386 0.0000435832 -0.0058588938 0.0747175323 0.1147335866 0.0643024189 -0.0056191391 -0.0091944861 0.0147021946 0.0088117355 -0.0980676539 0.0485927590 0.0080575842 -0.0122920796 -0.0103848536 0.0001960969 0.0132650380 -0.0143191361 Gradient of iOther State -0.0034469621 -0.0081862521 0.0007907581 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005502110 -0.0007255470 0.0020242182 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0133455563 0.0217468405 0.0209943778 0.0118056613 -0.0111314187 -0.0103866845 0.0526747404 0.0052754576 0.0182901799 -0.0358845550 0.0049821120 0.0512483733 0.0041276265 0.0021077551 0.0003185505 -0.0600412865 -0.0836988258 -0.0080978003 0.0067033075 0.0070169608 -0.0092598329 0.0219870035 0.0651833622 -0.0936131057 -0.0118517731 0.0138703672 0.0139176977 0.0011308923 -0.0164408119 0.0137732677 Gradient of iVec State. -0.0027987064 -0.0132987074 0.0003611746 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003781965 -0.0021211248 0.0014335807 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0355261858 -0.0450112298 -0.0071473527 0.0417458462 0.0363939437 0.0233447591 -0.0527162992 0.0170210550 -0.0120840224 -0.0696288644 0.0104892674 -0.0199814054 0.0034016878 0.0021513383 -0.0055403432 0.0146762459 0.0310347608 0.0562046186 0.0010841684 -0.0021775253 0.0054423617 0.0307987390 -0.0328842917 -0.0450203466 -0.0037941889 0.0015782876 0.0035328441 0.0013269892 -0.0031757738 -0.0005458684 The angle between DerCp and UGrDif has cos= 0.415 and it is: 1.142 rad or : 65.45 degrees. The length**2 of DerCp is:0.0140 and GrDif is:0.0645 But the length of DerCp is:0.1185 and GrDif is:0.2539 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1185) and UGrDif(L=0.2539) is 65.45 degs Angle of Force (L=0.1557) and UGrDif(L=0.2539) is 46.19 degs Angle of Force (L=0.1557) and DerCp (L=0.1185) is 27.48 degs Projected Gradient of iVec State. -0.0037376126 -0.0099474975 -0.0002058126 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000781509 -0.0013003541 0.0020866651 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0182061165 0.0016348386 0.0022155733 0.0033958675 -0.0006276566 -0.0033978672 -0.0041256031 0.0034027913 0.0005239958 -0.0011160375 -0.0227937344 -0.0032259369 0.0002626717 0.0001539146 0.0037161557 -0.0193116781 0.0124459503 0.0125215914 0.0019902211 0.0007353469 0.0001840094 0.0068072887 0.0110127644 -0.0120446522 -0.0028435422 0.0022016961 -0.0030733511 0.0005504588 0.0030819405 0.0006996293 Projected Ivec Gradient: RMS= 0.00417 MAX= 0.02279 Leave Link 1003 at Thu Nov 12 14:12:06 2009, MaxMem= 104857600 cpu: 81.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.069628864 RMS 0.014210725 Leave Link 716 at Thu Nov 12 14:12:06 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 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 14:12:06 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= 85.749027756 ECS= 2.134192117 EG= 0.228545236 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.111765109 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 119.3961869433 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 Thu Nov 12 14:12:09 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 Thu Nov 12 14:12:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:12:09 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 Thu Nov 12 14:12:09 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213394525945915 DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213394525945915 IErMin= 1 ErrMin= 4.44D-03 ErrMax= 4.44D-03 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 7.06D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-03 MaxDP=1.19D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210687544326135 Delta-E= -0.002706981620 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210687544326135 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 7.06D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: -0.560D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D+00 0.155D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=8.63D-03 DE=-2.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.209966149792209 Delta-E= -0.000721394534 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.209966149792209 IErMin= 3 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.239D+00-0.808D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.804D+00 0.157D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=3.09D-03 DE=-7.21D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.209892635630354 Delta-E= -0.000073514162 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.209892635630354 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 7.16D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.981D-01 0.352D+00-0.895D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.980D-01 0.352D+00-0.894D+00 0.164D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=1.56D-03 DE=-7.35D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.209872298665815 Delta-E= -0.000020336965 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.209872298665815 IErMin= 5 ErrMin= 9.08D-05 ErrMax= 9.08D-05 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.228D-01 0.212D+00-0.117D+01 0.197D+01 Coeff: 0.187D-02-0.228D-01 0.212D+00-0.117D+01 0.197D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=1.80D-03 DE=-2.03D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.209858890408711 Delta-E= -0.000013408257 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.209858890408711 IErMin= 6 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.300D-01-0.618D-01 0.101D+01-0.282D+01 0.288D+01 Coeff: 0.107D-01-0.300D-01-0.618D-01 0.101D+01-0.282D+01 0.288D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.52D-04 MaxDP=2.20D-03 DE=-1.34D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.209850639274535 Delta-E= -0.000008251134 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.209850639274535 IErMin= 7 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-02 0.336D-01-0.611D-01-0.119D-01 0.403D+00-0.886D+00 Coeff-Com: 0.153D+01 Coeff: -0.992D-02 0.336D-01-0.611D-01-0.119D-01 0.403D+00-0.886D+00 Coeff: 0.153D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=6.92D-04 DE=-8.25D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.209849733961278 Delta-E= -0.000000905313 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.209849733961278 IErMin= 8 ErrMin= 8.50D-06 ErrMax= 8.50D-06 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03 0.451D-03 0.198D-03 0.110D-04-0.416D-01 0.129D+00 Coeff-Com: -0.594D+00 0.151D+01 Coeff: -0.255D-03 0.451D-03 0.198D-03 0.110D-04-0.416D-01 0.129D+00 Coeff: -0.594D+00 0.151D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=2.34D-04 DE=-9.05D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.209849623339849 Delta-E= -0.000000110621 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.209849623339849 IErMin= 9 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 7.91D-10 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.484D-02-0.108D-01 0.109D-01 0.304D-01-0.730D-01 Coeff-Com: 0.233D+00-0.826D+00 0.163D+01 Coeff: -0.137D-02 0.484D-02-0.108D-01 0.109D-01 0.304D-01-0.730D-01 Coeff: 0.233D+00-0.826D+00 0.163D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=5.07D-05 DE=-1.11D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.209849612549618 Delta-E= -0.000000010790 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.209849612549618 IErMin=10 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 7.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-03-0.174D-02 0.426D-02-0.710D-02-0.504D-02 0.226D-01 Coeff-Com: -0.944D-01 0.335D+00-0.875D+00 0.162D+01 Coeff: 0.491D-03-0.174D-02 0.426D-02-0.710D-02-0.504D-02 0.226D-01 Coeff: -0.944D-01 0.335D+00-0.875D+00 0.162D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=1.72D-05 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.209849611512198 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.209849611512198 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.551D-03-0.161D-02 0.436D-02-0.317D-02-0.199D-02 Coeff-Com: 0.259D-01-0.937D-01 0.271D+00-0.731D+00 0.153D+01 Coeff: -0.152D-03 0.551D-03-0.161D-02 0.436D-02-0.317D-02-0.199D-02 Coeff: 0.259D-01-0.937D-01 0.271D+00-0.731D+00 0.153D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=3.35D-06 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.209849611452427 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.209849611452427 IErMin=12 ErrMin= 6.73D-08 ErrMax= 6.73D-08 EMaxC= 1.00D-01 BMatC= 4.18D-13 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-04-0.272D-03 0.718D-03-0.175D-02 0.132D-02 0.164D-03 Coeff-Com: -0.662D-02 0.247D-01-0.721D-01 0.219D+00-0.650D+00 0.148D+01 Coeff: 0.775D-04-0.272D-03 0.718D-03-0.175D-02 0.132D-02 0.164D-03 Coeff: -0.662D-02 0.247D-01-0.721D-01 0.219D+00-0.650D+00 0.148D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=7.40D-07 DE=-5.98D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.209849611448391 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.209849611448391 IErMin=13 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 4.16D-14 BMatP= 4.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.711D-04-0.203D-03 0.627D-03-0.832D-03 0.663D-03 Coeff-Com: 0.386D-03-0.219D-02 0.808D-02-0.407D-01 0.189D+00-0.749D+00 Coeff-Com: 0.159D+01 Coeff: -0.201D-04 0.711D-04-0.203D-03 0.627D-03-0.832D-03 0.663D-03 Coeff: 0.386D-03-0.219D-02 0.808D-02-0.407D-01 0.189D+00-0.749D+00 Coeff: 0.159D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=2.42D-07 DE=-4.04D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.209849611447950 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.16D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.209849611447950 IErMin=14 ErrMin= 6.16D-09 ErrMax= 6.16D-09 EMaxC= 1.00D-01 BMatC= 3.44D-15 BMatP= 4.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-05-0.211D-04 0.571D-04-0.178D-03 0.293D-03-0.349D-03 Coeff-Com: 0.387D-03-0.101D-02 0.191D-02 0.171D-02-0.384D-01 0.246D+00 Coeff-Com: -0.803D+00 0.159D+01 Coeff: 0.613D-05-0.211D-04 0.571D-04-0.178D-03 0.293D-03-0.349D-03 Coeff: 0.387D-03-0.101D-02 0.191D-02 0.171D-02-0.384D-01 0.246D+00 Coeff: -0.803D+00 0.159D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.12D-07 DE=-4.41D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.209849611447893 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.86D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.209849611447893 IErMin=15 ErrMin= 1.86D-09 ErrMax= 1.86D-09 EMaxC= 1.00D-01 BMatC= 2.54D-16 BMatP= 3.44D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-05 0.733D-05-0.197D-04 0.624D-04-0.114D-03 0.155D-03 Coeff-Com: -0.230D-03 0.645D-03-0.140D-02 0.132D-02 0.958D-02-0.837D-01 Coeff-Com: 0.319D+00-0.834D+00 0.159D+01 Coeff: -0.214D-05 0.733D-05-0.197D-04 0.624D-04-0.114D-03 0.155D-03 Coeff: -0.230D-03 0.645D-03-0.140D-02 0.132D-02 0.958D-02-0.837D-01 Coeff: 0.319D+00-0.834D+00 0.159D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=2.57D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.47D-09 MaxDP=2.57D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.209849611448 A.U. after 16 cycles Convg = 0.3470D-08 -V/T = 1.0043 KE=-4.937514932757D+01 PE=-1.686661951768D+02 EE= 9.885500717249D+01 Leave Link 502 at Thu Nov 12 14:12:09 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 Thu Nov 12 14:12:09 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: 0.209849611448 ONIOM: gridpoint 2 method: high system: model energy: -230.560769605742 ONIOM: gridpoint 3 method: low system: real energy: 0.153473534688 ONIOM: extrapolated energy = -230.617145682503 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=0.1186) and UGrDif(L=0.2546) is 65.26 degs Angle of Force (L=0.1562) and UGrDif(L=0.2546) is 45.62 degs Angle of Force (L=0.1562) and DerCp (L=0.1186) is 27.33 degs Conical Intersection: SCoef= 0.20273444 EDif= -0.02580625 (' Scaled Projected Gradient of iVec State. ') -0.0026116177 -0.0079386578 -0.0002102642 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000772826 -0.0011426318 0.0014250447 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0226608114 -0.0121133869 -0.0028406681 0.0093866328 0.0088539371 0.0033323010 -0.0251126796 0.0057513180 -0.0055229525 -0.0078974597 -0.0216612218 -0.0173915471 0.0001221616 0.0001648989 0.0025418005 -0.0044333168 0.0352534573 0.0253428376 0.0008732163 -0.0010940536 0.0031099630 0.0075890927 -0.0115425008 -0.0025128858 -0.0012444322 -0.0002402103 -0.0051280579 0.0005903085 0.0057090518 -0.0021455713 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:12:09 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 0.002611618 0.007938658 0.000210264 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 -0.000077283 0.001142632 -0.001425045 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.022660811 0.012113387 0.002840668 32 6 -0.009386633 -0.008853937 -0.003332301 33 6 0.025112680 -0.005751318 0.005522952 34 6 0.007897460 0.021661222 0.017391547 35 1 -0.000122162 -0.000164899 -0.002541801 36 6 0.004433317 -0.035253457 -0.025342838 37 1 -0.000873216 0.001094054 -0.003109963 38 6 -0.007589093 0.011542501 0.002512886 39 1 0.001244432 0.000240210 0.005128058 40 1 -0.000590309 -0.005709052 0.002145571 ------------------------------------------------------------------- Cartesian Forces: Max 0.035253457 RMS 0.006213469 Leave Link 716 at Thu Nov 12 14:12:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031970272 RMS 0.003685983 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 --- 0.00360 0.00521 0.00527 0.00541 0.00568 Eigenvalues --- 0.00767 0.00911 0.01081 0.01311 0.01763 Eigenvalues --- 0.01844 0.02023 0.02119 0.02121 0.02297 Eigenvalues --- 0.02703 0.03085 0.03458 0.03556 0.03700 Eigenvalues --- 0.03723 0.03833 0.04151 0.04253 0.04625 Eigenvalues --- 0.04828 0.04856 0.04936 0.04966 0.04988 Eigenvalues --- 0.05004 0.05112 0.05300 0.05644 0.06278 Eigenvalues --- 0.06676 0.06997 0.07590 0.08088 0.08090 Eigenvalues --- 0.08202 0.08370 0.08392 0.08405 0.08718 Eigenvalues --- 0.08741 0.08875 0.09438 0.09857 0.10213 Eigenvalues --- 0.11816 0.12032 0.12094 0.12185 0.12252 Eigenvalues --- 0.12376 0.12746 0.13172 0.14255 0.14841 Eigenvalues --- 0.15798 0.15929 0.15979 0.16093 0.17916 Eigenvalues --- 0.18646 0.20820 0.21795 0.21894 0.21931 Eigenvalues --- 0.21947 0.22706 0.23824 0.24512 0.29739 Eigenvalues --- 0.29839 0.29917 0.30347 0.30391 0.30574 Eigenvalues --- 0.30643 0.30660 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34112 0.35021 Eigenvalues --- 0.36481 0.36488 0.36494 0.36747 0.40216 Eigenvalues --- 0.41576 0.44832 0.66473 3.062841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.63 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.03565234 RMS(Int)= 0.00060674 Iteration 2 RMS(Cart)= 0.00123618 RMS(Int)= 0.00021040 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00021040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12384 0.00001 0.00000 -0.00002 -0.00002 2.12382 R2 2.12550 -0.00001 0.00000 0.00000 0.00000 2.12551 R3 2.88343 0.00018 0.00000 0.00055 0.00051 2.88394 R4 2.83432 -0.00400 0.00000 -0.02210 -0.02195 2.81237 R5 2.12074 0.00000 0.00000 0.00003 0.00003 2.12077 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.86853 -0.00026 0.00000 -0.00046 -0.00037 2.86815 R8 2.12104 -0.00001 0.00000 -0.00003 -0.00003 2.12101 R9 2.11958 0.00000 0.00000 0.00001 0.00001 2.11959 R10 2.85866 -0.00010 0.00000 -0.00140 -0.00159 2.85707 R11 2.12527 0.00001 0.00000 0.00000 0.00000 2.12527 R12 2.11982 0.00001 0.00000 0.00001 0.00001 2.11984 R13 2.86306 -0.00023 0.00000 -0.00057 -0.00048 2.86258 R14 2.11922 0.00001 0.00000 0.00000 0.00000 2.11922 R15 2.12023 -0.00003 0.00000 -0.00001 -0.00001 2.12022 R16 2.86207 -0.00026 0.00000 -0.00191 -0.00209 2.85998 R17 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R18 2.11984 0.00002 0.00000 0.00001 0.00001 2.11984 R19 2.85821 -0.00020 0.00000 -0.00113 -0.00114 2.85708 R20 2.12544 -0.00001 0.00000 0.00000 0.00000 2.12544 R21 2.11999 -0.00001 0.00000 0.00000 0.00000 2.11999 R22 2.85713 -0.00021 0.00000 -0.00169 -0.00193 2.85520 R23 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11950 R24 2.12092 0.00001 0.00000 -0.00001 -0.00001 2.12091 R25 2.86205 -0.00014 0.00000 -0.00107 -0.00108 2.86097 R26 2.12066 0.00001 0.00000 0.00002 0.00002 2.12068 R27 2.12120 0.00000 0.00000 -0.00001 -0.00001 2.12119 R28 2.87849 0.00011 0.00000 0.00024 0.00015 2.87864 R29 2.12541 0.00001 0.00000 0.00002 0.00002 2.12544 R30 2.12410 -0.00002 0.00000 -0.00002 -0.00002 2.12408 R31 2.80306 -0.00016 0.00000 0.00160 0.00174 2.80480 R32 2.62338 -0.00171 0.00000 0.00006 0.00014 2.62352 R33 2.69028 -0.02524 0.00000 -0.01320 -0.01346 2.67681 R34 2.82348 -0.01393 0.00000 0.00212 0.00233 2.82582 R35 2.03159 -0.00009 0.00000 -0.00085 -0.00085 2.03074 R36 2.76707 0.00800 0.00000 0.00546 0.00542 2.77249 R37 2.03207 -0.00079 0.00000 -0.00113 -0.00113 2.03094 R38 2.75721 -0.00107 0.00000 -0.01798 -0.01791 2.73930 R39 2.03128 -0.00029 0.00000 0.00131 0.00131 2.03259 R40 2.83110 -0.03197 0.00000 -0.00655 -0.00631 2.82479 R41 2.03186 -0.00015 0.00000 0.00060 0.00060 2.03246 A1 1.85607 0.00032 0.00000 -0.00223 -0.00226 1.85381 A2 1.89714 -0.00041 0.00000 0.00043 0.00031 1.89745 A3 2.11810 -0.00082 0.00000 0.00031 0.00061 2.11871 A4 1.87641 -0.00099 0.00000 -0.00351 -0.00333 1.87308 A5 2.12147 0.00003 0.00000 -0.00499 -0.00532 2.11615 A6 1.54024 0.00194 0.00000 0.01315 0.01305 1.55329 A7 1.91782 -0.00002 0.00000 0.00270 0.00257 1.92039 A8 1.85170 -0.00067 0.00000 -0.00493 -0.00467 1.84704 A9 2.01856 0.00110 0.00000 0.00472 0.00445 2.02301 A10 1.86418 0.00016 0.00000 -0.00122 -0.00124 1.86294 A11 1.92662 -0.00068 0.00000 0.00291 0.00323 1.92985 A12 1.87682 0.00005 0.00000 -0.00523 -0.00543 1.87139 A13 1.91961 0.00024 0.00000 0.00118 0.00108 1.92069 A14 1.89700 0.00051 0.00000 -0.00205 -0.00233 1.89467 A15 1.96316 -0.00128 0.00000 0.00172 0.00236 1.96552 A16 1.86985 -0.00019 0.00000 -0.00003 0.00007 1.86992 A17 1.92739 0.00076 0.00000 0.00229 0.00190 1.92929 A18 1.88385 -0.00001 0.00000 -0.00337 -0.00336 1.88048 A19 1.90275 -0.00004 0.00000 0.00073 0.00067 1.90342 A20 1.90667 -0.00051 0.00000 0.00011 0.00040 1.90706 A21 1.96501 0.00091 0.00000 -0.00152 -0.00189 1.96311 A22 1.86615 0.00013 0.00000 0.00005 0.00000 1.86614 A23 1.91577 -0.00043 0.00000 0.00063 0.00085 1.91661 A24 1.90488 -0.00010 0.00000 0.00007 0.00007 1.90495 A25 1.91711 0.00054 0.00000 0.00232 0.00223 1.91933 A26 1.92277 0.00021 0.00000 -0.00072 -0.00061 1.92216 A27 1.93182 -0.00129 0.00000 -0.00359 -0.00362 1.92820 A28 1.86886 -0.00020 0.00000 0.00067 0.00067 1.86953 A29 1.91126 0.00013 0.00000 0.00126 0.00145 1.91271 A30 1.91095 0.00065 0.00000 0.00023 0.00005 1.91100 A31 1.92122 0.00004 0.00000 0.00315 0.00342 1.92465 A32 1.90211 -0.00027 0.00000 -0.00132 -0.00122 1.90088 A33 1.93194 0.00039 0.00000 -0.00374 -0.00436 1.92757 A34 1.86861 0.00006 0.00000 0.00037 0.00028 1.86889 A35 1.92039 0.00007 0.00000 0.00324 0.00333 1.92373 A36 1.91844 -0.00029 0.00000 -0.00161 -0.00134 1.91710 A37 1.90835 0.00035 0.00000 -0.00040 -0.00046 1.90789 A38 1.91386 0.00041 0.00000 0.00158 0.00151 1.91538 A39 1.96360 -0.00130 0.00000 -0.00270 -0.00248 1.96112 A40 1.86643 -0.00019 0.00000 0.00050 0.00054 1.86697 A41 1.89078 0.00023 0.00000 -0.00092 -0.00106 1.88972 A42 1.91811 0.00056 0.00000 0.00204 0.00205 1.92016 A43 1.90361 -0.00020 0.00000 -0.00068 -0.00056 1.90305 A44 1.91662 -0.00043 0.00000 0.00030 0.00024 1.91686 A45 1.94495 0.00107 0.00000 0.00108 0.00098 1.94593 A46 1.87255 0.00016 0.00000 -0.00014 -0.00015 1.87240 A47 1.90959 -0.00028 0.00000 -0.00040 -0.00038 1.90921 A48 1.91505 -0.00036 0.00000 -0.00022 -0.00018 1.91487 A49 1.91424 0.00037 0.00000 0.00283 0.00301 1.91725 A50 1.89785 -0.00023 0.00000 -0.00367 -0.00369 1.89417 A51 2.00471 -0.00026 0.00000 0.00217 0.00187 2.00657 A52 1.86710 -0.00004 0.00000 -0.00064 -0.00068 1.86642 A53 1.90138 -0.00003 0.00000 0.00166 0.00166 1.90304 A54 1.87340 0.00019 0.00000 -0.00268 -0.00251 1.87089 A55 1.86613 0.00002 0.00000 -0.00338 -0.00325 1.86288 A56 1.90631 -0.00032 0.00000 -0.00083 -0.00100 1.90531 A57 2.00872 0.00049 0.00000 0.00950 0.00953 2.01825 A58 1.86045 0.00006 0.00000 -0.00167 -0.00167 1.85877 A59 1.89265 -0.00045 0.00000 -0.00505 -0.00515 1.88750 A60 1.92304 0.00015 0.00000 0.00048 0.00054 1.92358 A61 2.15276 0.00156 0.00000 -0.00005 0.00015 2.15291 A62 2.15579 0.00164 0.00000 -0.00097 -0.00101 2.15478 A63 1.96712 -0.00337 0.00000 0.00241 0.00217 1.96929 A64 2.04229 -0.00421 0.00000 -0.00618 -0.00614 2.03614 A65 2.13266 0.00319 0.00000 0.01230 0.01222 2.14487 A66 2.10491 0.00092 0.00000 -0.00490 -0.00498 2.09993 A67 2.04710 -0.00216 0.00000 -0.00838 -0.00839 2.03871 A68 2.12352 0.00249 0.00000 0.00878 0.00869 2.13221 A69 2.10917 -0.00038 0.00000 -0.00177 -0.00183 2.10734 A70 2.07062 0.00785 0.00000 0.00564 0.00574 2.07636 A71 2.12357 -0.00770 0.00000 -0.01527 -0.01548 2.10808 A72 2.08759 -0.00030 0.00000 0.01099 0.01077 2.09836 A73 2.08906 0.00885 0.00000 0.01171 0.01218 2.10124 A74 2.08781 -0.00317 0.00000 -0.00154 -0.00188 2.08592 A75 2.10590 -0.00580 0.00000 -0.00955 -0.00990 2.09600 A76 1.97538 0.01136 0.00000 0.06684 0.06659 2.04197 A77 2.07218 0.00126 0.00000 0.02123 0.01979 2.09197 A78 1.50380 -0.01461 0.00000 -0.01290 -0.01355 1.49025 D1 3.03059 -0.00036 0.00000 0.01381 0.01387 3.04446 D2 1.02147 -0.00018 0.00000 0.01655 0.01657 1.03804 D3 -1.05734 -0.00043 0.00000 0.02382 0.02408 -1.03326 D4 1.02820 -0.00001 0.00000 0.01803 0.01808 1.04628 D5 -0.98092 0.00017 0.00000 0.02077 0.02078 -0.96015 D6 -3.05973 -0.00008 0.00000 0.02803 0.02829 -3.03145 D7 -1.11220 -0.00056 0.00000 0.01924 0.01964 -1.09256 D8 -3.12132 -0.00038 0.00000 0.02198 0.02234 -3.09898 D9 1.08305 -0.00063 0.00000 0.02925 0.02985 1.11290 D10 -0.75135 -0.00513 0.00000 -0.03674 -0.03618 -0.78753 D11 -2.47439 0.00546 0.00000 -0.07301 -0.07343 -2.54782 D12 1.68418 -0.00580 0.00000 -0.04905 -0.04846 1.63572 D13 -0.03886 0.00479 0.00000 -0.08533 -0.08571 -0.12457 D14 -2.68717 -0.00572 0.00000 -0.04573 -0.04509 -2.73226 D15 1.87298 0.00487 0.00000 -0.08201 -0.08234 1.79064 D16 0.25090 -0.00041 0.00000 -0.03088 -0.03072 0.22018 D17 2.29293 -0.00020 0.00000 -0.03144 -0.03139 2.26154 D18 -1.90526 -0.00067 0.00000 -0.03593 -0.03567 -1.94093 D19 2.44166 -0.00013 0.00000 -0.02092 -0.02079 2.42087 D20 -1.79950 0.00008 0.00000 -0.02148 -0.02145 -1.82095 D21 0.28550 -0.00039 0.00000 -0.02598 -0.02574 0.25976 D22 -1.81405 -0.00028 0.00000 -0.02380 -0.02365 -1.83769 D23 0.22798 -0.00007 0.00000 -0.02435 -0.02431 0.20367 D24 2.31298 -0.00054 0.00000 -0.02885 -0.02860 2.28438 D25 0.91798 -0.00014 0.00000 0.00151 0.00163 0.91961 D26 -1.11560 0.00001 0.00000 0.00098 0.00103 -1.11457 D27 3.04832 -0.00011 0.00000 0.00182 0.00191 3.05024 D28 -1.23385 -0.00011 0.00000 -0.00294 -0.00289 -1.23673 D29 3.01576 0.00004 0.00000 -0.00348 -0.00348 3.01228 D30 0.89650 -0.00007 0.00000 -0.00264 -0.00260 0.89390 D31 3.01062 -0.00030 0.00000 -0.00221 -0.00206 3.00856 D32 0.97704 -0.00015 0.00000 -0.00275 -0.00266 0.97438 D33 -1.14222 -0.00026 0.00000 -0.00191 -0.00177 -1.14400 D34 1.50699 -0.00014 0.00000 -0.00532 -0.00513 1.50187 D35 -0.54758 -0.00036 0.00000 -0.00711 -0.00692 -0.55450 D36 -2.66356 -0.00046 0.00000 -0.00455 -0.00421 -2.66777 D37 -2.65322 0.00012 0.00000 -0.00497 -0.00496 -2.65818 D38 1.57539 -0.00009 0.00000 -0.00676 -0.00675 1.56864 D39 -0.54059 -0.00019 0.00000 -0.00420 -0.00404 -0.54463 D40 -0.61329 -0.00002 0.00000 -0.00450 -0.00444 -0.61772 D41 -2.66786 -0.00024 0.00000 -0.00630 -0.00623 -2.67409 D42 1.49935 -0.00034 0.00000 -0.00374 -0.00351 1.49583 D43 -2.80265 -0.00002 0.00000 -0.01867 -0.01866 -2.82131 D44 -0.75823 -0.00009 0.00000 -0.01718 -0.01708 -0.77531 D45 1.35363 -0.00039 0.00000 -0.02238 -0.02224 1.33139 D46 -0.68656 -0.00008 0.00000 -0.01726 -0.01726 -0.70383 D47 1.35786 -0.00015 0.00000 -0.01578 -0.01568 1.34218 D48 -2.81347 -0.00045 0.00000 -0.02097 -0.02085 -2.83432 D49 1.35758 0.00013 0.00000 -0.01559 -0.01559 1.34199 D50 -2.88118 0.00006 0.00000 -0.01410 -0.01401 -2.89519 D51 -0.76933 -0.00024 0.00000 -0.01930 -0.01917 -0.78850 D52 -0.44814 0.00016 0.00000 0.01127 0.01134 -0.43681 D53 1.59306 0.00037 0.00000 0.01256 0.01259 1.60565 D54 -2.54981 0.00048 0.00000 0.01446 0.01459 -2.53521 D55 -2.57553 -0.00019 0.00000 0.00761 0.00770 -2.56784 D56 -0.53433 0.00002 0.00000 0.00889 0.00895 -0.52538 D57 1.60599 0.00013 0.00000 0.01080 0.01095 1.61694 D58 1.65401 -0.00012 0.00000 0.00618 0.00616 1.66017 D59 -2.58797 0.00008 0.00000 0.00746 0.00741 -2.58056 D60 -0.44765 0.00019 0.00000 0.00937 0.00942 -0.43823 D61 -1.16252 0.00001 0.00000 -0.00430 -0.00432 -1.16684 D62 0.88489 -0.00015 0.00000 -0.00469 -0.00469 0.88021 D63 3.01060 -0.00018 0.00000 -0.00404 -0.00410 3.00650 D64 3.00891 0.00024 0.00000 -0.00146 -0.00145 3.00746 D65 -1.22686 0.00008 0.00000 -0.00185 -0.00182 -1.22868 D66 0.89884 0.00005 0.00000 -0.00120 -0.00123 0.89761 D67 0.97540 0.00004 0.00000 -0.00266 -0.00262 0.97279 D68 3.02282 -0.00013 0.00000 -0.00305 -0.00299 3.01983 D69 -1.13466 -0.00016 0.00000 -0.00240 -0.00240 -1.13706 D70 0.42244 0.00021 0.00000 -0.00484 -0.00474 0.41770 D71 2.45863 0.00023 0.00000 -0.00613 -0.00598 2.45265 D72 -1.72551 0.00014 0.00000 -0.01084 -0.01068 -1.73620 D73 -1.68412 -0.00004 0.00000 -0.00443 -0.00441 -1.68853 D74 0.35207 -0.00001 0.00000 -0.00571 -0.00566 0.34641 D75 2.45111 -0.00011 0.00000 -0.01042 -0.01036 2.44075 D76 2.54905 0.00013 0.00000 -0.00390 -0.00390 2.54515 D77 -1.69795 0.00016 0.00000 -0.00518 -0.00515 -1.70309 D78 0.40110 0.00007 0.00000 -0.00989 -0.00985 0.39125 D79 3.11481 0.00039 0.00000 0.03204 0.03215 -3.13622 D80 -1.16164 0.00032 0.00000 0.02788 0.02800 -1.13365 D81 1.01168 0.00064 0.00000 0.03493 0.03507 1.04675 D82 0.95999 0.00011 0.00000 0.02546 0.02553 0.98552 D83 2.96672 0.00004 0.00000 0.02131 0.02138 2.98809 D84 -1.14315 0.00036 0.00000 0.02836 0.02846 -1.11469 D85 -1.05589 0.00007 0.00000 0.02679 0.02681 -1.02908 D86 0.95084 0.00000 0.00000 0.02264 0.02266 0.97350 D87 3.12416 0.00032 0.00000 0.02968 0.02974 -3.12929 D88 1.11554 0.00108 0.00000 -0.00863 -0.00835 1.10719 D89 -2.16709 -0.00070 0.00000 0.00453 0.00465 -2.16244 D90 -0.97299 0.00106 0.00000 -0.00679 -0.00660 -0.97959 D91 2.02756 -0.00072 0.00000 0.00637 0.00640 2.03396 D92 -3.00311 0.00115 0.00000 -0.00215 -0.00194 -3.00505 D93 -0.00256 -0.00062 0.00000 0.01102 0.01106 0.00850 D94 3.12842 -0.00048 0.00000 0.00458 0.00444 3.13286 D95 0.07400 0.00087 0.00000 -0.01108 -0.01107 0.06294 D96 0.11422 0.00080 0.00000 -0.00708 -0.00710 0.10712 D97 -2.94020 0.00215 0.00000 -0.02274 -0.02261 -2.96281 D98 3.11574 -0.00202 0.00000 -0.00992 -0.00989 3.10585 D99 -0.11368 -0.00268 0.00000 -0.02783 -0.02789 -0.14157 D100 -0.15350 -0.00331 0.00000 0.00185 0.00177 -0.15173 D101 2.90027 -0.00397 0.00000 -0.01606 -0.01623 2.88404 D102 0.73922 0.00608 0.00000 0.01937 0.01991 0.75913 D103 -2.45967 0.00303 0.00000 0.04720 0.04743 -2.41225 D104 -2.48808 0.00488 0.00000 0.03568 0.03591 -2.45217 D105 0.59621 0.00183 0.00000 0.06351 0.06343 0.65964 D106 -0.62753 -0.00835 0.00000 -0.00246 -0.00258 -0.63011 D107 2.54500 -0.00401 0.00000 -0.02522 -0.02528 2.51972 D108 2.60112 -0.00785 0.00000 0.01473 0.01458 2.61570 D109 -0.50953 -0.00351 0.00000 -0.00804 -0.00813 -0.51766 D110 2.96081 -0.00248 0.00000 -0.03662 -0.03615 2.92466 D111 -1.23341 -0.00584 0.00000 -0.00797 -0.00808 -1.24149 D112 -0.12469 0.00076 0.00000 -0.06299 -0.06262 -0.18732 D113 1.96428 -0.00260 0.00000 -0.03434 -0.03456 1.92972 D114 -3.09972 0.00844 0.00000 0.07696 0.07703 -3.02268 D115 1.18679 0.00346 0.00000 0.00351 0.00364 1.19043 D116 0.01061 0.00410 0.00000 0.10012 0.10002 0.11062 D117 -1.98607 -0.00088 0.00000 0.02667 0.02662 -1.95944 Item Value Threshold Converged? Maximum Force 0.031970 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.245774 0.001800 NO RMS Displacement 0.035540 0.001200 NO Predicted change in Energy=-2.656877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:12:11 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 -0.473819 1.420490 1.580667 2 1 0 -0.578440 0.446910 1.029032 3 1 0 -1.496624 1.667943 1.977838 4 6 0 -0.098164 2.511404 0.581759 5 1 0 -0.087014 3.511480 1.090868 6 1 0 -0.932520 2.539916 -0.168612 7 6 0 1.191129 2.290398 -0.187970 8 1 0 1.543775 1.233494 -0.052485 9 1 0 0.983017 2.431848 -1.281020 10 6 0 2.277106 3.266378 0.204385 11 1 0 2.405990 3.242790 1.321372 12 1 0 1.955029 4.306541 -0.065238 13 6 0 3.598776 2.964634 -0.471479 14 1 0 3.633786 3.454001 -1.479908 15 1 0 3.704687 1.859954 -0.636663 16 6 0 4.751437 3.461617 0.374024 17 1 0 5.680935 3.546938 -0.247686 18 1 0 4.510093 4.491026 0.748786 19 6 0 4.988025 2.532322 1.542902 20 1 0 4.034387 1.986556 1.783198 21 1 0 5.747714 1.756050 1.262148 22 6 0 5.436680 3.270466 2.782533 23 1 0 6.455519 3.703274 2.601959 24 1 0 4.741858 4.127685 2.987572 25 6 0 5.486112 2.353911 3.986509 26 1 0 5.610434 1.290301 3.650882 27 1 0 6.393093 2.612956 4.594991 28 6 0 4.280871 2.444692 4.913667 29 1 0 4.462879 1.718956 5.753430 30 1 0 4.248365 3.468014 5.377520 31 6 0 2.970507 2.119189 4.297267 32 6 0 2.657112 0.866668 3.786995 33 6 0 1.863540 3.002977 4.303221 34 6 0 1.287704 0.700739 3.209685 35 1 0 3.323423 0.026150 3.853135 36 6 0 0.651945 2.550671 3.610440 37 1 0 1.864634 3.917590 4.867593 38 6 0 0.754529 1.744027 2.356138 39 1 0 0.714458 -0.189384 3.399377 40 1 0 -0.313436 2.810084 4.007315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123880 0.000000 3 H 1.124770 1.798392 0.000000 4 C 1.526114 2.166299 2.148523 0.000000 5 H 2.182146 3.104338 2.484421 1.122261 0.000000 6 H 2.126851 2.437293 2.384492 1.122506 1.801419 7 C 2.580090 2.830356 3.507448 1.517762 2.181769 8 H 2.602468 2.508424 3.681709 2.175151 3.025880 9 H 3.366669 3.422640 4.165612 2.155278 2.817166 10 C 3.587345 4.096778 4.465553 2.520775 2.536728 11 H 3.417793 4.099907 4.259282 2.711594 2.518014 12 H 4.115531 4.744749 4.801069 2.802985 2.477628 13 C 4.814739 5.102901 5.800315 3.870671 4.040423 14 H 5.511325 5.751541 6.439497 4.366510 4.522891 15 H 4.750747 4.807953 5.824613 4.046062 4.482064 16 C 5.738073 6.158334 6.695353 4.946179 4.891518 17 H 6.763554 7.100702 7.746027 5.929444 5.921336 18 H 5.912664 6.505889 6.749890 5.018251 4.712740 19 C 5.573988 5.966452 6.556447 5.176250 5.188363 20 H 4.548117 4.921123 5.543598 4.335539 4.448669 21 H 6.238712 6.464396 7.280137 5.933614 6.095483 22 C 6.308795 6.872329 7.161446 6.004505 5.781955 23 H 7.366809 7.909146 8.232174 6.960785 6.717508 24 H 6.042481 6.759405 6.781486 5.641464 5.224480 25 C 6.494623 7.011570 7.298213 6.542268 6.386269 26 H 6.428132 6.774036 7.311084 6.595354 6.629345 27 H 7.593590 8.124660 8.366013 7.632350 7.421456 28 C 5.896181 6.534097 6.527011 6.160018 5.901715 29 H 6.470860 7.025165 7.055025 6.940985 6.756786 30 H 6.395895 7.164807 6.913970 6.542686 6.096948 31 C 4.442013 5.106164 5.053576 4.834829 4.644125 32 C 3.870056 4.272161 4.600936 4.535443 4.668443 33 C 3.921711 4.818409 4.298886 4.235470 3.792419 34 C 2.504937 2.881349 3.194591 3.479243 3.778822 35 H 4.639757 4.834991 5.426331 5.346555 5.604348 36 C 2.581595 3.550116 2.839180 3.120435 2.795971 37 H 4.744234 5.722655 4.970880 4.919178 4.270539 38 C 1.488244 2.284848 2.283985 2.112907 2.330878 39 H 2.703961 2.773985 3.218589 3.986675 4.434858 40 H 2.800949 3.811166 2.612125 3.445284 3.008136 6 7 8 9 10 6 H 0.000000 7 C 2.138344 0.000000 8 H 2.802188 1.122391 0.000000 9 H 2.217748 1.121640 1.805491 0.000000 10 C 3.311883 1.511895 2.176321 2.139517 0.000000 11 H 3.722866 2.158947 2.582280 3.074886 1.124646 12 H 3.386678 2.159500 3.100469 2.436680 1.121770 13 C 4.561223 2.516294 2.719454 2.789518 1.514812 14 H 4.837995 2.998275 3.366947 2.847970 2.170858 15 H 4.710107 2.589321 2.324491 2.854777 2.173334 16 C 5.783714 3.789905 3.928808 4.242709 2.487812 17 H 6.690152 4.662706 4.744073 4.937777 3.445162 18 H 5.854100 4.090941 4.478012 4.560767 2.604298 19 C 6.162970 4.179817 4.011867 4.901502 3.111198 20 H 5.365252 3.473030 3.184334 4.347249 2.686751 21 H 6.876557 4.811531 4.435586 5.443045 3.930022 22 C 7.057596 5.273436 5.228890 6.086941 4.077962 23 H 7.975750 6.123212 6.105008 6.829519 4.837187 24 H 6.684390 5.105621 5.276933 5.935118 3.816148 25 C 7.648429 5.989757 5.754201 6.930425 5.043291 26 H 7.678562 5.938622 5.500534 6.858555 5.185972 27 H 8.738527 7.073980 6.856956 7.989320 6.053572 28 C 7.281351 5.966323 5.798393 7.017845 5.183395 29 H 8.053254 6.806698 6.516556 7.880428 6.161496 30 H 7.646078 6.458185 6.464738 7.488143 5.539661 31 C 5.945982 4.828338 4.662657 5.930022 4.306801 32 C 5.597503 4.469503 4.014435 5.562118 4.328754 33 C 5.294305 4.596814 4.712271 5.682011 4.128059 34 C 4.441268 3.752386 3.315291 4.822448 4.073482 35 H 6.372324 5.099414 4.458553 6.133875 4.990715 36 C 4.097789 3.845306 3.993411 4.904090 3.841171 37 H 5.923294 5.353511 5.613777 6.386714 4.726492 38 C 3.139098 2.638490 2.585541 3.708668 3.043984 39 H 4.784575 4.386980 3.824618 5.371135 4.959046 40 H 4.230204 4.487115 4.734643 5.458052 4.624001 11 12 13 14 15 11 H 0.000000 12 H 1.804887 0.000000 13 C 2.171273 2.160475 0.000000 14 H 3.065822 2.355067 1.121443 0.000000 15 H 2.726308 3.061637 1.121972 1.804737 0.000000 16 C 2.538991 2.954106 1.513438 2.164778 2.163908 17 H 3.644135 3.806923 2.173603 2.391198 2.627313 18 H 2.512608 2.687940 2.156251 2.609676 3.080696 19 C 2.687145 3.864328 2.484882 3.438145 2.617163 20 H 2.107862 3.622537 2.495989 3.600241 2.445497 21 H 3.658007 4.759350 3.013979 3.856241 2.791099 22 C 3.364645 4.615749 3.749669 4.631686 4.084145 23 H 4.272076 5.266145 4.260586 4.968496 4.631801 24 H 3.002588 4.137396 3.824181 4.651887 4.399251 25 C 4.168958 5.718213 4.879413 5.875629 4.979075 26 H 4.416705 6.022394 4.883034 5.908785 4.726459 27 H 5.197140 6.654500 5.796637 6.724993 5.929987 28 C 4.129978 5.802199 5.453017 6.505015 5.610710 29 H 5.118203 6.844107 6.406862 7.484581 6.436461 30 H 4.460651 5.965411 5.906450 6.884927 6.249147 31 C 3.230651 4.984692 4.883691 5.966357 4.994986 32 C 3.433411 5.212038 4.839710 5.948819 4.653255 33 C 3.040260 4.559723 5.080381 6.064797 5.394328 34 C 3.358320 4.916528 4.900739 5.922570 4.688281 35 H 4.195030 5.962205 5.235723 6.347270 4.864821 36 C 2.965726 4.276881 5.051459 5.968167 5.275813 37 H 3.650220 4.948967 5.693950 6.605724 6.157638 38 C 2.458527 3.724344 4.192260 5.092091 4.204014 39 H 4.354217 5.809984 5.766337 6.753084 5.425023 40 H 3.846661 4.896019 5.948855 6.790052 6.214064 16 17 18 19 20 16 C 0.000000 17 H 1.121504 0.000000 18 H 1.121774 1.804197 0.000000 19 C 1.511900 2.171584 2.166924 0.000000 20 H 2.162345 3.044734 2.751123 1.124735 0.000000 21 H 2.165708 2.343361 3.045544 1.121850 1.805578 22 C 2.511377 3.052594 2.546460 1.510904 2.147911 23 H 2.815314 2.957177 2.799908 2.155520 3.078859 24 H 2.697105 3.418483 2.279889 2.166299 2.556456 25 C 3.849261 4.403371 4.000340 2.500226 2.664026 26 H 4.023716 4.505132 4.458424 2.524596 2.541051 27 H 4.607801 4.983073 4.676123 3.360947 3.723178 28 C 4.675888 5.460284 4.646102 3.445258 3.173402 29 H 5.661992 6.390507 5.721282 4.320404 4.002245 30 H 5.028727 5.805293 4.747656 4.015832 3.893541 31 C 4.512833 5.481012 4.537362 3.439126 2.733126 32 C 4.771617 5.710167 5.079392 3.639163 2.676983 33 C 4.897845 5.964826 4.674670 4.195626 3.477960 34 C 5.259360 6.273336 5.550324 4.452554 3.351486 35 H 5.093709 5.896656 5.565994 3.793280 2.938248 36 C 5.301890 6.416263 5.180671 4.803815 3.885608 37 H 5.360383 6.392779 4.928677 4.767401 4.236770 38 C 4.780603 5.856610 4.922789 4.382380 3.338346 39 H 6.227340 7.206044 6.583215 5.396069 4.285869 40 H 6.267235 7.387860 6.058879 5.852860 4.952621 21 22 23 24 25 21 H 0.000000 22 C 2.168356 0.000000 23 H 2.467339 1.121590 0.000000 24 H 3.100562 1.122338 1.807058 0.000000 25 C 2.801431 1.513959 2.162755 2.167501 0.000000 26 H 2.437585 2.169163 2.763485 3.040584 1.122215 27 H 3.501235 2.152220 2.272635 2.757676 1.122483 28 C 3.994928 2.561158 3.414253 2.599003 1.523309 29 H 4.671594 3.490229 4.223732 3.678285 2.138267 30 H 4.702675 2.860957 3.553958 2.527954 2.169829 31 C 4.129975 3.114781 4.186730 2.981114 2.545572 32 C 4.088725 3.809617 4.886568 3.952148 3.202333 33 C 5.088198 3.892476 4.946815 3.358662 3.693863 34 C 4.979786 4.898975 6.007567 4.870777 4.578544 35 H 3.947525 4.017166 4.989660 4.425352 3.180170 36 C 5.666811 4.908892 6.002250 4.427451 4.852763 37 H 5.722744 4.186378 5.123989 3.443405 4.041845 38 C 5.111639 4.943113 6.033272 4.688212 5.041622 39 H 5.803974 5.886461 6.982009 5.918329 5.438911 40 H 6.736799 5.897107 6.970765 5.322776 5.817498 26 27 28 29 30 26 H 0.000000 27 H 1.803694 0.000000 28 C 2.166791 2.142744 0.000000 29 H 2.433380 2.422177 1.124732 0.000000 30 H 3.094987 2.437896 1.124013 1.801813 0.000000 31 C 2.841493 3.470813 1.484235 2.123152 2.149231 32 C 2.986654 4.202372 2.529059 2.802509 3.439310 33 C 4.171093 4.555666 2.554959 3.241664 2.656646 34 C 4.385001 5.625002 3.860566 4.193941 4.595958 35 H 2.620954 4.082252 2.809053 2.788382 3.876299 36 C 5.116325 5.825290 3.857296 4.450548 4.110757 37 H 4.734348 4.720522 2.830150 3.517041 2.478773 38 C 5.045993 6.128696 4.412139 5.029323 4.930291 39 H 5.120869 6.444338 4.685160 4.820165 5.456932 40 H 6.126093 6.735113 4.697088 5.201218 4.808363 31 32 33 34 35 31 C 0.000000 32 C 1.388309 0.000000 33 C 1.416507 2.336678 0.000000 34 C 2.454926 1.495359 2.612989 0.000000 35 H 2.168551 1.074623 3.345943 2.239029 0.000000 36 C 2.456346 2.624449 1.467136 1.996758 3.683599 37 H 2.186887 3.332242 1.074725 3.664647 4.277908 38 C 2.969729 2.537111 2.570212 1.449575 3.433849 39 H 3.350444 2.244860 3.511195 1.075599 2.656887 40 H 3.368336 3.556622 2.205446 2.765718 4.582663 36 37 38 39 40 36 C 0.000000 37 H 2.217998 0.000000 38 C 1.494814 3.502016 0.000000 39 H 2.748882 4.510632 2.197278 0.000000 40 H 1.075530 2.590489 2.236830 3.228461 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): 0.6507046 0.4880045 0.3161182 Leave Link 202 at Thu Nov 12 14:12:12 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 Thu Nov 12 14:12:12 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= 550.890304499 ECS= 6.426613211 EG= 0.740555547 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.057473256 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 645.4973247651 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 Thu Nov 12 14:12:12 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 Thu Nov 12 14:12:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:12:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 14:12:13 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= 0.159020136446202 DIIS: error= 4.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.159020136446202 IErMin= 1 ErrMin= 4.67D-03 ErrMax= 4.67D-03 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 1.46D-03 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=8.36D-04 MaxDP=1.10D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.153697067995836 Delta-E= -0.005323068450 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.153697067995836 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: -0.541D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D+00 0.153D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.74D-04 MaxDP=7.87D-03 DE=-5.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.152474134977410 Delta-E= -0.001222933018 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.152474134977410 IErMin= 3 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: 0.184D+00-0.644D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D+00-0.641D+00 0.146D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=2.39D-03 DE=-1.22D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.152405433241825 Delta-E= -0.000068701736 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.152405433241825 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.285D-01 0.115D+00-0.429D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.285D-01 0.115D+00-0.428D+00 0.134D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=8.30D-04 DE=-6.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.152395826106613 Delta-E= -0.000009607135 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.152395826106613 IErMin= 5 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.604D-01-0.742D-01-0.562D+00 0.159D+01 Coeff: -0.185D-01 0.604D-01-0.742D-01-0.562D+00 0.159D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=9.03D-04 DE=-9.61D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.152390452349778 Delta-E= -0.000005373757 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.152390452349778 IErMin= 6 ErrMin= 3.96D-05 ErrMax= 3.96D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-02-0.275D-01 0.585D-01 0.119D+00-0.907D+00 0.175D+01 Coeff: 0.764D-02-0.275D-01 0.585D-01 0.119D+00-0.907D+00 0.175D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=7.88D-04 DE=-5.37D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.152387443865450 Delta-E= -0.000003008484 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.152387443865450 IErMin= 7 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.449D-02-0.164D-01 0.130D+00-0.245D+00-0.669D+00 Coeff-Com: 0.180D+01 Coeff: -0.124D-02 0.449D-02-0.164D-01 0.130D+00-0.245D+00-0.669D+00 Coeff: 0.180D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=8.02D-04 DE=-3.01D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.152385556124841 Delta-E= -0.000001887741 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.152385556124841 IErMin= 8 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.106D-01-0.250D-01 0.783D-01-0.717D-01-0.197D+00 Coeff-Com: -0.122D+00 0.133D+01 Coeff: -0.309D-02 0.106D-01-0.250D-01 0.783D-01-0.717D-01-0.197D+00 Coeff: -0.122D+00 0.133D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=4.69D-04 DE=-1.89D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.152384922897909 Delta-E= -0.000000633227 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.152384922897909 IErMin= 9 ErrMin= 8.64D-06 ErrMax= 8.64D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.690D-02-0.155D-01 0.205D-01 0.198D-01-0.438D-01 Coeff-Com: -0.192D+00-0.116D+00 0.132D+01 Coeff: -0.201D-02 0.690D-02-0.155D-01 0.205D-01 0.198D-01-0.438D-01 Coeff: -0.192D+00-0.116D+00 0.132D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=3.22D-04 DE=-6.33D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.152384725222532 Delta-E= -0.000000197675 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.152384725222532 IErMin=10 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.239D-02-0.534D-02 0.521D-02 0.661D-02-0.331D-02 Coeff-Com: 0.550D-01-0.276D+00 0.252D-01 0.119D+01 Coeff: -0.688D-03 0.239D-02-0.534D-02 0.521D-02 0.661D-02-0.331D-02 Coeff: 0.550D-01-0.276D+00 0.252D-01 0.119D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.35D-06 MaxDP=1.14D-04 DE=-1.98D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.152384692517444 Delta-E= -0.000000032705 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.152384692517444 IErMin=11 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04-0.159D-03 0.470D-03-0.322D-02 0.505D-02 0.826D-02 Coeff-Com: -0.142D-01 0.406D-01-0.116D+00-0.184D+00 0.126D+01 Coeff: 0.472D-04-0.159D-03 0.470D-03-0.322D-02 0.505D-02 0.826D-02 Coeff: -0.142D-01 0.406D-01-0.116D+00-0.184D+00 0.126D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=3.45D-05 DE=-3.27D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.152384688855591 Delta-E= -0.000000003662 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.152384688855591 IErMin=12 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-04 0.120D-03-0.259D-03 0.581D-03-0.896D-03 0.846D-03 Coeff-Com: 0.528D-02-0.122D-01 0.141D-01 0.907D-02-0.296D+00 0.128D+01 Coeff: -0.392D-04 0.120D-03-0.259D-03 0.581D-03-0.896D-03 0.846D-03 Coeff: 0.528D-02-0.122D-01 0.141D-01 0.907D-02-0.296D+00 0.128D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=7.95D-06 DE=-3.66D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.152384688519533 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.152384688519533 IErMin=13 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-05 0.172D-04-0.404D-04-0.766D-04 0.467D-03-0.276D-03 Coeff-Com: -0.153D-02 0.344D-02-0.503D-02 0.457D-03 0.561D-01-0.482D+00 Coeff-Com: 0.143D+01 Coeff: -0.397D-05 0.172D-04-0.404D-04-0.766D-04 0.467D-03-0.276D-03 Coeff: -0.153D-02 0.344D-02-0.503D-02 0.457D-03 0.561D-01-0.482D+00 Coeff: 0.143D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.22D-06 DE=-3.36D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.152384688474058 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.152384688474058 IErMin=14 ErrMin= 6.86D-08 ErrMax= 6.86D-08 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-05 0.126D-04-0.376D-04 0.153D-03-0.195D-03 0.301D-04 Coeff-Com: 0.364D-03-0.116D-02 0.982D-03 0.111D-03-0.192D-01 0.169D+00 Coeff-Com: -0.735D+00 0.159D+01 Coeff: -0.385D-05 0.126D-04-0.376D-04 0.153D-03-0.195D-03 0.301D-04 Coeff: 0.364D-03-0.116D-02 0.982D-03 0.111D-03-0.192D-01 0.169D+00 Coeff: -0.735D+00 0.159D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=1.36D-06 DE=-4.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.152384688466668 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.152384688466668 IErMin=15 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 5.15D-14 BMatP= 5.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-06-0.198D-05 0.201D-05 0.202D-05 0.742D-05-0.552D-06 Coeff-Com: -0.122D-03 0.261D-03-0.183D-03 0.201D-03 0.288D-02-0.265D-01 Coeff-Com: 0.143D+00-0.528D+00 0.141D+01 Coeff: 0.760D-06-0.198D-05 0.201D-05 0.202D-05 0.742D-05-0.552D-06 Coeff: -0.122D-03 0.261D-03-0.183D-03 0.201D-03 0.288D-02-0.265D-01 Coeff: 0.143D+00-0.528D+00 0.141D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=3.21D-07 DE=-7.39D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.152384688462007 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.51D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.152384688462007 IErMin=16 ErrMin= 6.51D-09 ErrMax= 6.51D-09 EMaxC= 1.00D-01 BMatC= 6.56D-15 BMatP= 5.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.19D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.183D-07-0.599D-07-0.403D-05 0.853D-05-0.128D-05-0.352D-05 Coeff-Com: -0.748D-05-0.131D-04-0.348D-04-0.119D-03 0.247D-02-0.103D-01 Coeff-Com: 0.583D-01-0.459D+00 0.141D+01 Coeff: 0.183D-07-0.599D-07-0.403D-05 0.853D-05-0.128D-05-0.352D-05 Coeff: -0.748D-05-0.131D-04-0.348D-04-0.119D-03 0.247D-02-0.103D-01 Coeff: 0.583D-01-0.459D+00 0.141D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=1.01D-07 DE=-4.66D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=6.52D-09 MaxDP=1.01D-07 DE=-4.66D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.152384688462 A.U. after 17 cycles Convg = 0.6524D-08 -V/T = 1.0011 KE=-1.434291984461D+02 PE=-1.088373663602D+03 EE= 5.864579219712D+02 Leave Link 502 at Thu Nov 12 14:12:13 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 Thu Nov 12 14:12:13 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 Thu Nov 12 14:12:13 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.8848342701 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 Thu Nov 12 14:12:13 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 1.875D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:12:14 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:12:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.900780074614 Leave Link 401 at Thu Nov 12 14:12:16 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 14:12:17 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 -0.000386 CU -0.000681 UV -0.000468 TOTAL -230.559628 ITN= 1 MaxIt= 64 E= -230.5580934050 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5598368774 DE=-1.74D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5601388106 DE=-3.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5601841410 DE=-4.53D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5601870563 DE=-2.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5601854072 DE= 1.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5601819277 DE= 3.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5601789668 DE= 2.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5601766817 DE= 2.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5601750774 DE= 1.60D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5601739652 DE= 1.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5601732166 DE= 7.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5601727132 DE= 5.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5601723782 DE= 3.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5601721549 DE= 2.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5601720065 DE= 1.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5601719077 DE= 9.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5601718418 DE= 6.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5601717977 DE= 4.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5601717682 DE= 2.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5601717484 DE= 1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5601717351 DE= 1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5601717261 DE= 8.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5828813827 ( 1) 0.7482262 ( 4)-0.4188761 ( 3)-0.2136905 ( 2)-0.1795746 ( 6)-0.1444333 ( 13) 0.1402545 ( 31)-0.1334270 ( 9)-0.1321538 ( 64) 0.1006128 ( 20)-0.1004036 ( 5)-0.0877854 ( 47) 0.0765812 ( 36)-0.0689340 ( 101)-0.0631945 ( 22) 0.0623079 ( 17)-0.0619641 ( 24) 0.0541338 ( 69)-0.0527311 ( 43) 0.0522281 ( 7) 0.0505235 ( 37)-0.0498704 ( 30)-0.0492729 ( 21)-0.0459627 ( 73)-0.0456407 ( 23) 0.0441942 ( 41) 0.0441099 ( 67) 0.0432728 ( 137) 0.0390302 ( 78)-0.0386029 ( 58)-0.0380872 ( 105)-0.0349337 ( 113) 0.0348214 ( 62)-0.0334972 ( 70)-0.0321330 ( 71)-0.0318418 ( 57)-0.0309828 ( 48) 0.0302676 ( 45)-0.0287109 ( 106)-0.0285888 ( 42) 0.0282917 ( 19) 0.0272019 ( 33) 0.0265838 ( 60)-0.0262234 ( 76)-0.0240452 ( 38) 0.0240354 ( 84) 0.0236678 ( 26) 0.0231886 ( 14)-0.0231641 ( 85)-0.0219031 ( 135) 0.0213208 ( ( 2) EIGENVALUE -230.5601717200 ( 4) 0.7547597 ( 1) 0.3951750 ( 6) 0.2010299 ( 20) 0.1853675 ( 3)-0.1360214 ( 2)-0.1359853 ( 13) 0.1328451 ( 47)-0.1298350 ( 37) 0.0983647 ( 9)-0.0912269 ( 22)-0.0893171 ( 5) 0.0882873 ( 31)-0.0870647 ( 24)-0.0852835 ( 7)-0.0802623 ( 58) 0.0716884 ( 137)-0.0710775 ( 21) 0.0648139 ( 113)-0.0621846 ( 71) 0.0596483 ( 64) 0.0593412 ( 70) 0.0589884 ( 17)-0.0565373 ( 36)-0.0546541 ( 106) 0.0538821 ( 76) 0.0411776 ( 19)-0.0392876 ( 30)-0.0390350 ( 26)-0.0345318 ( 23) 0.0334496 ( 45) 0.0333359 ( 101)-0.0333206 ( 41) 0.0328688 ( 69)-0.0302042 ( 43) 0.0290917 ( 99)-0.0287867 ( 32) 0.0270177 ( 48) 0.0270130 ( 67) 0.0262522 ( 107) 0.0262304 ( 28)-0.0259361 ( 42) 0.0257129 ( 78)-0.0250024 ( 39)-0.0247863 ( 66)-0.0247338 ( 166)-0.0244798 ( 72)-0.0240086 ( 125)-0.0235008 ( 57)-0.0232222 ( 154) 0.0227776 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191692D+01 2 0.412637D-02 0.116600D+01 3 0.319193D-02 -0.207273D+00 0.177870D+01 4 -0.253139D-01 -0.840197D+00 0.180004D+00 0.867310D+00 5 0.558362D-01 -0.183295D+00 0.343050D+00 -0.135531D+00 0.179259D+00 6 0.119701D-02 -0.893277D-01 -0.253732D-01 -0.102920D-01 -0.458618D-02 6 6 0.918162D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192940D+01 2 -0.412633D-02 0.162776D+01 3 -0.319189D-02 0.207273D+00 0.175951D+01 4 0.253139D-01 0.840198D+00 -0.180004D+00 0.440469D+00 5 -0.558363D-01 0.183295D+00 -0.343050D+00 0.135531D+00 0.163787D+00 6 -0.119707D-02 0.893277D-01 0.253732D-01 0.102920D-01 0.458613D-02 6 6 0.790680D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192316D+01 2 0.203916D-07 0.139688D+01 3 0.163483D-07 -0.458200D-07 0.176910D+01 4 0.710493D-08 0.173849D-06 0.334666D-07 0.653890D+00 5 -0.242535D-07 0.321421D-07 0.956413D-07 0.116864D-07 0.171523D+00 6 -0.299108D-07 -0.908308D-08 0.312839D-08 -0.612065D-09 -0.288398D-07 6 6 0.854421D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 14:17:42 2009, MaxMem= 104857600 cpu: 324.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Thu Nov 12 14:17:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu Nov 12 14:17:42 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= -0.0227097 Derivative Coupling 0.0009693412 -0.0009811717 0.0003009429 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000933433 -0.0002530300 -0.0003921491 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0081627646 -0.0199070243 0.0027256109 0.0262495474 0.0179822555 0.0116849200 -0.0066677169 0.0090886265 -0.0008994277 -0.0558952336 0.0327284244 0.0119302627 0.0035747498 0.0020144228 -0.0072533621 0.0047221876 -0.0278139743 0.0181120639 0.0014560190 0.0007302244 -0.0005073841 0.0202273863 -0.0069015434 -0.0515139258 -0.0039704387 0.0049608686 0.0108832562 0.0010780499 -0.0116480786 0.0049291921 Unscaled Gradient Difference 0.0002528219 -0.0059368183 0.0004156410 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010560490 -0.0014775351 -0.0010110614 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0288064231 -0.0831939190 -0.0261418549 0.0461683713 0.0629271393 0.0409849790 -0.1140917083 0.0170882615 -0.0310966750 -0.0689059413 0.0207831654 -0.0657178050 0.0011676488 0.0010718074 -0.0110247904 0.0819211036 0.1059546794 0.0724097205 -0.0051285668 -0.0091083162 0.0154108120 0.0226602603 -0.1031312004 0.0226925420 0.0056265434 -0.0110955981 -0.0045956074 0.0004669950 0.0061183342 -0.0123259003 Gradient of iOther State 0.0011071754 -0.0021837374 0.0000622780 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003782933 -0.0002580911 0.0022870898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0038330540 0.0324350068 0.0196543216 0.0039544043 -0.0207972599 -0.0136381302 0.0622883181 0.0020438917 0.0196576591 -0.0159353707 0.0055978876 0.0448399893 0.0027458826 0.0013166873 0.0020253802 -0.0620232143 -0.0803786039 -0.0146617572 0.0059658006 0.0065461843 -0.0094792807 0.0071233560 0.0550525153 -0.0761948246 -0.0098931395 0.0138635551 0.0123820248 0.0012120268 -0.0132380358 0.0130652500 Gradient of iVec State. 0.0013599973 -0.0081205558 0.0004779190 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006777557 -0.0017356263 0.0012760284 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0326394771 -0.0507589122 -0.0064875334 0.0501227756 0.0421298794 0.0273468488 -0.0518033902 0.0191321531 -0.0114390160 -0.0848413121 0.0263810530 -0.0208778157 0.0039135314 0.0023884947 -0.0089994103 0.0198978893 0.0255760755 0.0577479633 0.0008372338 -0.0025621318 0.0059315313 0.0297836163 -0.0480786851 -0.0535022826 -0.0042665961 0.0027679570 0.0077864175 0.0016790218 -0.0071197016 0.0007393497 The angle between DerCp and UGrDif has cos= 0.277 and it is: 1.290 rad or : 73.90 degrees. The length**2 of DerCp is:0.0107 and GrDif is:0.0757 But the length of DerCp is:0.1035 and GrDif is:0.2751 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1035) and UGrDif(L=0.2751) is 73.90 degs Angle of Force (L=0.1762) and UGrDif(L=0.2751) is 36.73 degs Angle of Force (L=0.1762) and DerCp (L=0.1035) is 40.09 degs Projected Gradient of iVec State. 0.0002865543 -0.0047122751 0.0000068665 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001527401 -0.0008785386 0.0020817030 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0126972562 0.0031646428 0.0014686123 0.0049836254 -0.0015845178 -0.0010976115 0.0014979062 0.0030524353 0.0021700596 -0.0007401098 -0.0148674572 -0.0059593584 -0.0001412870 -0.0000655783 0.0027654888 -0.0183084873 0.0101095985 0.0100282091 0.0014760480 0.0004295452 0.0001410629 0.0002789982 0.0009771651 -0.0112213613 -0.0025924966 0.0023377878 -0.0012273666 0.0004092524 0.0020371924 0.0008436956 Projected Ivec Gradient: RMS= 0.00316 MAX= 0.01831 Leave Link 1003 at Thu Nov 12 14:19:03 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.084841312 RMS 0.016081426 Leave Link 716 at Thu Nov 12 14:19:04 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 Thu Nov 12 14:19:04 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= 85.871933278 ECS= 2.150316924 EG= 0.229070928 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.251321131 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 119.5357429653 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 Thu Nov 12 14:19:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 14:19:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:19:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 14:19:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.214843479806703 DIIS: error= 4.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214843479806703 IErMin= 1 ErrMin= 4.40D-03 ErrMax= 4.40D-03 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 6.13D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.40D-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=1.68D-03 MaxDP=1.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212459399545296 Delta-E= -0.002384080261 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212459399545296 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 6.13D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.571D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D+00 0.156D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=8.27D-03 DE=-2.38D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211815010074972 Delta-E= -0.000644389470 Rises=F Damp=F DIIS: error= 4.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211815010074972 IErMin= 3 ErrMin= 4.19D-04 ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.245D+00-0.817D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.244D+00-0.814D+00 0.157D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.49D-04 MaxDP=2.92D-03 DE=-6.44D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211757951499038 Delta-E= -0.000057058576 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211757951499038 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 5.98D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.105D+00 0.368D+00-0.890D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D+00 0.368D+00-0.889D+00 0.163D+01 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=1.12D-03 DE=-5.71D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211745811740272 Delta-E= -0.000012139759 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211745811740272 IErMin= 5 ErrMin= 6.46D-05 ErrMax= 6.46D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 7.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-02-0.456D-01 0.208D+00-0.975D+00 0.180D+01 Coeff: 0.997D-02-0.456D-01 0.208D+00-0.975D+00 0.180D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=1.17D-03 DE=-1.21D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211738712876780 Delta-E= -0.000007098863 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211738712876780 IErMin= 6 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.735D-03-0.112D+00 0.103D+01-0.307D+01 0.314D+01 Coeff: 0.247D-02-0.735D-03-0.112D+00 0.103D+01-0.307D+01 0.314D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=1.74D-03 DE=-7.10D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211733049530366 Delta-E= -0.000005663346 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211733049530366 IErMin= 7 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.473D-01-0.951D-01 0.536D-01 0.398D+00-0.960D+00 Coeff-Com: 0.157D+01 Coeff: -0.136D-01 0.473D-01-0.951D-01 0.536D-01 0.398D+00-0.960D+00 Coeff: 0.157D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=6.43D-04 DE=-5.66D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211732213246719 Delta-E= -0.000000836284 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211732213246719 IErMin= 8 ErrMin= 9.46D-06 ErrMax= 9.46D-06 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.150D-02 0.590D-02-0.224D-01 0.272D-01 0.697D-01 Coeff-Com: -0.718D+00 0.164D+01 Coeff: 0.237D-03-0.150D-02 0.590D-02-0.224D-01 0.272D-01 0.697D-01 Coeff: -0.718D+00 0.164D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=2.88D-04 DE=-8.36D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211732064564515 Delta-E= -0.000000148682 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211732064564515 IErMin= 9 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 6.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-03 0.330D-02-0.741D-02 0.930D-02 0.142D-01-0.511D-01 Coeff-Com: 0.276D+00-0.889D+00 0.165D+01 Coeff: -0.925D-03 0.330D-02-0.741D-02 0.930D-02 0.142D-01-0.511D-01 Coeff: 0.276D+00-0.889D+00 0.165D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=7.25D-05 DE=-1.49D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211732051363526 Delta-E= -0.000000013201 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211732051363526 IErMin=10 ErrMin= 8.76D-07 ErrMax= 8.76D-07 EMaxC= 1.00D-01 BMatC= 7.69D-11 BMatP= 8.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.595D-03 0.128D-02-0.599D-03-0.796D-02 0.215D-01 Coeff-Com: -0.106D+00 0.342D+00-0.839D+00 0.159D+01 Coeff: 0.167D-03-0.595D-03 0.128D-02-0.599D-03-0.796D-02 0.215D-01 Coeff: -0.106D+00 0.342D+00-0.839D+00 0.159D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.51D-05 DE=-1.32D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211732050428111 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211732050428111 IErMin=11 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 7.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.419D-03-0.944D-03 0.978D-03 0.289D-02-0.966D-02 Coeff-Com: 0.490D-01-0.156D+00 0.389D+00-0.899D+00 0.162D+01 Coeff: -0.120D-03 0.419D-03-0.944D-03 0.978D-03 0.289D-02-0.966D-02 Coeff: 0.490D-01-0.156D+00 0.389D+00-0.899D+00 0.162D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.76D-07 MaxDP=3.14D-06 DE=-9.35D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211732050371950 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211732050371950 IErMin=12 ErrMin= 7.23D-08 ErrMax= 7.23D-08 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 5.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-04-0.237D-03 0.515D-03-0.480D-03-0.163D-02 0.492D-02 Coeff-Com: -0.232D-01 0.733D-01-0.183D+00 0.432D+00-0.922D+00 0.162D+01 Coeff: 0.687D-04-0.237D-03 0.515D-03-0.480D-03-0.163D-02 0.492D-02 Coeff: -0.232D-01 0.733D-01-0.183D+00 0.432D+00-0.922D+00 0.162D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=6.63D-07 DE=-5.62D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211732050368610 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211732050368610 IErMin=13 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 2.84D-14 BMatP= 3.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.123D-03-0.276D-03 0.300D-03 0.768D-03-0.254D-02 Coeff-Com: 0.124D-01-0.393D-01 0.981D-01-0.231D+00 0.500D+00-0.105D+01 Coeff-Com: 0.171D+01 Coeff: -0.355D-04 0.123D-03-0.276D-03 0.300D-03 0.768D-03-0.254D-02 Coeff: 0.124D-01-0.393D-01 0.981D-01-0.231D+00 0.500D+00-0.105D+01 Coeff: 0.171D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=2.36D-07 DE=-3.34D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211732050368411 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211732050368411 IErMin=14 ErrMin= 5.66D-09 ErrMax= 5.66D-09 EMaxC= 1.00D-01 BMatC= 2.37D-15 BMatP= 2.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.643D-04 0.141D-03-0.142D-03-0.412D-03 0.127D-02 Coeff-Com: -0.594D-02 0.189D-01-0.472D-01 0.111D+00-0.241D+00 0.527D+00 Coeff-Com: -0.107D+01 0.171D+01 Coeff: 0.187D-04-0.643D-04 0.141D-03-0.142D-03-0.412D-03 0.127D-02 Coeff: -0.594D-02 0.189D-01-0.472D-01 0.111D+00-0.241D+00 0.527D+00 Coeff: -0.107D+01 0.171D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=9.86D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.211732050368269 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.77D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.211732050368269 IErMin=15 ErrMin= 1.77D-09 ErrMax= 1.77D-09 EMaxC= 1.00D-01 BMatC= 1.56D-16 BMatP= 2.37D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.346D-04-0.762D-04 0.851D-04 0.186D-03-0.617D-03 Coeff-Com: 0.295D-02-0.936D-02 0.234D-01-0.552D-01 0.119D+00-0.263D+00 Coeff-Com: 0.555D+00-0.107D+01 0.169D+01 Coeff: -0.100D-04 0.346D-04-0.762D-04 0.851D-04 0.186D-03-0.617D-03 Coeff: 0.295D-02-0.936D-02 0.234D-01-0.552D-01 0.119D+00-0.263D+00 Coeff: 0.555D+00-0.107D+01 0.169D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.06D-09 MaxDP=3.02D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.06D-09 MaxDP=3.02D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211732050368 A.U. after 16 cycles Convg = 0.3063D-08 -V/T = 1.0043 KE=-4.939683304444D+01 PE=-1.688990239830D+02 EE= 9.897184611248D+01 Leave Link 502 at Thu Nov 12 14:19:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 14:19:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211732050368 ONIOM: gridpoint 2 method: high system: model energy: -230.560171720032 ONIOM: gridpoint 3 method: low system: real energy: 0.152384688462 ONIOM: extrapolated energy = -230.619519081938 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=0.1035) and UGrDif(L=0.2759) is 73.83 degs Angle of Force (L=0.1769) and UGrDif(L=0.2759) is 36.54 degs Angle of Force (L=0.1769) and DerCp (L=0.1035) is 40.16 degs Conical Intersection: SCoef= 0.16461105 EDif= -0.02270966 (' Scaled Projected Gradient of iVec State. ') 0.0002371986 -0.0041111897 0.0000539696 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002350945 -0.0008101849 0.0013877068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0174790313 -0.0106955864 -0.0022608438 0.0125028168 0.0086652892 0.0055781765 -0.0170875344 0.0058355500 -0.0028956240 -0.0119613125 -0.0114840335 -0.0166658009 0.0000486843 0.0001088859 0.0009700079 -0.0049636059 0.0273718290 0.0218227491 0.0006404899 -0.0010542772 0.0026515663 0.0040595293 -0.0173909040 -0.0075005986 -0.0016756462 0.0005299443 -0.0019767429 0.0004852542 0.0030346775 -0.0011645658 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:19:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237199 0.004111190 -0.000053970 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 -0.000235095 0.000810185 -0.001387707 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.017479031 0.010695586 0.002260844 32 6 -0.012502817 -0.008665289 -0.005578176 33 6 0.017087534 -0.005835550 0.002895624 34 6 0.011961312 0.011484034 0.016665801 35 1 -0.000048684 -0.000108886 -0.000970008 36 6 0.004963606 -0.027371829 -0.021822749 37 1 -0.000640490 0.001054277 -0.002651566 38 6 -0.004059529 0.017390904 0.007500599 39 1 0.001675646 -0.000529944 0.001976743 40 1 -0.000485254 -0.003034678 0.001164566 ------------------------------------------------------------------- Cartesian Forces: Max 0.027371829 RMS 0.005201640 Leave Link 716 at Thu Nov 12 14:19:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028783447 RMS 0.002870088 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 --- 0.00356 0.00522 0.00527 0.00541 0.00558 Eigenvalues --- 0.00766 0.00918 0.01078 0.01292 0.01733 Eigenvalues --- 0.01846 0.02003 0.02115 0.02175 0.02221 Eigenvalues --- 0.02725 0.03092 0.03445 0.03526 0.03691 Eigenvalues --- 0.03724 0.03824 0.04132 0.04262 0.04644 Eigenvalues --- 0.04836 0.04854 0.04943 0.04967 0.04991 Eigenvalues --- 0.05009 0.05115 0.05295 0.05612 0.06272 Eigenvalues --- 0.06685 0.07000 0.07524 0.08050 0.08054 Eigenvalues --- 0.08211 0.08368 0.08387 0.08390 0.08657 Eigenvalues --- 0.08759 0.08917 0.09572 0.09941 0.10208 Eigenvalues --- 0.11882 0.12013 0.12080 0.12177 0.12253 Eigenvalues --- 0.12399 0.12772 0.13278 0.14268 0.14777 Eigenvalues --- 0.15860 0.15916 0.15982 0.16113 0.18053 Eigenvalues --- 0.18615 0.20879 0.21804 0.21890 0.21932 Eigenvalues --- 0.21948 0.22926 0.23884 0.24638 0.29734 Eigenvalues --- 0.29830 0.29922 0.30352 0.30388 0.30574 Eigenvalues --- 0.30644 0.30659 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34391 0.35018 Eigenvalues --- 0.36481 0.36488 0.36497 0.36770 0.40165 Eigenvalues --- 0.41745 0.44824 0.68847 2.864771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 80.88 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.03552863 RMS(Int)= 0.00052175 Iteration 2 RMS(Cart)= 0.00105366 RMS(Int)= 0.00019330 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00019330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12382 0.00001 0.00000 -0.00002 -0.00002 2.12380 R2 2.12551 -0.00001 0.00000 0.00000 0.00000 2.12551 R3 2.88394 0.00007 0.00000 0.00022 0.00015 2.88409 R4 2.81237 -0.00034 0.00000 -0.01454 -0.01442 2.79795 R5 2.12077 0.00000 0.00000 0.00003 0.00003 2.12080 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12122 R7 2.86815 -0.00021 0.00000 -0.00056 -0.00047 2.86768 R8 2.12101 -0.00001 0.00000 -0.00003 -0.00003 2.12098 R9 2.11959 0.00000 0.00000 0.00001 0.00001 2.11961 R10 2.85707 -0.00024 0.00000 -0.00173 -0.00190 2.85517 R11 2.12527 0.00001 0.00000 0.00000 0.00000 2.12527 R12 2.11984 0.00001 0.00000 0.00002 0.00002 2.11986 R13 2.86258 -0.00018 0.00000 -0.00063 -0.00054 2.86204 R14 2.11922 0.00001 0.00000 0.00001 0.00001 2.11923 R15 2.12022 -0.00002 0.00000 -0.00002 -0.00002 2.12020 R16 2.85998 -0.00034 0.00000 -0.00225 -0.00240 2.85759 R17 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11933 R18 2.11984 0.00002 0.00000 0.00001 0.00001 2.11986 R19 2.85708 -0.00012 0.00000 -0.00115 -0.00113 2.85595 R20 2.12544 -0.00001 0.00000 0.00000 0.00000 2.12545 R21 2.11999 -0.00001 0.00000 0.00000 0.00000 2.11999 R22 2.85520 -0.00032 0.00000 -0.00200 -0.00221 2.85298 R23 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 R24 2.12091 0.00000 0.00000 -0.00001 -0.00001 2.12090 R25 2.86097 -0.00006 0.00000 -0.00107 -0.00106 2.85991 R26 2.12068 0.00001 0.00000 0.00002 0.00002 2.12070 R27 2.12119 0.00000 0.00000 -0.00001 -0.00001 2.12118 R28 2.87864 0.00008 0.00000 0.00032 0.00023 2.87887 R29 2.12544 0.00001 0.00000 0.00003 0.00003 2.12546 R30 2.12408 -0.00002 0.00000 -0.00003 -0.00003 2.12405 R31 2.80480 -0.00027 0.00000 0.00111 0.00122 2.80602 R32 2.62352 0.00061 0.00000 0.00197 0.00206 2.62559 R33 2.67681 -0.01920 0.00000 -0.01389 -0.01413 2.66268 R34 2.82582 -0.01626 0.00000 -0.00306 -0.00286 2.82296 R35 2.03074 0.00001 0.00000 -0.00065 -0.00065 2.03009 R36 2.77249 0.00291 0.00000 0.00424 0.00418 2.77667 R37 2.03094 -0.00051 0.00000 -0.00086 -0.00086 2.03008 R38 2.73930 0.00357 0.00000 -0.01312 -0.01310 2.72620 R39 2.03259 -0.00010 0.00000 0.00099 0.00099 2.03358 R40 2.82479 -0.02878 0.00000 -0.01274 -0.01251 2.81227 R41 2.03246 0.00013 0.00000 0.00104 0.00104 2.03350 A1 1.85381 0.00022 0.00000 -0.00243 -0.00249 1.85132 A2 1.89745 -0.00033 0.00000 0.00025 0.00015 1.89761 A3 2.11871 -0.00046 0.00000 0.00068 0.00098 2.11969 A4 1.87308 -0.00064 0.00000 -0.00339 -0.00312 1.86995 A5 2.11615 -0.00010 0.00000 -0.00572 -0.00598 2.11017 A6 1.55329 0.00135 0.00000 0.01380 0.01354 1.56683 A7 1.92039 -0.00002 0.00000 0.00291 0.00281 1.92321 A8 1.84704 -0.00032 0.00000 -0.00482 -0.00454 1.84250 A9 2.02301 0.00054 0.00000 0.00408 0.00371 2.02672 A10 1.86294 0.00008 0.00000 -0.00124 -0.00128 1.86166 A11 1.92985 -0.00031 0.00000 0.00355 0.00388 1.93373 A12 1.87139 0.00000 0.00000 -0.00564 -0.00579 1.86560 A13 1.92069 0.00015 0.00000 0.00113 0.00104 1.92173 A14 1.89467 0.00033 0.00000 -0.00219 -0.00244 1.89223 A15 1.96552 -0.00081 0.00000 0.00202 0.00259 1.96811 A16 1.86992 -0.00012 0.00000 0.00003 0.00012 1.87004 A17 1.92929 0.00043 0.00000 0.00197 0.00160 1.93089 A18 1.88048 0.00004 0.00000 -0.00325 -0.00323 1.87726 A19 1.90342 -0.00009 0.00000 0.00038 0.00031 1.90372 A20 1.90706 -0.00026 0.00000 0.00061 0.00087 1.90793 A21 1.96311 0.00059 0.00000 -0.00177 -0.00208 1.96103 A22 1.86614 0.00008 0.00000 0.00004 -0.00001 1.86613 A23 1.91661 -0.00029 0.00000 0.00061 0.00080 1.91741 A24 1.90495 -0.00005 0.00000 0.00022 0.00022 1.90517 A25 1.91933 0.00046 0.00000 0.00260 0.00250 1.92183 A26 1.92216 0.00027 0.00000 -0.00078 -0.00067 1.92149 A27 1.92820 -0.00126 0.00000 -0.00419 -0.00423 1.92397 A28 1.86953 -0.00019 0.00000 0.00086 0.00085 1.87038 A29 1.91271 0.00028 0.00000 0.00184 0.00202 1.91473 A30 1.91100 0.00048 0.00000 -0.00014 -0.00031 1.91069 A31 1.92465 0.00021 0.00000 0.00364 0.00389 1.92853 A32 1.90088 -0.00017 0.00000 -0.00127 -0.00121 1.89967 A33 1.92757 -0.00007 0.00000 -0.00496 -0.00549 1.92208 A34 1.86889 -0.00002 0.00000 0.00052 0.00044 1.86933 A35 1.92373 0.00014 0.00000 0.00361 0.00368 1.92740 A36 1.91710 -0.00009 0.00000 -0.00143 -0.00119 1.91591 A37 1.90789 0.00028 0.00000 -0.00038 -0.00042 1.90747 A38 1.91538 0.00033 0.00000 0.00153 0.00146 1.91683 A39 1.96112 -0.00106 0.00000 -0.00271 -0.00251 1.95861 A40 1.86697 -0.00015 0.00000 0.00056 0.00059 1.86757 A41 1.88972 0.00013 0.00000 -0.00104 -0.00117 1.88855 A42 1.92016 0.00052 0.00000 0.00213 0.00215 1.92230 A43 1.90305 -0.00015 0.00000 -0.00114 -0.00103 1.90201 A44 1.91686 -0.00046 0.00000 0.00067 0.00059 1.91745 A45 1.94593 0.00104 0.00000 0.00135 0.00130 1.94723 A46 1.87240 0.00016 0.00000 -0.00019 -0.00020 1.87220 A47 1.90921 -0.00028 0.00000 -0.00078 -0.00077 1.90844 A48 1.91487 -0.00034 0.00000 0.00001 0.00004 1.91491 A49 1.91725 0.00048 0.00000 0.00349 0.00367 1.92092 A50 1.89417 -0.00024 0.00000 -0.00467 -0.00468 1.88948 A51 2.00657 -0.00043 0.00000 0.00282 0.00250 2.00908 A52 1.86642 -0.00006 0.00000 -0.00084 -0.00087 1.86555 A53 1.90304 -0.00001 0.00000 0.00226 0.00225 1.90529 A54 1.87089 0.00028 0.00000 -0.00357 -0.00339 1.86750 A55 1.86288 0.00014 0.00000 -0.00391 -0.00375 1.85913 A56 1.90531 -0.00042 0.00000 -0.00140 -0.00156 1.90375 A57 2.01825 0.00049 0.00000 0.01200 0.01196 2.03021 A58 1.85877 0.00006 0.00000 -0.00214 -0.00216 1.85661 A59 1.88750 -0.00051 0.00000 -0.00598 -0.00605 1.88144 A60 1.92358 0.00021 0.00000 0.00016 0.00024 1.92382 A61 2.15291 0.00049 0.00000 0.00082 0.00084 2.15375 A62 2.15478 0.00083 0.00000 -0.00058 -0.00076 2.15402 A63 1.96929 -0.00138 0.00000 0.00306 0.00278 1.97207 A64 2.03614 -0.00356 0.00000 -0.00328 -0.00324 2.03291 A65 2.14487 0.00225 0.00000 0.00923 0.00906 2.15394 A66 2.09993 0.00126 0.00000 -0.00434 -0.00451 2.09542 A67 2.03871 -0.00164 0.00000 -0.00886 -0.00882 2.02989 A68 2.13221 0.00196 0.00000 0.01049 0.01046 2.14267 A69 2.10734 -0.00031 0.00000 -0.00195 -0.00196 2.10539 A70 2.07636 0.00402 0.00000 0.00408 0.00420 2.08056 A71 2.10808 -0.00464 0.00000 -0.01111 -0.01132 2.09677 A72 2.09836 0.00056 0.00000 0.00771 0.00750 2.10586 A73 2.10124 0.00588 0.00000 0.00867 0.00906 2.11030 A74 2.08592 -0.00211 0.00000 -0.00076 -0.00102 2.08491 A75 2.09600 -0.00380 0.00000 -0.00779 -0.00805 2.08794 A76 2.04197 0.00628 0.00000 0.05776 0.05757 2.09954 A77 2.09197 0.00008 0.00000 0.01848 0.01706 2.10903 A78 1.49025 -0.00787 0.00000 -0.00829 -0.00887 1.48138 D1 3.04446 -0.00021 0.00000 0.01817 0.01825 3.06271 D2 1.03804 -0.00012 0.00000 0.02079 0.02082 1.05886 D3 -1.03326 -0.00022 0.00000 0.02890 0.02914 -1.00412 D4 1.04628 0.00003 0.00000 0.02263 0.02268 1.06896 D5 -0.96015 0.00012 0.00000 0.02525 0.02525 -0.93489 D6 -3.03145 0.00002 0.00000 0.03337 0.03357 -2.99787 D7 -1.09256 -0.00024 0.00000 0.02436 0.02473 -1.06783 D8 -3.09898 -0.00015 0.00000 0.02699 0.02730 -3.07169 D9 1.11290 -0.00024 0.00000 0.03510 0.03562 1.14852 D10 -0.78753 -0.00286 0.00000 -0.02954 -0.02910 -0.81664 D11 -2.54782 0.00314 0.00000 -0.06968 -0.07000 -2.61781 D12 1.63572 -0.00333 0.00000 -0.04258 -0.04205 1.59367 D13 -0.12457 0.00268 0.00000 -0.08271 -0.08294 -0.20751 D14 -2.73226 -0.00324 0.00000 -0.03893 -0.03836 -2.77062 D15 1.79064 0.00277 0.00000 -0.07907 -0.07925 1.71138 D16 0.22018 -0.00023 0.00000 -0.03009 -0.02993 0.19025 D17 2.26154 -0.00009 0.00000 -0.03069 -0.03062 2.23092 D18 -1.94093 -0.00032 0.00000 -0.03495 -0.03467 -1.97560 D19 2.42087 -0.00008 0.00000 -0.01962 -0.01952 2.40136 D20 -1.82095 0.00005 0.00000 -0.02022 -0.02020 -1.84116 D21 0.25976 -0.00017 0.00000 -0.02449 -0.02426 0.23550 D22 -1.83769 -0.00015 0.00000 -0.02244 -0.02230 -1.85999 D23 0.20367 -0.00002 0.00000 -0.02303 -0.02299 0.18068 D24 2.28438 -0.00024 0.00000 -0.02730 -0.02704 2.25734 D25 0.91961 -0.00012 0.00000 0.00179 0.00189 0.92149 D26 -1.11457 -0.00001 0.00000 0.00119 0.00124 -1.11333 D27 3.05024 -0.00015 0.00000 0.00165 0.00173 3.05197 D28 -1.23673 -0.00004 0.00000 -0.00263 -0.00257 -1.23931 D29 3.01228 0.00006 0.00000 -0.00323 -0.00322 3.00906 D30 0.89390 -0.00008 0.00000 -0.00276 -0.00273 0.89117 D31 3.00856 -0.00017 0.00000 -0.00185 -0.00172 3.00684 D32 0.97438 -0.00006 0.00000 -0.00245 -0.00236 0.97202 D33 -1.14400 -0.00020 0.00000 -0.00199 -0.00187 -1.14587 D34 1.50187 0.00004 0.00000 -0.00201 -0.00182 1.50004 D35 -0.55450 -0.00017 0.00000 -0.00416 -0.00398 -0.55849 D36 -2.66777 -0.00013 0.00000 -0.00074 -0.00041 -2.66818 D37 -2.65818 0.00011 0.00000 -0.00229 -0.00228 -2.66046 D38 1.56864 -0.00010 0.00000 -0.00445 -0.00444 1.56420 D39 -0.54463 -0.00005 0.00000 -0.00102 -0.00087 -0.54549 D40 -0.61772 0.00002 0.00000 -0.00177 -0.00171 -0.61943 D41 -2.67409 -0.00019 0.00000 -0.00392 -0.00386 -2.67795 D42 1.49583 -0.00014 0.00000 -0.00050 -0.00029 1.49554 D43 -2.82131 -0.00003 0.00000 -0.02017 -0.02015 -2.84146 D44 -0.77531 -0.00003 0.00000 -0.01820 -0.01809 -0.79340 D45 1.33139 -0.00030 0.00000 -0.02385 -0.02370 1.30769 D46 -0.70383 -0.00008 0.00000 -0.01844 -0.01844 -0.72227 D47 1.34218 -0.00008 0.00000 -0.01647 -0.01638 1.32579 D48 -2.83432 -0.00035 0.00000 -0.02212 -0.02199 -2.85631 D49 1.34199 0.00013 0.00000 -0.01641 -0.01641 1.32558 D50 -2.89519 0.00013 0.00000 -0.01444 -0.01436 -2.90955 D51 -0.78850 -0.00014 0.00000 -0.02009 -0.01996 -0.80846 D52 -0.43681 0.00020 0.00000 0.01211 0.01217 -0.42464 D53 1.60565 0.00036 0.00000 0.01345 0.01348 1.61913 D54 -2.53521 0.00053 0.00000 0.01542 0.01555 -2.51967 D55 -2.56784 -0.00012 0.00000 0.00841 0.00849 -2.55935 D56 -0.52538 0.00005 0.00000 0.00975 0.00980 -0.51558 D57 1.61694 0.00021 0.00000 0.01172 0.01187 1.62881 D58 1.66017 -0.00012 0.00000 0.00647 0.00646 1.66663 D59 -2.58056 0.00004 0.00000 0.00781 0.00778 -2.57278 D60 -0.43823 0.00021 0.00000 0.00978 0.00984 -0.42839 D61 -1.16684 0.00001 0.00000 -0.00406 -0.00406 -1.17090 D62 0.88021 -0.00015 0.00000 -0.00457 -0.00456 0.87564 D63 3.00650 -0.00020 0.00000 -0.00319 -0.00323 3.00327 D64 3.00746 0.00024 0.00000 -0.00118 -0.00116 3.00629 D65 -1.22868 0.00008 0.00000 -0.00169 -0.00167 -1.23035 D66 0.89761 0.00003 0.00000 -0.00031 -0.00034 0.89728 D67 0.97279 0.00007 0.00000 -0.00244 -0.00239 0.97040 D68 3.01983 -0.00009 0.00000 -0.00295 -0.00289 3.01694 D69 -1.13706 -0.00014 0.00000 -0.00157 -0.00156 -1.13862 D70 0.41770 0.00026 0.00000 -0.00862 -0.00851 0.40919 D71 2.45265 0.00031 0.00000 -0.01035 -0.01020 2.44244 D72 -1.73620 0.00021 0.00000 -0.01649 -0.01633 -1.75253 D73 -1.68853 -0.00004 0.00000 -0.00755 -0.00753 -1.69607 D74 0.34641 0.00001 0.00000 -0.00927 -0.00923 0.33718 D75 2.44075 -0.00008 0.00000 -0.01542 -0.01535 2.42540 D76 2.54515 0.00013 0.00000 -0.00687 -0.00687 2.53828 D77 -1.70309 0.00018 0.00000 -0.00860 -0.00856 -1.71165 D78 0.39125 0.00009 0.00000 -0.01474 -0.01468 0.37657 D79 -3.13622 0.00047 0.00000 0.03900 0.03911 -3.09712 D80 -1.13365 0.00040 0.00000 0.03377 0.03389 -1.09976 D81 1.04675 0.00071 0.00000 0.04193 0.04208 1.08884 D82 0.98552 0.00016 0.00000 0.03054 0.03060 1.01612 D83 2.98809 0.00009 0.00000 0.02531 0.02539 3.01348 D84 -1.11469 0.00040 0.00000 0.03348 0.03358 -1.08111 D85 -1.02908 0.00009 0.00000 0.03226 0.03228 -0.99679 D86 0.97350 0.00002 0.00000 0.02703 0.02707 1.00057 D87 -3.12929 0.00033 0.00000 0.03520 0.03526 -3.09403 D88 1.10719 0.00073 0.00000 -0.01717 -0.01689 1.09030 D89 -2.16244 0.00001 0.00000 0.01700 0.01713 -2.14531 D90 -0.97959 0.00061 0.00000 -0.01552 -0.01532 -0.99491 D91 2.03396 -0.00011 0.00000 0.01864 0.01870 2.05266 D92 -3.00505 0.00072 0.00000 -0.00964 -0.00945 -3.01449 D93 0.00850 -0.00001 0.00000 0.02453 0.02458 0.03308 D94 3.13286 -0.00091 0.00000 0.02160 0.02146 -3.12887 D95 0.06294 -0.00004 0.00000 -0.00399 -0.00401 0.05893 D96 0.10712 -0.00039 0.00000 -0.00908 -0.00917 0.09795 D97 -2.96281 0.00048 0.00000 -0.03468 -0.03463 -2.99744 D98 3.10585 -0.00201 0.00000 -0.01909 -0.01917 3.08667 D99 -0.14157 -0.00193 0.00000 -0.02265 -0.02271 -0.16428 D100 -0.15173 -0.00256 0.00000 0.01174 0.01158 -0.14016 D101 2.88404 -0.00247 0.00000 0.00818 0.00804 2.89208 D102 0.75913 0.00275 0.00000 0.00908 0.00954 0.76868 D103 -2.41225 0.00064 0.00000 0.03580 0.03604 -2.37621 D104 -2.45217 0.00196 0.00000 0.03456 0.03470 -2.41747 D105 0.65964 -0.00015 0.00000 0.06129 0.06119 0.72083 D106 -0.63011 -0.00570 0.00000 -0.01485 -0.01494 -0.64505 D107 2.51972 -0.00244 0.00000 -0.03249 -0.03250 2.48722 D108 2.61570 -0.00593 0.00000 -0.01215 -0.01230 2.60340 D109 -0.51766 -0.00268 0.00000 -0.02980 -0.02986 -0.54751 D110 2.92466 -0.00110 0.00000 -0.03051 -0.03016 2.89450 D111 -1.24149 -0.00397 0.00000 -0.00149 -0.00157 -1.24306 D112 -0.18732 0.00108 0.00000 -0.05675 -0.05646 -0.24378 D113 1.92972 -0.00178 0.00000 -0.02773 -0.02787 1.90185 D114 -3.02268 0.00485 0.00000 0.07550 0.07561 -2.94707 D115 1.19043 0.00226 0.00000 0.00866 0.00879 1.19922 D116 0.11062 0.00158 0.00000 0.09328 0.09324 0.20386 D117 -1.95944 -0.00101 0.00000 0.02643 0.02641 -1.93304 Item Value Threshold Converged? Maximum Force 0.028783 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.214335 0.001800 NO RMS Displacement 0.035530 0.001200 NO Predicted change in Energy=-1.298068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:19:08 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 -0.467559 1.396438 1.563349 2 1 0 -0.565258 0.443300 0.975930 3 1 0 -1.498172 1.632967 1.946752 4 6 0 -0.073151 2.521193 0.610120 5 1 0 -0.048823 3.501249 1.156389 6 1 0 -0.908186 2.589677 -0.136901 7 6 0 1.206920 2.311479 -0.177457 8 1 0 1.558556 1.251341 -0.067087 9 1 0 0.984803 2.474679 -1.264711 10 6 0 2.299665 3.278394 0.214674 11 1 0 2.444647 3.236888 1.329163 12 1 0 1.977055 4.323631 -0.033912 13 6 0 3.609416 2.982588 -0.485927 14 1 0 3.632499 3.484704 -1.488420 15 1 0 3.709920 1.879681 -0.665615 16 6 0 4.771696 3.464709 0.352717 17 1 0 5.701174 3.539516 -0.270373 18 1 0 4.543230 4.496286 0.729605 19 6 0 4.993016 2.531122 1.520393 20 1 0 4.033162 1.992941 1.752931 21 1 0 5.748922 1.749403 1.244590 22 6 0 5.434809 3.265890 2.763065 23 1 0 6.458994 3.689642 2.591510 24 1 0 4.745748 4.129471 2.960684 25 6 0 5.466075 2.351433 3.968539 26 1 0 5.576741 1.284277 3.639410 27 1 0 6.376247 2.601362 4.576058 28 6 0 4.264717 2.466036 4.898299 29 1 0 4.457926 1.767181 5.758139 30 1 0 4.234001 3.502191 5.332823 31 6 0 2.945077 2.114474 4.315357 32 6 0 2.633246 0.847883 3.836874 33 6 0 1.847510 2.997706 4.290733 34 6 0 1.263933 0.669713 3.266951 35 1 0 3.303477 0.010600 3.898727 36 6 0 0.637590 2.513986 3.611693 37 1 0 1.841186 3.932137 4.820695 38 6 0 0.732309 1.678811 2.383594 39 1 0 0.685895 -0.204057 3.512798 40 1 0 -0.329479 2.760735 4.013992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123868 0.000000 3 H 1.124770 1.796701 0.000000 4 C 1.526196 2.166478 2.146209 0.000000 5 H 2.184304 3.106496 2.493143 1.122279 0.000000 6 H 2.123399 2.441911 2.367485 1.122504 1.800574 7 C 2.582941 2.821525 3.505733 1.517511 2.184396 8 H 2.604710 2.500279 3.680322 2.175684 3.023681 9 H 3.357065 3.398479 4.145737 2.153236 2.825589 10 C 3.608076 4.101835 4.486768 2.521902 2.540057 11 H 3.452975 4.121703 4.301139 2.714507 2.513391 12 H 4.134711 4.747642 4.820778 2.804801 2.489440 13 C 4.830852 5.100285 5.816086 3.869820 4.043381 14 H 5.521288 5.739714 6.446171 4.366242 4.532926 15 H 4.759531 4.799480 5.831771 4.043596 4.480774 16 C 5.761351 6.164445 6.723650 4.942572 4.887190 17 H 6.782963 7.099859 7.770531 5.929172 5.924490 18 H 5.950814 6.525643 6.795482 5.022573 4.717965 19 C 5.577386 5.962370 6.566886 5.147305 5.147212 20 H 4.544033 4.914324 5.546422 4.294982 4.392432 21 H 6.234647 6.453444 7.281961 5.907177 6.057276 22 C 6.306513 6.867435 7.169312 5.960484 5.719006 23 H 7.368380 7.904995 8.243914 6.925323 6.666840 24 H 6.049841 6.762684 6.800524 5.597633 5.161207 25 C 6.473404 6.998118 7.287287 6.480032 6.296377 26 H 6.391883 6.747260 7.282930 6.529000 6.536615 27 H 7.574030 8.111883 8.358081 7.571646 7.333857 28 C 5.887305 6.542560 6.528133 6.099886 5.803463 29 H 6.480286 7.060776 7.072466 6.899368 6.670373 30 H 6.383400 7.167442 6.915004 6.466672 5.982073 31 C 4.442432 5.125138 5.058122 4.796238 4.567895 32 C 3.883918 4.310350 4.610590 4.531721 4.628050 33 C 3.919467 4.830565 4.307011 4.178865 3.697803 34 C 2.535439 2.940405 3.209362 3.503502 3.767678 35 H 4.647068 4.867964 5.431216 5.340377 5.562640 36 C 2.581855 3.561156 2.847754 3.084581 2.733929 37 H 4.729732 5.722340 4.969611 4.835740 4.145472 38 C 1.480614 2.278527 2.273319 2.122165 2.331840 39 H 2.773516 2.901751 3.255351 4.053231 4.452164 40 H 2.808206 3.828305 2.628914 3.421904 2.965304 6 7 8 9 10 6 H 0.000000 7 C 2.133708 0.000000 8 H 2.807282 1.122373 0.000000 9 H 2.206488 1.121647 1.805562 0.000000 10 C 3.299734 1.510889 2.176598 2.136212 0.000000 11 H 3.716143 2.158299 2.584003 3.072506 1.124646 12 H 3.367762 2.159276 3.100841 2.432706 1.121781 13 C 4.548069 2.513470 2.716371 2.784434 1.514527 14 H 4.821359 2.996418 3.362936 2.842621 2.172450 15 H 4.702184 2.586457 2.319788 2.852929 2.172585 16 C 5.767709 3.784000 3.924220 4.235185 2.482882 17 H 6.678596 4.659939 4.736915 4.936268 3.445826 18 H 5.839857 4.089879 4.480253 4.552647 2.604227 19 C 6.129783 4.155173 3.994178 4.881164 3.085038 20 H 5.323953 3.437369 3.160081 4.316333 2.650214 21 H 6.850669 4.792487 4.419019 5.433180 3.910999 22 C 7.007186 5.237616 5.205143 6.054052 4.040245 23 H 7.932811 6.095145 6.085043 6.805391 4.808169 24 H 6.628195 5.067182 5.254449 5.893811 3.774682 25 C 7.585684 5.944012 5.724089 6.890856 4.997691 26 H 7.617012 5.892280 5.466720 6.823002 5.142426 27 H 8.676122 7.028647 6.825797 7.949736 6.008208 28 C 7.219934 5.927673 5.783931 6.981447 5.143704 29 H 8.013935 6.789447 6.527304 7.866610 6.137740 30 H 7.562583 6.398766 6.432991 7.425667 5.476056 31 C 5.907288 4.821346 4.676885 5.925334 4.311249 32 C 5.600579 4.504595 4.069233 5.602679 4.374814 33 C 5.231089 4.565740 4.703603 5.646307 4.110655 34 C 4.471082 3.816097 3.397191 4.885876 4.146608 35 H 6.377777 5.128827 4.506869 6.173251 5.025770 36 C 4.055504 3.837030 3.996983 4.888908 3.858309 37 H 5.825719 5.292480 5.581842 6.315832 4.674720 38 C 3.142260 2.680393 2.621308 3.742632 3.117609 39 H 4.864808 4.496373 3.961729 5.485396 5.060567 40 H 4.194530 4.486714 4.743222 5.447373 4.649214 11 12 13 14 15 11 H 0.000000 12 H 1.804890 0.000000 13 C 2.171614 2.160398 0.000000 14 H 3.067764 2.357942 1.121448 0.000000 15 H 2.724347 3.061824 1.121959 1.805298 0.000000 16 C 2.533872 2.949109 1.512170 2.165168 2.162564 17 H 3.640751 3.813110 2.175335 2.401261 2.622282 18 H 2.519842 2.682912 2.154254 2.602376 3.080206 19 C 2.651199 3.837313 2.478607 3.437045 2.617125 20 H 2.061641 3.585038 2.484240 3.590577 2.442678 21 H 3.624637 4.742172 3.015447 3.867797 2.797031 22 C 3.316321 4.571428 3.737415 4.622913 4.080768 23 H 4.232433 5.232834 4.253309 4.967585 4.630576 24 H 2.958653 4.083008 3.806011 4.631368 4.391417 25 C 4.108450 5.664136 4.867012 5.867257 4.978154 26 H 4.354302 5.974002 4.875760 5.909027 4.729986 27 H 5.138453 6.600827 5.781382 6.714636 5.924969 28 C 4.079901 5.745498 5.448498 6.498273 5.622166 29 H 5.082239 6.799853 6.417596 7.492918 6.468136 30 H 4.393344 5.879661 5.875198 6.847734 6.236062 31 C 3.229179 4.973286 4.924154 6.002824 5.044818 32 C 3.468650 5.243510 4.918993 6.025785 4.743021 33 C 3.030623 4.525197 5.091270 6.068110 5.411464 34 C 3.426295 4.975476 4.993474 6.012307 4.786644 35 H 4.212977 5.985589 5.305799 6.418645 4.948927 36 C 2.999664 4.284789 5.083486 5.993573 5.304424 37 H 3.610863 4.872261 5.673493 6.573730 6.148524 38 C 2.543920 3.793257 4.267521 5.163802 4.266637 39 H 4.438645 5.894591 5.889948 6.877617 5.562897 40 H 3.889833 4.914089 5.984429 6.818940 6.244336 16 17 18 19 20 16 C 0.000000 17 H 1.121502 0.000000 18 H 1.121781 1.804494 0.000000 19 C 1.511302 2.173750 2.165531 0.000000 20 H 2.161512 3.044326 2.752109 1.124737 0.000000 21 H 2.166260 2.345613 3.043726 1.121849 1.805977 22 C 2.507793 3.057379 2.538454 1.509734 2.146016 23 H 2.812430 2.964322 2.790612 2.153730 3.076796 24 H 2.691482 3.420616 2.270084 2.165710 2.555623 25 C 3.846520 4.408536 3.992835 2.499899 2.662833 26 H 4.025510 4.515307 4.455571 2.526973 2.538434 27 H 4.599626 4.982344 4.663249 3.354899 3.718907 28 C 4.681526 5.470917 4.645158 3.456140 3.189166 29 H 5.674384 6.405450 5.722014 4.339172 4.033991 30 H 5.009190 5.792219 4.719478 4.006707 3.890219 31 C 4.567514 5.536762 4.591812 3.489910 2.786526 32 C 4.853875 5.790212 5.158877 3.710511 2.759301 33 C 4.927162 5.995663 4.711081 4.217427 3.496722 34 C 5.348754 6.359052 5.642214 4.519001 3.422254 35 H 5.163402 5.965199 5.630426 3.855392 3.011072 36 C 5.349358 6.462355 5.243088 4.831518 3.905943 37 H 5.363693 6.400987 4.935213 4.773769 4.239861 38 C 4.861125 5.932570 5.019658 4.430031 3.375210 39 H 6.335592 7.312985 6.687183 5.477424 4.373571 40 H 6.318425 7.438485 6.127204 5.882152 4.973383 21 22 23 24 25 21 H 0.000000 22 C 2.168909 0.000000 23 H 2.466358 1.121584 0.000000 24 H 3.100978 1.122333 1.806918 0.000000 25 C 2.803987 1.513399 2.161689 2.167040 0.000000 26 H 2.445639 2.171386 2.768076 3.040782 1.122228 27 H 3.495433 2.148219 2.264869 2.757368 1.122478 28 C 4.008243 2.562832 3.410768 2.598607 1.523433 29 H 4.694583 3.488681 4.210424 3.672739 2.135505 30 H 4.699032 2.846302 3.535609 2.506474 2.168760 31 C 4.174258 3.151846 4.219054 3.022874 2.555751 32 C 4.152121 3.853385 4.925736 3.999899 3.209816 33 C 5.104729 3.908249 4.963055 3.383741 3.689917 34 C 5.036944 4.938648 6.046888 4.918004 4.580219 35 H 4.006005 4.053297 5.020105 4.463762 3.187664 36 C 5.684494 4.929385 6.025918 4.462126 4.844381 37 H 5.729158 4.194265 5.133442 3.454716 4.045320 38 C 5.144776 4.977582 6.073022 4.737770 5.037163 39 H 5.881752 5.929149 7.024125 5.963782 5.439517 40 H 6.755689 5.920052 6.997834 5.361047 5.810166 26 27 28 29 30 26 H 0.000000 27 H 1.803117 0.000000 28 C 2.168586 2.140260 0.000000 29 H 2.444168 2.402734 1.124745 0.000000 30 H 3.096731 2.444055 1.123998 1.800359 0.000000 31 C 2.841089 3.475335 1.484879 2.119185 2.149959 32 C 2.982213 4.198945 2.531153 2.804607 3.441748 33 C 4.155385 4.554993 2.548469 3.237551 2.652508 34 C 4.372268 5.619679 3.859116 4.196670 4.594787 35 H 2.618631 4.075873 2.819981 2.806376 3.887636 36 C 5.090006 5.819778 3.848857 4.445212 4.107677 37 H 4.728739 4.732610 2.833545 3.523232 2.484491 38 C 5.020085 6.124707 4.406968 5.027483 4.927932 39 H 5.113857 6.432806 4.675144 4.812021 5.444063 40 H 6.099481 6.731128 4.687801 5.191188 4.807746 31 32 33 34 35 31 C 0.000000 32 C 1.389401 0.000000 33 C 1.409027 2.333475 0.000000 34 C 2.452088 1.493846 2.609261 0.000000 35 H 2.174469 1.074280 3.346088 2.234572 0.000000 36 C 2.445250 2.609454 1.469349 1.978002 3.668280 37 H 2.185828 3.332849 1.074272 3.659337 4.285647 38 C 2.969487 2.532988 2.573001 1.442644 3.418985 39 H 3.335204 2.236913 3.493682 1.076123 2.654571 40 H 3.351297 3.531022 2.207265 2.733021 4.557948 36 37 38 39 40 36 C 0.000000 37 H 2.218441 0.000000 38 C 1.488192 3.499506 0.000000 39 H 2.720270 4.489252 2.196007 0.000000 40 H 1.076082 2.595137 2.226241 3.173668 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): 0.6395839 0.4920909 0.3152065 Leave Link 202 at Thu Nov 12 14:19:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 14:19:09 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= 550.389962421 ECS= 6.445090131 EG= 0.740856797 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.575909348 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 645.0157608568 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 Thu Nov 12 14:19:09 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 14:19:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:19:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 14:19:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.158297691059374 DIIS: error= 4.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.158297691059374 IErMin= 1 ErrMin= 4.37D-03 ErrMax= 4.37D-03 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.39D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.37D-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=8.17D-04 MaxDP=9.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.153211287363320 Delta-E= -0.005086403696 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.153211287363320 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.39D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.550D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.66D-04 MaxDP=6.57D-03 DE=-5.09D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.152031821084734 Delta-E= -0.001179466279 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.152031821084734 IErMin= 3 ErrMin= 3.76D-04 ErrMax= 3.76D-04 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: 0.193D+00-0.661D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.192D+00-0.658D+00 0.147D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.87D-03 DE=-1.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.151973410239066 Delta-E= -0.000058410846 Rises=F Damp=F DIIS: error= 9.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.151973410239066 IErMin= 4 ErrMin= 9.50D-05 ErrMax= 9.50D-05 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 7.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-01 0.137D+00-0.454D+00 0.135D+01 Coeff: -0.359D-01 0.137D+00-0.454D+00 0.135D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=6.46D-04 DE=-5.84D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.151968434263267 Delta-E= -0.000004975976 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.151968434263267 IErMin= 5 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.387D-01-0.350D-01-0.504D+00 0.151D+01 Coeff: -0.124D-01 0.387D-01-0.350D-01-0.504D+00 0.151D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=4.05D-04 DE=-4.98D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.151966896343311 Delta-E= -0.000001537920 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.151966896343311 IErMin= 6 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-02-0.319D-01 0.560D-01 0.167D+00-0.908D+00 0.171D+01 Coeff: 0.954D-02-0.319D-01 0.560D-01 0.167D+00-0.908D+00 0.171D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=2.96D-04 DE=-1.54D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.151966296039859 Delta-E= -0.000000600303 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.151966296039859 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.572D-02-0.148D-01 0.376D-01 0.247D-01-0.741D+00 Coeff-Com: 0.169D+01 Coeff: -0.163D-02 0.572D-02-0.148D-01 0.376D-01 0.247D-01-0.741D+00 Coeff: 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.68D-04 DE=-6.00D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.151965945988764 Delta-E= -0.000000350051 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.151965945988764 IErMin= 8 ErrMin= 9.78D-06 ErrMax= 9.78D-06 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.498D-02-0.127D-01 0.304D-01-0.359D-02-0.129D+00 Coeff-Com: -0.481D+00 0.159D+01 Coeff: -0.144D-02 0.498D-02-0.127D-01 0.304D-01-0.359D-02-0.129D+00 Coeff: -0.481D+00 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.34D-04 DE=-3.50D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.151965746567385 Delta-E= -0.000000199421 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.151965746567385 IErMin= 9 ErrMin= 6.45D-06 ErrMax= 6.45D-06 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 8.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.369D-02-0.931D-02 0.164D-01 0.461D-02 0.867D-02 Coeff-Com: -0.246D+00-0.221D+00 0.144D+01 Coeff: -0.106D-02 0.369D-02-0.931D-02 0.164D-01 0.461D-02 0.867D-02 Coeff: -0.246D+00-0.221D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.80D-04 DE=-1.99D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.151965654886681 Delta-E= -0.000000091681 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.151965654886681 IErMin=10 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-03 0.126D-02-0.323D-02 0.963D-02-0.165D-01 0.558D-01 Coeff-Com: -0.456D-02-0.341D+00-0.591D-01 0.136D+01 Coeff: -0.379D-03 0.126D-02-0.323D-02 0.963D-02-0.165D-01 0.558D-01 Coeff: -0.456D-02-0.341D+00-0.591D-01 0.136D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.92D-06 MaxDP=1.23D-04 DE=-9.17D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.151965622628950 Delta-E= -0.000000032258 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.151965622628950 IErMin=11 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.760D-03-0.102D-02-0.121D-02 0.528D-02 0.633D-02 Coeff-Com: 0.137D-01 0.627D-02-0.284D+00 0.217D-01 0.123D+01 Coeff: -0.259D-03 0.760D-03-0.102D-02-0.121D-02 0.528D-02 0.633D-02 Coeff: 0.137D-01 0.627D-02-0.284D+00 0.217D-01 0.123D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=6.07D-05 DE=-3.23D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.151965615990434 Delta-E= -0.000000006639 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.151965615990434 IErMin=12 ErrMin= 7.78D-07 ErrMax= 7.78D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.478D-04-0.203D-04 0.143D-02-0.410D-02 0.321D-02 Coeff-Com: 0.118D-01-0.412D-02 0.221D-01-0.175D+00-0.497D-01 0.119D+01 Coeff: 0.198D-04-0.478D-04-0.203D-04 0.143D-02-0.410D-02 0.321D-02 Coeff: 0.118D-01-0.412D-02 0.221D-01-0.175D+00-0.497D-01 0.119D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.93D-05 DE=-6.64D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.151965615313884 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.151965615313884 IErMin=13 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-05-0.316D-04 0.173D-03-0.795D-03 0.130D-02-0.287D-02 Coeff-Com: 0.292D-02 0.502D-02-0.283D-02 0.285D-01-0.500D-01-0.211D+00 Coeff-Com: 0.123D+01 Coeff: 0.323D-05-0.316D-04 0.173D-03-0.795D-03 0.130D-02-0.287D-02 Coeff: 0.292D-02 0.502D-02-0.283D-02 0.285D-01-0.500D-01-0.211D+00 Coeff: 0.123D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.04D-06 DE=-6.77D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.151965615261588 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.151965615261588 IErMin=14 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 9.03D-13 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-05-0.150D-04-0.149D-04 0.427D-03-0.112D-02 0.918D-03 Coeff-Com: -0.294D-03 0.131D-03 0.213D-02-0.488D-02 0.117D-01 0.315D-01 Coeff-Com: -0.393D+00 0.135D+01 Coeff: 0.653D-05-0.150D-04-0.149D-04 0.427D-03-0.112D-02 0.918D-03 Coeff: -0.294D-03 0.131D-03 0.213D-02-0.488D-02 0.117D-01 0.315D-01 Coeff: -0.393D+00 0.135D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=1.37D-06 DE=-5.23D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.151965615255790 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.151965615255790 IErMin=15 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 9.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.670D-05-0.612D-05-0.649D-04 0.216D-03-0.146D-03 Coeff-Com: -0.197D-03 0.175D-04 0.215D-03 0.336D-03-0.357D-02-0.598D-02 Coeff-Com: 0.838D-01-0.515D+00 0.144D+01 Coeff: -0.264D-05 0.670D-05-0.612D-05-0.649D-04 0.216D-03-0.146D-03 Coeff: -0.197D-03 0.175D-04 0.215D-03 0.336D-03-0.357D-02-0.598D-02 Coeff: 0.838D-01-0.515D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=3.50D-07 DE=-5.80D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.151965615253062 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.151965615253062 IErMin=16 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 1.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-06 0.271D-05-0.768D-05 0.209D-04-0.183D-04-0.787D-05 Coeff-Com: 0.509D-05-0.363D-04-0.132D-03 0.234D-04 0.421D-03-0.132D-03 Coeff-Com: -0.304D-02 0.625D-01-0.480D+00 0.142D+01 Coeff: -0.689D-06 0.271D-05-0.768D-05 0.209D-04-0.183D-04-0.787D-05 Coeff: 0.509D-05-0.363D-04-0.132D-03 0.234D-04 0.421D-03-0.132D-03 Coeff: -0.304D-02 0.625D-01-0.480D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=1.97D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=8.68D-09 MaxDP=1.97D-07 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.151965615253 A.U. after 17 cycles Convg = 0.8679D-08 -V/T = 1.0011 KE=-1.434373921394D+02 PE=-1.087365581610D+03 EE= 5.859391785078D+02 Leave Link 502 at Thu Nov 12 14:19:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 14:19:10 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 14:19:11 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.3261967143 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 Thu Nov 12 14:19:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.830D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:19:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:19:11 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= -230.900050234385 Leave Link 401 at Thu Nov 12 14:19:12 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 Thu Nov 12 14:19:14 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000385 CU -0.000540 UV -0.000465 TOTAL -230.558612 ITN= 1 MaxIt= 64 E= -230.5572222662 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5588319759 DE=-1.61D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5590614480 DE=-2.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5590927678 DE=-3.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5590920951 DE= 6.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5590859789 DE= 6.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5590801927 DE= 5.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5590759352 DE= 4.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5590729807 DE= 2.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5590710261 DE= 1.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5590697415 DE= 1.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5590689087 DE= 8.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5590683678 DE= 5.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5590680175 DE= 3.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5590677897 DE= 2.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5590676414 DE= 1.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5590675445 DE= 9.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5590674808 DE= 6.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5590674389 DE= 4.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5590674111 DE= 2.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5590673927 DE= 1.84D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5590673804 DE= 1.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5590673722 DE= 8.24D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5792288304 ( 1) 0.6773787 ( 4) 0.5318020 ( 3)-0.1902718 ( 6)-0.1727850 ( 2) 0.1624310 ( 20) 0.1300935 ( 13)-0.1196283 ( 9)-0.1168998 ( 31)-0.1161057 ( 47)-0.0975659 ( 5)-0.0942188 ( 64) 0.0898133 ( 22) 0.0742297 ( 37) 0.0657361 ( 24)-0.0637464 ( 7)-0.0604222 ( 101)-0.0570170 ( 36) 0.0569068 ( 21) 0.0541701 ( 17) 0.0504884 ( 58) 0.0504829 ( 137)-0.0500807 ( 69)-0.0486274 ( 43) 0.0480252 ( 113)-0.0437941 ( 30) 0.0432813 ( 73)-0.0418259 ( 71) 0.0403858 ( 70) 0.0400673 ( 23) 0.0391452 ( 67) 0.0382170 ( 41)-0.0376927 ( 106) 0.0363782 ( 78)-0.0344317 ( 45)-0.0313011 ( 105)-0.0309587 ( 19) 0.0304431 ( 76) 0.0291457 ( 62) 0.0289736 ( 26)-0.0280886 ( 57) 0.0280428 ( 48)-0.0265834 ( 32)-0.0262125 ( 33)-0.0258657 ( 60)-0.0235586 ( 42)-0.0232250 ( 14)-0.0229576 ( 38) 0.0227412 ( 66) 0.0220225 ( 99)-0.0208814 ( ( 2) EIGENVALUE -230.5590673666 ( 4) 0.6823871 ( 1)-0.5051086 ( 6)-0.1806413 ( 3) 0.1673207 ( 20) 0.1671785 ( 2)-0.1643759 ( 13) 0.1507531 ( 47)-0.1151421 ( 9) 0.1135761 ( 31) 0.1042699 ( 37) 0.0903341 ( 22) 0.0783028 ( 24)-0.0736239 ( 64)-0.0723895 ( 5)-0.0678242 ( 7)-0.0676594 ( 137)-0.0645810 ( 58) 0.0645587 ( 36)-0.0643789 ( 17)-0.0637145 ( 113)-0.0562834 ( 21) 0.0544932 ( 71) 0.0540492 ( 70) 0.0524642 ( 30)-0.0489305 ( 106) 0.0472104 ( 101) 0.0421784 ( 41) 0.0406991 ( 23)-0.0401835 ( 69) 0.0392654 ( 43)-0.0375837 ( 76) 0.0365170 ( 19) 0.0322995 ( 67)-0.0314983 ( 48) 0.0308599 ( 78) 0.0298845 ( 42) 0.0296376 ( 26)-0.0294709 ( 73) 0.0284850 ( 45)-0.0284236 ( 57)-0.0281771 ( 105) 0.0266010 ( 32)-0.0258256 ( 99)-0.0250642 ( 107) 0.0236545 ( 28)-0.0230726 ( 66) 0.0227023 ( 84) 0.0226081 ( 88)-0.0220842 ( 62)-0.0219965 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192088D+01 2 0.742149D-03 0.128218D+01 3 0.242755D-02 -0.230856D+00 0.176613D+01 4 0.468617D-02 0.955732D+00 -0.663078D-01 0.763942D+00 5 0.571630D-01 -0.764679D-01 0.346304D+00 0.153223D+00 0.179145D+00 6 0.153937D-02 -0.981073D-01 -0.594802D-02 0.214000D-03 -0.376913D-02 6 6 0.877143D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192759D+01 2 -0.742141D-03 0.150865D+01 3 -0.242751D-02 0.230856D+00 0.177353D+01 4 -0.468618D-02 -0.955732D+00 0.663077D-01 0.550156D+00 5 -0.571631D-01 0.764680D-01 -0.346304D+00 -0.153223D+00 0.158358D+00 6 -0.153943D-02 0.981072D-01 0.594802D-02 -0.213996D-03 0.376912D-02 6 6 0.817103D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192424D+01 2 0.437571D-08 0.139542D+01 3 0.192107D-07 -0.409216D-07 0.176983D+01 4 -0.894492D-08 -0.103190D-06 -0.315278D-07 0.657049D+00 5 -0.261338D-07 0.499520D-07 0.435133D-07 -0.180676D-07 0.168751D+00 6 -0.283471D-07 -0.136363D-07 0.198563D-08 0.186781D-08 -0.961390D-08 6 6 0.847123D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 14:24:40 2009, MaxMem= 104857600 cpu: 325.2 (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 Thu Nov 12 14:24:40 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 Thu Nov 12 14:24:40 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= -0.0201615 Derivative Coupling -0.0013748508 -0.0002395150 0.0002891688 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000659359 0.0000103196 0.0002011496 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0028676908 0.0056171726 -0.0075239553 -0.0178123724 -0.0067352112 -0.0036089322 -0.0111734139 -0.0063023092 -0.0033511377 0.0430070030 -0.0294932183 -0.0212786699 -0.0034158883 -0.0018678457 0.0054012949 0.0082004264 0.0439741957 -0.0073763973 -0.0024135269 -0.0020985184 0.0030427605 -0.0154633012 -0.0077254350 0.0526210859 0.0045922228 -0.0072333545 -0.0112919595 -0.0013445438 0.0120937195 -0.0071244078 Unscaled Gradient Difference 0.0004215115 -0.0056402380 0.0004937587 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010367756 -0.0014791679 -0.0011974043 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0320395883 -0.0910786288 -0.0202764999 0.0582287863 0.0716710315 0.0426857939 -0.1103638994 0.0216528336 -0.0291133725 -0.0988332925 0.0361715637 -0.0535723221 0.0032293900 0.0021710734 -0.0154726461 0.0804791071 0.0849417172 0.0734755133 -0.0040271580 -0.0078534461 0.0149555406 0.0338247818 -0.1010592783 -0.0054749504 0.0027624516 -0.0078582531 0.0020309452 0.0012019577 -0.0016392072 -0.0085343565 Gradient of iOther State 0.0042088723 0.0019722942 -0.0003377165 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001290302 0.0003693922 0.0019545999 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041018850 0.0388850156 0.0179298011 -0.0037352438 -0.0270941688 -0.0147191941 0.0652523030 -0.0008695320 0.0189981823 0.0022851207 0.0034625080 0.0353105486 0.0014100300 0.0006277091 0.0032622003 -0.0590397824 -0.0718965033 -0.0183473455 0.0050191385 0.0058021031 -0.0096386032 -0.0042059989 0.0457061281 -0.0560553114 -0.0078954002 0.0129439821 0.0100244179 0.0009318760 -0.0099089283 0.0116184206 Gradient of iVec State. 0.0046303837 -0.0036679438 0.0001560423 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009077455 -0.0011097757 0.0007571957 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0279377033 -0.0521936132 -0.0023466988 0.0544935426 0.0445768627 0.0279665998 -0.0451115963 0.0207833016 -0.0101151902 -0.0965481718 0.0396340717 -0.0182617736 0.0046394201 0.0027987825 -0.0122104458 0.0214393247 0.0130452138 0.0551281678 0.0009919805 -0.0020513431 0.0053169374 0.0296187829 -0.0553531502 -0.0615302619 -0.0051329486 0.0050857290 0.0120553631 0.0021338336 -0.0115481355 0.0030840642 The angle between DerCp and UGrDif has cos=-0.045 and it is: 1.616 rad or : 92.58 degrees. The length**2 of DerCp is:0.0094 and GrDif is:0.0787 But the length of DerCp is:0.0970 and GrDif is:0.2806 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0970) and UGrDif(L=0.2806) is 92.58 degs Angle of Force (L=0.1872) and UGrDif(L=0.2806) is 30.96 degs Angle of Force (L=0.1872) and DerCp (L=0.0970) is 121.97 degs Projected Gradient of iVec State. 0.0030905212 -0.0007523376 0.0001553749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003926008 -0.0002757335 0.0016153607 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0073621064 0.0038904714 0.0018105287 0.0051391650 -0.0017538114 0.0007549723 0.0057816657 0.0027355172 0.0029270240 -0.0006532253 -0.0085164310 -0.0086065828 -0.0004024080 -0.0001839415 0.0015382851 -0.0156229271 0.0074519749 0.0071833687 0.0009451904 0.0003330157 -0.0001287152 -0.0039070904 -0.0063720143 -0.0085325384 -0.0023134430 0.0025988830 0.0002055440 0.0001878444 0.0008444071 0.0010773780 Projected Ivec Gradient: RMS= 0.00260 MAX= 0.01562 Leave Link 1003 at Thu Nov 12 14:26:01 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.096548172 RMS 0.017086733 Leave Link 716 at Thu Nov 12 14:26:01 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 14:26:02 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= 86.002578118 ECS= 2.166902246 EG= 0.229281148 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.398761512 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 119.6831833467 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 Thu Nov 12 14:26:04 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 Thu Nov 12 14:26:04 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:26:04 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 Thu Nov 12 14:26:05 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= 0.216240777768434 DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.216240777768434 IErMin= 1 ErrMin= 3.67D-03 ErrMax= 3.67D-03 EMaxC= 1.00D-01 BMatC= 5.29D-04 BMatP= 5.29D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.60D-03 MaxDP=8.74D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214122536427396 Delta-E= -0.002118241341 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214122536427396 IErMin= 2 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 9.45D-05 BMatP= 5.29D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: -0.593D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.583D+00 0.158D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=6.54D-03 DE=-2.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213534681768920 Delta-E= -0.000587854658 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213534681768920 IErMin= 3 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 9.45D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: 0.252D+00-0.821D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.251D+00-0.818D+00 0.157D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=2.21D-03 DE=-5.88D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213492263329982 Delta-E= -0.000042418439 Rises=F Damp=F DIIS: error= 9.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213492263329982 IErMin= 4 ErrMin= 9.96D-05 ErrMax= 9.96D-05 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.313D+00-0.760D+00 0.154D+01 Coeff: -0.909D-01 0.313D+00-0.760D+00 0.154D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=7.04D-04 DE=-4.24D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213487381346354 Delta-E= -0.000004881984 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213487381346354 IErMin= 5 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-02-0.373D-01 0.149D+00-0.720D+00 0.160D+01 Coeff: 0.918D-02-0.373D-01 0.149D+00-0.720D+00 0.160D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.50D-05 MaxDP=4.90D-04 DE=-4.88D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213485407543971 Delta-E= -0.000001973802 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213485407543971 IErMin= 6 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.893D-02-0.947D-01 0.780D+00-0.252D+01 0.283D+01 Coeff: -0.111D-02 0.893D-02-0.947D-01 0.780D+00-0.252D+01 0.283D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=7.15D-04 DE=-1.97D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213483781593581 Delta-E= -0.000001625950 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213483781593581 IErMin= 7 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-02 0.243D-01-0.227D-01-0.245D+00 0.124D+01-0.212D+01 Coeff-Com: 0.213D+01 Coeff: -0.783D-02 0.243D-01-0.227D-01-0.245D+00 0.124D+01-0.212D+01 Coeff: 0.213D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=8.61D-05 MaxDP=5.15D-04 DE=-1.63D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213483185254958 Delta-E= -0.000000596339 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213483185254958 IErMin= 8 ErrMin= 8.68D-06 ErrMax= 8.68D-06 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.802D-02-0.173D-01 0.544D-01-0.181D+00 0.422D+00 Coeff-Com: -0.111D+01 0.183D+01 Coeff: -0.244D-02 0.802D-02-0.173D-01 0.544D-01-0.181D+00 0.422D+00 Coeff: -0.111D+01 0.183D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=2.95D-04 DE=-5.96D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213483033346890 Delta-E= -0.000000151908 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213483033346890 IErMin= 9 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 8.08D-10 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-04 0.281D-03-0.902D-03-0.541D-02 0.397D-01-0.797D-01 Coeff-Com: 0.220D+00-0.774D+00 0.160D+01 Coeff: -0.930D-04 0.281D-03-0.902D-03-0.541D-02 0.397D-01-0.797D-01 Coeff: 0.220D+00-0.774D+00 0.160D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.11D-04 DE=-1.52D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213483013756232 Delta-E= -0.000000019591 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213483013756232 IErMin=10 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 9.05D-11 BMatP= 8.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.106D-02-0.237D-02 0.941D-02-0.340D-01 0.577D-01 Coeff-Com: -0.805D-01 0.200D+00-0.621D+00 0.147D+01 Coeff: -0.330D-03 0.106D-02-0.237D-02 0.941D-02-0.340D-01 0.577D-01 Coeff: -0.805D-01 0.200D+00-0.621D+00 0.147D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=2.20D-05 DE=-1.96D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213483012546334 Delta-E= -0.000000001210 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213483012546334 IErMin=11 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 9.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-04-0.198D-03 0.440D-03-0.307D-02 0.149D-01-0.280D-01 Coeff-Com: 0.384D-01-0.781D-01 0.221D+00-0.712D+00 0.155D+01 Coeff: 0.689D-04-0.198D-03 0.440D-03-0.307D-02 0.149D-01-0.280D-01 Coeff: 0.384D-01-0.781D-01 0.221D+00-0.712D+00 0.155D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=5.00D-06 DE=-1.21D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213483012448464 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213483012448464 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 8.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-04 0.132D-03-0.334D-03 0.197D-02-0.836D-02 0.146D-01 Coeff-Com: -0.180D-01 0.368D-01-0.107D+00 0.346D+00-0.920D+00 0.165D+01 Coeff: -0.433D-04 0.132D-03-0.334D-03 0.197D-02-0.836D-02 0.146D-01 Coeff: -0.180D-01 0.368D-01-0.107D+00 0.346D+00-0.920D+00 0.165D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.17D-06 DE=-9.79D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213483012440406 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213483012440406 IErMin=13 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 6.33D-14 BMatP= 7.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-04-0.789D-04 0.192D-03-0.109D-02 0.461D-02-0.816D-02 Coeff-Com: 0.986D-02-0.196D-01 0.561D-01-0.182D+00 0.500D+00-0.110D+01 Coeff-Com: 0.174D+01 Coeff: 0.261D-04-0.789D-04 0.192D-03-0.109D-02 0.461D-02-0.816D-02 Coeff: 0.986D-02-0.196D-01 0.561D-01-0.182D+00 0.500D+00-0.110D+01 Coeff: 0.174D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=4.41D-07 DE=-8.06D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213483012439568 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.03D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.213483012439568 IErMin=14 ErrMin= 8.03D-09 ErrMax= 8.03D-09 EMaxC= 1.00D-01 BMatC= 5.08D-15 BMatP= 6.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.380D-04-0.917D-04 0.480D-03-0.193D-02 0.336D-02 Coeff-Com: -0.391D-02 0.781D-02-0.226D-01 0.745D-01-0.208D+00 0.481D+00 Coeff-Com: -0.970D+00 0.164D+01 Coeff: -0.124D-04 0.380D-04-0.917D-04 0.480D-03-0.193D-02 0.336D-02 Coeff: -0.391D-02 0.781D-02-0.226D-01 0.745D-01-0.208D+00 0.481D+00 Coeff: -0.970D+00 0.164D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.26D-07 DE=-8.38D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.213483012439639 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.72D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.213483012439568 IErMin=15 ErrMin= 2.72D-09 ErrMax= 2.72D-09 EMaxC= 1.00D-01 BMatC= 4.40D-16 BMatP= 5.08D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.114D-04 0.275D-04-0.131D-03 0.496D-03-0.856D-03 Coeff-Com: 0.932D-03-0.186D-02 0.542D-02-0.184D-01 0.523D-01-0.128D+00 Coeff-Com: 0.301D+00-0.767D+00 0.156D+01 Coeff: 0.369D-05-0.114D-04 0.275D-04-0.131D-03 0.496D-03-0.856D-03 Coeff: 0.932D-03-0.186D-02 0.542D-02-0.184D-01 0.523D-01-0.128D+00 Coeff: 0.301D+00-0.767D+00 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=5.13D-08 DE= 7.11D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.83D-09 MaxDP=5.13D-08 DE= 7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213483012440 A.U. after 16 cycles Convg = 0.5833D-08 -V/T = 1.0043 KE=-4.941853805391D+01 PE=-1.691473692971D+02 EE= 9.909620701675D+01 Leave Link 502 at Thu Nov 12 14:26:05 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 Thu Nov 12 14:26:05 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: 0.213483012440 ONIOM: gridpoint 2 method: high system: model energy: -230.559067366618 ONIOM: gridpoint 3 method: low system: real energy: 0.151965615253 ONIOM: extrapolated energy = -230.620584763804 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=0.0971) and UGrDif(L=0.2814) is 92.55 degs Angle of Force (L=0.1877) and UGrDif(L=0.2814) is 30.90 degs Angle of Force (L=0.1877) and DerCp (L=0.0971) is 121.92 degs Conical Intersection: SCoef= 0.14331824 EDif= -0.02016146 (' Scaled Projected Gradient of iVec State. ') 0.0022796819 -0.0011270388 0.0001636593 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003912757 -0.0003522899 0.0010458744 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120775471 -0.0092267707 -0.0006898261 0.0134249089 0.0084602224 0.0068386519 -0.0099685903 0.0058169646 -0.0012282166 -0.0147038011 -0.0033881638 -0.0162681848 0.0000546435 0.0001237654 -0.0006627339 -0.0041375367 0.0196102956 0.0176540827 0.0003684187 -0.0007890963 0.0020071810 0.0017703760 -0.0212217208 -0.0091971648 -0.0019148050 0.0014708431 0.0004836458 0.0003578813 0.0006229891 -0.0001469689 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:26:05 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 -0.002279682 0.001127039 -0.000163659 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 -0.000391276 0.000352290 -0.001045874 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.012077547 0.009226771 0.000689826 32 6 -0.013424909 -0.008460222 -0.006838652 33 6 0.009968590 -0.005816965 0.001228217 34 6 0.014703801 0.003388164 0.016268185 35 1 -0.000054643 -0.000123765 0.000662734 36 6 0.004137537 -0.019610296 -0.017654083 37 1 -0.000368419 0.000789096 -0.002007181 38 6 -0.001770376 0.021221721 0.009197165 39 1 0.001914805 -0.001470843 -0.000483646 40 1 -0.000357881 -0.000622989 0.000146969 ------------------------------------------------------------------- Cartesian Forces: Max 0.021221721 RMS 0.004498375 Leave Link 716 at Thu Nov 12 14:26:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024081679 RMS 0.002293752 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 --- 0.00360 0.00521 0.00527 0.00541 0.00548 Eigenvalues --- 0.00761 0.00924 0.01074 0.01273 0.01710 Eigenvalues --- 0.01841 0.01985 0.02101 0.02122 0.02336 Eigenvalues --- 0.02737 0.03104 0.03436 0.03498 0.03683 Eigenvalues --- 0.03728 0.03822 0.04114 0.04287 0.04660 Eigenvalues --- 0.04841 0.04859 0.04954 0.04971 0.04994 Eigenvalues --- 0.05015 0.05129 0.05292 0.05588 0.06264 Eigenvalues --- 0.06700 0.07016 0.07468 0.08001 0.08015 Eigenvalues --- 0.08223 0.08344 0.08369 0.08411 0.08605 Eigenvalues --- 0.08785 0.08953 0.09781 0.10049 0.10310 Eigenvalues --- 0.11935 0.12003 0.12064 0.12169 0.12254 Eigenvalues --- 0.12432 0.12801 0.13411 0.14277 0.14723 Eigenvalues --- 0.15895 0.15978 0.16008 0.16121 0.17986 Eigenvalues --- 0.18533 0.20945 0.21811 0.21885 0.21932 Eigenvalues --- 0.21949 0.23069 0.23984 0.24793 0.29726 Eigenvalues --- 0.29817 0.29933 0.30355 0.30386 0.30573 Eigenvalues --- 0.30645 0.30658 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34953 0.35021 Eigenvalues --- 0.36481 0.36488 0.36498 0.36827 0.40117 Eigenvalues --- 0.42092 0.44820 0.72155 2.489191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 82.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02382206 RMS(Int)= 0.00020896 Iteration 2 RMS(Cart)= 0.00037991 RMS(Int)= 0.00006818 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00001 0.00000 -0.00002 -0.00002 2.12378 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88409 -0.00004 0.00000 -0.00025 -0.00028 2.88381 R4 2.79795 0.00204 0.00000 -0.00510 -0.00506 2.79290 R5 2.12080 0.00000 0.00000 0.00003 0.00003 2.12083 R6 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R7 2.86768 -0.00014 0.00000 -0.00044 -0.00042 2.86726 R8 2.12098 -0.00001 0.00000 -0.00003 -0.00003 2.12095 R9 2.11961 0.00000 0.00000 0.00001 0.00001 2.11962 R10 2.85517 -0.00030 0.00000 -0.00136 -0.00143 2.85374 R11 2.12527 0.00001 0.00000 0.00000 0.00000 2.12527 R12 2.11986 0.00001 0.00000 0.00002 0.00002 2.11988 R13 2.86204 -0.00011 0.00000 -0.00044 -0.00041 2.86163 R14 2.11923 0.00001 0.00000 0.00001 0.00001 2.11924 R15 2.12020 -0.00002 0.00000 -0.00002 -0.00002 2.12017 R16 2.85759 -0.00034 0.00000 -0.00172 -0.00177 2.85582 R17 2.11933 -0.00001 0.00000 0.00000 0.00000 2.11933 R18 2.11986 0.00002 0.00000 0.00001 0.00001 2.11987 R19 2.85595 -0.00003 0.00000 -0.00078 -0.00077 2.85518 R20 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R21 2.11999 -0.00001 0.00000 0.00000 0.00000 2.11998 R22 2.85298 -0.00035 0.00000 -0.00153 -0.00160 2.85138 R23 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 R24 2.12090 0.00000 0.00000 -0.00001 -0.00001 2.12090 R25 2.85991 0.00002 0.00000 -0.00074 -0.00072 2.85919 R26 2.12070 0.00001 0.00000 0.00002 0.00002 2.12072 R27 2.12118 0.00000 0.00000 -0.00001 -0.00001 2.12117 R28 2.87887 0.00004 0.00000 0.00025 0.00023 2.87910 R29 2.12546 0.00001 0.00000 0.00002 0.00002 2.12548 R30 2.12405 -0.00001 0.00000 -0.00002 -0.00002 2.12403 R31 2.80602 -0.00035 0.00000 0.00010 0.00014 2.80615 R32 2.62559 0.00214 0.00000 0.00239 0.00244 2.62803 R33 2.66268 -0.01308 0.00000 -0.00913 -0.00921 2.65347 R34 2.82296 -0.01673 0.00000 -0.00720 -0.00713 2.81583 R35 2.03009 0.00011 0.00000 -0.00016 -0.00016 2.02993 R36 2.77667 -0.00063 0.00000 0.00381 0.00379 2.78046 R37 2.03008 -0.00031 0.00000 -0.00050 -0.00050 2.02958 R38 2.72620 0.00780 0.00000 0.00570 0.00570 2.73191 R39 2.03358 0.00006 0.00000 0.00043 0.00043 2.03401 R40 2.81227 -0.02408 0.00000 -0.01395 -0.01389 2.79839 R41 2.03350 0.00023 0.00000 0.00086 0.00086 2.03436 A1 1.85132 0.00011 0.00000 -0.00183 -0.00186 1.84946 A2 1.89761 -0.00024 0.00000 -0.00017 -0.00020 1.89740 A3 2.11969 -0.00015 0.00000 0.00047 0.00057 2.12026 A4 1.86995 -0.00025 0.00000 -0.00189 -0.00177 1.86819 A5 2.11017 -0.00013 0.00000 -0.00410 -0.00417 2.10600 A6 1.56683 0.00068 0.00000 0.00971 0.00957 1.57641 A7 1.92321 0.00001 0.00000 0.00225 0.00223 1.92544 A8 1.84250 -0.00002 0.00000 -0.00314 -0.00303 1.83947 A9 2.02672 0.00000 0.00000 0.00209 0.00190 2.02862 A10 1.86166 0.00000 0.00000 -0.00087 -0.00089 1.86077 A11 1.93373 0.00000 0.00000 0.00273 0.00285 1.93658 A12 1.86560 0.00001 0.00000 -0.00390 -0.00392 1.86168 A13 1.92173 0.00008 0.00000 0.00098 0.00095 1.92268 A14 1.89223 0.00019 0.00000 -0.00167 -0.00174 1.89049 A15 1.96811 -0.00044 0.00000 0.00126 0.00142 1.96953 A16 1.87004 -0.00006 0.00000 0.00007 0.00010 1.87013 A17 1.93089 0.00017 0.00000 0.00135 0.00123 1.93212 A18 1.87726 0.00009 0.00000 -0.00220 -0.00218 1.87508 A19 1.90372 -0.00013 0.00000 -0.00001 -0.00003 1.90369 A20 1.90793 -0.00009 0.00000 0.00056 0.00064 1.90857 A21 1.96103 0.00037 0.00000 -0.00090 -0.00099 1.96005 A22 1.86613 0.00005 0.00000 -0.00003 -0.00004 1.86609 A23 1.91741 -0.00018 0.00000 0.00042 0.00047 1.91789 A24 1.90517 -0.00003 0.00000 -0.00001 0.00000 1.90517 A25 1.92183 0.00036 0.00000 0.00180 0.00179 1.92362 A26 1.92149 0.00031 0.00000 -0.00033 -0.00029 1.92120 A27 1.92397 -0.00114 0.00000 -0.00350 -0.00354 1.92042 A28 1.87038 -0.00018 0.00000 0.00079 0.00078 1.87117 A29 1.91473 0.00036 0.00000 0.00159 0.00167 1.91640 A30 1.91069 0.00033 0.00000 -0.00022 -0.00027 1.91041 A31 1.92853 0.00030 0.00000 0.00287 0.00295 1.93148 A32 1.89967 -0.00013 0.00000 -0.00088 -0.00086 1.89881 A33 1.92208 -0.00030 0.00000 -0.00434 -0.00451 1.91757 A34 1.86933 -0.00005 0.00000 0.00056 0.00054 1.86986 A35 1.92740 0.00013 0.00000 0.00258 0.00260 1.93001 A36 1.91591 0.00004 0.00000 -0.00071 -0.00063 1.91528 A37 1.90747 0.00024 0.00000 -0.00021 -0.00022 1.90725 A38 1.91683 0.00024 0.00000 0.00092 0.00090 1.91773 A39 1.95861 -0.00084 0.00000 -0.00168 -0.00164 1.95697 A40 1.86757 -0.00012 0.00000 0.00039 0.00039 1.86796 A41 1.88855 0.00004 0.00000 -0.00090 -0.00095 1.88760 A42 1.92230 0.00047 0.00000 0.00155 0.00156 1.92386 A43 1.90201 -0.00011 0.00000 -0.00111 -0.00108 1.90093 A44 1.91745 -0.00049 0.00000 0.00084 0.00080 1.91825 A45 1.94723 0.00101 0.00000 0.00085 0.00086 1.94809 A46 1.87220 0.00015 0.00000 -0.00010 -0.00009 1.87211 A47 1.90844 -0.00029 0.00000 -0.00089 -0.00090 1.90754 A48 1.91491 -0.00031 0.00000 0.00035 0.00035 1.91526 A49 1.92092 0.00055 0.00000 0.00260 0.00266 1.92358 A50 1.88948 -0.00024 0.00000 -0.00374 -0.00374 1.88574 A51 2.00908 -0.00056 0.00000 0.00258 0.00246 2.01154 A52 1.86555 -0.00008 0.00000 -0.00074 -0.00075 1.86480 A53 1.90529 -0.00001 0.00000 0.00187 0.00186 1.90715 A54 1.86750 0.00035 0.00000 -0.00305 -0.00298 1.86452 A55 1.85913 0.00025 0.00000 -0.00329 -0.00322 1.85591 A56 1.90375 -0.00045 0.00000 -0.00125 -0.00133 1.90242 A57 2.03021 0.00035 0.00000 0.01037 0.01036 2.04058 A58 1.85661 0.00004 0.00000 -0.00191 -0.00192 1.85470 A59 1.88144 -0.00050 0.00000 -0.00467 -0.00470 1.87674 A60 1.92382 0.00028 0.00000 -0.00042 -0.00040 1.92343 A61 2.15375 -0.00050 0.00000 0.00011 0.00003 2.15378 A62 2.15402 0.00019 0.00000 -0.00054 -0.00068 2.15335 A63 1.97207 0.00031 0.00000 0.00255 0.00242 1.97449 A64 2.03291 -0.00317 0.00000 -0.00318 -0.00315 2.02976 A65 2.15394 0.00146 0.00000 0.00428 0.00419 2.15813 A66 2.09542 0.00169 0.00000 -0.00036 -0.00045 2.09497 A67 2.02989 -0.00083 0.00000 -0.00337 -0.00338 2.02652 A68 2.14267 0.00124 0.00000 0.00755 0.00751 2.15017 A69 2.10539 -0.00034 0.00000 -0.00279 -0.00283 2.10255 A70 2.08056 0.00130 0.00000 0.00471 0.00473 2.08529 A71 2.09677 -0.00233 0.00000 -0.00590 -0.00601 2.09076 A72 2.10586 0.00102 0.00000 0.00126 0.00115 2.10701 A73 2.11030 0.00295 0.00000 0.00089 0.00101 2.11131 A74 2.08491 -0.00110 0.00000 0.00094 0.00087 2.08577 A75 2.08794 -0.00183 0.00000 -0.00188 -0.00195 2.08599 A76 2.09954 0.00235 0.00000 0.03305 0.03299 2.13254 A77 2.10903 -0.00118 0.00000 0.00994 0.00944 2.11847 A78 1.48138 -0.00251 0.00000 -0.00418 -0.00441 1.47696 D1 3.06271 -0.00007 0.00000 0.01413 0.01417 3.07688 D2 1.05886 -0.00006 0.00000 0.01575 0.01577 1.07462 D3 -1.00412 -0.00005 0.00000 0.02165 0.02173 -0.98239 D4 1.06896 0.00005 0.00000 0.01732 0.01733 1.08629 D5 -0.93489 0.00006 0.00000 0.01894 0.01893 -0.91596 D6 -2.99787 0.00006 0.00000 0.02484 0.02489 -2.97298 D7 -1.06783 -0.00001 0.00000 0.01851 0.01863 -1.04920 D8 -3.07169 0.00000 0.00000 0.02014 0.02022 -3.05146 D9 1.14852 0.00000 0.00000 0.02603 0.02619 1.17471 D10 -0.81664 -0.00118 0.00000 -0.00742 -0.00728 -0.82391 D11 -2.61781 0.00139 0.00000 -0.03380 -0.03390 -2.65172 D12 1.59367 -0.00142 0.00000 -0.01676 -0.01657 1.57709 D13 -0.20751 0.00116 0.00000 -0.04314 -0.04320 -0.25071 D14 -2.77062 -0.00131 0.00000 -0.01371 -0.01350 -2.78413 D15 1.71138 0.00127 0.00000 -0.04009 -0.04013 1.67126 D16 0.19025 -0.00007 0.00000 -0.02017 -0.02012 0.17013 D17 2.23092 0.00000 0.00000 -0.02051 -0.02048 2.21044 D18 -1.97560 -0.00003 0.00000 -0.02359 -0.02348 -1.99908 D19 2.40136 -0.00006 0.00000 -0.01285 -0.01282 2.38853 D20 -1.84116 0.00002 0.00000 -0.01319 -0.01319 -1.85434 D21 0.23550 -0.00001 0.00000 -0.01627 -0.01619 0.21931 D22 -1.85999 -0.00005 0.00000 -0.01468 -0.01464 -1.87463 D23 0.18068 0.00003 0.00000 -0.01502 -0.01500 0.16568 D24 2.25734 0.00000 0.00000 -0.01810 -0.01800 2.23934 D25 0.92149 -0.00010 0.00000 0.00273 0.00275 0.92424 D26 -1.11333 -0.00003 0.00000 0.00245 0.00246 -1.11087 D27 3.05197 -0.00017 0.00000 0.00267 0.00267 3.05463 D28 -1.23931 0.00000 0.00000 -0.00050 -0.00048 -1.23979 D29 3.00906 0.00007 0.00000 -0.00078 -0.00077 3.00828 D30 0.89117 -0.00007 0.00000 -0.00057 -0.00056 0.89060 D31 3.00684 -0.00007 0.00000 -0.00004 0.00000 3.00684 D32 0.97202 0.00000 0.00000 -0.00032 -0.00029 0.97173 D33 -1.14587 -0.00014 0.00000 -0.00011 -0.00008 -1.14595 D34 1.50004 0.00015 0.00000 0.00111 0.00118 1.50122 D35 -0.55849 -0.00004 0.00000 -0.00076 -0.00070 -0.55918 D36 -2.66818 0.00009 0.00000 0.00200 0.00211 -2.66607 D37 -2.66046 0.00010 0.00000 0.00079 0.00080 -2.65966 D38 1.56420 -0.00008 0.00000 -0.00107 -0.00108 1.56312 D39 -0.54549 0.00005 0.00000 0.00168 0.00173 -0.54376 D40 -0.61943 0.00004 0.00000 0.00100 0.00102 -0.61841 D41 -2.67795 -0.00014 0.00000 -0.00087 -0.00086 -2.67881 D42 1.49554 -0.00001 0.00000 0.00189 0.00195 1.49749 D43 -2.84146 -0.00001 0.00000 -0.01285 -0.01285 -2.85431 D44 -0.79340 0.00003 0.00000 -0.01104 -0.01101 -0.80441 D45 1.30769 -0.00018 0.00000 -0.01510 -0.01506 1.29263 D46 -0.72227 -0.00007 0.00000 -0.01183 -0.01183 -0.73409 D47 1.32579 -0.00003 0.00000 -0.01001 -0.00999 1.31581 D48 -2.85631 -0.00023 0.00000 -0.01407 -0.01404 -2.87034 D49 1.32558 0.00012 0.00000 -0.01007 -0.01007 1.31552 D50 -2.90955 0.00016 0.00000 -0.00825 -0.00822 -2.91777 D51 -0.80846 -0.00005 0.00000 -0.01232 -0.01227 -0.82073 D52 -0.42464 0.00021 0.00000 0.00992 0.00995 -0.41469 D53 1.61913 0.00034 0.00000 0.01080 0.01081 1.62995 D54 -2.51967 0.00053 0.00000 0.01228 0.01233 -2.50734 D55 -2.55935 -0.00006 0.00000 0.00751 0.00753 -2.55182 D56 -0.51558 0.00007 0.00000 0.00838 0.00840 -0.50718 D57 1.62881 0.00026 0.00000 0.00986 0.00991 1.63872 D58 1.66663 -0.00011 0.00000 0.00569 0.00569 1.67232 D59 -2.57278 0.00002 0.00000 0.00656 0.00655 -2.56623 D60 -0.42839 0.00022 0.00000 0.00804 0.00807 -0.42033 D61 -1.17090 0.00003 0.00000 -0.00177 -0.00177 -1.17267 D62 0.87564 -0.00013 0.00000 -0.00205 -0.00205 0.87359 D63 3.00327 -0.00018 0.00000 -0.00046 -0.00048 3.00280 D64 3.00629 0.00023 0.00000 0.00015 0.00016 3.00645 D65 -1.23035 0.00007 0.00000 -0.00013 -0.00013 -1.23047 D66 0.89728 0.00002 0.00000 0.00146 0.00145 0.89873 D67 0.97040 0.00009 0.00000 -0.00065 -0.00063 0.96977 D68 3.01694 -0.00006 0.00000 -0.00093 -0.00091 3.01603 D69 -1.13862 -0.00011 0.00000 0.00066 0.00066 -1.13795 D70 0.40919 0.00029 0.00000 -0.00874 -0.00870 0.40049 D71 2.44244 0.00036 0.00000 -0.01034 -0.01028 2.43216 D72 -1.75253 0.00028 0.00000 -0.01528 -0.01523 -1.76776 D73 -1.69607 -0.00003 0.00000 -0.00730 -0.00730 -1.70337 D74 0.33718 0.00004 0.00000 -0.00890 -0.00889 0.32830 D75 2.42540 -0.00005 0.00000 -0.01385 -0.01383 2.41157 D76 2.53828 0.00013 0.00000 -0.00687 -0.00686 2.53142 D77 -1.71165 0.00020 0.00000 -0.00847 -0.00845 -1.72010 D78 0.37657 0.00012 0.00000 -0.01341 -0.01340 0.36317 D79 -3.09712 0.00049 0.00000 0.02967 0.02972 -3.06740 D80 -1.09976 0.00045 0.00000 0.02515 0.02520 -1.07455 D81 1.08884 0.00072 0.00000 0.03156 0.03163 1.12046 D82 1.01612 0.00018 0.00000 0.02280 0.02282 1.03895 D83 3.01348 0.00014 0.00000 0.01828 0.01831 3.03179 D84 -1.08111 0.00041 0.00000 0.02470 0.02474 -1.05637 D85 -0.99679 0.00009 0.00000 0.02434 0.02435 -0.97244 D86 1.00057 0.00005 0.00000 0.01983 0.01984 1.02041 D87 -3.09403 0.00032 0.00000 0.02624 0.02626 -3.06776 D88 1.09030 0.00056 0.00000 -0.01480 -0.01469 1.07561 D89 -2.14531 0.00043 0.00000 0.01502 0.01508 -2.13023 D90 -0.99491 0.00038 0.00000 -0.01378 -0.01370 -1.00861 D91 2.05266 0.00026 0.00000 0.01604 0.01607 2.06873 D92 -3.01449 0.00046 0.00000 -0.00865 -0.00857 -3.02307 D93 0.03308 0.00034 0.00000 0.02117 0.02120 0.05428 D94 -3.12887 -0.00125 0.00000 0.02769 0.02765 -3.10122 D95 0.05893 -0.00068 0.00000 0.00917 0.00918 0.06811 D96 0.09795 -0.00114 0.00000 0.00080 0.00076 0.09871 D97 -2.99744 -0.00057 0.00000 -0.01772 -0.01771 -3.01515 D98 3.08667 -0.00184 0.00000 -0.02007 -0.02013 3.06655 D99 -0.16428 -0.00122 0.00000 -0.00587 -0.00585 -0.17013 D100 -0.14016 -0.00199 0.00000 0.00687 0.00680 -0.13336 D101 2.89208 -0.00137 0.00000 0.02107 0.02107 2.91315 D102 0.76868 -0.00001 0.00000 -0.00683 -0.00667 0.76200 D103 -2.37621 -0.00134 0.00000 0.01392 0.01400 -2.36221 D104 -2.41747 -0.00057 0.00000 0.01116 0.01122 -2.40626 D105 0.72083 -0.00189 0.00000 0.03191 0.03189 0.75272 D106 -0.64505 -0.00332 0.00000 -0.01694 -0.01698 -0.66203 D107 2.48722 -0.00114 0.00000 -0.02350 -0.02351 2.46371 D108 2.60340 -0.00403 0.00000 -0.03152 -0.03153 2.57187 D109 -0.54751 -0.00185 0.00000 -0.03808 -0.03806 -0.58558 D110 2.89450 -0.00014 0.00000 -0.01649 -0.01640 2.87810 D111 -1.24306 -0.00251 0.00000 0.00165 0.00163 -1.24142 D112 -0.24378 0.00120 0.00000 -0.03734 -0.03726 -0.28104 D113 1.90185 -0.00117 0.00000 -0.01920 -0.01922 1.88262 D114 -2.94707 0.00166 0.00000 0.04716 0.04720 -2.89987 D115 1.19922 0.00080 0.00000 0.00763 0.00768 1.20690 D116 0.20386 -0.00053 0.00000 0.05372 0.05372 0.25758 D117 -1.93304 -0.00138 0.00000 0.01419 0.01420 -1.91884 Item Value Threshold Converged? Maximum Force 0.024082 0.000450 NO RMS Force 0.002294 0.000300 NO Maximum Displacement 0.121085 0.001800 NO RMS Displacement 0.023871 0.001200 NO Predicted change in Energy=-4.700893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:26:07 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 -0.461432 1.386522 1.554215 2 1 0 -0.552046 0.445199 0.946960 3 1 0 -1.498057 1.616289 1.925325 4 6 0 -0.054447 2.529231 0.628256 5 1 0 -0.021575 3.497302 1.195092 6 1 0 -0.889539 2.621380 -0.116151 7 6 0 1.219466 2.324248 -0.170051 8 1 0 1.570469 1.262652 -0.072587 9 1 0 0.988158 2.497967 -1.253760 10 6 0 2.316175 3.286943 0.218476 11 1 0 2.472377 3.236466 1.331077 12 1 0 1.992457 4.334532 -0.018546 13 6 0 3.617783 2.994842 -0.498201 14 1 0 3.633199 3.504828 -1.496866 15 1 0 3.714897 1.893091 -0.686562 16 6 0 4.785628 3.467783 0.336239 17 1 0 5.715466 3.536152 -0.287051 18 1 0 4.564715 4.500457 0.714645 19 6 0 4.995912 2.531001 1.502869 20 1 0 4.032418 1.996166 1.727971 21 1 0 5.751074 1.747088 1.231297 22 6 0 5.429209 3.263396 2.748897 23 1 0 6.456106 3.683620 2.585083 24 1 0 4.741806 4.129379 2.941704 25 6 0 5.449625 2.349063 3.954219 26 1 0 5.551658 1.280053 3.628295 27 1 0 6.362467 2.592908 4.560194 28 6 0 4.252821 2.477966 4.888164 29 1 0 4.457932 1.798667 5.760838 30 1 0 4.222749 3.522384 5.302448 31 6 0 2.925525 2.107214 4.335073 32 6 0 2.616119 0.830874 3.877634 33 6 0 1.833746 2.989050 4.289944 34 6 0 1.252732 0.647308 3.305102 35 1 0 3.289035 -0.003943 3.942105 36 6 0 0.623635 2.487657 3.619776 37 1 0 1.826813 3.942116 4.785031 38 6 0 0.718582 1.645135 2.405677 39 1 0 0.670390 -0.216143 3.576874 40 1 0 -0.344516 2.724813 4.026441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123858 0.000000 3 H 1.124770 1.795434 0.000000 4 C 1.526047 2.166187 2.144728 0.000000 5 H 2.185826 3.107781 2.500290 1.122294 0.000000 6 H 2.120912 2.445377 2.355445 1.122502 1.799989 7 C 2.584151 2.813680 3.503817 1.517290 2.186288 8 H 2.605848 2.492543 3.678662 2.176179 3.022461 9 H 3.349827 3.380718 4.131004 2.151740 2.831096 10 C 3.620897 4.102790 4.500309 2.522280 2.542263 11 H 3.475530 4.133503 4.329254 2.716427 2.511239 12 H 4.145589 4.746958 4.832305 2.804868 2.496036 13 C 4.841394 5.096728 5.826294 3.869234 4.045322 14 H 5.528319 5.731482 6.450407 4.366539 4.539170 15 H 4.766488 4.792868 5.837247 4.042446 4.480550 16 C 5.774664 6.164395 6.740766 4.938875 4.883411 17 H 6.794499 7.096370 7.785588 5.928201 5.925528 18 H 5.971902 6.533018 6.822124 5.022933 4.719237 19 C 5.576295 5.953103 6.571666 5.125532 5.118948 20 H 4.538342 4.902325 5.547018 4.265677 4.355712 21 H 6.231333 6.442444 7.283452 5.888929 6.032249 22 C 6.296790 6.853074 7.167862 5.925083 5.672748 23 H 7.361499 7.892085 8.244867 6.895585 6.627755 24 H 6.043349 6.751078 6.803274 5.560266 5.112726 25 C 6.451907 6.977704 7.274864 6.433452 6.234201 26 H 6.361634 6.718760 7.260278 6.479899 6.472835 27 H 7.553600 8.091885 8.347704 7.526020 7.273089 28 C 5.876278 6.538499 6.526369 6.058218 5.740059 29 H 6.485806 7.078501 7.086482 6.873041 6.617958 30 H 6.368101 7.158073 6.911279 6.413176 5.906376 31 C 4.441176 5.131773 5.061222 4.774811 4.525176 32 C 3.895939 4.332997 4.621129 4.535945 4.611214 33 C 3.914096 4.831016 4.310082 4.145439 3.643987 34 C 2.559375 2.976391 3.226383 3.523614 3.768085 35 H 4.658477 4.891474 5.441397 5.345787 5.546614 36 C 2.580002 3.563397 2.851670 3.067689 2.704583 37 H 4.712250 5.711233 4.964086 4.776417 4.062272 38 C 1.477938 2.276443 2.268272 2.130358 2.333210 39 H 2.817926 2.974587 3.284446 4.093509 4.465577 40 H 2.813645 3.837044 2.640866 3.416146 2.952553 6 7 8 9 10 6 H 0.000000 7 C 2.130515 0.000000 8 H 2.810636 1.122358 0.000000 9 H 2.198893 1.121654 1.805619 0.000000 10 C 3.291132 1.510134 2.176821 2.133914 0.000000 11 H 3.711505 2.157616 2.584502 3.070775 1.124645 12 H 3.354150 2.159100 3.101201 2.430502 1.121792 13 C 4.538875 2.511832 2.715350 2.780769 1.514309 14 H 4.810614 2.996717 3.363151 2.840617 2.173574 15 H 4.696445 2.584541 2.317971 2.850033 2.172173 16 C 5.755743 3.779089 3.920076 4.229588 2.478865 17 H 6.670240 4.657940 4.732420 4.935563 3.445699 18 H 5.828382 4.087696 4.479802 4.547124 2.602832 19 C 6.104746 4.135571 3.977993 4.864378 3.066285 20 H 5.293141 3.409226 3.137077 4.290692 2.624914 21 H 6.832111 4.778321 4.405934 5.424453 3.898139 22 C 6.967586 5.208089 5.182049 6.027444 4.011804 23 H 7.898324 6.071330 6.065785 6.785347 4.785103 24 H 6.583053 5.034719 5.230818 5.861168 3.742908 25 C 7.538373 5.907999 5.695903 6.859293 4.965270 26 H 7.570274 5.855395 5.435687 6.792886 5.111049 27 H 8.629056 6.992700 6.796726 7.917971 5.975339 28 C 7.176879 5.900035 5.768973 6.955692 5.119671 29 H 7.988197 6.777856 6.530972 7.857031 6.125346 30 H 7.503899 6.356373 6.405621 7.382131 5.434816 31 C 5.884936 4.822227 4.687955 5.927995 4.325441 32 C 5.607661 4.534816 4.109022 5.635659 4.417202 33 C 5.192796 4.550918 4.699089 5.629284 4.110758 34 C 4.493468 3.858746 3.447953 4.927287 4.198314 35 H 6.389228 5.158819 4.547030 6.208913 5.063773 36 C 4.032955 3.839857 4.003832 4.887160 3.882318 37 H 5.757125 5.247781 5.553530 6.265453 4.639198 38 C 3.146223 2.710434 2.648357 3.767157 3.167284 39 H 4.911552 4.560100 4.039250 5.549990 5.124359 40 H 4.179571 4.496336 4.754694 5.450505 4.679302 11 12 13 14 15 11 H 0.000000 12 H 1.804870 0.000000 13 C 2.171772 2.160214 0.000000 14 H 3.068678 2.359210 1.121452 0.000000 15 H 2.723853 3.061646 1.121947 1.805814 0.000000 16 C 2.528704 2.946003 1.511233 2.165581 2.161537 17 H 3.636726 3.817106 2.176666 2.408417 2.619453 18 H 2.521020 2.679853 2.152801 2.598034 3.079599 19 C 2.625914 3.819446 2.473594 3.435657 2.615633 20 H 2.032141 3.560859 2.474898 3.582598 2.437502 21 H 3.602507 4.731192 3.016452 3.875296 2.800985 22 C 3.279299 4.540632 3.727873 4.616324 4.076639 23 H 4.200307 5.208333 4.247015 4.966194 4.628594 24 H 2.922623 4.045255 3.792565 4.617357 4.384044 25 C 4.066001 5.628229 4.857645 5.860847 4.975343 26 H 4.311234 5.941145 4.869121 5.907401 4.729429 27 H 5.096486 6.564686 5.769073 6.705854 5.918431 28 C 4.049466 5.712433 5.448244 6.496691 5.631076 29 H 5.062853 6.775726 6.427461 7.501029 6.490761 30 H 4.349407 5.826385 5.855921 6.824848 6.227419 31 C 3.241072 4.978510 4.962624 6.038679 5.087806 32 C 3.506064 5.276817 4.983374 6.088492 4.813263 33 C 3.037098 4.516481 5.109712 6.082042 5.431893 34 C 3.476787 5.018910 5.056629 6.073791 4.852588 35 H 4.240831 6.015832 5.368156 6.481692 5.020424 36 C 3.035902 4.303721 5.116629 6.022635 5.334224 37 H 3.583922 4.822425 5.658396 6.551068 6.140171 38 C 2.600557 3.838291 4.319674 5.213760 4.312925 39 H 4.495695 5.948408 5.966891 6.954617 5.647546 40 H 3.932132 4.941110 6.020392 6.851099 6.275587 16 17 18 19 20 16 C 0.000000 17 H 1.121500 0.000000 18 H 1.121789 1.804856 0.000000 19 C 1.510896 2.175293 2.164714 0.000000 20 H 2.160995 3.043767 2.753478 1.124739 0.000000 21 H 2.166565 2.346785 3.042272 1.121847 1.806239 22 C 2.505372 3.061588 2.532953 1.508886 2.144571 23 H 2.809694 2.969756 2.782647 2.152182 3.075126 24 H 2.688509 3.424148 2.264697 2.165555 2.554794 25 C 3.844763 4.412280 3.988283 2.499615 2.662553 26 H 4.026239 4.521808 4.453585 2.528074 2.536166 27 H 4.592780 4.980372 4.653913 3.349409 3.715739 28 C 4.688672 5.481052 4.648227 3.466298 3.204299 29 H 5.685034 6.416946 5.724957 4.353853 4.060060 30 H 4.998304 5.785403 4.703350 4.002177 3.891330 31 C 4.615388 5.584770 4.639187 3.533762 2.834523 32 C 4.919506 5.853979 5.221816 3.767406 2.825749 33 C 4.957276 6.026272 4.746084 4.239916 3.519046 34 C 5.408381 6.415993 5.703197 4.561550 3.468922 35 H 5.224456 6.025412 5.686253 3.910146 3.074971 36 C 5.391145 6.503028 5.293700 4.857980 3.929413 37 H 5.363892 6.404096 4.937195 4.775670 4.242291 38 C 4.913806 5.982940 5.079881 4.460423 3.400591 39 H 6.403766 7.379866 6.753106 5.527968 4.428994 40 H 6.363016 7.482503 6.182350 5.909835 4.997144 21 22 23 24 25 21 H 0.000000 22 C 2.169308 0.000000 23 H 2.465758 1.121579 0.000000 24 H 3.101519 1.122330 1.806849 0.000000 25 C 2.804915 1.513017 2.160689 2.166960 0.000000 26 H 2.450201 2.173013 2.771904 3.040711 1.122239 27 H 3.488663 2.145069 2.258203 2.758042 1.122473 28 C 4.018908 2.564615 3.407675 2.599034 1.523552 29 H 4.710798 3.487205 4.198948 3.668830 2.133135 30 H 4.696990 2.836061 3.521072 2.492182 2.167863 31 C 4.212699 3.181374 4.244116 3.054424 2.564102 32 C 4.203627 3.886474 4.955233 4.034184 3.215512 33 C 5.122816 3.921409 4.975459 3.402193 3.687394 34 C 5.073979 4.959460 6.067348 4.942723 4.575067 35 H 4.059091 4.084066 5.046778 4.493962 3.194517 36 C 5.704726 4.945072 6.043064 4.484904 4.839549 37 H 5.731230 4.193300 5.131954 3.453999 4.043864 38 C 5.168707 4.992653 6.091534 4.758690 5.027551 39 H 5.930375 5.953075 7.047433 5.988608 5.437257 40 H 6.776798 5.937852 7.017498 5.387033 5.806761 26 27 28 29 30 26 H 0.000000 27 H 1.802619 0.000000 28 C 2.170080 2.138079 0.000000 29 H 2.452129 2.387388 1.124757 0.000000 30 H 3.097876 2.448113 1.123986 1.799065 0.000000 31 C 2.842587 3.478383 1.484952 2.115722 2.149724 32 C 2.980154 4.195923 2.532365 2.806306 3.443193 33 C 4.145035 4.554040 2.543815 3.235257 2.648952 34 C 4.357245 5.609814 3.854599 4.198759 4.590911 35 H 2.620417 4.070830 2.825559 2.814874 3.893243 36 C 5.073833 5.816326 3.844462 4.445299 4.105565 37 H 4.722191 4.737412 2.835469 3.531198 2.486847 38 C 4.998670 6.115035 4.398545 5.026273 4.918794 39 H 5.105685 6.423195 4.670280 4.814004 5.438148 40 H 6.083643 6.729481 4.683909 5.189352 4.808765 31 32 33 34 35 31 C 0.000000 32 C 1.390692 0.000000 33 C 1.404155 2.332344 0.000000 34 C 2.447530 1.490072 2.606002 0.000000 35 H 2.177968 1.074193 3.346171 2.230791 0.000000 36 C 2.440304 2.604114 1.471356 1.970195 3.662829 37 H 2.185520 3.335596 1.074009 3.657256 4.291853 38 C 2.967606 2.535809 2.569078 1.445663 3.418669 39 H 3.325430 2.229925 3.483551 1.076350 2.652494 40 H 3.342132 3.517742 2.209995 2.718007 4.544877 36 37 38 39 40 36 C 0.000000 37 H 2.218312 0.000000 38 C 1.480842 3.487926 0.000000 39 H 2.704544 4.481973 2.199632 0.000000 40 H 1.076539 2.602298 2.218729 3.143464 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): 0.6305825 0.4954423 0.3144112 Leave Link 202 at Thu Nov 12 14:26:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 14:26:07 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= 549.944425185 ECS= 6.453670047 EG= 0.741007797 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.139103029 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 644.5789545371 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 Thu Nov 12 14:26:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 14:26:08 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:26:08 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 14:26:08 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= 0.154605850740381 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.154605850740381 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 5.37D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-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=5.10D-04 MaxDP=5.78D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.152624602067249 Delta-E= -0.001981248673 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.152624602067249 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 8.50D-05 BMatP= 5.37D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.557D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D+00 0.155D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=4.58D-03 DE=-1.98D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.152157857374164 Delta-E= -0.000466744693 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.152157857374164 IErMin= 3 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 8.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.201D+00-0.674D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.200D+00-0.672D+00 0.147D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.63D-03 DE=-4.67D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.152130917028330 Delta-E= -0.000026940346 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.152130917028330 IErMin= 4 ErrMin= 7.03D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-01 0.218D+00-0.632D+00 0.147D+01 Coeff: -0.607D-01 0.218D+00-0.632D+00 0.147D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=8.55D-04 DE=-2.69D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.152125462814865 Delta-E= -0.000005454213 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.152125462814865 IErMin= 5 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.719D-02 0.474D-01-0.745D+00 0.169D+01 Coeff: -0.319D-02 0.719D-02 0.474D-01-0.745D+00 0.169D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=7.39D-04 DE=-5.45D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.152121962193974 Delta-E= -0.000003500621 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.152121962193974 IErMin= 6 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 8.76D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.623D-01 0.152D+00-0.147D+00-0.633D+00 0.167D+01 Coeff: 0.184D-01-0.623D-01 0.152D+00-0.147D+00-0.633D+00 0.167D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=6.88D-04 DE=-3.50D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.152119775844540 Delta-E= -0.000002186349 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.152119775844540 IErMin= 7 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-02-0.238D-01 0.603D-01-0.409D-01-0.207D+00-0.394D+00 Coeff-Com: 0.160D+01 Coeff: 0.717D-02-0.238D-01 0.603D-01-0.409D-01-0.207D+00-0.394D+00 Coeff: 0.160D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=6.64D-04 DE=-2.19D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.152118398814423 Delta-E= -0.000001377030 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.152118398814423 IErMin= 8 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-02-0.125D-01 0.324D-01-0.668D-01 0.112D+00-0.371D+00 Coeff-Com: -0.765D-02 0.131D+01 Coeff: 0.385D-02-0.125D-01 0.324D-01-0.668D-01 0.112D+00-0.371D+00 Coeff: -0.765D-02 0.131D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=4.51D-04 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.152117830128532 Delta-E= -0.000000568686 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.152117830128532 IErMin= 9 ErrMin= 7.85D-06 ErrMax= 7.85D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.497D-03 0.265D-02-0.209D-01 0.631D-01-0.163D-01 Coeff-Com: -0.350D+00-0.124D-02 0.132D+01 Coeff: 0.220D-03-0.497D-03 0.265D-02-0.209D-01 0.631D-01-0.163D-01 Coeff: -0.350D+00-0.124D-02 0.132D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.38D-04 DE=-5.69D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.152117614218469 Delta-E= -0.000000215910 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.152117614218469 IErMin=10 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.407D-02 0.109D-01-0.392D-01 0.702D-01 0.691D-03 Coeff-Com: 0.207D-02-0.342D+00 0.111D+00 0.119D+01 Coeff: 0.129D-02-0.407D-02 0.109D-01-0.392D-01 0.702D-01 0.691D-03 Coeff: 0.207D-02-0.342D+00 0.111D+00 0.119D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=8.18D-06 MaxDP=1.36D-04 DE=-2.16D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.152117568999415 Delta-E= -0.000000045219 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.152117568999415 IErMin=11 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.103D-02 0.201D-02-0.689D-02 0.662D-02 0.145D-01 Coeff-Com: 0.986D-02 0.822D-02-0.218D+00-0.709D-01 0.126D+01 Coeff: 0.329D-03-0.103D-02 0.201D-02-0.689D-02 0.662D-02 0.145D-01 Coeff: 0.986D-02 0.822D-02-0.218D+00-0.709D-01 0.126D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=5.47D-05 DE=-4.52D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.152117562596118 Delta-E= -0.000000006403 Rises=F Damp=F DIIS: error= 8.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.152117562596118 IErMin=12 ErrMin= 8.60D-07 ErrMax= 8.60D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 7.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-04-0.205D-03 0.901D-03-0.546D-02 0.102D-01-0.489D-02 Coeff-Com: 0.625D-02-0.767D-02 0.175D-01-0.788D-01-0.974D-01 0.116D+01 Coeff: 0.514D-04-0.205D-03 0.901D-03-0.546D-02 0.102D-01-0.489D-02 Coeff: 0.625D-02-0.767D-02 0.175D-01-0.788D-01-0.974D-01 0.116D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=9.29D-06 DE=-6.40D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.152117562036210 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.152117562036210 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.455D-03 0.106D-02-0.138D-02-0.878D-03 0.258D-02 Coeff-Com: -0.959D-03 0.230D-02 0.189D-02 0.188D-01-0.259D-01-0.329D+00 Coeff-Com: 0.133D+01 Coeff: 0.135D-03-0.455D-03 0.106D-02-0.138D-02-0.878D-03 0.258D-02 Coeff: -0.959D-03 0.230D-02 0.189D-02 0.188D-01-0.259D-01-0.329D+00 Coeff: 0.133D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=4.31D-06 DE=-5.60D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.152117561943101 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.152117561943101 IErMin=14 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-05-0.261D-04 0.734D-04-0.280D-03 0.813D-03-0.987D-03 Coeff-Com: 0.345D-03-0.131D-02 0.184D-03-0.860D-02 0.606D-02 0.138D+00 Coeff-Com: -0.775D+00 0.164D+01 Coeff: 0.741D-05-0.261D-04 0.734D-04-0.280D-03 0.813D-03-0.987D-03 Coeff: 0.345D-03-0.131D-02 0.184D-03-0.860D-02 0.606D-02 0.138D+00 Coeff: -0.775D+00 0.164D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=1.64D-06 DE=-9.31D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.152117561925820 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.60D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.152117561925820 IErMin=15 ErrMin= 5.60D-08 ErrMax= 5.60D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-05-0.249D-04 0.581D-04-0.813D-04-0.108D-04 0.205D-03 Coeff-Com: -0.208D-03 0.210D-03 0.104D-03 0.158D-02-0.120D-02-0.252D-01 Coeff-Com: 0.169D+00-0.611D+00 0.147D+01 Coeff: 0.742D-05-0.249D-04 0.581D-04-0.813D-04-0.108D-04 0.205D-03 Coeff: -0.208D-03 0.210D-03 0.104D-03 0.158D-02-0.120D-02-0.252D-01 Coeff: 0.169D+00-0.611D+00 0.147D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=5.75D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.152117561923319 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.152117561923319 IErMin=16 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-05-0.505D-05 0.103D-04-0.159D-04 0.355D-04-0.474D-04 Coeff-Com: 0.575D-05-0.203D-04-0.852D-04-0.383D-03 0.718D-03 0.539D-02 Coeff-Com: -0.355D-01 0.147D+00-0.599D+00 0.148D+01 Coeff: 0.150D-05-0.505D-05 0.103D-04-0.159D-04 0.355D-04-0.474D-04 Coeff: 0.575D-05-0.203D-04-0.852D-04-0.383D-03 0.718D-03 0.539D-02 Coeff: -0.355D-01 0.147D+00-0.599D+00 0.148D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=1.69D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.16D-09 MaxDP=1.69D-07 DE=-2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.152117561923 A.U. after 17 cycles Convg = 0.9162D-08 -V/T = 1.0011 KE=-1.434390025298D+02 PE=-1.086467887573D+03 EE= 5.854800531278D+02 Leave Link 502 at Thu Nov 12 14:26:08 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 Thu Nov 12 14:26:08 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 14:26:09 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.5442250147 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 Thu Nov 12 14:26:09 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 1.805D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:26:09 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:26:09 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= -230.898915313007 Leave Link 401 at Thu Nov 12 14:26:10 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 Thu Nov 12 14:26:11 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 -0.000164 CU -0.000178 UV -0.000178 TOTAL -230.559351 ITN= 1 MaxIt= 64 E= -230.5588312695 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5594821988 DE=-6.51D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5595841248 DE=-1.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5596247214 DE=-4.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5596395818 DE=-1.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5596446938 DE=-5.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5596478046 DE=-3.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5596488139 DE=-1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5596489822 DE=-1.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5596489046 DE= 7.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5596487927 DE= 1.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5596486931 DE= 9.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5596486163 DE= 7.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5596485599 DE= 5.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5596485196 DE= 4.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5596484911 DE= 2.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5596484711 DE= 2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5596484571 DE= 1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5596484473 DE= 9.84D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5758742586 ( 4) 0.6141601 ( 1) 0.6053387 ( 6)-0.1941367 ( 3)-0.1703962 ( 20) 0.1496963 ( 2) 0.1467151 ( 47)-0.1107955 ( 13)-0.1068469 ( 9)-0.1048509 ( 31)-0.1023246 ( 5)-0.0957691 ( 22) 0.0825731 ( 64) 0.0799792 ( 37) 0.0780369 ( 24)-0.0696060 ( 7)-0.0664438 ( 21) 0.0587597 ( 58) 0.0586453 ( 137)-0.0582046 ( 101)-0.0509574 ( 113)-0.0504593 ( 36) 0.0492630 ( 71) 0.0469850 ( 70) 0.0459848 ( 17) 0.0439150 ( 69)-0.0438884 ( 43) 0.0433651 ( 106) 0.0418737 ( 30) 0.0384395 ( 73)-0.0374141 ( 23) 0.0355227 ( 67) 0.0341550 ( 41)-0.0331713 ( 76) 0.0329147 ( 45)-0.0327355 ( 19) 0.0324734 ( 26)-0.0310061 ( 78)-0.0308987 ( 32)-0.0299027 ( 105)-0.0277051 ( 57) 0.0253486 ( 66) 0.0253403 ( 62) 0.0253124 ( 33)-0.0243429 ( 48)-0.0238764 ( 99)-0.0232712 ( 107) 0.0219775 ( 14)-0.0215053 ( 39) 0.0214862 ( 166)-0.0211062 ( ( 2) EIGENVALUE -230.5596484404 ( 4) 0.6107479 ( 1)-0.5870290 ( 3) 0.1887062 ( 2)-0.1839757 ( 6)-0.1614080 ( 13) 0.1595448 ( 20) 0.1510424 ( 9) 0.1258536 ( 31) 0.1158376 ( 47)-0.1027313 ( 64)-0.0818282 ( 37) 0.0816736 ( 22) 0.0691289 ( 36)-0.0686792 ( 17)-0.0664850 ( 24)-0.0646477 ( 7)-0.0598881 ( 137)-0.0580919 ( 58) 0.0577612 ( 5)-0.0576139 ( 30)-0.0538768 ( 113)-0.0503109 ( 101) 0.0490435 ( 71) 0.0483386 ( 21) 0.0473598 ( 70) 0.0464664 ( 69) 0.0454438 ( 41) 0.0448755 ( 23)-0.0441548 ( 43)-0.0437492 ( 106) 0.0413900 ( 67)-0.0356476 ( 73) 0.0341122 ( 48) 0.0335587 ( 78) 0.0335393 ( 76) 0.0322992 ( 57)-0.0314736 ( 42) 0.0311388 ( 105) 0.0297615 ( 19) 0.0272574 ( 26)-0.0259124 ( 62)-0.0258186 ( 45)-0.0252363 ( 84) 0.0250169 ( 33) 0.0244597 ( 32)-0.0244561 ( 88)-0.0233140 ( 99)-0.0219287 ( 160)-0.0216695 ( 85)-0.0215800 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192393D+01 2 -0.177053D-02 0.138758D+01 3 0.137329D-02 -0.236508D+00 0.175606D+01 4 -0.923797D-02 0.981720D+00 0.349798D-01 0.669257D+00 5 0.552488D-01 0.123906D-01 0.330993D+00 0.155495D+00 0.178436D+00 6 0.116119D-02 -0.987672D-01 0.751798D-02 -0.752919D-02 -0.311564D-02 6 6 0.847436D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192559D+01 2 0.177032D-02 0.140093D+01 3 -0.137316D-02 0.236508D+00 0.178151D+01 4 0.923788D-02 -0.981720D+00 -0.349802D-01 0.651007D+00 5 -0.552489D-01 -0.123903D-01 -0.330993D+00 -0.155495D+00 0.157119D+00 6 -0.116134D-02 0.987671D-01 -0.751792D-02 0.752921D-02 0.311581D-02 6 6 0.838466D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192476D+01 2 -0.102800D-06 0.139425D+01 3 0.632301D-07 -0.712618D-07 0.176878D+01 4 -0.442793D-07 0.915175D-07 -0.209371D-06 0.660132D+00 5 -0.749979D-07 0.147477D-06 -0.123224D-06 -0.853701D-07 0.167777D+00 6 -0.763748D-07 -0.589816D-07 0.253786D-07 0.131188D-07 0.818065D-07 6 6 0.842951D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 14:31:26 2009, MaxMem= 104857600 cpu: 314.4 (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 Thu Nov 12 14:31:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu Nov 12 14:31:27 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= -0.0162258 Derivative Coupling -0.0016231292 -0.0009728805 0.0006257579 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001621827 -0.0001559273 0.0000830622 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010503105 -0.0049341080 -0.0099944379 -0.0108723359 0.0018242710 0.0014515745 -0.0227700462 -0.0040151627 -0.0059160116 0.0309992069 -0.0252969659 -0.0257805897 -0.0030502377 -0.0016255039 0.0035787769 0.0167649470 0.0529819620 -0.0004282933 -0.0030077459 -0.0028621762 0.0048884575 -0.0110312125 -0.0182551347 0.0505329839 0.0047914516 -0.0083572942 -0.0108657017 -0.0014133913 0.0116689205 -0.0081755787 Unscaled Gradient Difference 0.0011568147 -0.0048786564 -0.0000471027 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009071307 -0.0014832984 -0.0011034889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0322586041 -0.0909641396 -0.0144295796 0.0645129988 0.0731130977 0.0413028037 -0.1006342383 0.0245575688 -0.0263095536 -0.1155399312 0.0456933997 -0.0416753221 0.0048308113 0.0029644670 -0.0178068317 0.0736056119 0.0631920759 0.0718525928 -0.0028215800 -0.0064075178 0.0137921890 0.0392322778 -0.0942918886 -0.0278266191 0.0005041777 -0.0042785720 0.0070674680 0.0019873225 -0.0072165362 -0.0048165559 Gradient of iOther State 0.0049639201 0.0040964007 -0.0005354221 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000555312 0.0007497578 0.0011614764 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0082101278 0.0405014073 0.0161830870 -0.0088902815 -0.0296536550 -0.0141149428 0.0633935049 -0.0031544094 0.0178607834 0.0152631108 -0.0012666209 0.0300370107 0.0006081158 0.0001455354 0.0039251913 -0.0544452490 -0.0629642816 -0.0206354440 0.0041077428 0.0051023198 -0.0096766980 -0.0110206572 0.0426183164 -0.0423102823 -0.0063222251 0.0114785198 0.0080999658 0.0004966151 -0.0076532902 0.0100052744 Gradient of iVec State. 0.0061207349 -0.0007822557 -0.0005825248 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009626620 -0.0007335406 0.0000579876 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0240484763 -0.0504627323 0.0017535074 0.0556227173 0.0434594427 0.0271878609 -0.0372407335 0.0214031594 -0.0084487702 -0.1002768204 0.0444267787 -0.0116383114 0.0054389272 0.0031100023 -0.0138816404 0.0191603629 0.0002277943 0.0512171488 0.0012861628 -0.0013051980 0.0041154910 0.0282116206 -0.0516735722 -0.0701369013 -0.0058180474 0.0071999478 0.0151674339 0.0024839375 -0.0148698264 0.0051887185 The angle between DerCp and UGrDif has cos= 0.117 and it is: 1.454 rad or : 83.29 degrees. The length**2 of DerCp is:0.0097 and GrDif is:0.0759 But the length of DerCp is:0.0983 and GrDif is:0.2755 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0983) and UGrDif(L=0.2755) is 83.29 degs Angle of Force (L=0.1875) and UGrDif(L=0.2755) is 28.54 degs Angle of Force (L=0.1875) and DerCp (L=0.0983) is 110.59 degs Projected Gradient of iVec State. 0.0039605089 0.0014596083 -0.0000028781 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005293725 0.0000709486 0.0008313652 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0044960814 0.0029390954 0.0021317716 0.0051234138 -0.0013440989 0.0022474705 0.0066294028 0.0022885620 0.0030529685 0.0002923576 -0.0067999095 -0.0078353473 -0.0003070155 -0.0001996600 0.0005647605 -0.0128298925 0.0066650858 0.0052347182 0.0004346640 0.0002472517 -0.0003439878 -0.0063811235 -0.0078625379 -0.0080798834 -0.0019286044 0.0025734677 0.0011356922 -0.0000191651 -0.0000378132 0.0010633500 Projected Ivec Gradient: RMS= 0.00236 MAX= 0.01283 Leave Link 1003 at Thu Nov 12 14:32:47 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.100276820 RMS 0.017119273 Leave Link 716 at Thu Nov 12 14:32:48 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 Thu Nov 12 14:32:48 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= 86.068249181 ECS= 2.174349389 EG= 0.229306395 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.471904965 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 119.7563267997 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 Thu Nov 12 14:32:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 14:32:51 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:32:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 14:32:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.215894654261874 DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215894654261874 IErMin= 1 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-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=9.61D-04 MaxDP=5.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.215148204344999 Delta-E= -0.000746449917 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.215148204344999 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.635D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.627D+00 0.163D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.79D-04 MaxDP=4.84D-03 DE=-7.46D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214925223224824 Delta-E= -0.000222981120 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214925223224824 IErMin= 3 ErrMin= 2.29D-04 ErrMax= 2.29D-04 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.276D+00-0.848D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.276D+00-0.846D+00 0.157D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=1.62D-03 DE=-2.23D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214907476506127 Delta-E= -0.000017746719 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214907476506127 IErMin= 4 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D+00 0.402D+00-0.925D+00 0.165D+01 Coeff: -0.125D+00 0.402D+00-0.925D+00 0.165D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=8.00D-04 DE=-1.77D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214903386813745 Delta-E= -0.000004089692 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214903386813745 IErMin= 5 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 9.89D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-01-0.176D+00 0.461D+00-0.136D+01 0.202D+01 Coeff: 0.536D-01-0.176D+00 0.461D+00-0.136D+01 0.202D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=7.51D-04 DE=-4.09D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214900656739715 Delta-E= -0.000002730074 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214900656739715 IErMin= 6 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 9.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.353D-02-0.734D-01 0.831D+00-0.256D+01 0.280D+01 Coeff: 0.249D-02-0.353D-02-0.734D-01 0.831D+00-0.256D+01 0.280D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=9.93D-04 DE=-2.73D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214898526900385 Delta-E= -0.000002129839 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214898526900385 IErMin= 7 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.467D-01-0.765D-01-0.398D-01 0.646D+00-0.134D+01 Coeff-Com: 0.178D+01 Coeff: -0.158D-01 0.467D-01-0.765D-01-0.398D-01 0.646D+00-0.134D+01 Coeff: 0.178D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.24D-05 MaxDP=4.80D-04 DE=-2.13D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214898009435103 Delta-E= -0.000000517465 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214898009435103 IErMin= 8 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.324D-02-0.616D-02 0.243D-01-0.707D-01 0.161D+00 Coeff-Com: -0.891D+00 0.178D+01 Coeff: -0.100D-02 0.324D-02-0.616D-02 0.243D-01-0.707D-01 0.161D+00 Coeff: -0.891D+00 0.178D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=3.02D-04 DE=-5.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214897871035362 Delta-E= -0.000000138400 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214897871035362 IErMin= 9 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 5.98D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.114D-03 0.148D-02-0.173D-01 0.414D-01-0.266D-01 Coeff-Com: 0.107D+00-0.555D+00 0.145D+01 Coeff: -0.106D-04-0.114D-03 0.148D-02-0.173D-01 0.414D-01-0.266D-01 Coeff: 0.107D+00-0.555D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=7.75D-05 DE=-1.38D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214897859836697 Delta-E= -0.000000011199 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214897859836697 IErMin=10 ErrMin= 8.10D-07 ErrMax= 8.10D-07 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 5.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-03 0.151D-02-0.335D-02 0.701D-02-0.980D-02 0.379D-02 Coeff-Com: -0.452D-02 0.104D+00-0.564D+00 0.147D+01 Coeff: -0.481D-03 0.151D-02-0.335D-02 0.701D-02-0.980D-02 0.379D-02 Coeff: -0.452D-02 0.104D+00-0.564D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.23D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214897859071073 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214897859071073 IErMin=11 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 6.08D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.542D-03 0.102D-02-0.146D-02 0.713D-03 0.165D-02 Coeff-Com: 0.264D-02-0.444D-01 0.210D+00-0.705D+00 0.154D+01 Coeff: 0.180D-03-0.542D-03 0.102D-02-0.146D-02 0.713D-03 0.165D-02 Coeff: 0.264D-02-0.444D-01 0.210D+00-0.705D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=3.98D-06 DE=-7.66D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214897859002235 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214897859002235 IErMin=12 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 6.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-04 0.178D-03-0.312D-03 0.470D-03-0.157D-03-0.554D-03 Coeff-Com: -0.164D-02 0.185D-01-0.845D-01 0.299D+00-0.873D+00 0.164D+01 Coeff: -0.597D-04 0.178D-03-0.312D-03 0.470D-03-0.157D-03-0.554D-03 Coeff: -0.164D-02 0.185D-01-0.845D-01 0.299D+00-0.873D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.24D-06 DE=-6.88D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214897858995457 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.214897858995457 IErMin=13 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 4.79D-14 BMatP= 5.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.824D-04 0.128D-03-0.108D-03-0.293D-03 0.573D-03 Coeff-Com: 0.328D-03-0.700D-02 0.329D-01-0.118D+00 0.370D+00-0.904D+00 Coeff-Com: 0.163D+01 Coeff: 0.282D-04-0.824D-04 0.128D-03-0.108D-03-0.293D-03 0.573D-03 Coeff: 0.328D-03-0.700D-02 0.329D-01-0.118D+00 0.370D+00-0.904D+00 Coeff: 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=4.11D-07 DE=-6.78D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.214897858994959 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.22D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.214897858994959 IErMin=14 ErrMin= 7.22D-09 ErrMax= 7.22D-09 EMaxC= 1.00D-01 BMatC= 4.44D-15 BMatP= 4.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-05 0.238D-04-0.371D-04 0.429D-04 0.114D-03-0.188D-03 Coeff-Com: 0.706D-04 0.161D-02-0.825D-02 0.311D-01-0.104D+00 0.301D+00 Coeff-Com: -0.823D+00 0.160D+01 Coeff: -0.812D-05 0.238D-04-0.371D-04 0.429D-04 0.114D-03-0.188D-03 Coeff: 0.706D-04 0.161D-02-0.825D-02 0.311D-01-0.104D+00 0.301D+00 Coeff: -0.823D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=1.34D-07 DE=-4.97D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.214897858994789 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.52D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.214897858994789 IErMin=15 ErrMin= 2.52D-09 ErrMax= 2.52D-09 EMaxC= 1.00D-01 BMatC= 3.95D-16 BMatP= 4.44D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-05-0.996D-05 0.163D-04-0.166D-04-0.686D-04 0.107D-03 Coeff-Com: -0.126D-03-0.241D-03 0.169D-02-0.683D-02 0.248D-01-0.867D-01 Coeff-Com: 0.301D+00-0.863D+00 0.163D+01 Coeff: 0.335D-05-0.996D-05 0.163D-04-0.166D-04-0.686D-04 0.107D-03 Coeff: -0.126D-03-0.241D-03 0.169D-02-0.683D-02 0.248D-01-0.867D-01 Coeff: 0.301D+00-0.863D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=3.79D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.07D-09 MaxDP=3.79D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214897858995 A.U. after 16 cycles Convg = 0.5068D-08 -V/T = 1.0043 KE=-4.942977005743D+01 PE=-1.692744255779D+02 EE= 9.916276669459D+01 Leave Link 502 at Thu Nov 12 14:32:52 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 14:32:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.214897858995 ONIOM: gridpoint 2 method: high system: model energy: -230.559648440375 ONIOM: gridpoint 3 method: low system: real energy: 0.152117561923 ONIOM: extrapolated energy = -230.622428737446 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=0.0985) and UGrDif(L=0.2761) is 83.25 degs Angle of Force (L=0.1880) and UGrDif(L=0.2761) is 28.53 degs Angle of Force (L=0.1880) and DerCp (L=0.0985) is 110.58 degs Conical Intersection: SCoef= 0.11752535 EDif= -0.01622582 (' Scaled Projected Gradient of iVec State. ') 0.0029632622 0.0006412728 -0.0000053488 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004604067 -0.0000747496 0.0005082294 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0084566102 -0.0077654672 0.0006171772 0.0126717430 0.0072333879 0.0070937171 -0.0052096140 0.0051621149 -0.0000421335 -0.0132077016 -0.0014820550 -0.0127646751 0.0002545919 0.0001453738 -0.0015177884 -0.0041704531 0.0141618921 0.0136607286 0.0000988856 -0.0005088414 0.0012814431 -0.0006676282 -0.0187058255 -0.0112635422 -0.0018617174 0.0020581548 0.0019469547 0.0002116149 -0.0008652576 0.0004852378 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:32:52 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 -0.002963262 -0.000641273 0.000005349 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 -0.000460407 0.000074750 -0.000508229 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.008456610 0.007765467 -0.000617177 32 6 -0.012671743 -0.007233388 -0.007093717 33 6 0.005209614 -0.005162115 0.000042134 34 6 0.013207702 0.001482055 0.012764675 35 1 -0.000254592 -0.000145374 0.001517788 36 6 0.004170453 -0.014161892 -0.013660729 37 1 -0.000098886 0.000508841 -0.001281443 38 6 0.000667628 0.018705825 0.011263542 39 1 0.001861717 -0.002058155 -0.001946955 40 1 -0.000211615 0.000865258 -0.000485238 ------------------------------------------------------------------- Cartesian Forces: Max 0.018705825 RMS 0.003760605 Leave Link 716 at Thu Nov 12 14:32:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019429909 RMS 0.001873285 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 --- 0.00371 0.00519 0.00528 0.00534 0.00541 Eigenvalues --- 0.00752 0.00931 0.01073 0.01308 0.01631 Eigenvalues --- 0.01826 0.01919 0.02077 0.02123 0.02569 Eigenvalues --- 0.02743 0.03151 0.03426 0.03472 0.03669 Eigenvalues --- 0.03729 0.03819 0.04099 0.04324 0.04656 Eigenvalues --- 0.04839 0.04861 0.04962 0.04973 0.04997 Eigenvalues --- 0.05021 0.05152 0.05282 0.05576 0.06257 Eigenvalues --- 0.06712 0.07024 0.07430 0.07960 0.07981 Eigenvalues --- 0.08232 0.08329 0.08360 0.08421 0.08551 Eigenvalues --- 0.08811 0.08973 0.09886 0.10143 0.10392 Eigenvalues --- 0.11938 0.12024 0.12056 0.12165 0.12256 Eigenvalues --- 0.12451 0.12828 0.13435 0.14296 0.14698 Eigenvalues --- 0.15889 0.15960 0.16029 0.16144 0.18459 Eigenvalues --- 0.19882 0.20993 0.21821 0.21882 0.21936 Eigenvalues --- 0.21956 0.23283 0.24052 0.24867 0.29720 Eigenvalues --- 0.29805 0.29943 0.30355 0.30384 0.30573 Eigenvalues --- 0.30645 0.30657 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.35002 0.35080 Eigenvalues --- 0.36482 0.36488 0.36498 0.36834 0.40029 Eigenvalues --- 0.42267 0.44780 0.75239 1.568221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 79.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01955573 RMS(Int)= 0.00016179 Iteration 2 RMS(Cart)= 0.00024997 RMS(Int)= 0.00003615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12378 0.00000 0.00000 -0.00002 -0.00002 2.12376 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88381 -0.00008 0.00000 -0.00061 -0.00063 2.88318 R4 2.79290 0.00274 0.00000 -0.00103 -0.00101 2.79188 R5 2.12083 0.00000 0.00000 0.00003 0.00003 2.12086 R6 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R7 2.86726 -0.00010 0.00000 -0.00043 -0.00042 2.86684 R8 2.12095 -0.00001 0.00000 -0.00003 -0.00003 2.12092 R9 2.11962 0.00000 0.00000 0.00002 0.00002 2.11963 R10 2.85374 -0.00028 0.00000 -0.00130 -0.00133 2.85241 R11 2.12527 0.00000 0.00000 0.00000 0.00000 2.12527 R12 2.11988 0.00001 0.00000 0.00002 0.00002 2.11990 R13 2.86163 -0.00007 0.00000 -0.00037 -0.00036 2.86127 R14 2.11924 0.00000 0.00000 0.00001 0.00001 2.11925 R15 2.12017 -0.00002 0.00000 -0.00003 -0.00003 2.12014 R16 2.85582 -0.00030 0.00000 -0.00162 -0.00164 2.85417 R17 2.11933 0.00000 0.00000 -0.00001 -0.00001 2.11932 R18 2.11987 0.00001 0.00000 0.00002 0.00002 2.11989 R19 2.85518 0.00001 0.00000 -0.00068 -0.00067 2.85450 R20 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R21 2.11998 -0.00001 0.00000 -0.00001 -0.00001 2.11998 R22 2.85138 -0.00031 0.00000 -0.00145 -0.00148 2.84990 R23 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 R24 2.12090 0.00000 0.00000 -0.00001 -0.00001 2.12089 R25 2.85919 0.00005 0.00000 -0.00066 -0.00065 2.85854 R26 2.12072 0.00000 0.00000 0.00002 0.00002 2.12075 R27 2.12117 0.00000 0.00000 -0.00001 -0.00001 2.12116 R28 2.87910 0.00002 0.00000 0.00022 0.00021 2.87931 R29 2.12548 0.00001 0.00000 0.00002 0.00002 2.12550 R30 2.12403 -0.00001 0.00000 -0.00003 -0.00003 2.12400 R31 2.80615 -0.00030 0.00000 -0.00063 -0.00061 2.80555 R32 2.62803 0.00264 0.00000 0.00349 0.00353 2.63156 R33 2.65347 -0.00930 0.00000 -0.01182 -0.01183 2.64164 R34 2.81583 -0.01547 0.00000 -0.01431 -0.01429 2.80154 R35 2.02993 0.00005 0.00000 -0.00032 -0.00032 2.02961 R36 2.78046 -0.00290 0.00000 0.00106 0.00106 2.78152 R37 2.02958 -0.00015 0.00000 -0.00028 -0.00028 2.02930 R38 2.73191 0.00556 0.00000 -0.01095 -0.01096 2.72095 R39 2.03401 0.00016 0.00000 0.00036 0.00036 2.03437 R40 2.79839 -0.01943 0.00000 -0.02095 -0.02094 2.77744 R41 2.03436 0.00019 0.00000 0.00076 0.00076 2.03513 A1 1.84946 0.00003 0.00000 -0.00169 -0.00171 1.84774 A2 1.89740 -0.00015 0.00000 -0.00046 -0.00048 1.89693 A3 2.12026 0.00001 0.00000 0.00021 0.00024 2.12050 A4 1.86819 -0.00001 0.00000 -0.00119 -0.00112 1.86707 A5 2.10600 -0.00011 0.00000 -0.00345 -0.00348 2.10252 A6 1.57641 0.00022 0.00000 0.00849 0.00841 1.58482 A7 1.92544 0.00003 0.00000 0.00211 0.00211 1.92755 A8 1.83947 0.00014 0.00000 -0.00246 -0.00241 1.83706 A9 2.02862 -0.00030 0.00000 0.00117 0.00105 2.02967 A10 1.86077 -0.00004 0.00000 -0.00077 -0.00079 1.85998 A11 1.93658 0.00016 0.00000 0.00239 0.00245 1.93902 A12 1.86168 0.00003 0.00000 -0.00315 -0.00316 1.85852 A13 1.92268 0.00003 0.00000 0.00112 0.00110 1.92378 A14 1.89049 0.00011 0.00000 -0.00156 -0.00158 1.88890 A15 1.96953 -0.00024 0.00000 0.00073 0.00079 1.97032 A16 1.87013 -0.00003 0.00000 0.00013 0.00014 1.87027 A17 1.93212 0.00002 0.00000 0.00126 0.00121 1.93334 A18 1.87508 0.00012 0.00000 -0.00186 -0.00185 1.87323 A19 1.90369 -0.00015 0.00000 -0.00030 -0.00032 1.90337 A20 1.90857 0.00001 0.00000 0.00055 0.00058 1.90916 A21 1.96005 0.00022 0.00000 -0.00021 -0.00024 1.95981 A22 1.86609 0.00003 0.00000 -0.00011 -0.00011 1.86598 A23 1.91789 -0.00011 0.00000 0.00029 0.00031 1.91820 A24 1.90517 -0.00001 0.00000 -0.00021 -0.00021 1.90496 A25 1.92362 0.00028 0.00000 0.00162 0.00162 1.92524 A26 1.92120 0.00028 0.00000 -0.00006 -0.00005 1.92116 A27 1.92042 -0.00096 0.00000 -0.00376 -0.00380 1.91662 A28 1.87117 -0.00015 0.00000 0.00090 0.00089 1.87206 A29 1.91640 0.00037 0.00000 0.00171 0.00175 1.91815 A30 1.91041 0.00021 0.00000 -0.00028 -0.00030 1.91012 A31 1.93148 0.00033 0.00000 0.00289 0.00293 1.93442 A32 1.89881 -0.00005 0.00000 -0.00076 -0.00076 1.89805 A33 1.91757 -0.00047 0.00000 -0.00480 -0.00488 1.91269 A34 1.86986 -0.00008 0.00000 0.00073 0.00072 1.87058 A35 1.93001 0.00015 0.00000 0.00237 0.00239 1.93239 A36 1.91528 0.00012 0.00000 -0.00034 -0.00031 1.91497 A37 1.90725 0.00014 0.00000 -0.00026 -0.00026 1.90699 A38 1.91773 0.00016 0.00000 0.00074 0.00073 1.91847 A39 1.95697 -0.00053 0.00000 -0.00114 -0.00114 1.95584 A40 1.86796 -0.00008 0.00000 0.00029 0.00029 1.86825 A41 1.88760 -0.00002 0.00000 -0.00106 -0.00108 1.88653 A42 1.92386 0.00034 0.00000 0.00145 0.00146 1.92533 A43 1.90093 -0.00005 0.00000 -0.00119 -0.00118 1.89975 A44 1.91825 -0.00039 0.00000 0.00110 0.00108 1.91933 A45 1.94809 0.00075 0.00000 0.00043 0.00045 1.94854 A46 1.87211 0.00011 0.00000 0.00001 0.00001 1.87212 A47 1.90754 -0.00021 0.00000 -0.00099 -0.00099 1.90655 A48 1.91526 -0.00024 0.00000 0.00059 0.00058 1.91584 A49 1.92358 0.00049 0.00000 0.00220 0.00223 1.92581 A50 1.88574 -0.00017 0.00000 -0.00343 -0.00343 1.88231 A51 2.01154 -0.00057 0.00000 0.00271 0.00264 2.01419 A52 1.86480 -0.00008 0.00000 -0.00077 -0.00078 1.86402 A53 1.90715 0.00002 0.00000 0.00182 0.00181 1.90896 A54 1.86452 0.00033 0.00000 -0.00305 -0.00301 1.86150 A55 1.85591 0.00025 0.00000 -0.00334 -0.00329 1.85262 A56 1.90242 -0.00039 0.00000 -0.00139 -0.00144 1.90098 A57 2.04058 0.00024 0.00000 0.01096 0.01095 2.05153 A58 1.85470 0.00003 0.00000 -0.00206 -0.00207 1.85263 A59 1.87674 -0.00039 0.00000 -0.00431 -0.00432 1.87242 A60 1.92343 0.00024 0.00000 -0.00114 -0.00114 1.92229 A61 2.15378 -0.00069 0.00000 0.00052 0.00039 2.15417 A62 2.15335 -0.00025 0.00000 -0.00076 -0.00091 2.15244 A63 1.97449 0.00095 0.00000 0.00183 0.00171 1.97620 A64 2.02976 -0.00247 0.00000 -0.00191 -0.00193 2.02783 A65 2.15813 0.00090 0.00000 0.00225 0.00219 2.16032 A66 2.09497 0.00156 0.00000 0.00007 0.00002 2.09499 A67 2.02652 -0.00082 0.00000 -0.00636 -0.00642 2.02010 A68 2.15017 0.00087 0.00000 0.00911 0.00904 2.15921 A69 2.10255 0.00001 0.00000 -0.00090 -0.00098 2.10157 A70 2.08529 -0.00003 0.00000 0.00645 0.00647 2.09175 A71 2.09076 -0.00090 0.00000 -0.00351 -0.00352 2.08723 A72 2.10701 0.00094 0.00000 -0.00285 -0.00287 2.10414 A73 2.11131 0.00139 0.00000 -0.00231 -0.00232 2.10900 A74 2.08577 -0.00070 0.00000 0.00092 0.00091 2.08668 A75 2.08599 -0.00067 0.00000 0.00146 0.00146 2.08745 A76 2.13254 -0.00031 0.00000 0.02042 0.02041 2.15294 A77 2.11847 -0.00165 0.00000 0.00619 0.00600 2.12447 A78 1.47696 0.00061 0.00000 -0.00069 -0.00086 1.47610 D1 3.07688 0.00002 0.00000 0.01194 0.01196 3.08885 D2 1.07462 -0.00002 0.00000 0.01316 0.01317 1.08779 D3 -0.98239 0.00002 0.00000 0.01818 0.01821 -0.96418 D4 1.08629 0.00006 0.00000 0.01474 0.01475 1.10105 D5 -0.91596 0.00002 0.00000 0.01596 0.01596 -0.90001 D6 -2.97298 0.00006 0.00000 0.02098 0.02100 -2.95198 D7 -1.04920 0.00009 0.00000 0.01555 0.01559 -1.03361 D8 -3.05146 0.00005 0.00000 0.01677 0.01680 -3.03466 D9 1.17471 0.00009 0.00000 0.02178 0.02184 1.19655 D10 -0.82391 -0.00029 0.00000 0.00460 0.00465 -0.81926 D11 -2.65172 0.00043 0.00000 -0.01569 -0.01572 -2.66743 D12 1.57709 -0.00037 0.00000 -0.00373 -0.00366 1.57344 D13 -0.25071 0.00035 0.00000 -0.02402 -0.02402 -0.27473 D14 -2.78413 -0.00027 0.00000 -0.00054 -0.00045 -2.78458 D15 1.67126 0.00045 0.00000 -0.02083 -0.02082 1.65044 D16 0.17013 0.00002 0.00000 -0.01696 -0.01694 0.15320 D17 2.21044 0.00006 0.00000 -0.01709 -0.01707 2.19337 D18 -1.99908 0.00014 0.00000 -0.02000 -0.01995 -2.01903 D19 2.38853 -0.00004 0.00000 -0.01083 -0.01083 2.37770 D20 -1.85434 0.00000 0.00000 -0.01096 -0.01096 -1.86531 D21 0.21931 0.00008 0.00000 -0.01387 -0.01383 0.20548 D22 -1.87463 0.00000 0.00000 -0.01232 -0.01230 -1.88693 D23 0.16568 0.00004 0.00000 -0.01244 -0.01243 0.15325 D24 2.23934 0.00012 0.00000 -0.01535 -0.01531 2.22403 D25 0.92424 -0.00008 0.00000 0.00384 0.00384 0.92808 D26 -1.11087 -0.00004 0.00000 0.00384 0.00383 -1.10704 D27 3.05463 -0.00019 0.00000 0.00387 0.00385 3.05849 D28 -1.23979 0.00003 0.00000 0.00088 0.00088 -1.23891 D29 3.00828 0.00007 0.00000 0.00087 0.00087 3.00916 D30 0.89060 -0.00007 0.00000 0.00090 0.00089 0.89150 D31 3.00684 -0.00001 0.00000 0.00112 0.00113 3.00797 D32 0.97173 0.00003 0.00000 0.00111 0.00112 0.97285 D33 -1.14595 -0.00011 0.00000 0.00114 0.00114 -1.14481 D34 1.50122 0.00021 0.00000 0.00343 0.00346 1.50468 D35 -0.55918 0.00005 0.00000 0.00137 0.00140 -0.55778 D36 -2.66607 0.00022 0.00000 0.00417 0.00422 -2.66184 D37 -2.65966 0.00009 0.00000 0.00311 0.00311 -2.65655 D38 1.56312 -0.00007 0.00000 0.00105 0.00105 1.56417 D39 -0.54376 0.00010 0.00000 0.00385 0.00387 -0.53989 D40 -0.61841 0.00005 0.00000 0.00302 0.00303 -0.61538 D41 -2.67881 -0.00011 0.00000 0.00097 0.00097 -2.67784 D42 1.49749 0.00007 0.00000 0.00376 0.00379 1.50128 D43 -2.85431 -0.00003 0.00000 -0.01012 -0.01012 -2.86443 D44 -0.80441 0.00004 0.00000 -0.00801 -0.00800 -0.81241 D45 1.29263 -0.00012 0.00000 -0.01179 -0.01177 1.28086 D46 -0.73409 -0.00006 0.00000 -0.00942 -0.00942 -0.74351 D47 1.31581 0.00001 0.00000 -0.00731 -0.00730 1.30851 D48 -2.87034 -0.00016 0.00000 -0.01108 -0.01107 -2.88141 D49 1.31552 0.00010 0.00000 -0.00749 -0.00748 1.30803 D50 -2.91777 0.00017 0.00000 -0.00538 -0.00536 -2.92313 D51 -0.82073 0.00000 0.00000 -0.00915 -0.00914 -0.82987 D52 -0.41469 0.00018 0.00000 0.01037 0.01038 -0.40431 D53 1.62995 0.00027 0.00000 0.01100 0.01101 1.64096 D54 -2.50734 0.00046 0.00000 0.01260 0.01263 -2.49471 D55 -2.55182 -0.00002 0.00000 0.00839 0.00840 -2.54342 D56 -0.50718 0.00007 0.00000 0.00902 0.00903 -0.49815 D57 1.63872 0.00026 0.00000 0.01062 0.01065 1.64937 D58 1.67232 -0.00009 0.00000 0.00626 0.00626 1.67858 D59 -2.56623 -0.00001 0.00000 0.00689 0.00689 -2.55934 D60 -0.42033 0.00018 0.00000 0.00849 0.00851 -0.41182 D61 -1.17267 0.00001 0.00000 -0.00134 -0.00134 -1.17400 D62 0.87359 -0.00011 0.00000 -0.00139 -0.00139 0.87220 D63 3.00280 -0.00018 0.00000 0.00041 0.00040 3.00320 D64 3.00645 0.00017 0.00000 0.00040 0.00041 3.00686 D65 -1.23047 0.00006 0.00000 0.00035 0.00035 -1.23013 D66 0.89873 -0.00001 0.00000 0.00215 0.00214 0.90087 D67 0.96977 0.00009 0.00000 -0.00014 -0.00013 0.96964 D68 3.01603 -0.00003 0.00000 -0.00019 -0.00019 3.01584 D69 -1.13795 -0.00009 0.00000 0.00160 0.00160 -1.13635 D70 0.40049 0.00025 0.00000 -0.01033 -0.01031 0.39019 D71 2.43216 0.00032 0.00000 -0.01202 -0.01199 2.42017 D72 -1.76776 0.00026 0.00000 -0.01666 -0.01664 -1.78439 D73 -1.70337 -0.00003 0.00000 -0.00846 -0.00846 -1.71183 D74 0.32830 0.00004 0.00000 -0.01015 -0.01014 0.31816 D75 2.41157 -0.00002 0.00000 -0.01480 -0.01479 2.39678 D76 2.53142 0.00009 0.00000 -0.00823 -0.00823 2.52319 D77 -1.72010 0.00016 0.00000 -0.00992 -0.00991 -1.73001 D78 0.36317 0.00010 0.00000 -0.01457 -0.01456 0.34861 D79 -3.06740 0.00040 0.00000 0.02569 0.02572 -3.04168 D80 -1.07455 0.00038 0.00000 0.02095 0.02098 -1.05358 D81 1.12046 0.00056 0.00000 0.02683 0.02687 1.14733 D82 1.03895 0.00017 0.00000 0.01923 0.01924 1.05818 D83 3.03179 0.00014 0.00000 0.01448 0.01449 3.04629 D84 -1.05637 0.00032 0.00000 0.02036 0.02039 -1.03599 D85 -0.97244 0.00008 0.00000 0.02083 0.02084 -0.95160 D86 1.02041 0.00005 0.00000 0.01609 0.01609 1.03650 D87 -3.06776 0.00024 0.00000 0.02197 0.02199 -3.04578 D88 1.07561 0.00043 0.00000 -0.01616 -0.01610 1.05950 D89 -2.13023 0.00052 0.00000 0.01653 0.01656 -2.11368 D90 -1.00861 0.00024 0.00000 -0.01567 -0.01562 -1.02424 D91 2.06873 0.00033 0.00000 0.01701 0.01703 2.08577 D92 -3.02307 0.00030 0.00000 -0.01022 -0.01018 -3.03325 D93 0.05428 0.00039 0.00000 0.02246 0.02247 0.07676 D94 -3.10122 -0.00120 0.00000 0.03460 0.03457 -3.06664 D95 0.06811 -0.00080 0.00000 0.01769 0.01770 0.08581 D96 0.09871 -0.00124 0.00000 0.00500 0.00496 0.10367 D97 -3.01515 -0.00085 0.00000 -0.01191 -0.01191 -3.02706 D98 3.06655 -0.00121 0.00000 -0.01750 -0.01756 3.04899 D99 -0.17013 -0.00057 0.00000 0.00460 0.00464 -0.16549 D100 -0.13336 -0.00118 0.00000 0.01213 0.01207 -0.12129 D101 2.91315 -0.00054 0.00000 0.03423 0.03427 2.94741 D102 0.76200 -0.00133 0.00000 -0.01641 -0.01636 0.74565 D103 -2.36221 -0.00226 0.00000 -0.02214 -0.02208 -2.38428 D104 -2.40626 -0.00171 0.00000 -0.00011 -0.00012 -2.40637 D105 0.75272 -0.00265 0.00000 -0.00584 -0.00584 0.74688 D106 -0.66203 -0.00172 0.00000 -0.02555 -0.02556 -0.68759 D107 2.46371 -0.00021 0.00000 -0.02072 -0.02072 2.44299 D108 2.57187 -0.00240 0.00000 -0.04760 -0.04757 2.52430 D109 -0.58558 -0.00089 0.00000 -0.04277 -0.04273 -0.62831 D110 2.87810 0.00035 0.00000 -0.00864 -0.00860 2.86950 D111 -1.24142 -0.00134 0.00000 0.00478 0.00482 -1.23660 D112 -0.28104 0.00127 0.00000 -0.00287 -0.00283 -0.28387 D113 1.88262 -0.00041 0.00000 0.01055 0.01059 1.89321 D114 -2.89987 -0.00014 0.00000 0.04026 0.04028 -2.85959 D115 1.20690 0.00033 0.00000 0.01409 0.01411 1.22101 D116 0.25758 -0.00166 0.00000 0.03543 0.03544 0.29303 D117 -1.91884 -0.00118 0.00000 0.00926 0.00928 -1.90956 Item Value Threshold Converged? Maximum Force 0.019430 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.072726 0.001800 NO RMS Displacement 0.019623 0.001200 NO Predicted change in Energy=-4.358751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:32:54 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 -0.453002 1.383175 1.554235 2 1 0 -0.537611 0.449417 0.934583 3 1 0 -1.494404 1.608634 1.914453 4 6 0 -0.036334 2.536304 0.646223 5 1 0 0.003839 3.496638 1.225645 6 1 0 -0.871707 2.644772 -0.095663 7 6 0 1.232057 2.331812 -0.160537 8 1 0 1.582911 1.269634 -0.069290 9 1 0 0.992545 2.509466 -1.241832 10 6 0 2.331530 3.293339 0.220255 11 1 0 2.498182 3.239221 1.331166 12 1 0 2.005679 4.341753 -0.010170 13 6 0 3.625985 3.003825 -0.509894 14 1 0 3.634698 3.519126 -1.505915 15 1 0 3.720788 1.902855 -0.703829 16 6 0 4.797817 3.470698 0.320791 17 1 0 5.728216 3.534211 -0.302167 18 1 0 4.581947 4.504099 0.700151 19 6 0 4.998387 2.531350 1.486606 20 1 0 4.032480 1.997400 1.703318 21 1 0 5.754915 1.747120 1.219806 22 6 0 5.420254 3.261964 2.736646 23 1 0 6.448771 3.681487 2.581471 24 1 0 4.732069 4.128308 2.924967 25 6 0 5.431828 2.346576 3.940853 26 1 0 5.526945 1.276440 3.616493 27 1 0 6.347061 2.584924 4.545398 28 6 0 4.239809 2.486207 4.879549 29 1 0 4.456802 1.822775 5.761522 30 1 0 4.210994 3.536712 5.278199 31 6 0 2.904916 2.101354 4.356025 32 6 0 2.595922 0.818216 3.911832 33 6 0 1.821242 2.982197 4.293760 34 6 0 1.244755 0.635034 3.329914 35 1 0 3.269191 -0.015757 3.980590 36 6 0 0.612241 2.462752 3.634191 37 1 0 1.817023 3.955055 4.748404 38 6 0 0.711544 1.625058 2.430613 39 1 0 0.666005 -0.233759 3.592949 40 1 0 -0.356760 2.691264 4.044833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123847 0.000000 3 H 1.124769 1.794264 0.000000 4 C 1.525715 2.165532 2.143583 0.000000 5 H 2.187099 3.108608 2.506740 1.122312 0.000000 6 H 2.118751 2.447981 2.345613 1.122500 1.799475 7 C 2.584527 2.806140 3.501736 1.517067 2.187884 8 H 2.606467 2.485383 3.676959 2.176779 3.021568 9 H 3.343072 3.364812 4.118075 2.150363 2.835576 10 C 3.630682 4.102454 4.510688 2.522168 2.543676 11 H 3.493444 4.142019 4.351985 2.717905 2.509809 12 H 4.152790 4.744593 4.839906 2.803625 2.499764 13 C 4.850286 5.093824 5.834586 3.868820 4.046592 14 H 5.534989 5.726021 6.454191 4.367392 4.543684 15 H 4.773830 4.788616 5.842961 4.042260 4.480929 16 C 5.783618 6.162116 6.752709 4.934371 4.878694 17 H 6.802988 7.092679 7.796633 5.926660 5.924873 18 H 5.985009 6.534927 6.839611 5.020323 4.717011 19 C 5.571403 5.940240 6.571970 5.104379 5.093662 20 H 4.529796 4.885994 5.544561 4.238292 4.325024 21 H 6.227563 6.431273 7.283841 5.872851 6.011300 22 C 6.278781 6.830375 7.156954 5.888193 5.628122 23 H 7.346559 7.871979 8.236241 6.863907 6.588595 24 H 6.024917 6.727957 6.792559 5.519495 5.063878 25 C 6.423031 6.947740 7.254209 6.386814 6.177222 26 H 6.326458 6.682474 7.232332 6.431161 6.414837 27 H 7.525431 8.062077 8.328480 7.480218 7.217233 28 C 5.856353 6.521887 6.514838 6.017388 5.684665 29 H 6.480793 7.080227 7.089615 6.845705 6.573041 30 H 6.344958 7.137762 6.898103 6.363632 5.841657 31 C 4.431864 5.127003 5.055498 4.754237 4.490250 32 C 3.895302 4.338094 4.620070 4.532637 4.594392 33 C 3.903083 4.823198 4.305959 4.117516 3.602906 34 C 2.568098 2.991470 3.233329 3.529620 3.762525 35 H 4.658211 4.897580 5.440534 5.343923 5.530747 36 C 2.574188 3.558590 2.850433 3.058433 2.690756 37 H 4.687249 5.690258 4.950002 4.719712 3.988435 38 C 1.477401 2.276099 2.265590 2.138631 2.335724 39 H 2.832491 2.997054 3.298352 4.104842 4.467488 40 H 2.814860 3.838261 2.646666 3.417197 2.954062 6 7 8 9 10 6 H 0.000000 7 C 2.127904 0.000000 8 H 2.813690 1.122340 0.000000 9 H 2.192589 1.121662 1.805704 0.000000 10 C 3.283469 1.509430 2.177074 2.131909 0.000000 11 H 3.707473 2.156766 2.584235 3.069169 1.124644 12 H 3.341616 2.158926 3.101636 2.429137 1.121805 13 C 4.530975 2.510885 2.715824 2.777612 1.514117 14 H 4.802186 2.998740 3.366592 2.840797 2.174601 15 H 4.691622 2.583206 2.318217 2.846179 2.171961 16 C 5.744483 3.774041 3.915669 4.224435 2.474699 17 H 6.662787 4.656315 4.729280 4.935549 3.445057 18 H 5.816593 4.084284 4.477501 4.542429 2.600118 19 C 6.080661 4.115597 3.959573 4.846815 3.049000 20 H 5.263693 3.380556 3.110011 4.263487 2.602339 21 H 6.815303 4.764815 4.392651 5.414887 3.887089 22 C 6.927602 5.176857 5.154402 5.999929 3.984147 23 H 7.863283 6.046019 6.043192 6.764738 4.762108 24 H 6.536619 4.999782 5.201422 5.828113 3.711500 25 C 7.491124 5.870238 5.661733 6.825979 4.934680 26 H 7.522977 5.815998 5.398189 6.759027 5.080649 27 H 8.582169 6.955081 6.761838 7.884704 5.944174 28 C 7.134806 5.871360 5.747187 6.929398 5.099217 29 H 7.960860 6.762313 6.524077 7.843442 6.114326 30 H 7.450355 6.317096 6.375116 7.343327 5.401335 31 C 5.863080 4.821919 4.692853 5.929563 4.342142 32 C 5.605423 4.553601 4.132711 5.656093 4.452402 33 C 5.160704 4.539923 4.693174 5.617205 4.117117 34 C 4.500337 3.881039 3.474429 4.947521 4.232925 35 H 6.390719 5.177830 4.571356 6.231657 5.096023 36 C 4.018338 3.847243 4.010175 4.891054 3.911623 37 H 5.693074 5.203346 5.520550 6.217107 4.605076 38 C 3.150963 2.735780 2.671165 3.787874 3.208302 39 H 4.925074 4.581618 4.063607 5.568394 5.156497 40 H 4.172654 4.509843 4.765435 5.459167 4.713470 11 12 13 14 15 11 H 0.000000 12 H 1.804804 0.000000 13 C 2.171832 2.159900 0.000000 14 H 3.069046 2.359592 1.121459 0.000000 15 H 2.724306 3.061207 1.121932 1.806401 0.000000 16 C 2.522451 2.943520 1.510364 2.166114 2.160548 17 H 3.631517 3.820297 2.178034 2.414965 2.617712 18 H 2.517970 2.677325 2.151487 2.595030 3.078835 19 C 2.603127 3.804498 2.468346 3.433735 2.612522 20 H 2.008653 3.541180 2.465043 3.573942 2.429084 21 H 3.584004 4.722471 3.017203 3.881350 2.803979 22 C 3.242592 4.513344 3.718342 4.610171 4.070901 23 H 4.167256 5.185906 4.240742 4.965088 4.625865 24 H 2.884603 4.011707 3.779703 4.605219 4.375328 25 C 4.026608 5.597304 4.847907 5.854216 4.969670 26 H 4.271843 5.911695 4.860512 5.903330 4.724382 27 H 5.057002 6.533548 5.756363 6.696868 5.909053 28 C 4.023844 5.687155 5.448927 6.496709 5.637712 29 H 5.046838 6.757639 6.435511 7.507936 6.507603 30 H 4.312923 5.786048 5.841937 6.808571 6.220487 31 C 3.257292 4.989156 5.001157 6.074949 5.129053 32 C 3.539867 5.305261 5.038807 6.142146 4.872996 33 C 3.049799 4.517325 5.131536 6.100258 5.454279 34 C 3.513953 5.047270 5.101525 6.116786 4.899919 35 H 4.267175 6.042393 5.423064 6.536875 5.082204 36 C 3.076297 4.330552 5.152558 6.055730 5.366095 37 H 3.557234 4.777986 5.641532 6.527671 6.128841 38 C 2.646957 3.874615 4.363662 5.256290 4.354015 39 H 4.531459 5.975994 6.006393 6.992547 5.688509 40 H 3.976800 4.974765 6.058506 6.886792 6.308549 16 17 18 19 20 16 C 0.000000 17 H 1.121496 0.000000 18 H 1.121799 1.805342 0.000000 19 C 1.510539 2.176715 2.164180 0.000000 20 H 2.160492 3.042906 2.755321 1.124741 0.000000 21 H 2.166791 2.347511 3.040860 1.121844 1.806435 22 C 2.503468 3.066488 2.528433 1.508102 2.143084 23 H 2.807268 2.975947 2.775084 2.150619 3.073397 24 H 2.686728 3.429236 2.261318 2.165660 2.553942 25 C 3.843237 4.416055 3.984891 2.499068 2.662079 26 H 4.025921 4.527023 4.451500 2.527962 2.532479 27 H 4.586071 4.978253 4.645942 3.343352 3.712127 28 C 4.697112 5.492163 4.653634 3.477002 3.220304 29 H 5.695041 6.427584 5.729104 4.366955 4.084062 30 H 4.992455 5.782945 4.693822 4.000865 3.896296 31 C 4.662756 5.632305 4.685193 3.577861 2.884279 32 C 4.977908 5.911487 5.276828 3.819474 2.886469 33 C 4.988297 6.057368 4.780345 4.263523 3.545390 34 C 5.451611 6.457451 5.746492 4.591683 3.503323 35 H 5.280737 6.082029 5.737046 3.962048 3.133908 36 C 5.432644 6.543404 5.341746 4.884169 3.955105 37 H 5.359430 6.401782 4.933011 4.773609 4.244197 38 C 4.955336 6.023284 5.124782 4.482135 3.419972 39 H 6.442196 7.415896 6.793392 5.554462 4.458916 40 H 6.406689 7.525550 6.234107 5.936977 5.022904 21 22 23 24 25 21 H 0.000000 22 C 2.169690 0.000000 23 H 2.465228 1.121573 0.000000 24 H 3.102233 1.122326 1.806849 0.000000 25 C 2.804966 1.512674 2.159648 2.167085 0.000000 26 H 2.453084 2.174354 2.775839 3.040261 1.122251 27 H 3.480247 2.142180 2.251622 2.759715 1.122468 28 C 4.029332 2.566570 3.404316 2.599847 1.523666 29 H 4.724194 3.485596 4.187538 3.665692 2.130699 30 H 4.696476 2.827948 3.507271 2.481775 2.166876 31 C 4.252512 3.208790 4.266706 3.081390 2.572507 32 C 4.253129 3.915331 4.981227 4.061248 3.221660 33 C 5.142800 3.931382 4.983469 3.414686 3.683054 34 C 5.102043 4.968655 6.076416 4.952607 4.564451 35 H 4.111993 4.113140 5.073152 4.519693 3.202998 36 C 5.726123 4.955938 6.054636 4.500007 4.830731 37 H 5.730007 4.184593 5.120891 3.442736 4.038088 38 C 5.188116 4.994504 6.096510 4.761856 5.008243 39 H 5.954217 5.962904 7.056389 6.000559 5.430676 40 H 6.798880 5.950710 7.031161 5.405125 5.799774 26 27 28 29 30 26 H 0.000000 27 H 1.802105 0.000000 28 C 2.171535 2.135864 0.000000 29 H 2.458625 2.373375 1.124769 0.000000 30 H 3.098681 2.450649 1.123972 1.797666 0.000000 31 C 2.846477 3.481102 1.484631 2.112197 2.148604 32 C 2.981290 4.194485 2.533976 2.809513 3.444653 33 C 4.135279 4.550185 2.537443 3.231835 2.643392 34 C 4.339434 5.595803 3.846890 4.200082 4.584117 35 H 2.626746 4.068886 2.830203 2.821761 3.897540 36 C 5.055884 5.808045 3.835455 4.440242 4.099655 37 H 4.713780 4.737057 2.836301 3.541392 2.487326 38 C 4.971512 6.095302 4.380356 5.016074 4.899930 39 H 5.090186 6.412997 4.671791 4.827233 5.442744 40 H 6.066563 6.723324 4.676242 5.183789 4.806282 31 32 33 34 35 31 C 0.000000 32 C 1.392561 0.000000 33 C 1.397895 2.329981 0.000000 34 C 2.441134 1.482511 2.602021 0.000000 35 H 2.180781 1.074025 3.344003 2.223792 0.000000 36 C 2.430640 2.591636 1.471916 1.957859 3.649984 37 H 2.184875 3.338607 1.073859 3.655427 4.297171 38 C 2.957186 2.529008 2.558236 1.439862 3.411196 39 H 3.323816 2.221017 3.488277 1.076540 2.640903 40 H 3.329168 3.499190 2.211402 2.702599 4.525440 36 37 38 39 40 36 C 0.000000 37 H 2.218094 0.000000 38 C 1.469760 3.467438 0.000000 39 H 2.697362 4.495117 2.192783 0.000000 40 H 1.076944 2.611037 2.209927 3.131454 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): 0.6229077 0.4994606 0.3140676 Leave Link 202 at Thu Nov 12 14:32:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 14:32:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 549.814993372 ECS= 6.474765945 EG= 0.740655438 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.030414755 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 644.4702662638 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 Thu Nov 12 14:32:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 14:32:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:32:55 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 14:32:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.152474923225327 DIIS: error= 2.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.152474923225327 IErMin= 1 ErrMin= 2.48D-03 ErrMax= 2.48D-03 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-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=4.19D-04 MaxDP=5.85D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.151157098681779 Delta-E= -0.001317824544 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.151157098681779 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.553D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=4.78D-03 DE=-1.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.150824737741345 Delta-E= -0.000332360940 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.150824737741345 IErMin= 3 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 5.69D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.208D+00-0.706D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.207D+00-0.704D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.09D-03 DE=-3.32D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.150790453143486 Delta-E= -0.000034284598 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.150790453143486 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 3.03D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.701D-01 0.260D+00-0.772D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.700D-01 0.259D+00-0.772D+00 0.158D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.15D-05 MaxDP=1.35D-03 DE=-3.43D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.150775881408208 Delta-E= -0.000014571735 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.150775881408208 IErMin= 5 ErrMin= 8.07D-05 ErrMax= 8.07D-05 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 7.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.352D-01-0.565D-02-0.905D+00 0.189D+01 Coeff: -0.105D-01 0.352D-01-0.565D-02-0.905D+00 0.189D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.63D-05 MaxDP=1.61D-03 DE=-1.46D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.150763357979713 Delta-E= -0.000012523428 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.150763357979713 IErMin= 6 ErrMin= 5.88D-05 ErrMax= 5.88D-05 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.490D-01 0.131D+00-0.196D+00-0.563D+00 0.166D+01 Coeff: 0.151D-01-0.490D-01 0.131D+00-0.196D+00-0.563D+00 0.166D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.38D-05 MaxDP=1.44D-03 DE=-1.25D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.150755832184814 Delta-E= -0.000007525795 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.150755832184814 IErMin= 7 ErrMin= 3.83D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-02-0.145D-01 0.518D-01-0.656D-01-0.263D+00-0.144D+00 Coeff-Com: 0.143D+01 Coeff: 0.445D-02-0.145D-01 0.518D-01-0.656D-01-0.263D+00-0.144D+00 Coeff: 0.143D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=1.25D-03 DE=-7.53D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.150751837754342 Delta-E= -0.000003994430 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.150751837754342 IErMin= 8 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.299D-02 0.720D-02-0.278D-02 0.664D-01-0.445D+00 Coeff-Com: 0.130D+00 0.125D+01 Coeff: 0.111D-02-0.299D-02 0.720D-02-0.278D-02 0.664D-01-0.445D+00 Coeff: 0.130D+00 0.125D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=7.93D-04 DE=-3.99D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.150750431355391 Delta-E= -0.000001406399 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.150750431355391 IErMin= 9 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 7.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.183D-02-0.641D-02-0.694D-02 0.713D-01-0.114D-01 Coeff-Com: -0.374D+00 0.891D-01 0.124D+01 Coeff: -0.382D-03 0.183D-02-0.641D-02-0.694D-02 0.713D-01-0.114D-01 Coeff: -0.374D+00 0.891D-01 0.124D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=4.59D-04 DE=-1.41D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.150750062293696 Delta-E= -0.000000369062 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.150750062293696 IErMin=10 ErrMin= 6.02D-06 ErrMax= 6.02D-06 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.352D-03 0.830D-03-0.207D-01 0.578D-01-0.568D-02 Coeff-Com: -0.379D-02-0.272D+00 0.456D-01 0.120D+01 Coeff: 0.265D-03-0.352D-03 0.830D-03-0.207D-01 0.578D-01-0.568D-02 Coeff: -0.379D-02-0.272D+00 0.456D-01 0.120D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.64D-04 DE=-3.69D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.150750008335081 Delta-E= -0.000000053959 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.150750008335081 IErMin=11 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 9.47D-10 BMatP= 8.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-04-0.130D-03-0.321D-04-0.780D-02 0.166D-01-0.266D-02 Coeff-Com: 0.472D-03 0.316D-01-0.123D+00-0.131D+00 0.122D+01 Coeff: 0.641D-04-0.130D-03-0.321D-04-0.780D-02 0.166D-01-0.266D-02 Coeff: 0.472D-03 0.316D-01-0.123D+00-0.131D+00 0.122D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.42D-05 DE=-5.40D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.150750003972917 Delta-E= -0.000000004362 Rises=F Damp=F DIIS: error= 9.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.150750003972917 IErMin=12 ErrMin= 9.83D-07 ErrMax= 9.83D-07 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 9.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.405D-03-0.615D-03-0.864D-03-0.615D-03 0.433D-02 Coeff-Com: 0.126D-02-0.704D-02 0.324D-01 0.343D-02-0.374D+00 0.134D+01 Coeff: -0.123D-03 0.405D-03-0.615D-03-0.864D-03-0.615D-03 0.433D-02 Coeff: 0.126D-02-0.704D-02 0.324D-01 0.343D-02-0.374D+00 0.134D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=1.40D-05 DE=-4.36D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.150750003223948 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.150750003223948 IErMin=13 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 8.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.371D-03 0.838D-03-0.113D-02 0.161D-02-0.123D-02 Coeff-Com: -0.101D-02 0.165D-02-0.942D-02-0.327D-02 0.109D+00-0.613D+00 Coeff-Com: 0.152D+01 Coeff: 0.107D-03-0.371D-03 0.838D-03-0.113D-02 0.161D-02-0.123D-02 Coeff: -0.101D-02 0.165D-02-0.942D-02-0.327D-02 0.109D+00-0.613D+00 Coeff: 0.152D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=3.75D-06 DE=-7.49D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.150750003114467 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.150750003114467 IErMin=14 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.297D-04 0.112D-04 0.151D-03-0.241D-03-0.545D-04 Coeff-Com: 0.789D-04-0.116D-03 0.107D-02 0.789D-03-0.128D-01 0.912D-01 Coeff-Com: -0.511D+00 0.143D+01 Coeff: 0.118D-04-0.297D-04 0.112D-04 0.151D-03-0.241D-03-0.545D-04 Coeff: 0.789D-04-0.116D-03 0.107D-02 0.789D-03-0.128D-01 0.912D-01 Coeff: -0.511D+00 0.143D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=1.90D-06 DE=-1.09D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.150750003098437 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.150750003098437 IErMin=15 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-05-0.163D-04 0.419D-04-0.991D-04 0.129D-03-0.749D-05 Coeff-Com: -0.706D-04-0.253D-05-0.226D-03-0.123D-03 0.320D-02-0.161D-01 Coeff-Com: 0.105D+00-0.545D+00 0.145D+01 Coeff: 0.451D-05-0.163D-04 0.419D-04-0.991D-04 0.129D-03-0.749D-05 Coeff: -0.706D-04-0.253D-05-0.226D-03-0.123D-03 0.320D-02-0.161D-01 Coeff: 0.105D+00-0.545D+00 0.145D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=7.22D-07 DE=-1.60D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.150750003100711 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.150750003098437 IErMin=16 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-05-0.791D-05 0.139D-04-0.420D-05-0.721D-05-0.145D-04 Coeff-Com: 0.177D-04-0.933D-05 0.799D-04 0.575D-04-0.987D-03 0.527D-02 Coeff-Com: -0.273D-01 0.144D+00-0.624D+00 0.150D+01 Coeff: 0.251D-05-0.791D-05 0.139D-04-0.420D-05-0.721D-05-0.145D-04 Coeff: 0.177D-04-0.933D-05 0.799D-04 0.575D-04-0.987D-03 0.527D-02 Coeff: -0.273D-01 0.144D+00-0.624D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=2.34D-07 DE= 2.27D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.43D-09 MaxDP=2.34D-07 DE= 2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.150750003101 A.U. after 17 cycles Convg = 0.9427D-08 -V/T = 1.0011 KE=-1.434548594739D+02 PE=-1.086184772390D+03 EE= 5.853201156033D+02 Leave Link 502 at Thu Nov 12 14:32:55 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 Thu Nov 12 14:32:56 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 14:32:56 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1028212673 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 Thu Nov 12 14:32:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.766D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:32:56 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:32:56 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.901325575239 Leave Link 401 at Thu Nov 12 14:32:57 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 Thu Nov 12 14:32:59 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000125 CU -0.000141 UV -0.000147 TOTAL -230.561191 ITN= 1 MaxIt= 64 E= -230.5607778483 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5613277078 DE=-5.50D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5614469507 DE=-1.19D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5614902672 DE=-4.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5615106508 DE=-2.04D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5615213343 DE=-1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5615274069 DE=-6.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5615308846 DE=-3.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5615329695 DE=-2.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5615342128 DE=-1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5615349748 DE=-7.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5615354411 DE=-4.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5615357314 DE=-2.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5615359125 DE=-1.81D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5615360268 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5615360993 DE=-7.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5615361456 DE=-4.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5615361753 DE=-2.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5615361945 DE=-1.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5615362069 DE=-1.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5615362150 DE=-8.09D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5733472185 ( 4) 0.6836351 ( 1) 0.5303403 ( 6)-0.2042087 ( 20) 0.1675511 ( 3)-0.1486194 ( 2) 0.1335582 ( 47)-0.1218401 ( 13)-0.0963870 ( 5)-0.0945336 ( 9)-0.0909726 ( 31)-0.0895568 ( 37) 0.0867109 ( 22) 0.0865902 ( 24)-0.0755744 ( 7)-0.0706730 ( 64) 0.0693524 ( 58) 0.0656258 ( 137)-0.0644485 ( 21) 0.0618835 ( 113)-0.0559630 ( 71) 0.0521809 ( 70) 0.0507020 ( 106) 0.0458569 ( 101)-0.0442348 ( 36) 0.0431438 ( 17) 0.0390257 ( 69)-0.0388722 ( 43) 0.0385141 ( 76) 0.0364611 ( 30) 0.0347632 ( 45)-0.0342274 ( 19) 0.0340515 ( 26)-0.0331182 ( 73)-0.0327788 ( 32)-0.0317223 ( 23) 0.0307980 ( 67) 0.0292738 ( 41)-0.0292704 ( 78)-0.0270518 ( 66) 0.0267168 ( 99)-0.0253716 ( 107) 0.0244310 ( 105)-0.0237436 ( 57) 0.0229977 ( 39) 0.0229462 ( 166)-0.0227322 ( 48)-0.0219390 ( 28)-0.0217207 ( 125)-0.0216294 ( 62) 0.0213489 ( ( 2) EIGENVALUE -230.5615362203 ( 1) 0.6594044 ( 4)-0.5365144 ( 3)-0.2029264 ( 2) 0.1926388 ( 13)-0.1604863 ( 6) 0.1483824 ( 9)-0.1350130 ( 20)-0.1284229 ( 31)-0.1231724 ( 64) 0.0891331 ( 47) 0.0886935 ( 36) 0.0711104 ( 37)-0.0704083 ( 17) 0.0674510 ( 22)-0.0620363 ( 30) 0.0565796 ( 24) 0.0560804 ( 101)-0.0545040 ( 5) 0.0522159 ( 69)-0.0509143 ( 137) 0.0505484 ( 58)-0.0497198 ( 7) 0.0496733 ( 43) 0.0493038 ( 41)-0.0469662 ( 23) 0.0463564 ( 113) 0.0443317 ( 71)-0.0422926 ( 21)-0.0417608 ( 70)-0.0404120 ( 73)-0.0393526 ( 67) 0.0379646 ( 78)-0.0360015 ( 106)-0.0355853 ( 48)-0.0334573 ( 57) 0.0332745 ( 105)-0.0317448 ( 42)-0.0316595 ( 76)-0.0287235 ( 62) 0.0284930 ( 33)-0.0278955 ( 84)-0.0256795 ( 19)-0.0247389 ( 38) 0.0233613 ( 88) 0.0232107 ( 45) 0.0229342 ( 85) 0.0226099 ( 26) 0.0225584 ( 32) 0.0222164 ( 50) 0.0220965 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192792D+01 2 -0.137341D-02 0.149098D+01 3 0.861974D-03 -0.227861D+00 0.175384D+01 4 -0.180804D-01 0.960503D+00 0.115185D+00 0.574499D+00 5 0.504365D-01 0.100463D+00 0.307032D+00 0.149025D+00 0.171469D+00 6 0.628916D-03 -0.928644D-01 0.192911D-01 -0.125941D-01 -0.264717D-02 6 6 0.812894D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192411D+01 2 0.137323D-02 0.130078D+01 3 -0.861936D-03 0.227861D+00 0.179345D+01 4 0.180804D-01 -0.960502D+00 -0.115185D+00 0.741123D+00 5 -0.504364D-01 -0.100463D+00 -0.307032D+00 -0.149025D+00 0.155029D+00 6 -0.628944D-03 0.928644D-01 -0.192911D-01 0.125941D-01 0.264732D-02 6 6 0.855034D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192602D+01 2 -0.858642D-07 0.139588D+01 3 0.188937D-07 0.139328D-08 0.177365D+01 4 -0.114760D-07 0.251818D-06 -0.594224D-07 0.657811D+00 5 0.608829D-08 0.841201D-07 -0.156245D-06 -0.489257D-07 0.163249D+00 6 -0.142564D-07 -0.210146D-07 0.351097D-08 0.510641D-08 0.751233D-07 6 6 0.833964D-01 MCSCF converged. Leave Link 510 at Thu Nov 12 14:38:18 2009, MaxMem= 104857600 cpu: 319.4 (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 Thu Nov 12 14:38:18 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 Thu Nov 12 14:38:19 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= -0.0118110 Derivative Coupling 0.0016633056 0.0014483862 -0.0006893010 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002288045 0.0002856901 -0.0000113890 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0041730444 0.0138474747 0.0114307282 0.0044464788 -0.0092601805 -0.0055942631 0.0310862122 0.0017395657 0.0074326340 -0.0191249419 0.0208097070 0.0294530205 0.0025825111 0.0013240660 -0.0016603309 -0.0232384535 -0.0591207456 -0.0047763433 0.0034155937 0.0032876442 -0.0064911909 0.0071522470 0.0277440034 -0.0479441337 -0.0049816651 0.0087311939 0.0101361895 0.0014005608 -0.0108368052 0.0087143797 Unscaled Gradient Difference 0.0021041378 -0.0039537184 -0.0007647351 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007309145 -0.0015116921 -0.0008620929 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0311762527 -0.0870577855 -0.0087607841 0.0689508275 0.0714930548 0.0395643449 -0.0885067638 0.0267034481 -0.0230039014 -0.1280323263 0.0522924818 -0.0327174326 0.0062732402 0.0036628466 -0.0192219717 0.0638566376 0.0421308177 0.0698305793 -0.0013566911 -0.0047724784 0.0120802118 0.0435995931 -0.0865418105 -0.0462259815 -0.0016230623 -0.0009164910 0.0115436110 0.0028272402 -0.0115286732 -0.0014618476 Gradient of iOther State 0.0047264085 0.0051250415 -0.0006358625 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000304285 0.0011684566 0.0001550349 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0123160669 0.0405931355 0.0145084955 -0.0150566641 -0.0303342884 -0.0143527989 0.0600152243 -0.0053838167 0.0159671022 0.0242519929 -0.0004873495 0.0240930980 -0.0001599914 -0.0002207828 0.0042939132 -0.0470024742 -0.0567801564 -0.0237975828 0.0031977276 0.0044628370 -0.0096939714 -0.0127058704 0.0381158823 -0.0248461287 -0.0051202764 0.0096795914 0.0057087891 0.0001395617 -0.0059385507 0.0085999115 Gradient of iVec State. 0.0068305463 0.0011713232 -0.0014005977 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007613430 -0.0003432354 -0.0007070580 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0188601858 -0.0464646500 0.0057477114 0.0538941634 0.0411587665 0.0252115460 -0.0284915395 0.0213196314 -0.0070367992 -0.1037803335 0.0518051323 -0.0086243347 0.0061132488 0.0034420638 -0.0149280585 0.0168541634 -0.0146493387 0.0460329965 0.0018410365 -0.0003096414 0.0023862404 0.0308937226 -0.0484259282 -0.0710721102 -0.0067433387 0.0087631004 0.0172524001 0.0029668019 -0.0174672239 0.0071380639 The angle between DerCp and UGrDif has cos=-0.225 and it is: 1.798 rad or :103.02 degrees. The length**2 of DerCp is:0.0108 and GrDif is:0.0725 But the length of DerCp is:0.1040 and GrDif is:0.2692 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1040) and UGrDif(L=0.2692) is 103.02 degs Angle of Force (L=0.1863) and UGrDif(L=0.2692) is 26.10 degs Angle of Force (L=0.1863) and DerCp (L=0.1040) is 77.80 degs Projected Gradient of iVec State. 0.0040817902 0.0027666957 -0.0003354111 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004360077 0.0004759856 -0.0001038271 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006235666 0.0027472995 0.0028664496 0.0028879731 -0.0009027286 0.0023012145 0.0082654013 0.0015521518 0.0030217098 -0.0005865004 -0.0004871650 -0.0090549377 -0.0002271547 -0.0001165349 -0.0003802818 -0.0090333153 0.0024456624 0.0016182344 0.0001106660 0.0004147514 -0.0008760293 -0.0047465861 -0.0104152370 -0.0017851233 -0.0017364334 0.0025806917 0.0013832454 -0.0000754150 -0.0010615726 0.0013447565 Projected Ivec Gradient: RMS= 0.00195 MAX= 0.01042 Leave Link 1003 at Thu Nov 12 14:39:41 2009, MaxMem= 104857600 cpu: 82.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.103780333 RMS 0.017007820 Leave Link 716 at Thu Nov 12 14:39:42 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 14:39:42 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= 86.232757105 ECS= 2.194184489 EG= 0.228998037 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.655939632 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 119.9403614663 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 Thu Nov 12 14:39:44 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 Thu Nov 12 14:39:44 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:39:44 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 Thu Nov 12 14:39:45 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= 0.215021349106991 DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215021349106991 IErMin= 1 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-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=8.39D-04 MaxDP=5.83D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214465585928267 Delta-E= -0.000555763179 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214465585928267 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.633D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.625D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=5.00D-03 DE=-5.56D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214280460966478 Delta-E= -0.000185124962 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214280460966478 IErMin= 3 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.286D+00-0.894D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D+00-0.892D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=2.16D-03 DE=-1.85D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214251731429243 Delta-E= -0.000028729537 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214251731429243 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 2.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.166D+00 0.550D+00-0.126D+01 0.187D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.166D+00 0.549D+00-0.126D+01 0.187D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=1.51D-03 DE=-2.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214237007554445 Delta-E= -0.000014723875 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214237007554445 IErMin= 5 ErrMin= 8.38D-05 ErrMax= 8.38D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-01-0.168D+00 0.584D+00-0.204D+01 0.258D+01 Coeff: 0.433D-01-0.168D+00 0.584D+00-0.204D+01 0.258D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=2.26D-03 DE=-1.47D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.214222779111651 Delta-E= -0.000014228443 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.214222779111651 IErMin= 6 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-01-0.524D-01-0.210D-01 0.803D+00-0.204D+01 0.229D+01 Coeff: 0.209D-01-0.524D-01-0.210D-01 0.803D+00-0.204D+01 0.229D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=1.98D-03 DE=-1.42D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.214216293375188 Delta-E= -0.000006485736 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.214216293375188 IErMin= 7 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.150D-01-0.189D-02-0.188D+00 0.559D+00-0.105D+01 Coeff-Com: 0.167D+01 Coeff: -0.575D-02 0.150D-01-0.189D-02-0.188D+00 0.559D+00-0.105D+01 Coeff: 0.167D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=7.70D-04 DE=-6.49D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.214215238419541 Delta-E= -0.000001054956 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.214215238419541 IErMin= 8 ErrMin= 6.99D-06 ErrMax= 6.99D-06 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-03-0.204D-02-0.210D-02 0.690D-01-0.169D+00 0.215D+00 Coeff-Com: -0.629D+00 0.152D+01 Coeff: 0.738D-03-0.204D-02-0.210D-02 0.690D-01-0.169D+00 0.215D+00 Coeff: -0.629D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=3.22D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.214215083060537 Delta-E= -0.000000155359 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.214215083060537 IErMin= 9 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 7.58D-10 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.502D-02-0.798D-02-0.388D-02 0.446D-01-0.682D-01 Coeff-Com: 0.167D+00-0.626D+00 0.149D+01 Coeff: -0.163D-02 0.502D-02-0.798D-02-0.388D-02 0.446D-01-0.682D-01 Coeff: 0.167D+00-0.626D+00 0.149D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=5.48D-05 DE=-1.55D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.214215072711156 Delta-E= -0.000000010349 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.214215072711156 IErMin=10 ErrMin= 8.84D-07 ErrMax= 8.84D-07 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 7.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.835D-03 0.103D-02-0.829D-03-0.402D-02 0.694D-02 Coeff-Com: -0.375D-01 0.171D+00-0.618D+00 0.148D+01 Coeff: 0.272D-03-0.835D-03 0.103D-02-0.829D-03-0.402D-02 0.694D-02 Coeff: -0.375D-01 0.171D+00-0.618D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.65D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.214215071812021 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.214215071812021 IErMin=11 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 6.38D-12 BMatP= 7.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03 0.148D-02-0.265D-02 0.382D-02-0.104D-02-0.155D-02 Coeff-Com: 0.153D-01-0.745D-01 0.275D+00-0.841D+00 0.163D+01 Coeff: -0.475D-03 0.148D-02-0.265D-02 0.382D-02-0.104D-02-0.155D-02 Coeff: 0.153D-01-0.745D-01 0.275D+00-0.841D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=4.40D-06 DE=-8.99D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.214215071743297 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.214215071743297 IErMin=12 ErrMin= 8.54D-08 ErrMax= 8.54D-08 EMaxC= 1.00D-01 BMatC= 4.84D-13 BMatP= 6.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.841D-03 0.162D-02-0.264D-02 0.155D-02-0.791D-04 Coeff-Com: -0.561D-02 0.294D-01-0.110D+00 0.351D+00-0.865D+00 0.160D+01 Coeff: 0.266D-03-0.841D-03 0.162D-02-0.264D-02 0.155D-02-0.791D-04 Coeff: -0.561D-02 0.294D-01-0.110D+00 0.351D+00-0.865D+00 0.160D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.37D-06 DE=-6.87D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.214215071738124 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.214215071738124 IErMin=13 ErrMin= 2.26D-08 ErrMax= 2.26D-08 EMaxC= 1.00D-01 BMatC= 3.70D-14 BMatP= 4.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.369D-03-0.731D-03 0.124D-02-0.857D-03 0.188D-03 Coeff-Com: 0.168D-02-0.906D-02 0.343D-01-0.111D+00 0.295D+00-0.754D+00 Coeff-Com: 0.154D+01 Coeff: -0.116D-03 0.369D-03-0.731D-03 0.124D-02-0.857D-03 0.188D-03 Coeff: 0.168D-02-0.906D-02 0.343D-01-0.111D+00 0.295D+00-0.754D+00 Coeff: 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=3.02D-07 DE=-5.17D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.214215071737769 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.85D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.214215071737769 IErMin=14 ErrMin= 7.85D-09 ErrMax= 7.85D-09 EMaxC= 1.00D-01 BMatC= 3.35D-15 BMatP= 3.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-04-0.749D-04 0.164D-03-0.318D-03 0.316D-03-0.173D-03 Coeff-Com: 0.137D-03-0.358D-03 0.921D-03-0.835D-03-0.753D-02 0.867D-01 Coeff-Com: -0.509D+00 0.143D+01 Coeff: 0.230D-04-0.749D-04 0.164D-03-0.318D-03 0.316D-03-0.173D-03 Coeff: 0.137D-03-0.358D-03 0.921D-03-0.835D-03-0.753D-02 0.867D-01 Coeff: -0.509D+00 0.143D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=9.86D-08 DE=-3.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.214215071737712 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.57D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.214215071737712 IErMin=15 ErrMin= 2.57D-09 ErrMax= 2.57D-09 EMaxC= 1.00D-01 BMatC= 3.04D-16 BMatP= 3.35D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.367D-04-0.812D-04 0.161D-03-0.167D-03 0.101D-03 Coeff-Com: -0.106D-03 0.309D-03-0.912D-03 0.190D-02-0.485D-03-0.315D-01 Coeff-Com: 0.244D+00-0.902D+00 0.169D+01 Coeff: -0.113D-04 0.367D-04-0.812D-04 0.161D-03-0.167D-03 0.101D-03 Coeff: -0.106D-03 0.309D-03-0.912D-03 0.190D-02-0.485D-03-0.315D-01 Coeff: 0.244D+00-0.902D+00 0.169D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=2.41D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.00D-09 MaxDP=2.41D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.214215071738 A.U. after 16 cycles Convg = 0.4005D-08 -V/T = 1.0043 KE=-4.944981642741D+01 PE=-1.695924123902D+02 EE= 9.931608242302D+01 Leave Link 502 at Thu Nov 12 14:39:45 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 Thu Nov 12 14:39:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.214215071738 ONIOM: gridpoint 2 method: high system: model energy: -230.561536220259 ONIOM: gridpoint 3 method: low system: real energy: 0.150750003101 ONIOM: extrapolated energy = -230.625001288896 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=0.2699) is 103.04 degs Angle of Force (L=0.1867) and UGrDif(L=0.2699) is 26.10 degs Angle of Force (L=0.1867) and DerCp (L=0.1043) is 77.74 degs Conical Intersection: SCoef= 0.08753488 EDif= -0.01181100 (' Scaled Projected Gradient of iVec State. ') 0.0030852977 0.0017499657 -0.0002901069 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003622915 0.0002483395 -0.0001297455 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0034991493 -0.0048069514 0.0020244805 0.0089111197 0.0053739301 0.0057757897 0.0004505675 0.0038847713 0.0009920132 -0.0117460327 0.0040412825 -0.0119844814 0.0003159030 0.0002009647 -0.0020584487 -0.0033931643 0.0062661230 0.0077392633 -0.0000157864 -0.0000102938 0.0001957063 0.0002290204 -0.0173830662 -0.0058319058 -0.0018671611 0.0024807091 0.0023703422 0.0001687953 -0.0020457744 0.0011970931 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:39:45 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 -0.003085298 -0.001749966 0.000290107 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 -0.000362292 -0.000248339 0.000129746 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.003499149 0.004806951 -0.002024481 32 6 -0.008911120 -0.005373930 -0.005775790 33 6 -0.000450568 -0.003884771 -0.000992013 34 6 0.011746033 -0.004041283 0.011984481 35 1 -0.000315903 -0.000200965 0.002058449 36 6 0.003393164 -0.006266123 -0.007739263 37 1 0.000015786 0.000010294 -0.000195706 38 6 -0.000229020 0.017383066 0.005831906 39 1 0.001867161 -0.002480709 -0.002370342 40 1 -0.000168795 0.002045774 -0.001197093 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383066 RMS 0.002858335 Leave Link 716 at Thu Nov 12 14:39:45 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011639086 RMS 0.001427420 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 --- 0.00394 0.00519 0.00528 0.00539 0.00550 Eigenvalues --- 0.00752 0.00938 0.01073 0.01302 0.01722 Eigenvalues --- 0.01824 0.01893 0.02072 0.02136 0.02635 Eigenvalues --- 0.02848 0.03157 0.03441 0.03472 0.03692 Eigenvalues --- 0.03731 0.03831 0.04091 0.04380 0.04695 Eigenvalues --- 0.04843 0.04879 0.04973 0.04978 0.04999 Eigenvalues --- 0.05028 0.05195 0.05291 0.05574 0.06254 Eigenvalues --- 0.06738 0.07060 0.07454 0.07915 0.07945 Eigenvalues --- 0.08236 0.08318 0.08358 0.08432 0.08620 Eigenvalues --- 0.08840 0.08985 0.09924 0.10243 0.10949 Eigenvalues --- 0.11918 0.12021 0.12114 0.12162 0.12260 Eigenvalues --- 0.12497 0.12856 0.13617 0.14321 0.14684 Eigenvalues --- 0.15858 0.16018 0.16138 0.16180 0.18292 Eigenvalues --- 0.20430 0.21035 0.21823 0.21876 0.21934 Eigenvalues --- 0.21961 0.23197 0.24096 0.25003 0.29725 Eigenvalues --- 0.29795 0.29949 0.30352 0.30382 0.30574 Eigenvalues --- 0.30646 0.30655 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34978 0.35641 Eigenvalues --- 0.36483 0.36491 0.36500 0.36954 0.39816 Eigenvalues --- 0.42558 0.44776 0.75664 1.010771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 71.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01134225 RMS(Int)= 0.00005374 Iteration 2 RMS(Cart)= 0.00007858 RMS(Int)= 0.00001402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12376 0.00000 0.00000 -0.00002 -0.00002 2.12375 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12550 R3 2.88318 -0.00012 0.00000 -0.00082 -0.00082 2.88236 R4 2.79188 0.00269 0.00000 0.00151 0.00152 2.79340 R5 2.12086 0.00000 0.00000 0.00003 0.00003 2.12089 R6 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 R7 2.86684 -0.00003 0.00000 -0.00021 -0.00022 2.86663 R8 2.12092 0.00000 0.00000 -0.00003 -0.00003 2.12089 R9 2.11963 0.00000 0.00000 0.00001 0.00001 2.11965 R10 2.85241 -0.00020 0.00000 -0.00056 -0.00056 2.85184 R11 2.12527 0.00000 0.00000 0.00000 0.00000 2.12527 R12 2.11990 0.00000 0.00000 0.00002 0.00002 2.11992 R13 2.86127 -0.00001 0.00000 -0.00011 -0.00011 2.86115 R14 2.11925 0.00000 0.00000 0.00001 0.00001 2.11926 R15 2.12014 -0.00001 0.00000 -0.00002 -0.00002 2.12012 R16 2.85417 -0.00017 0.00000 -0.00071 -0.00072 2.85346 R17 2.11932 0.00000 0.00000 -0.00001 -0.00001 2.11932 R18 2.11989 0.00001 0.00000 0.00002 0.00002 2.11991 R19 2.85450 0.00009 0.00000 -0.00027 -0.00027 2.85423 R20 2.12545 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11998 0.00000 0.00000 -0.00001 -0.00001 2.11997 R22 2.84990 -0.00021 0.00000 -0.00065 -0.00065 2.84925 R23 2.11947 0.00000 0.00000 -0.00001 -0.00001 2.11946 R24 2.12089 0.00000 0.00000 -0.00001 -0.00001 2.12088 R25 2.85854 0.00010 0.00000 -0.00030 -0.00030 2.85824 R26 2.12075 0.00000 0.00000 0.00002 0.00002 2.12076 R27 2.12116 0.00000 0.00000 -0.00001 -0.00001 2.12115 R28 2.87931 -0.00001 0.00000 0.00008 0.00009 2.87940 R29 2.12550 0.00000 0.00000 0.00002 0.00002 2.12552 R30 2.12400 -0.00001 0.00000 -0.00002 -0.00002 2.12398 R31 2.80555 -0.00018 0.00000 -0.00098 -0.00097 2.80457 R32 2.63156 0.00240 0.00000 0.00165 0.00165 2.63321 R33 2.64164 -0.00336 0.00000 -0.00455 -0.00452 2.63712 R34 2.80154 -0.01146 0.00000 -0.01321 -0.01322 2.78832 R35 2.02961 0.00010 0.00000 0.00003 0.00003 2.02964 R36 2.78152 -0.00430 0.00000 0.00092 0.00094 2.78246 R37 2.02930 -0.00008 0.00000 -0.00019 -0.00019 2.02911 R38 2.72095 0.00948 0.00000 0.02223 0.02222 2.74317 R39 2.03437 0.00042 0.00000 0.00067 0.00067 2.03503 R40 2.77744 -0.01164 0.00000 -0.01510 -0.01510 2.76234 R41 2.03513 0.00013 0.00000 0.00035 0.00035 2.03548 A1 1.84774 -0.00005 0.00000 -0.00084 -0.00084 1.84691 A2 1.89693 -0.00002 0.00000 -0.00062 -0.00063 1.89630 A3 2.12050 0.00014 0.00000 -0.00056 -0.00058 2.11993 A4 1.86707 0.00023 0.00000 0.00018 0.00017 1.86723 A5 2.10252 -0.00001 0.00000 -0.00084 -0.00084 2.10168 A6 1.58482 -0.00030 0.00000 0.00357 0.00359 1.58841 A7 1.92755 0.00006 0.00000 0.00113 0.00114 1.92869 A8 1.83706 0.00024 0.00000 -0.00077 -0.00078 1.83629 A9 2.02967 -0.00049 0.00000 -0.00011 -0.00012 2.02956 A10 1.85998 -0.00007 0.00000 -0.00038 -0.00038 1.85960 A11 1.93902 0.00023 0.00000 0.00065 0.00065 1.93967 A12 1.85852 0.00007 0.00000 -0.00074 -0.00074 1.85779 A13 1.92378 0.00002 0.00000 0.00116 0.00116 1.92494 A14 1.88890 0.00005 0.00000 -0.00095 -0.00094 1.88796 A15 1.97032 -0.00010 0.00000 -0.00058 -0.00059 1.96973 A16 1.87027 -0.00002 0.00000 0.00015 0.00015 1.87043 A17 1.93334 -0.00007 0.00000 0.00108 0.00109 1.93443 A18 1.87323 0.00013 0.00000 -0.00095 -0.00095 1.87227 A19 1.90337 -0.00014 0.00000 -0.00030 -0.00030 1.90307 A20 1.90916 0.00004 0.00000 -0.00015 -0.00015 1.90901 A21 1.95981 0.00016 0.00000 0.00118 0.00118 1.96099 A22 1.86598 0.00002 0.00000 -0.00021 -0.00021 1.86577 A23 1.91820 -0.00007 0.00000 0.00016 0.00015 1.91835 A24 1.90496 -0.00002 0.00000 -0.00075 -0.00074 1.90422 A25 1.92524 0.00014 0.00000 0.00043 0.00044 1.92569 A26 1.92116 0.00023 0.00000 0.00056 0.00056 1.92171 A27 1.91662 -0.00063 0.00000 -0.00245 -0.00247 1.91415 A28 1.87206 -0.00010 0.00000 0.00069 0.00068 1.87274 A29 1.91815 0.00028 0.00000 0.00077 0.00077 1.91892 A30 1.91012 0.00010 0.00000 0.00010 0.00011 1.91022 A31 1.93442 0.00024 0.00000 0.00158 0.00159 1.93600 A32 1.89805 -0.00007 0.00000 -0.00040 -0.00040 1.89765 A33 1.91269 -0.00028 0.00000 -0.00289 -0.00290 1.90978 A34 1.87058 -0.00005 0.00000 0.00064 0.00063 1.87122 A35 1.93239 0.00005 0.00000 0.00087 0.00089 1.93328 A36 1.91497 0.00012 0.00000 0.00027 0.00026 1.91523 A37 1.90699 0.00012 0.00000 -0.00001 -0.00002 1.90697 A38 1.91847 0.00008 0.00000 0.00007 0.00008 1.91855 A39 1.95584 -0.00034 0.00000 -0.00011 -0.00012 1.95572 A40 1.86825 -0.00005 0.00000 0.00006 0.00006 1.86831 A41 1.88653 -0.00005 0.00000 -0.00075 -0.00074 1.88578 A42 1.92533 0.00025 0.00000 0.00072 0.00072 1.92605 A43 1.89975 -0.00002 0.00000 -0.00081 -0.00081 1.89894 A44 1.91933 -0.00035 0.00000 0.00100 0.00100 1.92033 A45 1.94854 0.00063 0.00000 -0.00026 -0.00026 1.94829 A46 1.87212 0.00010 0.00000 0.00014 0.00014 1.87226 A47 1.90655 -0.00020 0.00000 -0.00088 -0.00087 1.90568 A48 1.91584 -0.00017 0.00000 0.00079 0.00078 1.91662 A49 1.92581 0.00041 0.00000 0.00061 0.00061 1.92642 A50 1.88231 -0.00013 0.00000 -0.00157 -0.00157 1.88074 A51 2.01419 -0.00050 0.00000 0.00206 0.00205 2.01624 A52 1.86402 -0.00007 0.00000 -0.00051 -0.00051 1.86351 A53 1.90896 0.00001 0.00000 0.00086 0.00086 1.90982 A54 1.86150 0.00030 0.00000 -0.00177 -0.00177 1.85974 A55 1.85262 0.00029 0.00000 -0.00221 -0.00222 1.85040 A56 1.90098 -0.00027 0.00000 -0.00071 -0.00072 1.90027 A57 2.05153 -0.00004 0.00000 0.00709 0.00711 2.05864 A58 1.85263 0.00000 0.00000 -0.00141 -0.00142 1.85121 A59 1.87242 -0.00025 0.00000 -0.00209 -0.00209 1.87033 A60 1.92229 0.00027 0.00000 -0.00151 -0.00152 1.92077 A61 2.15417 -0.00128 0.00000 -0.00088 -0.00091 2.15326 A62 2.15244 -0.00050 0.00000 -0.00027 -0.00030 2.15214 A63 1.97620 0.00177 0.00000 0.00144 0.00144 1.97764 A64 2.02783 -0.00201 0.00000 -0.00496 -0.00497 2.02286 A65 2.16032 0.00049 0.00000 0.00110 0.00111 2.16143 A66 2.09499 0.00152 0.00000 0.00385 0.00386 2.09885 A67 2.02010 0.00012 0.00000 0.00107 0.00101 2.02111 A68 2.15921 -0.00003 0.00000 0.00282 0.00272 2.16193 A69 2.10157 -0.00005 0.00000 -0.00229 -0.00240 2.09917 A70 2.09175 -0.00119 0.00000 0.00602 0.00599 2.09774 A71 2.08723 -0.00020 0.00000 -0.00310 -0.00312 2.08411 A72 2.10414 0.00140 0.00000 -0.00279 -0.00281 2.10133 A73 2.10900 -0.00009 0.00000 -0.00355 -0.00357 2.10543 A74 2.08668 -0.00010 0.00000 0.00079 0.00079 2.08747 A75 2.08745 0.00020 0.00000 0.00284 0.00283 2.09028 A76 2.15294 -0.00158 0.00000 0.00585 0.00585 2.15879 A77 2.12447 -0.00186 0.00000 0.00027 0.00031 2.12478 A78 1.47610 0.00245 0.00000 -0.00408 -0.00410 1.47200 D1 3.08885 0.00010 0.00000 0.00127 0.00127 3.09012 D2 1.08779 0.00003 0.00000 0.00160 0.00159 1.08939 D3 -0.96418 0.00006 0.00000 0.00313 0.00312 -0.96106 D4 1.10105 0.00005 0.00000 0.00246 0.00246 1.10351 D5 -0.90001 -0.00003 0.00000 0.00278 0.00279 -0.89722 D6 -2.95198 0.00000 0.00000 0.00432 0.00431 -2.94767 D7 -1.03361 0.00012 0.00000 0.00200 0.00199 -1.03162 D8 -3.03466 0.00005 0.00000 0.00232 0.00231 -3.03235 D9 1.19655 0.00008 0.00000 0.00385 0.00384 1.20039 D10 -0.81926 0.00033 0.00000 0.01574 0.01574 -0.80353 D11 -2.66743 -0.00031 0.00000 0.01659 0.01660 -2.65084 D12 1.57344 0.00043 0.00000 0.01198 0.01197 1.58541 D13 -0.27473 -0.00022 0.00000 0.01283 0.01283 -0.26190 D14 -2.78458 0.00051 0.00000 0.01425 0.01425 -2.77033 D15 1.65044 -0.00013 0.00000 0.01510 0.01511 1.66555 D16 0.15320 0.00009 0.00000 -0.00787 -0.00787 0.14532 D17 2.19337 0.00011 0.00000 -0.00759 -0.00759 2.18578 D18 -2.01903 0.00024 0.00000 -0.00975 -0.00976 -2.02879 D19 2.37770 -0.00004 0.00000 -0.00577 -0.00577 2.37193 D20 -1.86531 -0.00002 0.00000 -0.00549 -0.00549 -1.87080 D21 0.20548 0.00012 0.00000 -0.00765 -0.00766 0.19782 D22 -1.88693 0.00003 0.00000 -0.00631 -0.00631 -1.89324 D23 0.15325 0.00005 0.00000 -0.00603 -0.00603 0.14722 D24 2.22403 0.00019 0.00000 -0.00819 -0.00819 2.21584 D25 0.92808 -0.00007 0.00000 0.00496 0.00495 0.93303 D26 -1.10704 -0.00004 0.00000 0.00546 0.00545 -1.10159 D27 3.05849 -0.00015 0.00000 0.00573 0.00572 3.06421 D28 -1.23891 0.00004 0.00000 0.00303 0.00303 -1.23588 D29 3.00916 0.00007 0.00000 0.00353 0.00353 3.01268 D30 0.89150 -0.00004 0.00000 0.00380 0.00379 0.89529 D31 3.00797 0.00002 0.00000 0.00281 0.00281 3.01078 D32 0.97285 0.00005 0.00000 0.00331 0.00331 0.97616 D33 -1.14481 -0.00006 0.00000 0.00358 0.00357 -1.14123 D34 1.50468 0.00018 0.00000 0.00267 0.00268 1.50736 D35 -0.55778 0.00008 0.00000 0.00123 0.00122 -0.55656 D36 -2.66184 0.00022 0.00000 0.00231 0.00231 -2.65953 D37 -2.65655 0.00007 0.00000 0.00320 0.00320 -2.65335 D38 1.56417 -0.00004 0.00000 0.00175 0.00175 1.56592 D39 -0.53989 0.00010 0.00000 0.00283 0.00283 -0.53706 D40 -0.61538 0.00004 0.00000 0.00260 0.00260 -0.61278 D41 -2.67784 -0.00006 0.00000 0.00115 0.00115 -2.67669 D42 1.50128 0.00007 0.00000 0.00224 0.00224 1.50352 D43 -2.86443 0.00003 0.00000 -0.00055 -0.00056 -2.86499 D44 -0.81241 0.00007 0.00000 0.00090 0.00090 -0.81151 D45 1.28086 0.00000 0.00000 -0.00074 -0.00075 1.28010 D46 -0.74351 -0.00003 0.00000 -0.00110 -0.00111 -0.74462 D47 1.30851 0.00001 0.00000 0.00035 0.00035 1.30885 D48 -2.88141 -0.00006 0.00000 -0.00129 -0.00130 -2.88272 D49 1.30803 0.00008 0.00000 0.00024 0.00024 1.30827 D50 -2.92313 0.00012 0.00000 0.00169 0.00169 -2.92144 D51 -0.82987 0.00005 0.00000 0.00005 0.00004 -0.82983 D52 -0.40431 0.00014 0.00000 0.00724 0.00724 -0.39707 D53 1.64096 0.00020 0.00000 0.00735 0.00735 1.64831 D54 -2.49471 0.00034 0.00000 0.00825 0.00826 -2.48646 D55 -2.54342 0.00000 0.00000 0.00663 0.00662 -2.53679 D56 -0.49815 0.00005 0.00000 0.00674 0.00674 -0.49141 D57 1.64937 0.00020 0.00000 0.00764 0.00764 1.65701 D58 1.67858 -0.00005 0.00000 0.00515 0.00514 1.68372 D59 -2.55934 0.00001 0.00000 0.00526 0.00525 -2.55409 D60 -0.41182 0.00015 0.00000 0.00616 0.00615 -0.40567 D61 -1.17400 0.00004 0.00000 0.00148 0.00148 -1.17253 D62 0.87220 -0.00005 0.00000 0.00175 0.00174 0.87394 D63 3.00320 -0.00009 0.00000 0.00327 0.00326 3.00646 D64 3.00686 0.00014 0.00000 0.00206 0.00206 3.00892 D65 -1.23013 0.00004 0.00000 0.00233 0.00233 -1.22780 D66 0.90087 0.00001 0.00000 0.00385 0.00385 0.90472 D67 0.96964 0.00009 0.00000 0.00202 0.00202 0.97166 D68 3.01584 -0.00001 0.00000 0.00229 0.00229 3.01812 D69 -1.13635 -0.00004 0.00000 0.00381 0.00381 -1.13254 D70 0.39019 0.00021 0.00000 -0.00733 -0.00733 0.38286 D71 2.42017 0.00028 0.00000 -0.00851 -0.00851 2.41166 D72 -1.78439 0.00025 0.00000 -0.01060 -0.01060 -1.79499 D73 -1.71183 -0.00002 0.00000 -0.00557 -0.00557 -1.71740 D74 0.31816 0.00004 0.00000 -0.00675 -0.00675 0.31141 D75 2.39678 0.00001 0.00000 -0.00884 -0.00884 2.38794 D76 2.52319 0.00008 0.00000 -0.00569 -0.00569 2.51750 D77 -1.73001 0.00014 0.00000 -0.00687 -0.00687 -1.73688 D78 0.34861 0.00012 0.00000 -0.00895 -0.00896 0.33965 D79 -3.04168 0.00031 0.00000 0.00965 0.00965 -3.03203 D80 -1.05358 0.00033 0.00000 0.00657 0.00657 -1.04701 D81 1.14733 0.00044 0.00000 0.00955 0.00955 1.15689 D82 1.05818 0.00013 0.00000 0.00655 0.00654 1.06473 D83 3.04629 0.00015 0.00000 0.00347 0.00346 3.04975 D84 -1.03599 0.00026 0.00000 0.00645 0.00645 -1.02954 D85 -0.95160 0.00006 0.00000 0.00766 0.00766 -0.94395 D86 1.03650 0.00007 0.00000 0.00458 0.00457 1.04107 D87 -3.04578 0.00018 0.00000 0.00756 0.00756 -3.03822 D88 1.05950 0.00041 0.00000 -0.00715 -0.00715 1.05236 D89 -2.11368 0.00045 0.00000 0.00495 0.00495 -2.10873 D90 -1.02424 0.00025 0.00000 -0.00726 -0.00726 -1.03150 D91 2.08577 0.00029 0.00000 0.00484 0.00483 2.09060 D92 -3.03325 0.00025 0.00000 -0.00366 -0.00366 -3.03691 D93 0.07676 0.00030 0.00000 0.00844 0.00843 0.08519 D94 -3.06664 -0.00142 0.00000 0.02191 0.02190 -3.04474 D95 0.08581 -0.00093 0.00000 0.02226 0.02226 0.10806 D96 0.10367 -0.00143 0.00000 0.01093 0.01092 0.11459 D97 -3.02706 -0.00094 0.00000 0.01128 0.01128 -3.01579 D98 3.04899 -0.00096 0.00000 -0.01458 -0.01460 3.03438 D99 -0.16549 -0.00028 0.00000 0.01050 0.01052 -0.15497 D100 -0.12129 -0.00097 0.00000 -0.00363 -0.00364 -0.12494 D101 2.94741 -0.00029 0.00000 0.02146 0.02148 2.96890 D102 0.74565 -0.00206 0.00000 -0.01516 -0.01516 0.73048 D103 -2.38428 -0.00250 0.00000 -0.02687 -0.02685 -2.41114 D104 -2.40637 -0.00253 0.00000 -0.01551 -0.01552 -2.42189 D105 0.74688 -0.00297 0.00000 -0.02722 -0.02721 0.71967 D106 -0.68759 -0.00008 0.00000 -0.01274 -0.01276 -0.70034 D107 2.44299 0.00050 0.00000 -0.00397 -0.00399 2.43899 D108 2.52430 -0.00073 0.00000 -0.03716 -0.03713 2.48716 D109 -0.62831 -0.00016 0.00000 -0.02839 -0.02837 -0.65668 D110 2.86950 0.00072 0.00000 0.00086 0.00088 2.87038 D111 -1.23660 -0.00034 0.00000 0.00019 0.00022 -1.23638 D112 -0.28387 0.00116 0.00000 0.01268 0.01268 -0.27119 D113 1.89321 0.00010 0.00000 0.01201 0.01203 1.90524 D114 -2.85959 -0.00177 0.00000 0.00902 0.00902 -2.85057 D115 1.22101 -0.00092 0.00000 0.00462 0.00463 1.22564 D116 0.29303 -0.00234 0.00000 0.00026 0.00026 0.29328 D117 -1.90956 -0.00149 0.00000 -0.00414 -0.00414 -1.91370 Item Value Threshold Converged? Maximum Force 0.011639 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.049705 0.001800 NO RMS Displacement 0.011348 0.001200 NO Predicted change in Energy=-3.735960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:39:47 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 -0.454196 1.396188 1.557346 2 1 0 -0.541618 0.462365 0.938200 3 1 0 -1.495979 1.626832 1.913150 4 6 0 -0.028855 2.545482 0.649223 5 1 0 0.016226 3.506819 1.226644 6 1 0 -0.862601 2.657712 -0.093930 7 6 0 1.238531 2.331387 -0.156409 8 1 0 1.587241 1.269121 -0.058398 9 1 0 0.998225 2.502452 -1.238597 10 6 0 2.339399 3.294213 0.215788 11 1 0 2.509546 3.245341 1.326410 12 1 0 2.012776 4.341580 -0.018328 13 6 0 3.631706 3.002635 -0.517213 14 1 0 3.638542 3.515944 -1.514283 15 1 0 3.726630 1.901197 -0.708343 16 6 0 4.803328 3.471854 0.311754 17 1 0 5.734419 3.534750 -0.310228 18 1 0 4.586136 4.505498 0.689718 19 6 0 5.001020 2.533263 1.478481 20 1 0 4.036125 1.995188 1.689431 21 1 0 5.762500 1.752332 1.216141 22 6 0 5.410973 3.265595 2.731064 23 1 0 6.437729 3.691312 2.581227 24 1 0 4.716692 4.127582 2.916974 25 6 0 5.423643 2.348805 3.933993 26 1 0 5.520936 1.279052 3.608983 27 1 0 6.339205 2.588504 4.537495 28 6 0 4.234246 2.485896 4.876456 29 1 0 4.460899 1.827872 5.760061 30 1 0 4.202830 3.537582 5.271751 31 6 0 2.896000 2.092666 4.369434 32 6 0 2.590837 0.806452 3.928768 33 6 0 1.811888 2.969216 4.307875 34 6 0 1.249405 0.627932 3.340694 35 1 0 3.262851 -0.027729 4.006893 36 6 0 0.603156 2.448189 3.647952 37 1 0 1.810516 3.950774 4.743186 38 6 0 0.707436 1.630028 2.441097 39 1 0 0.677643 -0.251336 3.584974 40 1 0 -0.366455 2.671112 4.060714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123838 0.000000 3 H 1.124769 1.793688 0.000000 4 C 1.525280 2.164673 2.143335 0.000000 5 H 2.187562 3.108552 2.508467 1.122327 0.000000 6 H 2.117770 2.447012 2.343555 1.122499 1.799231 7 C 2.583966 2.803631 3.501003 1.516953 2.188265 8 H 2.606577 2.485177 3.677119 2.177520 3.021046 9 H 3.339259 3.357309 4.113548 2.149561 2.837339 10 C 3.634069 4.103841 4.513460 2.521327 2.542472 11 H 3.500924 4.147923 4.359824 2.718798 2.508978 12 H 4.152594 4.742171 4.838577 2.799973 2.496596 13 C 4.855828 5.097827 5.838892 3.869014 4.045607 14 H 5.538843 5.728242 6.455954 4.367191 4.542460 15 H 4.782018 4.795757 5.850055 4.044967 4.482109 16 C 5.788044 6.165867 6.756467 4.931739 4.873869 17 H 6.808836 7.098364 7.801424 5.925751 5.921190 18 H 5.985444 6.534718 6.839271 5.014125 4.708474 19 C 5.573019 5.941495 6.574310 5.097790 5.085215 20 H 4.532023 4.885656 5.548866 4.231893 4.319582 21 H 6.236231 6.440743 7.292948 5.872842 6.008161 22 C 6.266778 6.819517 7.145664 5.868931 5.605780 23 H 7.335841 7.863646 8.225091 6.845603 6.565412 24 H 6.003931 6.708144 6.771905 5.492354 5.033582 25 C 6.411312 6.936698 7.244737 6.368526 6.157183 26 H 6.318635 6.674926 7.227302 6.415934 6.398463 27 H 7.513535 8.051157 8.318781 7.461414 7.196187 28 C 5.846832 6.512559 6.508045 6.003922 5.670547 29 H 6.481306 7.080970 7.093908 6.840579 6.567028 30 H 6.330108 7.123652 6.885317 6.345013 5.821640 31 C 4.429078 5.123326 5.053693 4.753923 4.491109 32 C 3.904313 4.344442 4.630098 4.543394 4.606744 33 C 3.895506 4.814354 4.298684 4.117477 3.606578 34 C 2.583177 3.001193 3.251587 3.543298 3.778615 35 H 4.673784 4.912337 5.455987 5.360101 5.546476 36 C 2.568139 3.549193 2.844386 3.066151 2.707013 37 H 4.669519 5.672694 4.933834 4.703048 3.972737 38 C 1.478204 2.276461 2.265784 2.142660 2.339874 39 H 2.847222 3.000230 3.323724 4.115819 4.485859 40 H 2.810691 3.828752 2.641662 3.430456 2.979397 6 7 8 9 10 6 H 0.000000 7 C 2.127239 0.000000 8 H 2.816234 1.122326 0.000000 9 H 2.190215 1.121669 1.805800 0.000000 10 C 3.279308 1.509131 2.177595 2.130932 0.000000 11 H 3.705948 2.156280 2.583367 3.068426 1.124642 12 H 3.333005 2.158563 3.102046 2.429148 1.121815 13 C 4.527354 2.511581 2.719452 2.775932 1.514056 14 H 4.797317 3.001175 3.372780 2.841556 2.174875 15 H 4.691573 2.584634 2.323560 2.843742 2.172308 16 C 5.738481 3.771952 3.915643 4.221627 2.472188 17 H 6.658577 4.656689 4.732397 4.935488 3.443938 18 H 5.806647 4.080337 4.475174 4.539130 2.596083 19 C 6.072068 4.107304 3.951448 4.837957 3.042641 20 H 5.255171 3.368485 3.095014 4.249647 2.595759 21 H 6.813807 4.762930 4.392121 5.411722 3.885322 22 C 6.907086 5.159411 5.136919 5.984392 3.970138 23 H 7.843444 6.031228 6.030080 6.752233 4.748610 24 H 6.508039 4.976907 5.178523 5.808340 3.693566 25 C 7.472379 5.852082 5.641177 6.809084 4.922540 26 H 7.507450 5.798671 5.378080 6.741710 5.069203 27 H 8.562762 6.936550 6.741229 7.867447 5.930736 28 C 7.121243 5.859003 5.730616 6.918524 5.095649 29 H 7.955972 6.755872 6.513415 7.837499 6.114726 30 H 7.431237 6.301341 6.355919 7.329776 5.393919 31 C 5.862420 4.825707 4.690072 5.934601 4.359621 32 C 5.615648 4.565396 4.137483 5.666965 4.476427 33 C 5.160020 4.545921 4.690963 5.625235 4.138727 34 C 4.514113 3.889937 3.475498 4.954475 4.249962 35 H 6.406847 5.195805 4.584330 6.248641 5.124504 36 C 4.024180 3.858823 4.011940 4.902794 3.938280 37 H 5.675848 5.191879 5.504210 6.207993 4.605227 38 C 3.153967 2.742445 2.674283 3.792866 3.222547 39 H 4.936521 4.580721 4.051336 5.563539 5.165633 40 H 4.184185 4.524988 4.769653 5.474806 4.742716 11 12 13 14 15 11 H 0.000000 12 H 1.804672 0.000000 13 C 2.171888 2.159304 0.000000 14 H 3.068778 2.358532 1.121464 0.000000 15 H 2.725480 3.060863 1.121921 1.806849 0.000000 16 C 2.518387 2.941523 1.509984 2.166352 2.160287 17 H 3.627968 3.819268 2.178851 2.417189 2.618818 18 H 2.511095 2.674019 2.150865 2.595145 3.078264 19 C 2.595693 3.800006 2.465386 3.432003 2.608789 20 H 2.006267 3.537786 2.459223 3.568550 2.419492 21 H 3.580914 4.721075 3.017956 3.882878 2.805453 22 C 3.223622 4.501627 3.712983 4.607294 4.065479 23 H 4.147780 5.173078 4.236552 4.963810 4.623402 24 H 2.860024 3.996618 3.773108 4.601364 4.368059 25 C 4.011885 5.588023 4.842703 5.850856 4.963012 26 H 4.259683 5.902851 4.854423 5.898724 4.716557 27 H 5.040713 6.522790 5.749098 6.691618 5.900573 28 C 4.019225 5.686598 5.451765 6.500570 5.638220 29 H 5.047202 6.760311 6.439860 7.512785 6.510360 30 H 4.303292 5.781668 5.841614 6.809489 6.218203 31 C 3.276888 5.009007 5.024801 6.098788 5.148828 32 C 3.567500 5.330183 5.066890 6.169752 4.898091 33 C 3.074427 4.543101 5.156969 6.126426 5.474426 34 C 3.534985 5.065268 5.118400 6.133465 4.914525 35 H 4.297143 6.070910 5.457719 6.571312 5.115594 36 C 3.107946 4.360455 5.179588 6.082955 5.388191 37 H 3.558178 4.781804 5.646902 6.533504 6.131185 38 C 2.664462 3.886540 4.380297 5.271915 4.371274 39 H 4.547937 5.988426 6.011885 6.997267 5.688787 40 H 4.009680 5.008971 6.087086 6.916237 6.331668 16 17 18 19 20 16 C 0.000000 17 H 1.121493 0.000000 18 H 1.121806 1.805769 0.000000 19 C 1.510393 2.177230 2.164252 0.000000 20 H 2.160356 3.041889 2.757461 1.124743 0.000000 21 H 2.166722 2.346829 3.039881 1.121841 1.806475 22 C 2.502966 3.070264 2.526818 1.507759 2.142228 23 H 2.805341 2.979877 2.769314 2.149711 3.072432 24 H 2.687872 3.435412 2.262860 2.166092 2.552868 25 C 3.842740 4.417744 3.984729 2.498434 2.662388 26 H 4.024309 4.527026 4.450383 2.526341 2.530256 27 H 4.582152 4.976100 4.642575 3.339365 3.710482 28 C 4.704516 5.500209 4.661694 3.483736 3.230662 29 H 5.701227 6.433016 5.735307 4.372783 4.096152 30 H 4.996648 5.788286 4.698809 4.004330 3.903817 31 C 4.690930 5.659988 4.713663 3.603171 2.914070 32 C 5.008221 5.940943 5.306185 3.846396 2.918319 33 C 5.017005 6.085471 4.811202 4.285567 3.571023 34 C 5.467426 6.472571 5.761680 4.601384 3.515945 35 H 5.317350 6.118614 5.771038 3.996596 3.171873 36 C 5.460729 6.570972 5.371014 4.904595 3.978228 37 H 5.368787 6.411480 4.943923 4.779848 4.254770 38 C 4.970187 6.038900 5.136143 4.491918 3.431984 39 H 6.449604 7.421458 6.803403 5.557238 4.463111 40 H 6.436035 7.554579 6.265520 5.957912 5.046045 21 22 23 24 25 21 H 0.000000 22 C 2.169914 0.000000 23 H 2.465571 1.121568 0.000000 24 H 3.102959 1.122323 1.806938 0.000000 25 C 2.803091 1.512515 2.158859 2.167522 0.000000 26 H 2.451130 2.174669 2.777731 3.039705 1.122260 27 H 3.473206 2.140855 2.247861 2.761774 1.122464 28 C 4.033804 2.568136 3.402417 2.601433 1.523711 29 H 4.727270 3.484898 4.181537 3.665684 2.129031 30 H 4.697622 2.826424 3.501046 2.481356 2.166372 31 C 4.275032 3.222593 4.277522 3.092805 2.577633 32 C 4.279308 3.928746 4.993682 4.070981 3.225472 33 C 5.162069 3.940505 4.990104 3.422616 3.683676 34 C 5.113318 4.964631 6.072873 4.944609 4.553863 35 H 4.147910 4.133782 5.093490 4.535216 3.212826 36 C 5.746021 4.962252 6.060157 4.502873 4.829989 37 H 5.735099 4.181076 5.113950 3.436883 4.034326 38 C 5.202801 4.988228 6.091369 4.747459 4.998798 39 H 5.956662 5.958387 7.051991 5.994586 5.422828 40 H 6.819079 5.958192 7.037514 5.409975 5.800445 26 27 28 29 30 26 H 0.000000 27 H 1.801766 0.000000 28 C 2.172218 2.134544 0.000000 29 H 2.460085 2.366699 1.124778 0.000000 30 H 3.098896 2.450302 1.123961 1.796707 0.000000 31 C 2.851410 3.482781 1.484117 2.110182 2.147036 32 C 2.985145 4.194821 2.533661 2.809637 3.444009 33 C 4.135473 4.549095 2.534699 3.229360 2.639829 34 C 4.329193 5.584106 3.836648 4.196055 4.573594 35 H 2.639121 4.073103 2.831618 2.819960 3.898060 36 C 5.054994 5.806310 3.833465 4.441619 4.096480 37 H 4.710810 4.733616 2.835153 3.544754 2.484608 38 C 4.965574 6.085259 4.370568 5.014294 4.885605 39 H 5.079385 6.405098 4.670095 4.833956 5.443166 40 H 6.066569 6.723096 4.676129 5.186731 4.805803 31 32 33 34 35 31 C 0.000000 32 C 1.393433 0.000000 33 C 1.395503 2.329813 0.000000 34 C 2.432082 1.475514 2.594886 0.000000 35 H 2.182221 1.074041 3.343286 2.219837 0.000000 36 C 2.429829 2.593268 1.472413 1.955858 3.651436 37 H 2.184155 3.340500 1.073757 3.650083 4.298824 38 C 2.953359 2.537448 2.549136 1.451620 3.424912 39 H 3.321269 2.213012 3.490136 1.076893 2.628938 40 H 3.327690 3.498563 2.212495 2.702594 4.523107 36 37 38 39 40 36 C 0.000000 37 H 2.216983 0.000000 38 C 1.461767 3.449965 0.000000 39 H 2.701287 4.503619 2.202016 0.000000 40 H 1.077131 2.615818 2.204599 3.139613 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): 0.6181120 0.5013454 0.3135448 Leave Link 202 at Thu Nov 12 14:39:47 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 Thu Nov 12 14:39:47 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= 549.551192971 ECS= 6.477537440 EG= 0.740781287 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 556.769511697 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 644.2093632055 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 Thu Nov 12 14:39:48 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 Thu Nov 12 14:39:48 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:39:48 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 Thu Nov 12 14:39:48 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= 0.150834542551252 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.150834542551252 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-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=2.61D-04 MaxDP=4.49D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.150345637653004 Delta-E= -0.000488904898 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.150345637653004 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 7.47D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D+00 0.155D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=4.00D-03 DE=-4.89D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.150185552796529 Delta-E= -0.000160084856 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.150185552796529 IErMin= 3 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.19D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.253D+00-0.851D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.253D+00-0.849D+00 0.160D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.13D-03 DE=-1.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.150135417098113 Delta-E= -0.000050135698 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.150135417098113 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.75D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.102D+00 0.366D+00-0.116D+01 0.189D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.366D+00-0.116D+01 0.189D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.50D-03 DE=-5.01D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.150095978258150 Delta-E= -0.000039438840 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.150095978258150 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 9.76D-07 BMatP= 1.50D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.294D-01 0.810D-01-0.259D-01-0.115D+01 0.212D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.293D-01 0.809D-01-0.258D-01-0.115D+01 0.212D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.30D-03 DE=-3.94D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.150061464375199 Delta-E= -0.000034513883 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.150061464375199 IErMin= 6 ErrMin= 7.79D-05 ErrMax= 7.79D-05 EMaxC= 1.00D-01 BMatC= 6.20D-07 BMatP= 9.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.280D-01 0.484D-01-0.248D+00-0.516D-01 0.124D+01 Coeff: -0.141D-01 0.280D-01 0.484D-01-0.248D+00-0.516D-01 0.124D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.22D-05 MaxDP=1.57D-03 DE=-3.45D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.150050464962419 Delta-E= -0.000010999413 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.150050464962419 IErMin= 7 ErrMin= 4.94D-05 ErrMax= 4.94D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 6.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.244D-01-0.427D-01-0.166D-01-0.361D+00-0.169D+00 Coeff-Com: 0.157D+01 Coeff: -0.678D-02 0.244D-01-0.427D-01-0.166D-01-0.361D+00-0.169D+00 Coeff: 0.157D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.45D-03 DE=-1.10D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.150042015364988 Delta-E= -0.000008449597 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.150042015364988 IErMin= 8 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-02 0.272D-01-0.605D-01 0.754D-01-0.217D+00-0.350D+00 Coeff-Com: 0.107D+01 0.467D+00 Coeff: -0.799D-02 0.272D-01-0.605D-01 0.754D-01-0.217D+00-0.350D+00 Coeff: 0.107D+01 0.467D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.16D-04 DE=-8.45D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.150041133541095 Delta-E= -0.000000881824 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.150041133541095 IErMin= 9 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.129D-01-0.169D-01-0.109D-01 0.418D-01 0.475D-01 Coeff-Com: -0.399D+00-0.461D-01 0.138D+01 Coeff: -0.440D-02 0.129D-01-0.169D-01-0.109D-01 0.418D-01 0.475D-01 Coeff: -0.399D+00-0.461D-01 0.138D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=7.54D-04 DE=-8.82D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.150040566347911 Delta-E= -0.000000567193 Rises=F Damp=F DIIS: error= 5.85D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.150040566347911 IErMin=10 ErrMin= 5.85D-06 ErrMax= 5.85D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02 0.125D-01-0.188D-01 0.285D-02 0.347D-01 0.190D-01 Coeff-Com: -0.260D+00-0.112D+00 0.893D+00 0.433D+00 Coeff: -0.417D-02 0.125D-01-0.188D-01 0.285D-02 0.347D-01 0.190D-01 Coeff: -0.260D+00-0.112D+00 0.893D+00 0.433D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=3.89D-05 DE=-5.67D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.150040514217722 Delta-E= -0.000000052130 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.150040514217722 IErMin=11 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.324D-02 0.561D-02 0.474D-02-0.146D-01-0.127D-01 Coeff-Com: 0.103D+00 0.344D-01-0.450D+00-0.116D+00 0.145D+01 Coeff: 0.106D-02-0.324D-02 0.561D-02 0.474D-02-0.146D-01-0.127D-01 Coeff: 0.103D+00 0.344D-01-0.450D+00-0.116D+00 0.145D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=6.26D-05 DE=-5.21D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.150040507805102 Delta-E= -0.000000006413 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.150040507805102 IErMin=12 ErrMin= 6.17D-07 ErrMax= 6.17D-07 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.863D-03 0.102D-02 0.210D-02-0.375D-02-0.449D-02 Coeff-Com: 0.316D-01 0.948D-02-0.127D+00-0.436D-01 0.299D+00 0.836D+00 Coeff: 0.298D-03-0.863D-03 0.102D-02 0.210D-02-0.375D-02-0.449D-02 Coeff: 0.316D-01 0.948D-02-0.127D+00-0.436D-01 0.299D+00 0.836D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=3.46D-06 DE=-6.41D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.150040507432323 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.150040507432323 IErMin=13 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 9.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.444D-03-0.829D-03-0.619D-03 0.216D-02 0.192D-02 Coeff-Com: -0.142D-01-0.552D-02 0.641D-01 0.208D-01-0.236D+00-0.210D+00 Coeff-Com: 0.138D+01 Coeff: -0.147D-03 0.444D-03-0.829D-03-0.619D-03 0.216D-02 0.192D-02 Coeff: -0.142D-01-0.552D-02 0.641D-01 0.208D-01-0.236D+00-0.210D+00 Coeff: 0.138D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=3.27D-06 DE=-3.73D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.150040507345466 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.150040507345466 IErMin=14 ErrMin= 9.90D-08 ErrMax= 9.90D-08 EMaxC= 1.00D-01 BMatC= 9.38D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-04-0.153D-03 0.280D-03 0.199D-03-0.825D-03-0.727D-03 Coeff-Com: 0.548D-02 0.209D-02-0.248D-01-0.850D-02 0.959D-01 0.886D-01 Coeff-Com: -0.721D+00 0.156D+01 Coeff: 0.521D-04-0.153D-03 0.280D-03 0.199D-03-0.825D-03-0.727D-03 Coeff: 0.548D-02 0.209D-02-0.248D-01-0.850D-02 0.959D-01 0.886D-01 Coeff: -0.721D+00 0.156D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=9.33D-07 DE=-8.69D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.150040507337394 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.150040507337394 IErMin=15 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 9.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.480D-04-0.834D-04-0.548D-05 0.122D-03 0.141D-03 Coeff-Com: -0.110D-02-0.387D-03 0.505D-02 0.138D-02-0.172D-01-0.137D-01 Coeff-Com: 0.123D+00-0.485D+00 0.139D+01 Coeff: -0.159D-04 0.480D-04-0.834D-04-0.548D-05 0.122D-03 0.141D-03 Coeff: -0.110D-02-0.387D-03 0.505D-02 0.138D-02-0.172D-01-0.137D-01 Coeff: 0.123D+00-0.485D+00 0.139D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=4.27D-07 DE=-8.07D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.150040507336144 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.150040507336144 IErMin=16 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-05-0.160D-04 0.317D-04 0.136D-05-0.240D-04-0.315D-04 Coeff-Com: 0.250D-03 0.941D-04-0.126D-02-0.183D-03 0.292D-02 0.102D-02 Coeff-Com: -0.322D-02 0.250D-01-0.428D+00 0.140D+01 Coeff: 0.495D-05-0.160D-04 0.317D-04 0.136D-05-0.240D-04-0.315D-04 Coeff: 0.250D-03 0.941D-04-0.126D-02-0.183D-03 0.292D-02 0.102D-02 Coeff: -0.322D-02 0.250D-01-0.428D+00 0.140D+01 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=9.25D-09 MaxDP=2.31D-07 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=9.25D-09 MaxDP=2.31D-07 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.150040507336 A.U. after 17 cycles Convg = 0.9250D-08 -V/T = 1.0010 KE=-1.434528805814D+02 PE=-1.085651494566D+03 EE= 5.850450524491D+02 Leave Link 502 at Thu Nov 12 14:39:48 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 Thu Nov 12 14:39:48 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 Thu Nov 12 14:39:49 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2102264602 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 Thu Nov 12 14:39:49 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 1.754D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:39:49 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:39:49 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= -230.901985896725 Leave Link 401 at Thu Nov 12 14:39:50 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 Thu Nov 12 14:39:52 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 -0.000055 CU -0.000091 UV -0.000062 TOTAL -230.564386 ITN= 1 MaxIt= 64 E= -230.5641783232 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5645658625 DE=-3.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5646783861 DE=-1.13D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5647319701 DE=-5.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5647621706 DE=-3.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5647792658 DE=-1.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5647894605 DE=-1.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5647955121 DE=-6.05D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5647991800 DE=-3.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5648014060 DE=-2.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5648027726 DE=-1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5648036151 DE=-8.42D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5648041390 DE=-5.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5648044666 DE=-3.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5648046731 DE=-2.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5648048039 DE=-1.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5648048875 DE=-8.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5648049412 DE=-5.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5648049760 DE=-3.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5648049986 DE=-2.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5648050135 DE=-1.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5648050232 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 -230.5708305479 ( 4) 0.7765978 ( 1) 0.3857842 ( 6)-0.2284212 ( 20) 0.1870076 ( 47)-0.1350911 ( 3)-0.1107545 ( 2) 0.0997825 ( 5)-0.0988985 ( 37) 0.0986124 ( 22) 0.0954832 ( 24)-0.0846895 ( 7)-0.0771923 ( 13)-0.0742246 ( 58) 0.0734803 ( 137)-0.0727322 ( 9)-0.0688268 ( 21) 0.0680243 ( 31)-0.0656995 ( 113)-0.0637614 ( 71) 0.0597959 ( 70) 0.0578353 ( 106) 0.0517200 ( 64) 0.0505708 ( 76) 0.0418437 ( 19) 0.0380697 ( 45)-0.0372788 ( 26)-0.0364589 ( 32)-0.0346694 ( 36) 0.0336729 ( 101)-0.0318669 ( 17) 0.0307351 ( 66) 0.0295358 ( 69)-0.0287525 ( 99)-0.0287347 ( 43) 0.0282824 ( 107) 0.0275309 ( 30) 0.0266712 ( 39) 0.0257543 ( 166)-0.0248238 ( 28)-0.0247713 ( 125)-0.0239801 ( 73)-0.0236452 ( 23) 0.0235055 ( 154) 0.0230954 ( 41)-0.0224438 ( 72)-0.0221015 ( 149) 0.0218356 ( 67) 0.0212713 ( 108)-0.0206209 ( 63)-0.0205881 ( ( 2) EIGENVALUE -230.5648050297 ( 1) 0.7537532 ( 4)-0.3925545 ( 3)-0.2265826 ( 2) 0.2130399 ( 13)-0.1693521 ( 9)-0.1455668 ( 31)-0.1357506 ( 6) 0.1086672 ( 64) 0.1000612 ( 20)-0.0950351 ( 36) 0.0760370 ( 17) 0.0708415 ( 47) 0.0661727 ( 101)-0.0620626 ( 30) 0.0608963 ( 69)-0.0574897 ( 43) 0.0560807 ( 37)-0.0506744 ( 41)-0.0505311 ( 23) 0.0499447 ( 73)-0.0454610 ( 22)-0.0452966 ( 67) 0.0425163 ( 24) 0.0420476 ( 5) 0.0415167 ( 78)-0.0398399 ( 7) 0.0376230 ( 137) 0.0367852 ( 57) 0.0367740 ( 58)-0.0366655 ( 48)-0.0362022 ( 105)-0.0353238 ( 42)-0.0333859 ( 113) 0.0323249 ( 62) 0.0318681 ( 21)-0.0315669 ( 33)-0.0311865 ( 71)-0.0306445 ( 70)-0.0294448 ( 84)-0.0276714 ( 38) 0.0263408 ( 106)-0.0258221 ( 85) 0.0253565 ( 60)-0.0247195 ( 88) 0.0247033 ( 50) 0.0238682 ( 14)-0.0233139 ( 160) 0.0231144 ( 135) 0.0218423 ( 34) 0.0214246 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193207D+01 2 -0.106552D-02 0.164705D+01 3 -0.773508D-03 -0.189458D+00 0.174286D+01 4 -0.352717D-01 0.798659D+00 0.261997D+00 0.432585D+00 5 0.414207D-01 0.222768D+00 0.252032D+00 0.122297D+00 0.167960D+00 6 0.156302D-04 -0.775432D-01 0.390276D-01 -0.231809D-01 -0.206523D-02 6 6 0.774743D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192085D+01 2 0.106538D-02 0.114738D+01 3 0.773524D-03 0.189458D+00 0.180505D+01 4 0.352717D-01 -0.798659D+00 -0.261997D+00 0.884090D+00 5 -0.414206D-01 -0.222768D+00 -0.252032D+00 -0.122297D+00 0.153937D+00 6 -0.156364D-04 0.775432D-01 -0.390276D-01 0.231809D-01 0.206534D-02 6 6 0.887007D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192646D+01 2 -0.671549D-07 0.139722D+01 3 0.793564D-08 0.251422D-07 0.177395D+01 4 -0.434111D-08 0.247698D-06 -0.124469D-07 0.658338D+00 5 0.248705D-07 0.458051D-07 -0.130645D-06 -0.217360D-07 0.160949D+00 6 -0.312915D-08 -0.649941D-08 -0.278140D-08 0.456221D-08 0.555797D-07 6 6 0.830875D-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 Thu Nov 12 14:45:16 2009, MaxMem= 104857600 cpu: 324.0 (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 Thu Nov 12 14:45:16 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 Thu Nov 12 14:45:16 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0060255 Derivative Coupling 0.0010467998 0.0019805166 -0.0003228388 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003140076 0.0005495990 0.0000621729 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0092757544 0.0276567735 0.0123038651 -0.0079557412 -0.0206482396 -0.0118645258 0.0436441554 -0.0028353144 0.0104052903 0.0039590619 0.0110222280 0.0327282653 0.0012739833 0.0005785731 0.0017236561 -0.0318476230 -0.0632580517 -0.0160417694 0.0035351403 0.0038512880 -0.0083743301 -0.0003920563 0.0413030129 -0.0363681359 -0.0045236015 0.0081076200 0.0073887991 0.0008496433 -0.0083080054 0.0083595513 Unscaled Gradient Difference 0.0034512702 -0.0026084819 -0.0015483561 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004686291 -0.0013379095 -0.0006479649 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0270749317 -0.0731829182 -0.0006291457 0.0698557500 0.0617543174 0.0347223853 -0.0621732229 0.0275855829 -0.0167080166 -0.1350440420 0.0612917994 -0.0126244593 0.0078156470 0.0042931635 -0.0191362269 0.0434241924 -0.0010465007 0.0639747346 0.0011821441 -0.0022245369 0.0072445730 0.0453891573 -0.0613318806 -0.0774138133 -0.0052276789 0.0050991102 0.0182105340 0.0037832221 -0.0182917456 0.0045557558 Gradient of iOther State 0.0034455898 0.0053522909 -0.0005516396 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000535281 0.0010642285 -0.0007111173 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0122531451 0.0344326785 0.0104294071 -0.0177686273 -0.0272154217 -0.0123026010 0.0474838668 -0.0070205692 0.0132318841 0.0335817072 -0.0081975431 0.0202886695 -0.0007979007 -0.0006230909 0.0044088473 -0.0354867318 -0.0375015552 -0.0247165576 0.0017674046 0.0032051564 -0.0077909478 -0.0168238994 0.0337655063 -0.0101459273 -0.0027990362 0.0056701475 0.0024462346 -0.0004027560 -0.0029318278 0.0054137481 Gradient of iVec State. 0.0068968600 0.0027438091 -0.0020999958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005221572 -0.0002736810 -0.0013590822 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0148217866 -0.0387502397 0.0098002615 0.0520871227 0.0345388956 0.0224197843 -0.0146893562 0.0205650136 -0.0034761325 -0.1014623348 0.0530942563 0.0076642102 0.0070177463 0.0036700726 -0.0147273796 0.0079374606 -0.0385480560 0.0392581769 0.0029495487 0.0009806195 -0.0005463747 0.0285652579 -0.0275663743 -0.0875597406 -0.0080267151 0.0107692577 0.0206567685 0.0033804661 -0.0212235734 0.0099695040 The angle between DerCp and UGrDif has cos=-0.329 and it is: 1.906 rad or :109.19 degrees. The length**2 of DerCp is:0.0136 and GrDif is:0.0621 But the length of DerCp is:0.1164 and GrDif is:0.2492 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1164) and UGrDif(L=0.2492) is 109.19 degs Angle of Force (L=0.1841) and UGrDif(L=0.2492) is 23.36 degs Angle of Force (L=0.1841) and DerCp (L=0.1164) is 86.35 degs Projected Gradient of iVec State. 0.0035348599 0.0034892421 -0.0006867844 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003611541 0.0004106889 -0.0008954745 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002237409 0.0002430854 0.0023187287 0.0029182727 -0.0001073857 0.0031043496 0.0053852954 0.0009500875 0.0027758969 0.0009888591 -0.0017093537 -0.0037207469 0.0001146457 -0.0000432893 -0.0009628687 -0.0051992675 0.0032460580 -0.0000989935 -0.0002598982 0.0002155433 -0.0007549405 -0.0064772940 -0.0066293296 -0.0037991896 -0.0010309362 0.0015516331 0.0017088159 -0.0001119504 -0.0016169800 0.0010112068 Projected Ivec Gradient: RMS= 0.00146 MAX= 0.00663 Leave Link 1003 at Thu Nov 12 14:46:39 2009, MaxMem= 104857600 cpu: 82.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.101462335 RMS 0.016808102 Leave Link 716 at Thu Nov 12 14:46:39 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 Thu Nov 12 14:46:40 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= 86.265691634 ECS= 2.196616394 EG= 0.229030379 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.691338407 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 119.9757602414 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 Thu Nov 12 14:46:42 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 Thu Nov 12 14:46:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:46:42 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 Thu Nov 12 14:46:42 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= 0.214557117256305 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214557117256305 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 7.15D-05 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=6.15D-04 MaxDP=4.60D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.214260563847773 Delta-E= -0.000296553409 Rises=F Damp=F DIIS: error= 7.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.214260563847773 IErMin= 2 ErrMin= 7.26D-04 ErrMax= 7.26D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 7.15D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03 Coeff-Com: -0.568D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D+00 0.156D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.00D-04 MaxDP=4.19D-03 DE=-2.97D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.214136379510350 Delta-E= -0.000124184337 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214136379510350 IErMin= 3 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.354D+00-0.117D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.353D+00-0.117D+01 0.181D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=2.67D-03 DE=-1.24D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.214078858950458 Delta-E= -0.000057520560 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.214078858950458 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.66D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.482D+00 0.162D+01-0.310D+01 0.296D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.482D+00 0.162D+01-0.309D+01 0.296D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.32D-04 MaxDP=4.05D-03 DE=-5.75D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.214020850856983 Delta-E= -0.000058008093 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.214020850856983 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 6.31D-07 BMatP= 1.39D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.119D-01-0.842D-01 0.522D+00-0.174D+01 0.229D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.118D-01-0.841D-01 0.522D+00-0.173D+01 0.228D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=8.04D-04 MaxDP=4.59D-03 DE=-5.80D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213986240193648 Delta-E= -0.000034610663 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213986240193648 IErMin= 6 ErrMin= 4.85D-05 ErrMax= 4.85D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.523D-01-0.172D+00 0.546D+00-0.111D+01 0.170D+01 Coeff: -0.164D-01 0.523D-01-0.172D+00 0.546D+00-0.111D+01 0.170D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.37D-04 MaxDP=1.94D-03 DE=-3.46D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213980435607653 Delta-E= -0.000005804586 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213980435607653 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-02-0.176D-01 0.427D-01-0.903D-01 0.114D+00-0.516D+00 Coeff-Com: 0.146D+01 Coeff: 0.485D-02-0.176D-01 0.427D-01-0.903D-01 0.114D+00-0.516D+00 Coeff: 0.146D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=8.49D-04 DE=-5.80D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213979637513461 Delta-E= -0.000000798094 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213979637513461 IErMin= 8 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.823D-02 0.279D-02 0.345D-01-0.505D-01 0.718D-01 Coeff-Com: -0.363D+00 0.131D+01 Coeff: 0.339D-02-0.823D-02 0.279D-02 0.345D-01-0.505D-01 0.718D-01 Coeff: -0.363D+00 0.131D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=1.16D-04 DE=-7.98D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213979605518887 Delta-E= -0.000000031995 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213979605518887 IErMin= 9 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.628D-02-0.660D-02-0.793D-02 0.174D-01-0.103D-01 Coeff-Com: 0.727D-01-0.525D+00 0.146D+01 Coeff: -0.227D-02 0.628D-02-0.660D-02-0.793D-02 0.174D-01-0.103D-01 Coeff: 0.727D-01-0.525D+00 0.146D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=2.15D-05 DE=-3.20D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213979602305656 Delta-E= -0.000000003213 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213979602305656 IErMin=10 ErrMin= 9.71D-07 ErrMax= 9.71D-07 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.422D-02 0.599D-02-0.272D-03-0.491D-02 0.244D-02 Coeff-Com: -0.228D-01 0.165D+00-0.672D+00 0.153D+01 Coeff: 0.140D-02-0.422D-02 0.599D-02-0.272D-03-0.491D-02 0.244D-02 Coeff: -0.228D-01 0.165D+00-0.672D+00 0.153D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=8.20D-06 DE=-3.21D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213979601861752 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213979601861752 IErMin=11 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 4.46D-12 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-04 0.332D-03-0.654D-03 0.643D-03-0.686D-03 0.115D-02 Coeff-Com: -0.223D-02 0.317D-02 0.429D-01-0.440D+00 0.140D+01 Coeff: -0.992D-04 0.332D-03-0.654D-03 0.643D-03-0.686D-03 0.115D-02 Coeff: -0.223D-02 0.317D-02 0.429D-01-0.440D+00 0.140D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=3.32D-06 DE=-4.44D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213979601807381 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213979601807381 IErMin=12 ErrMin= 8.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 4.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.151D-04 0.252D-03-0.834D-03 0.110D-02-0.112D-02 Coeff-Com: 0.431D-02-0.212D-01 0.584D-01 0.683D-02-0.574D+00 0.153D+01 Coeff: -0.106D-04-0.151D-04 0.252D-03-0.834D-03 0.110D-02-0.112D-02 Coeff: 0.431D-02-0.212D-01 0.584D-01 0.683D-02-0.574D+00 0.153D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.01D-06 DE=-5.44D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213979601802095 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213979601802095 IErMin=13 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 4.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-05-0.641D-05-0.102D-03 0.349D-03-0.470D-03 0.534D-03 Coeff-Com: -0.193D-02 0.884D-02-0.240D-01-0.209D-02 0.272D+00-0.901D+00 Coeff-Com: 0.165D+01 Coeff: 0.959D-05-0.641D-05-0.102D-03 0.349D-03-0.470D-03 0.534D-03 Coeff: -0.193D-02 0.884D-02-0.240D-01-0.209D-02 0.272D+00-0.901D+00 Coeff: 0.165D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=2.40D-07 DE=-5.29D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213979601801924 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.32D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.213979601801924 IErMin=14 ErrMin= 4.32D-09 ErrMax= 4.32D-09 EMaxC= 1.00D-01 BMatC= 1.62D-15 BMatP= 3.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-05 0.625D-05 0.198D-04-0.832D-04 0.125D-03-0.167D-03 Coeff-Com: 0.559D-03-0.233D-02 0.601D-02 0.311D-02-0.886D-01 0.305D+00 Coeff-Com: -0.702D+00 0.148D+01 Coeff: -0.404D-05 0.625D-05 0.198D-04-0.832D-04 0.125D-03-0.167D-03 Coeff: 0.559D-03-0.233D-02 0.601D-02 0.311D-02-0.886D-01 0.305D+00 Coeff: -0.702D+00 0.148D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=4.87D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=7.26D-09 MaxDP=4.87D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213979601802 A.U. after 15 cycles Convg = 0.7257D-08 -V/T = 1.0043 KE=-4.945265841876D+01 PE=-1.696599731129D+02 EE= 9.935085089206D+01 Leave Link 502 at Thu Nov 12 14:46:43 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 Thu Nov 12 14:46:43 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213979601802 ONIOM: gridpoint 2 method: high system: model energy: -230.564805029715 ONIOM: gridpoint 3 method: low system: real energy: 0.150040507336 ONIOM: extrapolated energy = -230.628744124181 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=0.1167) and UGrDif(L=0.2498) is 109.21 degs Angle of Force (L=0.1845) and UGrDif(L=0.2498) is 23.37 degs Angle of Force (L=0.1845) and DerCp (L=0.1167) is 86.28 degs Conical Intersection: SCoef= 0.04823631 EDif= -0.00602552 (' Scaled Projected Gradient of iVec State. ') 0.0026763674 0.0024312139 -0.0005501880 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002783426 0.0002497415 -0.0006708260 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012064248 -0.0032478164 0.0019973390 0.0062883771 0.0029110124 0.0048022259 0.0022807224 0.0022800393 0.0019453987 -0.0054933442 0.0011958442 -0.0044197439 0.0004854812 0.0001607604 -0.0018847623 -0.0030269898 0.0033777509 0.0030125574 -0.0002134160 0.0000978808 -0.0003837344 -0.0032804266 -0.0087595127 -0.0076138986 -0.0012684244 0.0017726584 0.0025601596 0.0000668856 -0.0024695727 0.0012054724 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:46:43 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 -0.002676367 -0.002431214 0.000550188 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 -0.000278343 -0.000249741 0.000670826 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.001206425 0.003247816 -0.001997339 32 6 -0.006288377 -0.002911012 -0.004802226 33 6 -0.002280722 -0.002280039 -0.001945399 34 6 0.005493344 -0.001195844 0.004419744 35 1 -0.000485481 -0.000160760 0.001884762 36 6 0.003026990 -0.003377751 -0.003012557 37 1 0.000213416 -0.000097881 0.000383734 38 6 0.003280427 0.008759513 0.007613899 39 1 0.001268424 -0.001772658 -0.002560160 40 1 -0.000066886 0.002469573 -0.001205472 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759513 RMS 0.001742488 Leave Link 716 at Thu Nov 12 14:46:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007613487 RMS 0.000921429 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 11 12 13 14 Eigenvalues --- 0.00391 0.00519 0.00528 0.00539 0.00562 Eigenvalues --- 0.00753 0.00941 0.01073 0.01199 0.01606 Eigenvalues --- 0.01811 0.01885 0.02067 0.02136 0.02592 Eigenvalues --- 0.02911 0.03200 0.03440 0.03499 0.03703 Eigenvalues --- 0.03738 0.03849 0.04079 0.04403 0.04728 Eigenvalues --- 0.04849 0.04911 0.04975 0.04984 0.05002 Eigenvalues --- 0.05032 0.05189 0.05351 0.05572 0.06255 Eigenvalues --- 0.06739 0.07175 0.07472 0.07888 0.07922 Eigenvalues --- 0.08233 0.08317 0.08369 0.08429 0.08752 Eigenvalues --- 0.08863 0.08984 0.09875 0.10305 0.11168 Eigenvalues --- 0.11904 0.12010 0.12128 0.12162 0.12268 Eigenvalues --- 0.12499 0.12873 0.13657 0.14227 0.14688 Eigenvalues --- 0.15903 0.16022 0.16110 0.16213 0.18046 Eigenvalues --- 0.21044 0.21818 0.21857 0.21889 0.21944 Eigenvalues --- 0.22917 0.24106 0.24956 0.28817 0.29732 Eigenvalues --- 0.29782 0.29939 0.30344 0.30376 0.30574 Eigenvalues --- 0.30645 0.30654 0.30764 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34930 0.35722 Eigenvalues --- 0.36482 0.36489 0.36499 0.37233 0.39228 Eigenvalues --- 0.42200 0.44575 0.49935 0.914181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 70.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01516263 RMS(Int)= 0.00027325 Iteration 2 RMS(Cart)= 0.00028511 RMS(Int)= 0.00004607 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12375 0.00000 0.00000 -0.00002 -0.00002 2.12372 R2 2.12550 0.00000 0.00000 0.00000 0.00000 2.12550 R3 2.88236 -0.00008 0.00000 -0.00122 -0.00121 2.88115 R4 2.79340 0.00222 0.00000 0.00528 0.00529 2.79869 R5 2.12089 0.00000 0.00000 0.00004 0.00004 2.12093 R6 2.12122 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86663 -0.00001 0.00000 -0.00014 -0.00014 2.86649 R8 2.12089 0.00000 0.00000 -0.00004 -0.00004 2.12085 R9 2.11965 0.00000 0.00000 0.00002 0.00002 2.11967 R10 2.85184 -0.00010 0.00000 -0.00036 -0.00037 2.85148 R11 2.12527 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11992 0.00000 0.00000 0.00003 0.00003 2.11995 R13 2.86115 0.00000 0.00000 0.00003 0.00003 2.86118 R14 2.11926 0.00000 0.00000 0.00002 0.00002 2.11927 R15 2.12012 0.00000 0.00000 -0.00003 -0.00003 2.12009 R16 2.85346 -0.00008 0.00000 -0.00050 -0.00051 2.85295 R17 2.11932 0.00000 0.00000 -0.00001 -0.00001 2.11931 R18 2.11991 0.00000 0.00000 0.00002 0.00002 2.11993 R19 2.85423 0.00006 0.00000 -0.00015 -0.00017 2.85406 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 -0.00001 -0.00001 2.11996 R22 2.84925 -0.00010 0.00000 -0.00051 -0.00052 2.84873 R23 2.11946 0.00000 0.00000 -0.00001 -0.00001 2.11944 R24 2.12088 0.00000 0.00000 -0.00001 -0.00001 2.12088 R25 2.85824 0.00007 0.00000 -0.00023 -0.00024 2.85800 R26 2.12076 0.00000 0.00000 0.00003 0.00003 2.12079 R27 2.12115 0.00000 0.00000 -0.00001 -0.00001 2.12114 R28 2.87940 -0.00001 0.00000 -0.00001 -0.00001 2.87939 R29 2.12552 0.00000 0.00000 0.00003 0.00003 2.12555 R30 2.12398 0.00000 0.00000 -0.00003 -0.00003 2.12395 R31 2.80457 -0.00002 0.00000 -0.00163 -0.00162 2.80295 R32 2.63321 0.00214 0.00000 0.00400 0.00399 2.63720 R33 2.63712 -0.00162 0.00000 -0.00986 -0.00988 2.62723 R34 2.78832 -0.00761 0.00000 -0.02304 -0.02302 2.76530 R35 2.02964 -0.00004 0.00000 -0.00030 -0.00030 2.02934 R36 2.78246 -0.00453 0.00000 -0.00421 -0.00422 2.77824 R37 2.02911 0.00006 0.00000 -0.00003 -0.00003 2.02908 R38 2.74317 0.00111 0.00000 -0.00422 -0.00420 2.73897 R39 2.03503 0.00019 0.00000 0.00061 0.00061 2.03564 R40 2.76234 -0.00647 0.00000 -0.02537 -0.02536 2.73698 R41 2.03548 0.00011 0.00000 0.00059 0.00059 2.03607 A1 1.84691 -0.00008 0.00000 -0.00060 -0.00059 1.84631 A2 1.89630 0.00009 0.00000 -0.00082 -0.00083 1.89546 A3 2.11993 0.00018 0.00000 -0.00104 -0.00105 2.11888 A4 1.86723 0.00028 0.00000 0.00092 0.00090 1.86814 A5 2.10168 0.00004 0.00000 0.00022 0.00020 2.10189 A6 1.58841 -0.00051 0.00000 0.00193 0.00198 1.59039 A7 1.92869 0.00004 0.00000 0.00085 0.00085 1.92954 A8 1.83629 0.00024 0.00000 0.00005 0.00004 1.83633 A9 2.02956 -0.00045 0.00000 -0.00085 -0.00084 2.02872 A10 1.85960 -0.00007 0.00000 -0.00030 -0.00030 1.85930 A11 1.93967 0.00021 0.00000 -0.00007 -0.00007 1.93960 A12 1.85779 0.00006 0.00000 0.00033 0.00033 1.85811 A13 1.92494 -0.00001 0.00000 0.00148 0.00148 1.92642 A14 1.88796 0.00001 0.00000 -0.00094 -0.00095 1.88702 A15 1.96973 0.00000 0.00000 -0.00128 -0.00127 1.96846 A16 1.87043 0.00000 0.00000 0.00024 0.00024 1.87067 A17 1.93443 -0.00011 0.00000 0.00116 0.00116 1.93559 A18 1.87227 0.00012 0.00000 -0.00072 -0.00072 1.87155 A19 1.90307 -0.00011 0.00000 -0.00054 -0.00054 1.90253 A20 1.90901 0.00009 0.00000 -0.00036 -0.00035 1.90865 A21 1.96099 0.00002 0.00000 0.00222 0.00221 1.96320 A22 1.86577 0.00000 0.00000 -0.00035 -0.00035 1.86542 A23 1.91835 -0.00002 0.00000 0.00007 0.00007 1.91842 A24 1.90422 0.00001 0.00000 -0.00117 -0.00116 1.90306 A25 1.92569 0.00007 0.00000 0.00012 0.00013 1.92581 A26 1.92171 0.00012 0.00000 0.00090 0.00090 1.92261 A27 1.91415 -0.00032 0.00000 -0.00259 -0.00261 1.91154 A28 1.87274 -0.00005 0.00000 0.00082 0.00082 1.87356 A29 1.91892 0.00020 0.00000 0.00072 0.00073 1.91965 A30 1.91022 -0.00001 0.00000 0.00012 0.00013 1.91035 A31 1.93600 0.00019 0.00000 0.00159 0.00160 1.93761 A32 1.89765 0.00005 0.00000 -0.00027 -0.00025 1.89740 A33 1.90978 -0.00039 0.00000 -0.00335 -0.00341 1.90637 A34 1.87122 -0.00006 0.00000 0.00085 0.00084 1.87206 A35 1.93328 0.00010 0.00000 0.00062 0.00064 1.93392 A36 1.91523 0.00013 0.00000 0.00066 0.00066 1.91589 A37 1.90697 -0.00003 0.00000 -0.00018 -0.00020 1.90678 A38 1.91855 0.00001 0.00000 0.00000 0.00000 1.91855 A39 1.95572 0.00004 0.00000 0.00047 0.00049 1.95621 A40 1.86831 0.00001 0.00000 -0.00004 -0.00004 1.86828 A41 1.88578 -0.00007 0.00000 -0.00095 -0.00096 1.88483 A42 1.92605 0.00005 0.00000 0.00065 0.00065 1.92669 A43 1.89894 0.00002 0.00000 -0.00074 -0.00073 1.89821 A44 1.92033 -0.00011 0.00000 0.00117 0.00119 1.92152 A45 1.94829 0.00014 0.00000 -0.00074 -0.00078 1.94751 A46 1.87226 0.00002 0.00000 0.00027 0.00027 1.87253 A47 1.90568 -0.00002 0.00000 -0.00083 -0.00082 1.90486 A48 1.91662 -0.00006 0.00000 0.00088 0.00088 1.91750 A49 1.92642 0.00020 0.00000 0.00008 0.00008 1.92650 A50 1.88074 0.00001 0.00000 -0.00094 -0.00093 1.87981 A51 2.01624 -0.00037 0.00000 0.00186 0.00184 2.01808 A52 1.86351 -0.00005 0.00000 -0.00048 -0.00049 1.86302 A53 1.90982 0.00006 0.00000 0.00077 0.00078 1.91059 A54 1.85974 0.00017 0.00000 -0.00156 -0.00156 1.85818 A55 1.85040 0.00018 0.00000 -0.00191 -0.00192 1.84848 A56 1.90027 -0.00011 0.00000 -0.00096 -0.00097 1.89930 A57 2.05864 -0.00011 0.00000 0.00743 0.00745 2.06609 A58 1.85121 -0.00001 0.00000 -0.00155 -0.00155 1.84966 A59 1.87033 -0.00006 0.00000 -0.00133 -0.00133 1.86900 A60 1.92077 0.00013 0.00000 -0.00251 -0.00253 1.91824 A61 2.15326 -0.00056 0.00000 -0.00012 -0.00012 2.15314 A62 2.15214 -0.00054 0.00000 -0.00002 -0.00006 2.15208 A63 1.97764 0.00110 0.00000 0.00037 0.00031 1.97795 A64 2.02286 -0.00081 0.00000 -0.00345 -0.00345 2.01941 A65 2.16143 0.00005 0.00000 -0.00001 -0.00002 2.16141 A66 2.09885 0.00076 0.00000 0.00337 0.00336 2.10221 A67 2.02111 -0.00045 0.00000 -0.00539 -0.00550 2.01561 A68 2.16193 -0.00008 0.00000 0.00489 0.00482 2.16674 A69 2.09917 0.00054 0.00000 0.00152 0.00144 2.10061 A70 2.09774 -0.00135 0.00000 0.00718 0.00698 2.10473 A71 2.08411 0.00066 0.00000 -0.00172 -0.00208 2.08203 A72 2.10133 0.00069 0.00000 -0.00546 -0.00582 2.09551 A73 2.10543 -0.00056 0.00000 -0.00639 -0.00660 2.09883 A74 2.08747 -0.00011 0.00000 0.00033 0.00016 2.08763 A75 2.09028 0.00067 0.00000 0.00613 0.00596 2.09624 A76 2.15879 -0.00299 0.00000 -0.00678 -0.00683 2.15196 A77 2.12478 -0.00144 0.00000 -0.00381 -0.00385 2.12093 A78 1.47200 0.00323 0.00000 -0.00210 -0.00214 1.46986 D1 3.09012 0.00011 0.00000 -0.00368 -0.00368 3.08644 D2 1.08939 0.00004 0.00000 -0.00375 -0.00375 1.08563 D3 -0.96106 0.00006 0.00000 -0.00372 -0.00372 -0.96478 D4 1.10351 0.00003 0.00000 -0.00305 -0.00304 1.10047 D5 -0.89722 -0.00004 0.00000 -0.00312 -0.00312 -0.90034 D6 -2.94767 -0.00003 0.00000 -0.00309 -0.00308 -2.95075 D7 -1.03162 0.00011 0.00000 -0.00420 -0.00419 -1.03581 D8 -3.03235 0.00005 0.00000 -0.00427 -0.00427 -3.03662 D9 1.20039 0.00006 0.00000 -0.00424 -0.00423 1.19616 D10 -0.80353 0.00046 0.00000 0.02345 0.02345 -0.78008 D11 -2.65084 -0.00053 0.00000 0.03547 0.03548 -2.61535 D12 1.58541 0.00063 0.00000 0.02105 0.02104 1.60645 D13 -0.26190 -0.00036 0.00000 0.03307 0.03307 -0.22883 D14 -2.77033 0.00064 0.00000 0.02342 0.02341 -2.74692 D15 1.66555 -0.00035 0.00000 0.03544 0.03545 1.70099 D16 0.14532 0.00011 0.00000 -0.00460 -0.00461 0.14072 D17 2.18578 0.00012 0.00000 -0.00404 -0.00404 2.18173 D18 -2.02879 0.00027 0.00000 -0.00632 -0.00632 -2.03511 D19 2.37193 -0.00003 0.00000 -0.00419 -0.00419 2.36774 D20 -1.87080 -0.00003 0.00000 -0.00363 -0.00363 -1.87443 D21 0.19782 0.00013 0.00000 -0.00591 -0.00591 0.19191 D22 -1.89324 0.00004 0.00000 -0.00440 -0.00440 -1.89764 D23 0.14722 0.00004 0.00000 -0.00384 -0.00384 0.14338 D24 2.21584 0.00019 0.00000 -0.00612 -0.00612 2.20972 D25 0.93303 -0.00005 0.00000 0.00692 0.00692 0.93995 D26 -1.10159 -0.00004 0.00000 0.00784 0.00784 -1.09374 D27 3.06421 -0.00014 0.00000 0.00810 0.00810 3.07230 D28 -1.23588 0.00005 0.00000 0.00503 0.00503 -1.23085 D29 3.01268 0.00005 0.00000 0.00595 0.00595 3.01864 D30 0.89529 -0.00004 0.00000 0.00621 0.00621 0.90150 D31 3.01078 0.00004 0.00000 0.00453 0.00453 3.01532 D32 0.97616 0.00005 0.00000 0.00546 0.00546 0.98162 D33 -1.14123 -0.00004 0.00000 0.00572 0.00571 -1.13552 D34 1.50736 0.00016 0.00000 0.00429 0.00430 1.51166 D35 -0.55656 0.00011 0.00000 0.00266 0.00266 -0.55390 D36 -2.65953 0.00025 0.00000 0.00358 0.00359 -2.65594 D37 -2.65335 0.00003 0.00000 0.00516 0.00516 -2.64820 D38 1.56592 -0.00003 0.00000 0.00352 0.00352 1.56943 D39 -0.53706 0.00011 0.00000 0.00445 0.00445 -0.53260 D40 -0.61278 0.00002 0.00000 0.00410 0.00410 -0.60868 D41 -2.67669 -0.00003 0.00000 0.00246 0.00246 -2.67424 D42 1.50352 0.00011 0.00000 0.00339 0.00340 1.50691 D43 -2.86499 -0.00003 0.00000 0.00267 0.00265 -2.86233 D44 -0.81151 0.00003 0.00000 0.00446 0.00446 -0.80705 D45 1.28010 -0.00002 0.00000 0.00311 0.00310 1.28320 D46 -0.74462 -0.00002 0.00000 0.00161 0.00160 -0.74302 D47 1.30885 0.00004 0.00000 0.00340 0.00341 1.31226 D48 -2.88272 -0.00001 0.00000 0.00205 0.00204 -2.88067 D49 1.30827 0.00003 0.00000 0.00310 0.00310 1.31137 D50 -2.92144 0.00009 0.00000 0.00490 0.00491 -2.91654 D51 -0.82983 0.00004 0.00000 0.00355 0.00354 -0.82628 D52 -0.39707 0.00007 0.00000 0.00748 0.00748 -0.38959 D53 1.64831 0.00006 0.00000 0.00732 0.00732 1.65563 D54 -2.48646 0.00016 0.00000 0.00849 0.00850 -2.47796 D55 -2.53679 0.00003 0.00000 0.00734 0.00734 -2.52945 D56 -0.49141 0.00002 0.00000 0.00718 0.00718 -0.48423 D57 1.65701 0.00012 0.00000 0.00835 0.00836 1.66537 D58 1.68372 -0.00003 0.00000 0.00551 0.00550 1.68922 D59 -2.55409 -0.00004 0.00000 0.00535 0.00534 -2.54874 D60 -0.40567 0.00006 0.00000 0.00652 0.00652 -0.39915 D61 -1.17253 -0.00003 0.00000 0.00080 0.00079 -1.17174 D62 0.87394 -0.00005 0.00000 0.00137 0.00136 0.87530 D63 3.00646 -0.00011 0.00000 0.00280 0.00278 3.00924 D64 3.00892 0.00004 0.00000 0.00137 0.00137 3.01028 D65 -1.22780 0.00002 0.00000 0.00194 0.00194 -1.22586 D66 0.90472 -0.00005 0.00000 0.00337 0.00336 0.90807 D67 0.97166 0.00004 0.00000 0.00161 0.00161 0.97326 D68 3.01812 0.00002 0.00000 0.00218 0.00218 3.02030 D69 -1.13254 -0.00004 0.00000 0.00361 0.00360 -1.12895 D70 0.38286 0.00008 0.00000 -0.00847 -0.00847 0.37439 D71 2.41166 0.00014 0.00000 -0.00954 -0.00954 2.40212 D72 -1.79499 0.00013 0.00000 -0.01104 -0.01104 -1.80603 D73 -1.71740 -0.00002 0.00000 -0.00652 -0.00652 -1.72392 D74 0.31141 0.00003 0.00000 -0.00759 -0.00759 0.30381 D75 2.38794 0.00002 0.00000 -0.00909 -0.00909 2.37885 D76 2.51750 0.00000 0.00000 -0.00687 -0.00688 2.51063 D77 -1.73688 0.00005 0.00000 -0.00794 -0.00795 -1.74482 D78 0.33965 0.00004 0.00000 -0.00944 -0.00944 0.33021 D79 -3.03203 0.00011 0.00000 0.00406 0.00405 -3.02798 D80 -1.04701 0.00013 0.00000 0.00087 0.00086 -1.04615 D81 1.15689 0.00011 0.00000 0.00254 0.00253 1.15941 D82 1.06473 0.00007 0.00000 0.00188 0.00188 1.06661 D83 3.04975 0.00009 0.00000 -0.00131 -0.00131 3.04843 D84 -1.02954 0.00008 0.00000 0.00036 0.00035 -1.02919 D85 -0.94395 0.00001 0.00000 0.00289 0.00289 -0.94106 D86 1.04107 0.00004 0.00000 -0.00030 -0.00030 1.04077 D87 -3.03822 0.00002 0.00000 0.00137 0.00136 -3.03686 D88 1.05236 0.00022 0.00000 -0.00654 -0.00654 1.04582 D89 -2.10873 0.00028 0.00000 0.00851 0.00851 -2.10022 D90 -1.03150 0.00011 0.00000 -0.00785 -0.00786 -1.03936 D91 2.09060 0.00016 0.00000 0.00719 0.00720 2.09779 D92 -3.03691 0.00009 0.00000 -0.00401 -0.00403 -3.04093 D93 0.08519 0.00015 0.00000 0.01103 0.01103 0.09622 D94 -3.04474 -0.00083 0.00000 0.02529 0.02524 -3.01950 D95 0.10806 -0.00053 0.00000 0.03362 0.03359 0.14165 D96 0.11459 -0.00087 0.00000 0.01161 0.01154 0.12613 D97 -3.01579 -0.00057 0.00000 0.01994 0.01989 -2.99590 D98 3.03438 0.00014 0.00000 -0.00531 -0.00536 3.02902 D99 -0.15497 0.00030 0.00000 0.01953 0.01954 -0.13543 D100 -0.12494 0.00017 0.00000 0.00836 0.00833 -0.11661 D101 2.96890 0.00034 0.00000 0.03320 0.03323 3.00213 D102 0.73048 -0.00185 0.00000 -0.02263 -0.02264 0.70785 D103 -2.41114 -0.00206 0.00000 -0.06867 -0.06869 -2.47982 D104 -2.42189 -0.00215 0.00000 -0.03066 -0.03070 -2.45259 D105 0.71967 -0.00235 0.00000 -0.07670 -0.07675 0.64292 D106 -0.70034 0.00051 0.00000 -0.02929 -0.02923 -0.72958 D107 2.43899 0.00097 0.00000 0.00650 0.00650 2.44549 D108 2.48716 0.00037 0.00000 -0.05328 -0.05323 2.43394 D109 -0.65668 0.00083 0.00000 -0.01749 -0.01750 -0.67418 D110 2.87038 0.00077 0.00000 0.01098 0.01103 2.88141 D111 -1.23638 0.00035 0.00000 0.00235 0.00240 -1.23397 D112 -0.27119 0.00098 0.00000 0.05748 0.05744 -0.21375 D113 1.90524 0.00056 0.00000 0.04885 0.04881 1.95405 D114 -2.85057 -0.00198 0.00000 0.00681 0.00685 -2.84372 D115 1.22564 -0.00010 0.00000 0.01782 0.01790 1.24354 D116 0.29328 -0.00244 0.00000 -0.02903 -0.02905 0.26423 D117 -1.91370 -0.00056 0.00000 -0.01801 -0.01800 -1.93169 Item Value Threshold Converged? Maximum Force 0.007613 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.118110 0.001800 NO RMS Displacement 0.015184 0.001200 NO Predicted change in Energy=-4.533770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:46:45 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 -0.454358 1.414971 1.571415 2 1 0 -0.548730 0.477019 0.959596 3 1 0 -1.494289 1.654387 1.926836 4 6 0 -0.022975 2.553175 0.653302 5 1 0 0.025997 3.520229 1.220815 6 1 0 -0.855266 2.662029 -0.091978 7 6 0 1.244483 2.324634 -0.148097 8 1 0 1.591578 1.263245 -0.036082 9 1 0 1.004707 2.482141 -1.232469 10 6 0 2.345495 3.291837 0.211319 11 1 0 2.518538 3.253575 1.321908 12 1 0 2.016568 4.336557 -0.031315 13 6 0 3.636873 2.997722 -0.522340 14 1 0 3.641939 3.506344 -1.521828 15 1 0 3.733947 1.895460 -0.707441 16 6 0 4.806726 3.473643 0.304813 17 1 0 5.738386 3.538578 -0.316098 18 1 0 4.584791 4.506907 0.681095 19 6 0 5.004425 2.536219 1.472361 20 1 0 4.042344 1.990696 1.676952 21 1 0 5.773438 1.761225 1.214448 22 6 0 5.399460 3.270601 2.728203 23 1 0 6.423279 3.705489 2.584799 24 1 0 4.696497 4.125976 2.911991 25 6 0 5.414984 2.351088 3.928860 26 1 0 5.516605 1.282457 3.601447 27 1 0 6.330116 2.592858 4.532178 28 6 0 4.227344 2.481779 4.874434 29 1 0 4.461671 1.824322 5.756476 30 1 0 4.194238 3.532562 5.271939 31 6 0 2.885919 2.086253 4.380271 32 6 0 2.580839 0.799460 3.934580 33 6 0 1.806295 2.960125 4.320120 34 6 0 1.256028 0.632593 3.335935 35 1 0 3.245709 -0.038759 4.027081 36 6 0 0.600283 2.431572 3.666212 37 1 0 1.810124 3.951992 4.731352 38 6 0 0.711946 1.646285 2.454367 39 1 0 0.703692 -0.273231 3.522473 40 1 0 -0.370114 2.657640 4.076217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123825 0.000000 3 H 1.124767 1.793274 0.000000 4 C 1.524641 2.163483 2.143472 0.000000 5 H 2.187641 3.108002 2.508207 1.122347 0.000000 6 H 2.117252 2.444185 2.345059 1.122497 1.799044 7 C 2.582686 2.802905 3.500779 1.516879 2.188167 8 H 2.606324 2.488061 3.678127 2.178520 3.020730 9 H 3.336089 3.352437 4.112343 2.148793 2.837975 10 C 3.634785 4.106051 4.513113 2.520044 2.539944 11 H 3.504402 4.153151 4.361895 2.719721 2.508801 12 H 4.148480 4.739061 4.832651 2.794439 2.489296 13 C 4.860770 5.105815 5.842246 3.869657 4.043517 14 H 5.542711 5.735502 6.457854 4.367072 4.538427 15 H 4.792280 4.809606 5.859350 4.049527 4.484076 16 C 5.789768 6.171661 6.755994 4.928967 4.867915 17 H 6.813405 7.108331 7.803366 5.924866 5.915558 18 H 5.978776 6.532274 6.829639 5.004933 4.695470 19 C 5.573627 5.944809 6.573999 5.093711 5.080973 20 H 4.534636 4.887103 5.552464 4.229783 4.321871 21 H 6.247621 6.456310 7.303340 5.877115 6.010592 22 C 6.248896 6.805368 7.125877 5.850019 5.586469 23 H 7.319516 7.853229 8.205353 6.827349 6.543698 24 H 5.973107 6.681253 6.738333 5.463405 5.004056 25 C 6.393985 6.920588 7.227140 6.351497 6.143417 26 H 6.308010 6.664563 7.217707 6.402596 6.389194 27 H 7.495507 8.034839 8.299991 7.443723 7.181020 28 C 5.828065 6.492757 6.489222 5.990681 5.663799 29 H 6.469130 7.066073 7.082971 6.832690 6.566850 30 H 6.307734 7.101294 6.861239 6.330552 5.812571 31 C 4.415625 5.107589 5.039056 4.750787 4.496399 32 C 3.895616 4.329976 4.622619 4.541162 4.614577 33 C 3.879876 4.796361 4.280961 4.117936 3.617854 34 C 2.578966 2.988033 3.254822 3.538503 3.784858 35 H 4.672699 4.906450 5.453930 5.365146 5.559502 36 C 2.556153 3.530761 2.831374 3.079101 2.737689 37 H 4.642150 5.644977 4.905451 4.684808 3.961489 38 C 1.481005 2.278339 2.268442 2.146251 2.346026 39 H 2.828026 2.949537 3.330599 4.092524 4.488567 40 H 2.797384 3.807931 2.624905 3.442059 3.009034 6 7 8 9 10 6 H 0.000000 7 C 2.127423 0.000000 8 H 2.819001 1.122305 0.000000 9 H 2.189196 1.121679 1.805952 0.000000 10 C 3.276205 1.508937 2.178252 2.130222 0.000000 11 H 3.705611 2.155705 2.581628 3.067839 1.124640 12 H 3.324929 2.158145 3.102561 2.430122 1.121831 13 C 4.525175 2.513292 2.725451 2.774600 1.514073 14 H 4.793975 3.005224 3.382738 2.843891 2.174990 15 H 4.693324 2.587370 2.332415 2.840528 2.172967 16 C 5.733612 3.770269 3.916534 4.219201 2.469707 17 H 6.655435 4.658009 4.738308 4.935940 3.442493 18 H 5.796157 4.075235 4.471578 4.536343 2.590663 19 C 6.066214 4.099734 3.942510 4.828744 3.038271 20 H 5.250370 3.357134 3.077324 4.234795 2.592363 21 H 6.816004 4.762919 4.393150 5.408134 3.885851 22 C 6.888060 5.141186 5.115732 5.968454 3.957507 23 H 7.825034 6.016262 6.014890 6.740107 4.736332 24 H 6.479895 4.952310 5.150426 5.788615 3.676497 25 C 7.455190 5.832269 5.614499 6.790216 4.911912 26 H 7.493020 5.778948 5.351432 6.720358 5.058311 27 H 8.545017 6.916689 6.714954 7.848783 5.919088 28 C 7.108492 5.843626 5.704844 6.905045 5.093347 29 H 7.948332 6.742744 6.488911 7.824875 6.113965 30 H 7.418013 6.287840 6.332355 7.320096 5.393113 31 C 5.859095 4.822578 4.675129 5.932835 4.373288 32 C 5.611519 4.558537 4.118239 5.658092 4.486647 33 C 5.161335 4.548016 4.679958 5.630476 4.157285 34 C 4.508520 3.873192 3.446856 4.935008 4.245203 35 H 6.409281 5.198331 4.576096 6.248191 5.144248 36 C 4.036796 3.869804 4.006823 4.915607 3.965111 37 H 5.659754 5.174675 5.477732 6.194862 4.599252 38 C 3.157809 2.741636 2.668859 3.791717 3.226079 39 H 4.910229 4.529287 3.976483 5.503831 5.135072 40 H 4.196337 4.534606 4.764828 5.486628 4.765940 11 12 13 14 15 11 H 0.000000 12 H 1.804449 0.000000 13 C 2.171955 2.158466 0.000000 14 H 3.068022 2.356420 1.121472 0.000000 15 H 2.727628 3.060309 1.121903 1.807385 0.000000 16 C 2.513706 2.939827 1.509715 2.166660 2.160133 17 H 3.623770 3.817041 2.179775 2.418660 2.621213 18 H 2.500177 2.670640 2.150453 2.596722 3.077600 19 C 2.591692 3.798624 2.462116 3.429677 2.603118 20 H 2.010698 3.539069 2.452630 3.562262 2.406140 21 H 3.582323 4.722111 3.018322 3.882775 2.805566 22 C 3.205880 4.493903 3.707723 4.605130 4.058152 23 H 4.128695 5.163468 4.233121 4.963860 4.620342 24 H 2.834247 3.986153 3.767014 4.599434 4.359128 25 C 4.000010 5.583395 4.836631 5.847077 4.952653 26 H 4.250884 5.897012 4.845735 5.891350 4.703207 27 H 5.026978 6.517104 5.741570 6.686684 5.888978 28 C 4.016980 5.691581 5.453441 6.504199 5.634229 29 H 5.048160 6.766711 6.440551 7.514977 6.505142 30 H 4.299831 5.789055 5.845543 6.816230 6.216506 31 C 3.294115 5.028094 5.042847 6.117434 5.161430 32 C 3.585055 5.343948 5.080522 6.182682 4.907060 33 C 3.095590 4.568782 5.177050 6.147870 5.488690 34 C 3.538331 5.063215 5.113565 6.127715 4.907526 35 H 4.322754 6.093009 5.483654 6.596601 5.137633 36 C 3.138654 4.393920 5.204361 6.109220 5.407042 37 H 3.551611 4.782625 5.643485 6.531187 6.124613 38 C 2.670134 3.888215 4.386612 5.277765 4.380822 39 H 4.535914 5.966842 5.971867 6.954385 5.637184 40 H 4.035551 5.038535 6.108874 6.939379 6.348829 16 17 18 19 20 16 C 0.000000 17 H 1.121489 0.000000 18 H 1.121819 1.806332 0.000000 19 C 1.510304 2.177616 2.164672 0.000000 20 H 2.160134 3.040517 2.759946 1.124745 0.000000 21 H 2.166644 2.345801 3.039098 1.121837 1.806448 22 C 2.503075 3.074810 2.526419 1.507484 2.141273 23 H 2.804521 2.985322 2.765212 2.148920 3.071409 24 H 2.689809 3.442547 2.265940 2.166721 2.551992 25 C 3.842372 4.419773 3.985568 2.497442 2.661787 26 H 4.021570 4.526193 4.449024 2.523342 2.525615 27 H 4.578987 4.974969 4.641184 3.335138 3.707940 28 C 4.711785 5.508329 4.670439 3.490116 3.240259 29 H 5.706133 6.437766 5.742030 4.376645 4.104392 30 H 5.005093 5.797464 4.709323 4.010722 3.914633 31 C 4.714203 5.683458 4.735993 3.625806 2.941833 32 C 5.028026 5.961639 5.324111 3.866862 2.941416 33 C 5.038748 6.106592 4.832709 4.303191 3.595281 34 C 5.465046 6.470984 5.756662 4.598606 3.515712 35 H 5.350610 6.154184 5.801021 4.031152 3.205686 36 C 5.484440 6.594267 5.393908 4.921422 3.999914 37 H 5.366814 6.409282 4.940778 4.777969 4.261320 38 C 4.972629 6.043289 5.130943 4.492403 3.437229 39 H 6.420848 7.390038 6.781304 5.531028 4.435979 40 H 6.456704 7.575108 6.284722 5.973314 5.066663 21 22 23 24 25 21 H 0.000000 22 C 2.170145 0.000000 23 H 2.465830 1.121560 0.000000 24 H 3.103789 1.122320 1.807108 0.000000 25 C 2.800796 1.512389 2.158138 2.168057 0.000000 26 H 2.448050 2.174625 2.779696 3.038672 1.122273 27 H 3.465377 2.140042 2.244752 2.764809 1.122458 28 C 4.037957 2.569513 3.400297 2.602819 1.523706 29 H 4.728079 3.484481 4.176868 3.666585 2.127550 30 H 4.700504 2.826972 3.495604 2.484705 2.165632 31 C 4.297190 3.232629 4.284688 3.097500 2.582649 32 C 4.303116 3.937830 5.003125 4.072764 3.231093 33 C 5.178879 3.942261 4.988330 3.419839 3.680577 34 C 5.116788 4.949389 6.058662 4.921411 4.538910 35 H 4.188110 4.156632 5.118254 4.548981 3.229052 36 C 5.763857 4.961444 6.058019 4.496535 4.822531 37 H 5.733754 4.166561 5.094079 3.416356 4.025158 38 C 5.212419 4.968518 6.072615 4.715393 4.978900 39 H 5.930289 5.936316 7.030158 5.972287 5.408186 40 H 6.836412 5.956580 7.033669 5.402035 5.795089 26 27 28 29 30 26 H 0.000000 27 H 1.801447 0.000000 28 C 2.172801 2.133337 0.000000 29 H 2.459808 2.362338 1.124792 0.000000 30 H 3.098736 2.447910 1.123944 1.795655 0.000000 31 C 2.858874 3.484568 1.483259 2.108445 2.144429 32 C 2.993825 4.198866 2.534660 2.811970 3.444043 33 C 4.134908 4.543656 2.529339 3.225552 2.633612 34 C 4.318025 5.569561 3.822981 4.189914 4.559715 35 H 2.661531 4.085842 2.834560 2.817879 3.899193 36 C 5.049246 5.797146 3.823335 4.432637 4.087426 37 H 4.705433 4.724113 2.832834 3.550853 2.480353 38 C 4.953071 6.064415 4.348884 4.999606 4.860360 39 H 5.058709 6.394577 4.672687 4.849011 5.452394 40 H 6.063828 6.716039 4.669550 5.183033 4.798807 31 32 33 34 35 31 C 0.000000 32 C 1.395547 0.000000 33 C 1.390273 2.327453 0.000000 34 C 2.420808 1.463334 2.586275 0.000000 35 H 2.184003 1.073880 3.339325 2.210707 0.000000 36 C 2.419351 2.580390 1.470181 1.943041 3.637449 37 H 2.182103 3.341752 1.073744 3.643160 4.299185 38 C 2.937488 2.530001 2.530773 1.449400 3.425311 39 H 3.326425 2.200950 3.508072 1.077213 2.602202 40 H 3.319742 3.490132 2.210825 2.700587 4.510782 36 37 38 39 40 36 C 0.000000 37 H 2.215833 0.000000 38 C 1.448348 3.421540 0.000000 39 H 2.710593 4.531897 2.196694 0.000000 40 H 1.077443 2.618776 2.196382 3.170126 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): 0.6154999 0.5039823 0.3137490 Leave Link 202 at Thu Nov 12 14:46:45 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 Thu Nov 12 14:46:45 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= 549.776854974 ECS= 6.500815538 EG= 0.740346536 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.018017048 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 644.4578685569 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 Thu Nov 12 14:46:45 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 Thu Nov 12 14:46:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:46:46 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 Thu Nov 12 14:46:46 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= 0.148954938413112 DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.148954938413112 IErMin= 1 ErrMin= 2.79D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-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=4.03D-04 MaxDP=8.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147785013937096 Delta-E= -0.001169924476 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147785013937096 IErMin= 2 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.560D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.552D+00 0.155D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=6.43D-03 DE=-1.17D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147429145964225 Delta-E= -0.000355867973 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147429145964225 IErMin= 3 ErrMin= 2.98D-04 ErrMax= 2.98D-04 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 5.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.254D+00-0.857D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D+00-0.854D+00 0.160D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=2.74D-03 DE=-3.56D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147349933212581 Delta-E= -0.000079212752 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147349933212581 IErMin= 4 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 4.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.124D+00 0.449D+00-0.116D+01 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.448D+00-0.116D+01 0.184D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.61D-03 DE=-7.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147298685945088 Delta-E= -0.000051247267 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147298685945088 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.12D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.384D-02 0.441D-02 0.131D+00-0.135D+01 0.221D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.384D-02 0.441D-02 0.131D+00-0.134D+01 0.221D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=3.55D-03 DE=-5.12D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147251574668530 Delta-E= -0.000047111277 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147251574668530 IErMin= 6 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 1.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.553D-02-0.272D-01 0.116D+00-0.205D+00-0.293D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.553D-02-0.272D-01 0.116D+00-0.204D+00-0.292D+00 0.140D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=2.01D-03 DE=-4.71D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147234172215690 Delta-E= -0.000017402453 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147234172215690 IErMin= 7 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.105D-01 0.360D-01-0.821D-01-0.245D+00-0.237D+00 Coeff-Com: 0.154D+01 Coeff: 0.235D-02-0.105D-01 0.360D-01-0.821D-01-0.245D+00-0.237D+00 Coeff: 0.154D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=2.34D-03 DE=-1.74D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147223702631891 Delta-E= -0.000010469584 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147223702631891 IErMin= 8 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.425D-02-0.353D-03-0.106D-01 0.164D-01-0.446D+00 Coeff-Com: 0.688D+00 0.751D+00 Coeff: -0.185D-02 0.425D-02-0.353D-03-0.106D-01 0.164D-01-0.446D+00 Coeff: 0.688D+00 0.751D+00 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.08D-04 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147222161521881 Delta-E= -0.000001541110 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147222161521881 IErMin= 9 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.129D-01-0.263D-01 0.493D-02-0.234D-01 0.713D-01 Coeff-Com: -0.281D+00-0.111D+00 0.136D+01 Coeff: -0.393D-02 0.129D-01-0.263D-01 0.493D-02-0.234D-01 0.713D-01 Coeff: -0.281D+00-0.111D+00 0.136D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=5.35D-05 MaxDP=8.31D-04 DE=-1.54D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147221358361094 Delta-E= -0.000000803161 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147221358361094 IErMin=10 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.133D-01-0.271D-01 0.168D-01 0.321D-02 0.110D-01 Coeff-Com: -0.170D+00-0.153D+00 0.846D+00 0.464D+00 Coeff: -0.409D-02 0.133D-01-0.271D-01 0.168D-01 0.321D-02 0.110D-01 Coeff: -0.170D+00-0.153D+00 0.846D+00 0.464D+00 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=4.97D-05 DE=-8.03D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147221281915336 Delta-E= -0.000000076446 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147221281915336 IErMin=11 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-03-0.304D-02 0.678D-02-0.267D-02 0.634D-02-0.146D-01 Coeff-Com: 0.590D-01 0.451D-01-0.378D+00-0.108D+00 0.139D+01 Coeff: 0.928D-03-0.304D-02 0.678D-02-0.267D-02 0.634D-02-0.146D-01 Coeff: 0.590D-01 0.451D-01-0.378D+00-0.108D+00 0.139D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=5.95D-05 DE=-7.64D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147221274152912 Delta-E= -0.000000007762 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147221274152912 IErMin=12 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 8.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-04-0.218D-03 0.643D-03 0.488D-04 0.121D-02-0.269D-02 Coeff-Com: 0.118D-01 0.651D-02-0.626D-01-0.251D-01 0.990D-01 0.971D+00 Coeff: 0.466D-04-0.218D-03 0.643D-03 0.488D-04 0.121D-02-0.269D-02 Coeff: 0.118D-01 0.651D-02-0.626D-01-0.251D-01 0.990D-01 0.971D+00 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.31D-06 DE=-7.76D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147221273670539 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147221273670539 IErMin=13 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.267D-03-0.673D-03 0.749D-04-0.210D-04 0.117D-02 Coeff-Com: -0.602D-02-0.474D-02 0.390D-01 0.144D-01-0.164D+00-0.231D+00 Coeff-Com: 0.135D+01 Coeff: -0.763D-04 0.267D-03-0.673D-03 0.749D-04-0.210D-04 0.117D-02 Coeff: -0.602D-02-0.474D-02 0.390D-01 0.144D-01-0.164D+00-0.231D+00 Coeff: 0.135D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.95D-06 DE=-4.82D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.147221273580954 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.147221273580954 IErMin=14 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 9.60D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-04-0.947D-04 0.264D-03-0.863D-04-0.148D-04-0.393D-03 Coeff-Com: 0.235D-02 0.170D-02-0.145D-01-0.594D-02 0.650D-01 0.126D+00 Coeff-Com: -0.786D+00 0.161D+01 Coeff: 0.261D-04-0.947D-04 0.264D-03-0.863D-04-0.148D-04-0.393D-03 Coeff: 0.235D-02 0.170D-02-0.145D-01-0.594D-02 0.650D-01 0.126D+00 Coeff: -0.786D+00 0.161D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=9.75D-07 DE=-8.96D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.147221273571745 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.147221273571745 IErMin=15 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 7.98D-14 BMatP= 9.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-05 0.179D-04-0.373D-04 0.300D-05-0.103D-04 0.456D-04 Coeff-Com: -0.241D-03-0.166D-03 0.156D-02 0.589D-03-0.595D-02-0.245D-01 Coeff-Com: 0.138D+00-0.460D+00 0.135D+01 Coeff: -0.531D-05 0.179D-04-0.373D-04 0.300D-05-0.103D-04 0.456D-04 Coeff: -0.241D-03-0.166D-03 0.156D-02 0.589D-03-0.595D-02-0.245D-01 Coeff: 0.138D+00-0.460D+00 0.135D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=3.26D-07 DE=-9.21D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.147221273571176 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.147221273571176 IErMin=16 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 7.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.620D-05-0.177D-04 0.137D-04-0.755D-05 0.428D-04 Coeff-Com: -0.202D-03-0.154D-03 0.124D-02 0.516D-03-0.651D-02-0.576D-02 Coeff-Com: 0.555D-01-0.121D+00-0.218D+00 0.129D+01 Coeff: -0.186D-05 0.620D-05-0.177D-04 0.137D-04-0.755D-05 0.428D-04 Coeff: -0.202D-03-0.154D-03 0.124D-02 0.516D-03-0.651D-02-0.576D-02 Coeff: 0.555D-01-0.121D+00-0.218D+00 0.129D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=1.37D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=7.37D-09 MaxDP=1.37D-07 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147221273571 A.U. after 17 cycles Convg = 0.7371D-08 -V/T = 1.0010 KE=-1.434716319541D+02 PE=-1.086079007046D+03 EE= 5.852399917172D+02 Leave Link 502 at Thu Nov 12 14:46:46 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 Thu Nov 12 14:46:46 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 Thu Nov 12 14:46:46 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8889272942 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 Thu Nov 12 14:46:47 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 1.718D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:46:47 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:46:47 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= -230.907779286911 Leave Link 401 at Thu Nov 12 14:46:48 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 Thu Nov 12 14:46:49 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 -0.000178 CU -0.000242 UV -0.000202 TOTAL -230.567430 ITN= 1 MaxIt= 64 E= -230.5668083288 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5675395163 DE=-7.31D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5675942501 DE=-5.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5676429065 DE=-4.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5676292205 DE= 1.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5676174506 DE= 1.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5676081381 DE= 9.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5676017675 DE= 6.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5675976587 DE= 4.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5675950004 DE= 2.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5675933213 DE= 1.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5675922504 DE= 1.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5675915733 DE= 6.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5675911420 DE= 4.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5675908681 DE= 2.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5675906933 DE= 1.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5675905818 DE= 1.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5675905105 DE= 7.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5675904649 DE= 4.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5675904358 DE= 2.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5675904171 DE= 1.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5675904052 DE= 1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5675903976 DE= 7.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5707833144 ( 4) 0.7231538 ( 1)-0.4815117 ( 6)-0.2107154 ( 20) 0.1686212 ( 3) 0.1375661 ( 47)-0.1233377 ( 2)-0.1230689 ( 13) 0.0928000 ( 5)-0.0907684 ( 37) 0.0877079 ( 9) 0.0876153 ( 22) 0.0864941 ( 31) 0.0809353 ( 24)-0.0805645 ( 7)-0.0673479 ( 58) 0.0671375 ( 137)-0.0658831 ( 21) 0.0635837 ( 64)-0.0618864 ( 113)-0.0595097 ( 71) 0.0552477 ( 70) 0.0537205 ( 106) 0.0472571 ( 36)-0.0449640 ( 17)-0.0406470 ( 76) 0.0404187 ( 101) 0.0386023 ( 19) 0.0373483 ( 69) 0.0365570 ( 43)-0.0357074 ( 30)-0.0354473 ( 45)-0.0352256 ( 26)-0.0335329 ( 32)-0.0299537 ( 73) 0.0296319 ( 41) 0.0292439 ( 23)-0.0288933 ( 99)-0.0275149 ( 66) 0.0262680 ( 107) 0.0258163 ( 67)-0.0250008 ( 39) 0.0241340 ( 28)-0.0239243 ( 78) 0.0235704 ( 166)-0.0220537 ( 57)-0.0215947 ( 154) 0.0213030 ( 105) 0.0212619 ( 125)-0.0212369 ( 72)-0.0199437 ( ( 2) EIGENVALUE -230.5675903928 ( 1) 0.7050073 ( 4) 0.4906591 ( 3)-0.2063474 ( 2) 0.1936944 ( 13)-0.1503599 ( 6)-0.1327984 ( 9)-0.1310140 ( 31)-0.1229037 ( 20) 0.1181829 ( 64) 0.0913950 ( 47)-0.0839586 ( 36) 0.0701653 ( 17) 0.0642232 ( 37) 0.0601301 ( 101)-0.0565720 ( 30) 0.0564286 ( 22) 0.0554104 ( 5)-0.0551554 ( 24)-0.0546071 ( 69)-0.0539197 ( 43) 0.0526910 ( 7)-0.0464708 ( 58) 0.0463041 ( 41)-0.0457915 ( 137)-0.0448328 ( 23) 0.0438567 ( 73)-0.0428427 ( 21) 0.0411844 ( 113)-0.0402291 ( 71) 0.0375558 ( 67) 0.0374792 ( 70) 0.0364496 ( 78)-0.0354756 ( 57) 0.0337746 ( 106) 0.0319241 ( 48)-0.0318066 ( 105)-0.0315810 ( 42)-0.0304107 ( 62) 0.0283904 ( 33)-0.0272670 ( 76) 0.0271968 ( 84)-0.0252365 ( 38) 0.0249712 ( 19) 0.0235750 ( 60)-0.0232328 ( 45)-0.0227276 ( 85) 0.0223825 ( 26)-0.0221834 ( 88) 0.0217836 ( 14)-0.0217636 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193149D+01 2 -0.197823D-02 0.155899D+01 3 -0.146403D-03 0.215685D+00 0.176465D+01 4 -0.248029D-01 -0.937737D+00 0.168580D+00 0.508339D+00 5 -0.471026D-01 0.133727D+00 -0.295486D+00 -0.141917D+00 0.157971D+00 6 -0.279080D-04 0.887583D-01 0.247123D-01 -0.150941D-01 0.233274D-02 6 6 0.785585D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192463D+01 2 0.197807D-02 0.124532D+01 3 0.146404D-03 -0.215685D+00 0.180077D+01 4 0.248029D-01 0.937738D+00 -0.168580D+00 0.794832D+00 5 0.471027D-01 -0.133727D+00 0.295486D+00 0.141917D+00 0.148841D+00 6 0.279234D-04 -0.887583D-01 -0.247124D-01 0.150941D-01 -0.233262D-02 6 6 0.856140D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192806D+01 2 -0.768809D-07 0.140216D+01 3 0.428567D-09 0.206900D-07 0.178271D+01 4 0.315248D-08 0.248754D-06 0.184397D-07 0.651586D+00 5 0.295642D-07 0.313772D-07 -0.134646D-06 -0.214952D-07 0.153406D+00 6 0.772431D-08 -0.570178D-08 -0.127426D-07 0.687474D-08 0.586615D-07 6 6 0.820863D-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 Thu Nov 12 14:52:14 2009, MaxMem= 104857600 cpu: 324.5 (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 Thu Nov 12 14:52:14 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 Thu Nov 12 14:52:15 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= -0.0031929 Derivative Coupling -0.0019485515 0.0002535196 0.0007104146 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000192996 0.0004065112 0.0001597999 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0078685847 0.0190393286 -0.0054684403 -0.0281246268 -0.0176883410 -0.0104435631 0.0069157156 -0.0113648217 0.0028273774 0.0590355757 -0.0317629864 -0.0094395855 -0.0041269757 -0.0020856373 0.0074120015 -0.0035013292 0.0320019483 -0.0220364937 -0.0023845993 -0.0008947002 0.0009182851 -0.0207818651 0.0057383281 0.0529088954 0.0048989930 -0.0055701290 -0.0117378721 -0.0020944525 0.0119269798 -0.0058108192 Unscaled Gradient Difference -0.0004488975 0.0046097212 0.0008976731 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006797442 0.0017341287 0.0001054100 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0295713278 0.0840329226 0.0225442429 -0.0504316175 -0.0662349865 -0.0393656916 0.1054217123 -0.0189730818 0.0248059492 0.0751824281 -0.0092481439 0.0680916869 -0.0018432789 -0.0011391348 0.0123645057 -0.0744032073 -0.1133262915 -0.0607726016 0.0055101965 0.0075333211 -0.0187399971 -0.0225868629 0.1061146042 -0.0264595403 -0.0057448948 0.0113298782 0.0036647957 -0.0004045063 -0.0064329376 0.0128635672 Gradient of iOther State 0.0038537733 0.0016850049 -0.0020596190 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002391569 -0.0003880826 -0.0017722129 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0123288717 -0.0420802339 -0.0012382952 0.0368604885 0.0352315649 0.0220566540 -0.0358406777 0.0146526154 -0.0083846683 -0.0682261248 0.0304982834 -0.0168704332 0.0039205950 0.0019732307 -0.0109594832 0.0277319469 0.0119800061 0.0322422552 -0.0003513815 -0.0015083056 0.0044841000 0.0199838970 -0.0443325378 -0.0272032535 -0.0021018659 0.0010491182 0.0086639586 0.0016013205 -0.0087606636 0.0010409974 Gradient of iVec State. 0.0034048758 0.0062947261 -0.0011619460 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004405872 0.0013460461 -0.0016668029 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0172424561 0.0419526887 0.0213059477 -0.0135711290 -0.0310034216 -0.0173090376 0.0695810346 -0.0043204664 0.0164212809 0.0069563033 0.0212501395 0.0512212537 0.0020773162 0.0008340959 0.0014050225 -0.0466712603 -0.1013462854 -0.0285303464 0.0051588151 0.0060250156 -0.0142558971 -0.0026029659 0.0617820664 -0.0536627937 -0.0078467607 0.0123789964 0.0123287542 0.0011968142 -0.0151936013 0.0139045646 The angle between DerCp and UGrDif has cos= 0.245 and it is: 1.323 rad or : 75.82 degrees. The length**2 of DerCp is:0.0117 and GrDif is:0.0749 But the length of DerCp is:0.1081 and GrDif is:0.2737 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1081) and UGrDif(L=0.2737) is 75.82 degs Angle of Force (L=0.1825) and UGrDif(L=0.2737) is 25.22 degs Angle of Force (L=0.1825) and DerCp (L=0.1081) is 100.74 degs Projected Gradient of iVec State. 0.0022793005 0.0033737820 -0.0012462686 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000033858 0.0004752550 -0.0016207257 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0030796341 -0.0007277247 0.0021042374 -0.0001952345 0.0006721112 0.0015675315 0.0035999942 0.0001371734 0.0017753657 -0.0004456189 0.0042035792 -0.0015879390 0.0002949046 0.0000732389 -0.0014957861 0.0009070980 -0.0015147636 -0.0037230267 -0.0003025134 0.0002921511 -0.0009529361 -0.0026116391 -0.0055288718 0.0029472337 -0.0003844319 0.0006607501 0.0012560396 -0.0000656111 -0.0021166808 0.0009762746 Projected Ivec Gradient: RMS= 0.00111 MAX= 0.00553 Leave Link 1003 at Thu Nov 12 14:53:36 2009, MaxMem= 104857600 cpu: 81.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.101346285 RMS 0.016658167 Leave Link 716 at Thu Nov 12 14:53:36 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 14:53:37 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= 86.465355946 ECS= 2.219544727 EG= 0.228738114 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.913638787 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 120.1980606216 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 Thu Nov 12 14:53:39 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 Thu Nov 12 14:53:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:53:39 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 14:53:39 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= 0.212444203412204 DIIS: error= 2.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212444203412204 IErMin= 1 ErrMin= 2.81D-03 ErrMax= 2.81D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-03 MaxDP=8.51D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211594383648503 Delta-E= -0.000849819764 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211594383648503 IErMin= 2 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.562D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.94D-04 MaxDP=6.53D-03 DE=-8.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211299481346529 Delta-E= -0.000294902302 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211299481346529 IErMin= 3 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.300D+00-0.101D+01 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.299D+00-0.101D+01 0.171D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.02D-04 MaxDP=3.39D-03 DE=-2.95D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211210933853238 Delta-E= -0.000088547493 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211210933853238 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 4.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.367D+00 0.127D+01-0.253D+01 0.262D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.366D+00 0.127D+01-0.252D+01 0.262D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.36D-04 MaxDP=3.90D-03 DE=-8.85D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211136323968574 Delta-E= -0.000074609885 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211136323968574 IErMin= 5 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.13D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.180D+00-0.657D+00 0.150D+01-0.271D+01 0.269D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D+00-0.656D+00 0.150D+01-0.271D+01 0.268D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.46D-04 MaxDP=5.14D-03 DE=-7.46D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211078666318173 Delta-E= -0.000057657650 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211078666318173 IErMin= 6 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02 0.303D-01-0.106D+00 0.509D+00-0.136D+01 0.193D+01 Coeff: -0.413D-02 0.303D-01-0.106D+00 0.509D+00-0.136D+01 0.193D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.14D-04 MaxDP=3.34D-03 DE=-5.77D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211064051547425 Delta-E= -0.000014614771 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211064051547425 IErMin= 7 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01-0.624D-01 0.946D-01-0.138D+00 0.267D+00-0.595D+00 Coeff-Com: 0.141D+01 Coeff: 0.201D-01-0.624D-01 0.946D-01-0.138D+00 0.267D+00-0.595D+00 Coeff: 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=7.19D-04 DE=-1.46D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211063223321943 Delta-E= -0.000000828225 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211063223321943 IErMin= 8 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02 0.164D-01-0.260D-01 0.353D-01-0.652D-01 0.134D+00 Coeff-Com: -0.485D+00 0.140D+01 Coeff: -0.529D-02 0.164D-01-0.260D-01 0.353D-01-0.652D-01 0.134D+00 Coeff: -0.485D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=1.58D-04 DE=-8.28D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211063169480738 Delta-E= -0.000000053841 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211063169480738 IErMin= 9 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.683D-02 0.108D-01-0.144D-01 0.282D-01-0.528D-01 Coeff-Com: 0.157D+00-0.579D+00 0.145D+01 Coeff: 0.217D-02-0.683D-02 0.108D-01-0.144D-01 0.282D-01-0.528D-01 Coeff: 0.157D+00-0.579D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=2.48D-05 DE=-5.38D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211063166018363 Delta-E= -0.000000003462 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211063166018363 IErMin=10 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-04-0.507D-03 0.180D-02-0.209D-02-0.279D-02 0.114D-01 Coeff-Com: -0.474D-01 0.194D+00-0.675D+00 0.152D+01 Coeff: 0.805D-04-0.507D-03 0.180D-02-0.209D-02-0.279D-02 0.114D-01 Coeff: -0.474D-01 0.194D+00-0.675D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=9.77D-06 DE=-3.46D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211063165594737 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211063165594737 IErMin=11 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.408D-03-0.102D-02 0.179D-02-0.156D-02 0.278D-03 Coeff-Com: 0.654D-02-0.355D-01 0.163D+00-0.658D+00 0.152D+01 Coeff: -0.100D-03 0.408D-03-0.102D-02 0.179D-02-0.156D-02 0.278D-03 Coeff: 0.654D-02-0.355D-01 0.163D+00-0.658D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=4.03D-06 DE=-4.24D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211063165536828 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 9.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211063165536828 IErMin=12 ErrMin= 9.71D-08 ErrMax= 9.71D-08 EMaxC= 1.00D-01 BMatC= 6.36D-13 BMatP= 4.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.578D-03 0.107D-02-0.148D-02 0.172D-02-0.222D-02 Coeff-Com: 0.430D-02-0.117D-01 0.220D-01 0.674D-01-0.626D+00 0.155D+01 Coeff: 0.172D-03-0.578D-03 0.107D-02-0.148D-02 0.172D-02-0.222D-02 Coeff: 0.430D-02-0.117D-01 0.220D-01 0.674D-01-0.626D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=2.05D-06 DE=-5.79D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211063165528714 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211063165528714 IErMin=13 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 6.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-04 0.249D-03-0.457D-03 0.674D-03-0.888D-03 0.129D-02 Coeff-Com: -0.269D-02 0.803D-02-0.196D-01-0.708D-02 0.298D+00-0.102D+01 Coeff-Com: 0.174D+01 Coeff: -0.750D-04 0.249D-03-0.457D-03 0.674D-03-0.888D-03 0.129D-02 Coeff: -0.269D-02 0.803D-02-0.196D-01-0.708D-02 0.298D+00-0.102D+01 Coeff: 0.174D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=5.69D-07 DE=-8.11D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211063165527861 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.66D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211063165527861 IErMin=14 ErrMin= 7.66D-09 ErrMax= 7.66D-09 EMaxC= 1.00D-01 BMatC= 3.11D-15 BMatP= 5.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.981D-04 0.179D-03-0.269D-03 0.353D-03-0.515D-03 Coeff-Com: 0.119D-02-0.389D-02 0.104D-01-0.533D-02-0.104D+00 0.413D+00 Coeff-Com: -0.876D+00 0.157D+01 Coeff: 0.296D-04-0.981D-04 0.179D-03-0.269D-03 0.353D-03-0.515D-03 Coeff: 0.119D-02-0.389D-02 0.104D-01-0.533D-02-0.104D+00 0.413D+00 Coeff: -0.876D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.27D-07 DE=-8.53D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.211063165527961 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.02D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.211063165527861 IErMin=15 ErrMin= 2.02D-09 ErrMax= 2.02D-09 EMaxC= 1.00D-01 BMatC= 2.48D-16 BMatP= 3.11D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.330D-04-0.597D-04 0.924D-04-0.124D-03 0.189D-03 Coeff-Com: -0.441D-03 0.146D-02-0.392D-02 0.191D-02 0.408D-01-0.162D+00 Coeff-Com: 0.360D+00-0.836D+00 0.160D+01 Coeff: -0.100D-04 0.330D-04-0.597D-04 0.924D-04-0.124D-03 0.189D-03 Coeff: -0.441D-03 0.146D-02-0.392D-02 0.191D-02 0.408D-01-0.162D+00 Coeff: 0.360D+00-0.836D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=3.30D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.19D-09 MaxDP=3.30D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211063165528 A.U. after 16 cycles Convg = 0.4189D-08 -V/T = 1.0043 KE=-4.947063829718D+01 PE=-1.700466482590D+02 EE= 9.953028910010D+01 Leave Link 502 at Thu Nov 12 14:53:39 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 Thu Nov 12 14:53:39 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211063165528 ONIOM: gridpoint 2 method: high system: model energy: -230.567590392821 ONIOM: gridpoint 3 method: low system: real energy: 0.147221273571 ONIOM: extrapolated energy = -230.631432284778 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=0.1083) and UGrDif(L=0.2744) is 75.77 degs Angle of Force (L=0.1831) and UGrDif(L=0.2744) is 25.20 degs Angle of Force (L=0.1831) and DerCp (L=0.1083) is 100.72 degs Conical Intersection: SCoef= 0.02327455 EDif= -0.00319292 (' Scaled Projected Gradient of iVec State. ') 0.0016395398 0.0025158771 -0.0008867011 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000083781 0.0003722589 -0.0011712768 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037499878 0.0013024014 0.0021393993 -0.0013672530 -0.0008223636 0.0006794757 0.0059292097 -0.0003055813 0.0023262286 0.0013414273 0.0039267207 -0.0001158754 0.0002448531 0.0000433894 -0.0012072355 -0.0007335750 -0.0039268230 -0.0051077702 -0.0001871621 0.0004553612 -0.0013619832 -0.0025302322 -0.0022275545 0.0021516173 -0.0004990796 0.0008963788 0.0013091268 -0.0000793622 -0.0022300651 0.0012449945 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 14:53:39 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 -0.001639540 -0.002515877 0.000886701 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 0.000008378 -0.000372259 0.001171277 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.003749988 -0.001302401 -0.002139399 32 6 0.001367253 0.000822364 -0.000679476 33 6 -0.005929210 0.000305581 -0.002326229 34 6 -0.001341427 -0.003926721 0.000115875 35 1 -0.000244853 -0.000043389 0.001207235 36 6 0.000733575 0.003926823 0.005107770 37 1 0.000187162 -0.000455361 0.001361983 38 6 0.002530232 0.002227555 -0.002151617 39 1 0.000499080 -0.000896379 -0.001309127 40 1 0.000079362 0.002230065 -0.001244994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929210 RMS 0.001167273 Leave Link 716 at Thu Nov 12 14:53:39 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004167508 RMS 0.000650949 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 11 12 13 14 15 Eigenvalues --- 0.00379 0.00520 0.00528 0.00540 0.00580 Eigenvalues --- 0.00771 0.00936 0.01078 0.01218 0.01740 Eigenvalues --- 0.01814 0.01888 0.02065 0.02145 0.02491 Eigenvalues --- 0.02842 0.03145 0.03448 0.03520 0.03702 Eigenvalues --- 0.03737 0.03855 0.04072 0.04384 0.04740 Eigenvalues --- 0.04853 0.04931 0.04976 0.04989 0.05004 Eigenvalues --- 0.05037 0.05172 0.05362 0.05575 0.06254 Eigenvalues --- 0.06736 0.07186 0.07526 0.07856 0.07897 Eigenvalues --- 0.08226 0.08321 0.08390 0.08417 0.08865 Eigenvalues --- 0.08925 0.08978 0.09853 0.10370 0.11128 Eigenvalues --- 0.11886 0.12001 0.12084 0.12163 0.12274 Eigenvalues --- 0.12486 0.12894 0.13709 0.14207 0.14696 Eigenvalues --- 0.16000 0.16012 0.16059 0.16200 0.18330 Eigenvalues --- 0.21049 0.21817 0.21870 0.21892 0.21948 Eigenvalues --- 0.23062 0.24118 0.24970 0.27177 0.29742 Eigenvalues --- 0.29790 0.29925 0.30345 0.30375 0.30575 Eigenvalues --- 0.30645 0.30654 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34983 0.35845 Eigenvalues --- 0.36484 0.36493 0.36510 0.37254 0.39915 Eigenvalues --- 0.41889 0.44897 0.52831 0.911011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 69.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365257 RMS(Int)= 0.00007762 Iteration 2 RMS(Cart)= 0.00013675 RMS(Int)= 0.00003082 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 R2 2.12550 0.00000 0.00000 0.00000 0.00000 2.12550 R3 2.88115 -0.00006 0.00000 -0.00012 -0.00014 2.88102 R4 2.79869 0.00102 0.00000 0.00353 0.00355 2.80224 R5 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86649 0.00005 0.00000 0.00026 0.00027 2.86676 R8 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 R9 2.11967 0.00000 0.00000 0.00000 0.00000 2.11966 R10 2.85148 0.00008 0.00000 0.00080 0.00077 2.85225 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.86118 0.00006 0.00000 0.00030 0.00031 2.86150 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 R16 2.85295 0.00013 0.00000 0.00096 0.00094 2.85389 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11993 0.00000 0.00000 0.00000 0.00000 2.11993 R19 2.85406 0.00010 0.00000 0.00043 0.00044 2.85450 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R22 2.84873 0.00010 0.00000 0.00081 0.00079 2.84952 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 R25 2.85800 0.00009 0.00000 0.00037 0.00038 2.85838 R26 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87939 -0.00003 0.00000 -0.00018 -0.00019 2.87920 R29 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 R30 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 R31 2.80295 0.00018 0.00000 -0.00028 -0.00027 2.80269 R32 2.63720 0.00040 0.00000 -0.00097 -0.00096 2.63624 R33 2.62723 0.00417 0.00000 0.00385 0.00380 2.63103 R34 2.76530 0.00125 0.00000 0.00023 0.00026 2.76556 R35 2.02934 -0.00002 0.00000 0.00007 0.00007 2.02941 R36 2.77824 -0.00331 0.00000 -0.00297 -0.00298 2.77526 R37 2.02908 0.00010 0.00000 0.00018 0.00018 2.02926 R38 2.73897 0.00189 0.00000 0.00717 0.00718 2.74615 R39 2.03564 0.00027 0.00000 0.00014 0.00014 2.03578 R40 2.73698 0.00405 0.00000 0.00297 0.00300 2.73998 R41 2.03607 -0.00008 0.00000 -0.00033 -0.00033 2.03574 A1 1.84631 -0.00013 0.00000 0.00098 0.00097 1.84728 A2 1.89546 0.00024 0.00000 0.00006 0.00005 1.89551 A3 2.11888 0.00019 0.00000 -0.00054 -0.00050 2.11838 A4 1.86814 0.00036 0.00000 0.00123 0.00129 1.86942 A5 2.10189 0.00016 0.00000 0.00257 0.00255 2.10444 A6 1.59039 -0.00083 0.00000 -0.00533 -0.00539 1.58500 A7 1.92954 0.00003 0.00000 -0.00115 -0.00116 1.92838 A8 1.83633 0.00019 0.00000 0.00181 0.00185 1.83818 A9 2.02872 -0.00035 0.00000 -0.00116 -0.00124 2.02748 A10 1.85930 -0.00005 0.00000 0.00041 0.00040 1.85971 A11 1.93960 0.00013 0.00000 -0.00175 -0.00170 1.93790 A12 1.85811 0.00008 0.00000 0.00240 0.00239 1.86050 A13 1.92642 -0.00001 0.00000 -0.00011 -0.00012 1.92630 A14 1.88702 -0.00004 0.00000 0.00065 0.00062 1.88764 A15 1.96846 0.00009 0.00000 -0.00102 -0.00096 1.96750 A16 1.87067 0.00001 0.00000 0.00001 0.00002 1.87069 A17 1.93559 -0.00012 0.00000 -0.00040 -0.00045 1.93514 A18 1.87155 0.00008 0.00000 0.00099 0.00100 1.87255 A19 1.90253 -0.00003 0.00000 -0.00001 -0.00002 1.90250 A20 1.90865 0.00007 0.00000 -0.00056 -0.00053 1.90813 A21 1.96320 -0.00005 0.00000 0.00113 0.00110 1.96430 A22 1.86542 -0.00001 0.00000 -0.00008 -0.00008 1.86533 A23 1.91842 0.00003 0.00000 -0.00014 -0.00013 1.91829 A24 1.90306 0.00000 0.00000 -0.00040 -0.00041 1.90265 A25 1.92581 -0.00011 0.00000 -0.00115 -0.00116 1.92465 A26 1.92261 -0.00003 0.00000 0.00043 0.00045 1.92306 A27 1.91154 0.00025 0.00000 0.00166 0.00164 1.91318 A28 1.87356 0.00004 0.00000 -0.00027 -0.00027 1.87329 A29 1.91965 -0.00002 0.00000 -0.00094 -0.00091 1.91874 A30 1.91035 -0.00013 0.00000 0.00023 0.00021 1.91056 A31 1.93761 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1.92503 A50 1.87981 0.00008 0.00000 0.00203 0.00203 1.88184 A51 2.01808 -0.00010 0.00000 -0.00112 -0.00117 2.01690 A52 1.86302 -0.00002 0.00000 0.00034 0.00034 1.86336 A53 1.91059 0.00004 0.00000 -0.00092 -0.00092 1.90967 A54 1.85818 0.00002 0.00000 0.00147 0.00150 1.85967 A55 1.84848 0.00012 0.00000 0.00161 0.00164 1.85012 A56 1.89930 0.00012 0.00000 0.00055 0.00053 1.89982 A57 2.06609 -0.00041 0.00000 -0.00449 -0.00451 2.06158 A58 1.84966 -0.00005 0.00000 0.00078 0.00077 1.85043 A59 1.86900 0.00017 0.00000 0.00251 0.00250 1.87150 A60 1.91824 0.00008 0.00000 -0.00030 -0.00029 1.91795 A61 2.15314 -0.00049 0.00000 -0.00017 -0.00018 2.15296 A62 2.15208 -0.00030 0.00000 0.00108 0.00104 2.15313 A63 1.97795 0.00079 0.00000 -0.00097 -0.00101 1.97694 A64 2.01941 0.00015 0.00000 -0.00082 -0.00081 2.01859 A65 2.16141 -0.00040 0.00000 -0.00148 -0.00155 2.15986 A66 2.10221 0.00024 0.00000 0.00202 0.00195 2.10416 A67 2.01561 0.00047 0.00000 0.00227 0.00227 2.01788 A68 2.16674 -0.00087 0.00000 -0.00403 -0.00404 2.16270 A69 2.10061 0.00039 0.00000 0.00164 0.00163 2.10224 A70 2.10473 -0.00154 0.00000 -0.00199 -0.00200 2.10273 A71 2.08203 0.00086 0.00000 0.00126 0.00118 2.08321 A72 2.09551 0.00068 0.00000 -0.00004 -0.00011 2.09539 A73 2.09883 -0.00115 0.00000 -0.00074 -0.00070 2.09813 A74 2.08763 0.00030 0.00000 -0.00084 -0.00091 2.08672 A75 2.09624 0.00086 0.00000 0.00113 0.00106 2.09730 A76 2.15196 -0.00270 0.00000 -0.01791 -0.01796 2.13401 A77 2.12093 -0.00055 0.00000 -0.00571 -0.00597 2.11496 A78 1.46986 0.00244 0.00000 -0.00167 -0.00175 1.46811 D1 3.08644 0.00013 0.00000 -0.00994 -0.00992 3.07652 D2 1.08563 0.00007 0.00000 -0.01085 -0.01084 1.07480 D3 -0.96478 0.00004 0.00000 -0.01445 -0.01442 -0.97920 D4 1.10047 -0.00001 0.00000 -0.01172 -0.01171 1.08875 D5 -0.90034 -0.00007 0.00000 -0.01263 -0.01263 -0.91297 D6 -2.95075 -0.00011 0.00000 -0.01624 -0.01622 -2.96696 D7 -1.03581 0.00005 0.00000 -0.01274 -0.01269 -1.04851 D8 -3.03662 -0.00001 0.00000 -0.01365 -0.01361 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0.00118 0.00119 3.07349 D28 -1.23085 0.00003 0.00000 0.00184 0.00185 -1.22901 D29 3.01864 0.00002 0.00000 0.00225 0.00225 3.02089 D30 0.90150 0.00001 0.00000 0.00240 0.00241 0.90390 D31 3.01532 0.00004 0.00000 0.00146 0.00148 3.01679 D32 0.98162 0.00003 0.00000 0.00187 0.00189 0.98351 D33 -1.13552 0.00002 0.00000 0.00203 0.00204 -1.13348 D34 1.51166 0.00004 0.00000 -0.00055 -0.00052 1.51113 D35 -0.55390 0.00008 0.00000 0.00023 0.00025 -0.55365 D36 -2.65594 0.00010 0.00000 -0.00137 -0.00133 -2.65727 D37 -2.64820 -0.00002 0.00000 0.00011 0.00011 -2.64808 D38 1.56943 0.00002 0.00000 0.00089 0.00089 1.57032 D39 -0.53260 0.00005 0.00000 -0.00071 -0.00069 -0.53330 D40 -0.60868 -0.00001 0.00000 -0.00030 -0.00029 -0.60897 D41 -2.67424 0.00003 0.00000 0.00047 0.00048 -2.67376 D42 1.50691 0.00005 0.00000 -0.00113 -0.00110 1.50581 D43 -2.86233 0.00002 0.00000 0.00840 0.00840 -2.85393 D44 -0.80705 0.00002 0.00000 0.00771 0.00773 -0.79933 D45 1.28320 0.00009 0.00000 0.00980 0.00983 1.29303 D46 -0.74302 0.00002 0.00000 0.00744 0.00744 -0.73558 D47 1.31226 0.00002 0.00000 0.00675 0.00676 1.31902 D48 -2.88067 0.00009 0.00000 0.00885 0.00886 -2.87181 D49 1.31137 -0.00002 0.00000 0.00669 0.00669 1.31806 D50 -2.91654 -0.00002 0.00000 0.00601 0.00602 -2.91052 D51 -0.82628 0.00005 0.00000 0.00810 0.00812 -0.81816 D52 -0.38959 -0.00003 0.00000 -0.00439 -0.00438 -0.39397 D53 1.65563 -0.00007 0.00000 -0.00490 -0.00489 1.65074 D54 -2.47796 -0.00009 0.00000 -0.00553 -0.00551 -2.48347 D55 -2.52945 0.00003 0.00000 -0.00301 -0.00300 -2.53245 D56 -0.48423 -0.00001 0.00000 -0.00352 -0.00351 -0.48774 D57 1.66537 -0.00003 0.00000 -0.00416 -0.00413 1.66123 D58 1.68922 0.00003 0.00000 -0.00231 -0.00231 1.68691 D59 -2.54874 -0.00001 0.00000 -0.00282 -0.00283 -2.55157 D60 -0.39915 -0.00003 0.00000 -0.00346 -0.00345 -0.40260 D61 -1.17174 0.00000 0.00000 0.00104 0.00105 -1.17069 D62 0.87530 0.00002 0.00000 0.00134 0.00134 0.87664 D63 3.00924 0.00001 0.00000 0.00066 0.00066 3.00989 D64 3.01028 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-0.01253 1.05408 D83 3.04843 0.00004 0.00000 -0.01059 -0.01058 3.03785 D84 -1.02919 -0.00007 0.00000 -0.01420 -0.01419 -1.04338 D85 -0.94106 -0.00003 0.00000 -0.01326 -0.01326 -0.95432 D86 1.04077 0.00003 0.00000 -0.01132 -0.01131 1.02945 D87 -3.03686 -0.00008 0.00000 -0.01493 -0.01492 -3.05177 D88 1.04582 0.00013 0.00000 0.00905 0.00909 1.05491 D89 -2.10022 -0.00004 0.00000 -0.00704 -0.00702 -2.10723 D90 -1.03936 0.00010 0.00000 0.00790 0.00793 -1.03143 D91 2.09779 -0.00006 0.00000 -0.00819 -0.00818 2.08962 D92 -3.04093 0.00003 0.00000 0.00578 0.00581 -3.03512 D93 0.09622 -0.00014 0.00000 -0.01031 -0.01030 0.08592 D94 -3.01950 -0.00057 0.00000 -0.01449 -0.01450 -3.03400 D95 0.14165 -0.00022 0.00000 0.00228 0.00228 0.14393 D96 0.12613 -0.00042 0.00000 0.00015 0.00014 0.12627 D97 -2.99590 -0.00006 0.00000 0.01692 0.01692 -2.97898 D98 3.02902 0.00056 0.00000 0.00988 0.00986 3.03888 D99 -0.13543 0.00036 0.00000 0.00378 0.00378 -0.13165 D100 -0.11661 0.00040 0.00000 -0.00476 -0.00479 -0.12140 D101 3.00213 0.00021 0.00000 -0.01086 -0.01086 2.99126 D102 0.70785 -0.00092 0.00000 0.00465 0.00471 0.71255 D103 -2.47982 -0.00074 0.00000 -0.01460 -0.01457 -2.49440 D104 -2.45259 -0.00128 0.00000 -0.01156 -0.01154 -2.46413 D105 0.64292 -0.00109 0.00000 -0.03081 -0.03082 0.61210 D106 -0.72958 0.00139 0.00000 0.00477 0.00476 -0.72481 D107 2.44549 0.00105 0.00000 0.02006 0.02006 2.46555 D108 2.43394 0.00159 0.00000 0.01070 0.01070 2.44463 D109 -0.67418 0.00126 0.00000 0.02599 0.02599 -0.64819 D110 2.88141 0.00062 0.00000 0.00931 0.00930 2.89071 D111 -1.23397 0.00084 0.00000 -0.00478 -0.00480 -1.23878 D112 -0.21375 0.00044 0.00000 0.02867 0.02869 -0.18506 D113 1.95405 0.00065 0.00000 0.01458 0.01458 1.96863 D114 -2.84372 -0.00232 0.00000 -0.02593 -0.02590 -2.86962 D115 1.24354 -0.00053 0.00000 -0.00121 -0.00119 1.24235 D116 0.26423 -0.00199 0.00000 -0.04133 -0.04132 0.22291 D117 -1.93169 -0.00021 0.00000 -0.01661 -0.01661 -1.94831 Item Value Threshold Converged? Maximum Force 0.004168 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.069156 0.001800 NO RMS Displacement 0.013661 0.001200 NO Predicted change in Energy=-2.182856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 14:53:41 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 -0.460351 1.424799 1.576974 2 1 0 -0.561273 0.479621 0.977441 3 1 0 -1.496329 1.670458 1.939607 4 6 0 -0.033713 2.550753 0.641816 5 1 0 0.011158 3.525797 1.195833 6 1 0 -0.865106 2.645984 -0.106326 7 6 0 1.238083 2.316053 -0.151160 8 1 0 1.584843 1.255731 -0.028492 9 1 0 1.004620 2.464681 -1.238158 10 6 0 2.336943 3.286292 0.208376 11 1 0 2.503760 3.255134 1.320139 12 1 0 2.008245 4.329131 -0.042515 13 6 0 3.633180 2.989869 -0.516069 14 1 0 3.642033 3.492924 -1.518344 15 1 0 3.733196 1.886828 -0.694858 16 6 0 4.799332 3.473136 0.312963 17 1 0 5.730755 3.542896 -0.307780 18 1 0 4.571481 4.505486 0.688217 19 6 0 5.004300 2.537592 1.481066 20 1 0 4.045208 1.988036 1.688866 21 1 0 5.775657 1.765617 1.221102 22 6 0 5.401225 3.273607 2.735856 23 1 0 6.422683 3.712933 2.589173 24 1 0 4.695129 4.125809 2.922358 25 6 0 5.424316 2.353290 3.936028 26 1 0 5.532429 1.286047 3.606183 27 1 0 6.337689 2.599503 4.540214 28 6 0 4.234223 2.473671 4.879726 29 1 0 4.463437 1.805117 5.754741 30 1 0 4.199829 3.519786 5.289253 31 6 0 2.896134 2.087033 4.370152 32 6 0 2.590412 0.804858 3.913325 33 6 0 1.813277 2.960850 4.321993 34 6 0 1.263169 0.643966 3.318105 35 1 0 3.251355 -0.036116 4.009343 36 6 0 0.607629 2.442123 3.663106 37 1 0 1.817714 3.944697 4.752293 38 6 0 0.719127 1.667982 2.442208 39 1 0 0.716195 -0.268842 3.485877 40 1 0 -0.362458 2.678526 4.067515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123826 0.000000 3 H 1.124767 1.793930 0.000000 4 C 1.524570 2.163458 2.144395 0.000000 5 H 2.186729 3.107178 2.503598 1.122345 0.000000 6 H 2.118636 2.441309 2.352856 1.122497 1.799313 7 C 2.581754 2.807828 3.502157 1.517022 2.187056 8 H 2.605556 2.494005 3.679543 2.178558 3.021366 9 H 3.339530 3.361749 4.121131 2.149382 2.835003 10 C 3.628094 4.107129 4.505780 2.519701 2.538052 11 H 3.493143 4.149137 4.346913 2.719383 2.510333 12 H 4.141480 4.739352 4.824872 2.792942 2.483386 13 C 4.856673 5.111297 5.838070 3.870352 4.041889 14 H 5.539647 5.742535 6.456127 4.366358 4.533331 15 H 4.791714 4.818638 5.859620 4.051801 4.484918 16 C 5.784261 6.175657 6.747664 4.931253 4.869172 17 H 6.809437 7.115129 7.796635 5.925805 5.913961 18 H 5.966561 6.529655 6.813346 5.003093 4.691909 19 C 5.577627 5.955206 6.574220 5.107454 5.097977 20 H 4.542006 4.899092 5.556290 4.248595 4.345267 21 H 6.255446 6.470691 7.308016 5.890738 6.027298 22 C 6.254533 6.815407 7.126034 5.869078 5.611425 23 H 7.323679 7.863055 8.203926 6.843092 6.563845 24 H 5.973650 6.686341 6.732660 5.481206 5.027971 25 C 6.407537 6.934778 7.235142 6.378158 6.179459 26 H 6.328535 6.685343 7.233857 6.431864 6.427339 27 H 7.508267 8.048784 8.306511 7.469581 7.215809 28 C 5.835009 6.496218 6.490661 6.015072 5.701957 29 H 6.468545 7.058842 7.077584 6.849988 6.600543 30 H 6.315637 7.106506 6.861951 6.360863 5.856713 31 C 4.416604 5.103717 5.037342 4.764402 4.524315 32 C 3.892303 4.319527 4.620203 4.542791 4.630423 33 C 3.881233 4.793852 4.277192 4.138026 3.652352 34 C 2.571334 2.972256 3.250965 3.532741 3.791638 35 H 4.671986 4.898423 5.453137 5.368780 5.576911 36 C 2.554893 3.525698 2.827111 3.090520 2.759994 37 H 4.649959 5.649410 4.905736 4.718780 4.010926 38 C 1.482881 2.279730 2.271753 2.141837 2.346518 39 H 2.810088 2.912796 3.323718 4.074452 4.487835 40 H 2.790020 3.797798 2.613400 3.443808 3.017286 6 7 8 9 10 6 H 0.000000 7 C 2.129382 0.000000 8 H 2.817998 1.122306 0.000000 9 H 2.193123 1.121678 1.805965 0.000000 10 C 3.280571 1.509345 2.178287 2.131335 0.000000 11 H 3.708790 2.156046 2.580857 3.068733 1.124640 12 H 3.330646 2.158110 3.102459 2.431666 1.121830 13 C 4.529981 2.514693 2.727756 2.776071 1.514239 14 H 4.798479 3.005528 3.384778 2.844598 2.174286 15 H 4.697560 2.589485 2.336182 2.841517 2.173443 16 C 5.739847 3.773161 3.920001 4.221705 2.471681 17 H 6.659611 4.659805 4.743175 4.936042 3.442416 18 H 5.800476 4.075501 4.471529 4.538535 2.590336 19 C 6.081241 4.110673 3.951533 4.837039 3.048785 20 H 5.269420 3.372424 3.088524 4.247333 2.606816 21 H 6.829118 4.772386 4.402771 5.412897 3.893947 22 C 6.909328 5.155922 5.126228 5.981412 3.972171 23 H 7.843211 6.028331 6.024508 6.749963 4.747999 24 H 6.502232 4.967182 5.159335 5.804232 3.692091 25 C 7.482187 5.850729 5.627042 6.805756 4.929275 26 H 7.520678 5.798270 5.366116 6.734825 5.075155 27 H 8.571625 6.935079 6.728175 7.864438 5.936537 28 C 7.133972 5.857603 5.709044 6.918014 5.107008 29 H 7.965710 6.748602 6.483356 7.829373 6.121929 30 H 7.451803 6.310230 6.343698 7.343685 5.416657 31 C 5.873517 4.821187 4.664613 5.930732 4.367069 32 C 5.611412 4.542305 4.092966 5.639816 4.466364 33 C 5.184871 4.555843 4.678283 5.640514 4.159565 34 C 4.501595 3.851272 3.417227 4.913388 4.219632 35 H 6.409184 5.186111 4.555243 6.232020 5.130487 36 C 4.052052 3.868073 3.998796 4.917368 3.954530 37 H 5.700031 5.199260 5.490052 6.223911 4.620636 38 C 3.156154 2.723025 2.650240 3.776418 3.197853 39 H 4.888829 4.492447 3.928061 5.465514 5.099786 40 H 4.204124 4.526625 4.753272 5.483137 4.748589 11 12 13 14 15 11 H 0.000000 12 H 1.804392 0.000000 13 C 2.172007 2.158308 0.000000 14 H 3.067441 2.355117 1.121471 0.000000 15 H 2.728367 3.060368 1.121904 1.807204 0.000000 16 C 2.516263 2.940962 1.510215 2.166430 2.160722 17 H 3.625800 3.813871 2.179230 2.414689 2.623477 18 H 2.497634 2.671189 2.151233 2.599628 3.077821 19 C 2.606428 3.808840 2.464361 3.430000 2.602661 20 H 2.029177 3.553537 2.456660 3.565591 2.406187 21 H 3.596357 4.728819 3.017742 3.878210 2.803078 22 C 3.224888 4.510631 3.712345 4.608805 4.058975 23 H 4.144633 5.176171 4.236351 4.965090 4.620915 24 H 2.850839 4.006390 3.773709 4.607537 4.361491 25 C 4.023163 5.603774 4.840926 5.850254 4.952027 26 H 4.275059 5.915507 4.848001 5.891068 4.700758 27 H 5.049529 6.537362 5.747413 6.691106 5.890439 28 C 4.034333 5.711932 5.453651 6.505756 5.627734 29 H 5.060492 6.782830 6.435528 7.511402 6.491321 30 H 4.324414 5.821153 5.856933 6.830464 6.220440 31 C 3.289528 5.028616 5.023296 6.099777 5.137614 32 C 3.568749 5.329923 5.047887 6.150986 4.869493 33 C 3.094268 4.578115 5.169114 6.143044 5.477993 34 C 3.514133 5.042752 5.081447 6.096458 4.873357 35 H 4.315442 6.084263 5.457264 6.569785 5.104840 36 C 3.121826 4.387955 5.188400 6.095836 5.391602 37 H 3.567329 4.813966 5.653605 6.546230 6.129873 38 C 2.638751 3.862303 4.357809 5.249740 4.355880 39 H 4.506020 5.938038 5.928202 6.910401 5.588179 40 H 4.011952 5.023651 6.088621 6.921056 6.330984 16 17 18 19 20 16 C 0.000000 17 H 1.121489 0.000000 18 H 1.121819 1.806241 0.000000 19 C 1.510537 2.176774 2.165306 0.000000 20 H 2.160402 3.040601 2.759677 1.124745 0.000000 21 H 2.166460 2.344827 3.039883 1.121837 1.806303 22 C 2.504496 3.073244 2.529590 1.507901 2.141884 23 H 2.806048 2.983289 2.769246 2.149683 3.072167 24 H 2.691800 3.441817 2.269545 2.166874 2.552249 25 C 3.843340 4.418028 3.988427 2.497442 2.661782 26 H 4.020707 4.522367 4.450026 2.522182 2.526008 27 H 4.582514 4.976083 4.646520 3.337686 3.709387 28 C 4.708886 5.503914 4.670200 3.485397 3.233133 29 H 5.701584 6.432739 5.742241 4.369593 4.091419 30 H 5.012489 5.802676 4.720092 4.014245 3.915731 31 C 4.690866 5.660182 4.712997 3.604744 2.918812 32 C 4.996162 5.930963 5.293448 3.839935 2.909391 33 C 5.025066 6.092636 4.816422 4.293325 3.586257 34 C 5.435028 6.442838 5.724734 4.577837 3.492948 35 H 5.326754 6.131419 5.779166 4.011106 3.179938 36 C 5.464140 6.574653 5.368385 4.909291 3.990084 37 H 5.368433 6.409187 4.941096 4.778619 4.263195 38 C 4.943717 6.016158 5.095934 4.476910 3.425313 39 H 6.382930 7.353026 6.744208 5.503016 4.405118 40 H 6.432118 7.550999 6.253095 5.959167 5.055914 21 22 23 24 25 21 H 0.000000 22 C 2.169957 0.000000 23 H 2.466232 1.121561 0.000000 24 H 3.103598 1.122320 1.807186 0.000000 25 C 2.799932 1.512590 2.158561 2.168193 0.000000 26 H 2.444945 2.173725 2.777884 3.038574 1.122272 27 H 3.468105 2.141749 2.248002 2.764972 1.122459 28 C 4.032727 2.568651 3.401729 2.602553 1.523607 29 H 4.719890 3.485624 4.183208 3.669017 2.128731 30 H 4.702148 2.832630 3.502687 2.492945 2.165940 31 C 4.279191 3.217820 4.272234 3.080438 2.578965 32 C 4.279825 3.921967 4.989647 4.054696 3.229422 33 C 5.171515 3.935355 4.981458 3.408985 3.682078 34 C 5.100792 4.937362 6.047354 4.904916 4.540789 35 H 4.170447 4.147045 5.111710 4.537360 3.230541 36 C 5.755829 4.952750 6.048401 4.482317 4.825231 37 H 5.734371 4.166286 5.092990 3.414818 4.025723 38 C 5.202800 4.958458 6.060856 4.698942 4.983969 39 H 5.904776 5.921232 7.015883 5.955034 5.407829 40 H 6.827293 5.945375 7.020943 5.383791 5.797398 26 27 28 29 30 26 H 0.000000 27 H 1.801673 0.000000 28 C 2.172027 2.134402 0.000000 29 H 2.455296 2.370431 1.124791 0.000000 30 H 3.098086 2.445081 1.123945 1.796179 0.000000 31 C 2.859244 3.483654 1.483117 2.110214 2.144096 32 C 2.996888 4.201883 2.533965 2.810614 3.442998 33 C 4.141188 4.544061 2.531677 3.226737 2.635077 34 C 4.326874 5.573907 3.822780 4.186548 4.558480 35 H 2.667199 4.093137 2.832424 2.811706 3.896436 36 C 5.058993 5.798938 3.825356 4.432603 4.087740 37 H 4.709681 4.720667 2.831903 3.547190 2.478578 38 C 4.966748 6.069399 4.352761 5.001154 4.863140 39 H 5.062436 6.398455 4.673404 4.846738 5.453584 40 H 6.074662 6.717266 4.672380 5.186409 4.797378 31 32 33 34 35 31 C 0.000000 32 C 1.395037 0.000000 33 C 1.392284 2.327928 0.000000 34 C 2.419881 1.463471 2.584253 0.000000 35 H 2.182688 1.073919 3.338805 2.212059 0.000000 36 C 2.421417 2.583539 1.468604 1.944769 3.640169 37 H 2.181728 3.340586 1.073840 3.641324 4.295832 38 C 2.938015 2.531970 2.530270 1.453198 3.431040 39 H 3.329298 2.201870 3.511921 1.077286 2.599079 40 H 3.325639 3.500550 2.208685 2.709929 4.520211 36 37 38 39 40 36 C 0.000000 37 H 2.215482 0.000000 38 C 1.449937 3.424444 0.000000 39 H 2.718920 4.535534 2.200123 0.000000 40 H 1.077266 2.612520 2.198328 3.191986 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): 0.6195837 0.5022637 0.3140681 Leave Link 202 at Thu Nov 12 14:53:42 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 Thu Nov 12 14:53:42 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= 549.953448836 ECS= 6.495485436 EG= 0.740516195 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.189450468 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 644.6293019765 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 Thu Nov 12 14:53:42 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 Thu Nov 12 14:53:43 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:53:43 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 Thu Nov 12 14:53:43 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= 0.147943707507352 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.147943707507352 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-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=3.08D-04 MaxDP=3.58D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.147213429209955 Delta-E= -0.000730278297 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.147213429209955 IErMin= 2 ErrMin= 6.67D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D+00 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=2.42D-03 DE=-7.30D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.147045984441320 Delta-E= -0.000167444769 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.147045984441320 IErMin= 3 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.201D+00-0.672D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D+00-0.671D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=6.90D-04 DE=-1.67D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.147038932353212 Delta-E= -0.000007052088 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.147038932353212 IErMin= 4 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-01 0.243D+00-0.646D+00 0.147D+01 Coeff: -0.697D-01 0.243D+00-0.646D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.03D-04 DE=-7.05D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.147038496559730 Delta-E= -0.000000435793 Rises=F Damp=F DIIS: error= 8.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.147038496559730 IErMin= 5 ErrMin= 8.18D-06 ErrMax= 8.18D-06 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 5.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.471D-02 0.425D-01-0.443D+00 0.140D+01 Coeff: 0.741D-03-0.471D-02 0.425D-01-0.443D+00 0.140D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=1.07D-04 DE=-4.36D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.147038418803390 Delta-E= -0.000000077756 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.147038418803390 IErMin= 6 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-02-0.241D-01 0.480D-01 0.638D-01-0.700D+00 0.161D+01 Coeff: 0.725D-02-0.241D-01 0.480D-01 0.638D-01-0.700D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=6.86D-05 DE=-7.78D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.147038389916020 Delta-E= -0.000000028887 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.147038389916020 IErMin= 7 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.118D-01-0.272D-01 0.224D-01 0.171D+00-0.985D+00 Coeff-Com: 0.181D+01 Coeff: -0.342D-02 0.118D-01-0.272D-01 0.224D-01 0.171D+00-0.985D+00 Coeff: 0.181D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=5.88D-05 DE=-2.89D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.147038370894279 Delta-E= -0.000000019022 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.147038370894279 IErMin= 8 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 7.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.134D-02 0.387D-02-0.217D-01 0.826D-01-0.824D-01 Coeff-Com: -0.861D+00 0.188D+01 Coeff: 0.433D-03-0.134D-02 0.387D-02-0.217D-01 0.826D-01-0.824D-01 Coeff: -0.861D+00 0.188D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=5.95D-05 DE=-1.90D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.147038357075871 Delta-E= -0.000000013818 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.147038357075871 IErMin= 9 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-04-0.217D-03 0.182D-03-0.143D-02-0.454D-02 0.801D-01 Coeff-Com: -0.182D+00-0.354D+00 0.146D+01 Coeff: 0.859D-04-0.217D-03 0.182D-03-0.143D-02-0.454D-02 0.801D-01 Coeff: -0.182D+00-0.354D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.71D-05 DE=-1.38D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.147038351227707 Delta-E= -0.000000005848 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.147038351227707 IErMin=10 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.683D-03-0.122D-02-0.425D-02 0.221D-01-0.739D-02 Coeff-Com: 0.341D-02-0.316D+00-0.188D+00 0.149D+01 Coeff: -0.199D-03 0.683D-03-0.122D-02-0.425D-02 0.221D-01-0.739D-02 Coeff: 0.341D-02-0.316D+00-0.188D+00 0.149D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=3.68D-05 DE=-5.85D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.147038348078013 Delta-E= -0.000000003150 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.147038348078013 IErMin=11 ErrMin= 5.02D-07 ErrMax= 5.02D-07 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04 0.278D-04 0.194D-04-0.195D-02 0.484D-02-0.305D-03 Coeff-Com: 0.476D-01-0.377D-01-0.377D+00 0.322D+00 0.104D+01 Coeff: 0.122D-04 0.278D-04 0.194D-04-0.195D-02 0.484D-02-0.305D-03 Coeff: 0.476D-01-0.377D-01-0.377D+00 0.322D+00 0.104D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.27D-05 DE=-3.15D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.147038347393846 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.147038347393846 IErMin=12 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-05 0.378D-04-0.206D-03 0.237D-03 0.151D-02-0.106D-01 Coeff-Com: 0.513D-02 0.455D-02 0.248D-01-0.237D+00-0.931D-01 0.130D+01 Coeff: -0.518D-05 0.378D-04-0.206D-03 0.237D-03 0.151D-02-0.106D-01 Coeff: 0.513D-02 0.455D-02 0.248D-01-0.237D+00-0.931D-01 0.130D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.12D-05 DE=-6.84D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.147038347206717 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.147038347206717 IErMin=13 ErrMin= 9.43D-08 ErrMax= 9.43D-08 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04-0.105D-03 0.195D-03-0.201D-03 0.757D-03-0.658D-02 Coeff-Com: 0.120D-01 0.165D-01-0.242D-01-0.483D-01-0.165D+00 0.362D+00 Coeff-Com: 0.853D+00 Coeff: 0.361D-04-0.105D-03 0.195D-03-0.201D-03 0.757D-03-0.658D-02 Coeff: 0.120D-01 0.165D-01-0.242D-01-0.483D-01-0.165D+00 0.362D+00 Coeff: 0.853D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.54D-06 DE=-1.87D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.147038347183070 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.147038347183070 IErMin=14 ErrMin= 3.83D-08 ErrMax= 3.83D-08 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 5.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-05-0.305D-04 0.932D-04-0.401D-03 0.113D-02-0.277D-02 Coeff-Com: -0.624D-03 0.393D-02 0.310D-02 0.137D-01 0.251D-01-0.139D+00 Coeff-Com: -0.164D+00 0.126D+01 Coeff: 0.830D-05-0.305D-04 0.932D-04-0.401D-03 0.113D-02-0.277D-02 Coeff: -0.624D-03 0.393D-02 0.310D-02 0.137D-01 0.251D-01-0.139D+00 Coeff: -0.164D+00 0.126D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=4.41D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.147038347183752 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.147038347183070 IErMin=15 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 2.83D-14 BMatP= 2.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-05-0.275D-04 0.679D-04-0.171D-03 0.392D-03-0.443D-03 Coeff-Com: 0.941D-03 0.497D-03-0.286D-02-0.237D-02-0.119D-01 0.459D-01 Coeff-Com: 0.684D-01-0.622D+00 0.152D+01 Coeff: 0.825D-05-0.275D-04 0.679D-04-0.171D-03 0.392D-03-0.443D-03 Coeff: 0.941D-03 0.497D-03-0.286D-02-0.237D-02-0.119D-01 0.459D-01 Coeff: 0.684D-01-0.622D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.36D-07 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.147038347182956 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.19D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.147038347182956 IErMin=16 ErrMin= 7.19D-09 ErrMax= 7.19D-09 EMaxC= 1.00D-01 BMatC= 3.00D-15 BMatP= 2.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.87D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.497D-06 0.423D-05-0.321D-04 0.743D-04-0.114D-03-0.138D-03 Coeff-Com: -0.117D-03 0.796D-03 0.854D-03 0.383D-02-0.160D-01-0.224D-01 Coeff-Com: 0.223D+00-0.771D+00 0.158D+01 Coeff: -0.497D-06 0.423D-05-0.321D-04 0.743D-04-0.114D-03-0.138D-03 Coeff: -0.117D-03 0.796D-03 0.854D-03 0.383D-02-0.160D-01-0.224D-01 Coeff: 0.223D+00-0.771D+00 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=5.59D-08 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=3.85D-09 MaxDP=5.59D-08 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.147038347183 A.U. after 17 cycles Convg = 0.3848D-08 -V/T = 1.0010 KE=-1.434692893167D+02 PE=-1.086436982375D+03 EE= 5.854240080624D+02 Leave Link 502 at Thu Nov 12 14:53:43 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 Thu Nov 12 14:53:43 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 Thu Nov 12 14:53:44 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7966038247 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 Thu Nov 12 14:53:44 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 1.725D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 14:53:44 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 14:53:44 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= -230.908416900843 Leave Link 401 at Thu Nov 12 14:53:45 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 Thu Nov 12 14:53:46 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000054 CU -0.000069 UV -0.000066 TOTAL -230.569002 ITN= 1 MaxIt= 64 E= -230.5688133313 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5690036438 DE=-1.90D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5690175687 DE=-1.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5690095357 DE= 8.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5690023870 DE= 7.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5689971726 DE= 5.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5689938285 DE= 3.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5689917151 DE= 2.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5689904312 DE= 1.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5689896462 DE= 7.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5689891746 DE= 4.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5689888895 DE= 2.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5689887185 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5689886156 DE= 1.03D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5689885538 DE= 6.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5689885166 DE= 3.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5689884943 DE= 2.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5689884809 DE= 1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5689884728 DE= 8.05D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5716540801 ( 1) 0.6825383 ( 4)-0.5277648 ( 3)-0.1969853 ( 2) 0.1792551 ( 6) 0.1538644 ( 13)-0.1363118 ( 9)-0.1235787 ( 20)-0.1220479 ( 31)-0.1161419 ( 47) 0.0902661 ( 64) 0.0880939 ( 5) 0.0682754 ( 36) 0.0658685 ( 22)-0.0630885 ( 37)-0.0629937 ( 24) 0.0600911 ( 17) 0.0595249 ( 101)-0.0544142 ( 30) 0.0519677 ( 69)-0.0518789 ( 43) 0.0506066 ( 7) 0.0492964 ( 58)-0.0489054 ( 137) 0.0476612 ( 21)-0.0473818 ( 113) 0.0434652 ( 41)-0.0425061 ( 73)-0.0416277 ( 23) 0.0410453 ( 71)-0.0402821 ( 70)-0.0394009 ( 67) 0.0356286 ( 106)-0.0346987 ( 78)-0.0333773 ( 57) 0.0313859 ( 105)-0.0303380 ( 76)-0.0299456 ( 48)-0.0286504 ( 19)-0.0280811 ( 42)-0.0280434 ( 62) 0.0274327 ( 33)-0.0265348 ( 45) 0.0261104 ( 26) 0.0248430 ( 38) 0.0239104 ( 84)-0.0229653 ( 60)-0.0229561 ( 14)-0.0213109 ( 32) 0.0212230 ( 85) 0.0208599 ( ( 2) EIGENVALUE -230.5689884680 ( 4) 0.6968990 ( 1) 0.5141686 ( 6)-0.1946802 ( 20) 0.1639463 ( 3)-0.1514300 ( 2) 0.1415407 ( 47)-0.1183885 ( 13)-0.1102524 ( 9)-0.0953849 ( 31)-0.0899441 ( 37) 0.0838771 ( 5)-0.0833314 ( 22) 0.0803789 ( 24)-0.0791535 ( 64) 0.0666373 ( 7)-0.0652664 ( 58) 0.0647991 ( 137)-0.0630300 ( 21) 0.0603502 ( 113)-0.0573688 ( 71) 0.0534328 ( 36) 0.0526891 ( 70) 0.0521145 ( 17) 0.0478225 ( 106) 0.0454924 ( 30) 0.0419407 ( 101)-0.0409791 ( 76) 0.0394252 ( 69)-0.0393372 ( 43) 0.0383640 ( 19) 0.0355468 ( 41)-0.0339930 ( 45)-0.0334154 ( 23) 0.0319638 ( 26)-0.0319404 ( 73)-0.0311170 ( 67) 0.0273000 ( 32)-0.0272236 ( 99)-0.0267902 ( 78)-0.0255777 ( 107) 0.0249944 ( 57) 0.0247409 ( 28)-0.0238457 ( 66) 0.0238027 ( 48)-0.0231214 ( 105)-0.0231092 ( 39) 0.0229833 ( 42)-0.0227768 ( 166)-0.0211027 ( 62) 0.0208428 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192509D+01 2 -0.376886D-02 0.128589D+01 3 0.200410D-03 0.227417D+00 0.179363D+01 4 0.148411D-01 -0.973841D+00 -0.107473D+00 0.757948D+00 5 -0.498450D-01 -0.988934D-01 -0.316028D+00 -0.145659D+00 0.152302D+00 6 0.246157D-03 0.931701D-01 -0.171211D-01 0.823111D-02 0.277747D-02 6 6 0.851396D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193092D+01 2 0.376891D-02 0.152097D+01 3 -0.200513D-03 -0.227417D+00 0.177249D+01 4 -0.148410D-01 0.973841D+00 0.107473D+00 0.543934D+00 5 0.498451D-01 0.988933D-01 0.316028D+00 0.145659D+00 0.152399D+00 6 -0.246083D-03 -0.931701D-01 0.171210D-01 -0.823111D-02 -0.277748D-02 6 6 0.792862D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192800D+01 2 0.249779D-07 0.140343D+01 3 -0.515522D-07 0.345393D-07 0.178306D+01 4 0.667209D-07 0.817008D-07 0.128563D-06 0.650941D+00 5 0.357876D-07 -0.434497D-07 -0.115552D-07 0.239695D-07 0.152350D+00 6 0.369843D-07 0.211058D-07 -0.155592D-07 -0.617240D-09 -0.889179D-08 6 6 0.822129D-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 Thu Nov 12 14:59:02 2009, MaxMem= 104857600 cpu: 315.0 (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 Thu Nov 12 14:59:02 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 Thu Nov 12 14:59:02 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= -0.0026656 Derivative Coupling 0.0011692680 0.0011467716 -0.0000838758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002043097 0.0002122713 -0.0000787972 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026635025 0.0105648202 0.0110455378 0.0068170618 -0.0059244731 -0.0035910180 0.0271901545 0.0031079555 0.0056812614 -0.0239786545 0.0221333161 0.0285912418 0.0026526301 0.0012552539 -0.0021028895 -0.0200082613 -0.0600672656 -0.0020434786 0.0034782235 0.0030953084 -0.0063086517 0.0098218101 0.0282991544 -0.0496859190 -0.0056222549 0.0075644418 0.0102367410 0.0013478348 -0.0113875545 0.0083398478 Unscaled Gradient Difference -0.0026586527 0.0043486601 0.0014236005 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005680389 0.0018851371 0.0003171217 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0334997587 0.0906246805 0.0125610338 -0.0750838783 -0.0742922911 -0.0451957157 0.0931721719 -0.0288588494 0.0233290220 0.1317412999 -0.0475149733 0.0429579551 -0.0064237687 -0.0033587072 0.0186194857 -0.0637426030 -0.0500923918 -0.0774755798 0.0015142467 0.0051304156 -0.0135912893 -0.0432452637 0.0907757460 0.0452770256 0.0014868813 0.0021732427 -0.0116467655 -0.0026926359 0.0091793308 0.0034241059 Gradient of iOther State 0.0039955102 0.0006294744 -0.0021780335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001500530 -0.0006971796 -0.0015655401 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0159239951 -0.0460524840 0.0029716458 0.0499727400 0.0396457360 0.0247749170 -0.0315360143 0.0196063945 -0.0079989436 -0.0972125328 0.0482101416 -0.0019894694 0.0062152141 0.0030646734 -0.0136913134 0.0222678474 -0.0194761964 0.0415740146 0.0017946041 -0.0002824877 0.0022408542 0.0313648445 -0.0335240137 -0.0655342049 -0.0055880169 0.0050224055 0.0159771468 0.0026517554 -0.0161464641 0.0054189267 Gradient of iVec State. 0.0013368575 0.0049781346 -0.0007544330 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004179859 0.0011879574 -0.0012484184 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0175757635 0.0445721964 0.0155326796 -0.0251111383 -0.0346465551 -0.0204207987 0.0616361576 -0.0092524549 0.0153300785 0.0345287671 0.0006951683 0.0409684857 -0.0002085546 -0.0002940338 0.0049281723 -0.0414747556 -0.0695685881 -0.0359015652 0.0033088508 0.0048479280 -0.0113504351 -0.0118804191 0.0572517323 -0.0202571794 -0.0041011355 0.0071956481 0.0043303812 -0.0000408805 -0.0069671332 0.0088430325 The angle between DerCp and UGrDif has cos= 0.172 and it is: 1.398 rad or : 80.09 degrees. The length**2 of DerCp is:0.0108 and GrDif is:0.0798 But the length of DerCp is:0.1042 and GrDif is:0.2826 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1042) and UGrDif(L=0.2826) is 80.09 degs Angle of Force (L=0.1546) and UGrDif(L=0.2826) is 32.63 degs Angle of Force (L=0.1546) and DerCp (L=0.1042) is 47.62 degs Projected Gradient of iVec State. 0.0014790365 0.0022703371 -0.0012692671 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000201763 0.0002446020 -0.0013144664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0017089006 -0.0010694441 0.0014544930 0.0001060054 0.0005555952 0.0009838020 0.0015004528 0.0000452148 0.0011845912 0.0000062793 0.0022358398 0.0002524663 0.0002745627 0.0000651159 -0.0009915879 0.0008042923 -0.0004655094 -0.0025365193 -0.0001251348 0.0002436122 -0.0006831063 -0.0021263096 -0.0028003641 0.0014106266 -0.0001608396 0.0001858205 0.0008151274 -0.0000292679 -0.0015108200 0.0006938404 Projected Ivec Gradient: RMS= 0.00067 MAX= 0.00280 Leave Link 1003 at Thu Nov 12 15:00:23 2009, MaxMem= 104857600 cpu: 80.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.069568588 RMS 0.014108444 Leave Link 716 at Thu Nov 12 15:00:23 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 15:00:24 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= 86.438792548 ECS= 2.215132505 EG= 0.228914022 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.882839076 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 120.1672609108 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 Thu Nov 12 15:00:26 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 15:00:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:00:26 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 Thu Nov 12 15:00:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.210786880360956 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.210786880360956 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 6.87D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-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=5.70D-04 MaxDP=2.97D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210514003398416 Delta-E= -0.000272876963 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210514003398416 IErMin= 2 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 6.87D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.596D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.592D+00 0.159D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.37D-04 MaxDP=2.46D-03 DE=-2.73D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210439729623332 Delta-E= -0.000074273775 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210439729623332 IErMin= 3 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 1.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.262D+00-0.832D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D+00-0.831D+00 0.157D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=6.95D-04 DE=-7.43D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210435485430864 Delta-E= -0.000004244192 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210435485430864 IErMin= 4 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.370D+00-0.816D+00 0.156D+01 Coeff: -0.113D+00 0.370D+00-0.816D+00 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=1.58D-04 DE=-4.24D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210435271265965 Delta-E= -0.000000214165 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210435271265965 IErMin= 5 ErrMin= 5.77D-06 ErrMax= 5.77D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01-0.758D-01 0.186D+00-0.580D+00 0.145D+01 Coeff: 0.227D-01-0.758D-01 0.186D+00-0.580D+00 0.145D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.69D-05 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210435240594194 Delta-E= -0.000000030672 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210435240594194 IErMin= 6 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.660D-02-0.317D-01 0.241D+00-0.112D+01 0.190D+01 Coeff: -0.162D-02 0.660D-02-0.317D-01 0.241D+00-0.112D+01 0.190D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=5.68D-05 DE=-3.07D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210435226117752 Delta-E= -0.000000014476 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210435226117752 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.121D-01-0.115D-01-0.130D+00 0.927D+00-0.219D+01 Coeff-Com: 0.239D+01 Coeff: -0.406D-02 0.121D-01-0.115D-01-0.130D+00 0.927D+00-0.219D+01 Coeff: 0.239D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=4.96D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210435216354284 Delta-E= -0.000000009763 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210435216354284 IErMin= 8 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.881D-02 0.847D-02 0.911D-01-0.692D+00 0.183D+01 Coeff-Com: -0.301D+01 0.277D+01 Coeff: 0.297D-02-0.881D-02 0.847D-02 0.911D-01-0.692D+00 0.183D+01 Coeff: -0.301D+01 0.277D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=5.38D-05 DE=-9.76D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210435209667551 Delta-E= -0.000000006687 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210435209667551 IErMin= 9 ErrMin= 7.05D-07 ErrMax= 7.05D-07 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.139D-01-0.266D-01 0.186D-01 0.134D+00-0.472D+00 Coeff-Com: 0.940D+00-0.154D+01 0.193D+01 Coeff: -0.434D-02 0.139D-01-0.266D-01 0.186D-01 0.134D+00-0.472D+00 Coeff: 0.940D+00-0.154D+01 0.193D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=3.20D-05 DE=-6.69D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210435207939696 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210435207939696 IErMin=10 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 3.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.342D-03-0.530D-03-0.831D-03 0.669D-02-0.135D-01 Coeff-Com: 0.453D-03 0.139D+00-0.601D+00 0.147D+01 Coeff: -0.144D-03 0.342D-03-0.530D-03-0.831D-03 0.669D-02-0.135D-01 Coeff: 0.453D-03 0.139D+00-0.601D+00 0.147D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=8.85D-06 DE=-1.73D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210435207777280 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210435207777280 IErMin=11 ErrMin= 9.85D-08 ErrMax= 9.85D-08 EMaxC= 1.00D-01 BMatC= 9.16D-13 BMatP= 7.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.569D-03-0.138D-02 0.396D-02-0.896D-02 0.610D-02 Coeff-Com: 0.243D-01-0.833D-01 0.159D+00-0.538D+00 0.144D+01 Coeff: -0.160D-03 0.569D-03-0.138D-02 0.396D-02-0.896D-02 0.610D-02 Coeff: 0.243D-01-0.833D-01 0.159D+00-0.538D+00 0.144D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=2.77D-06 DE=-1.62D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210435207761933 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210435207761933 IErMin=12 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 7.95D-14 BMatP= 9.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.348D-03 0.799D-03-0.199D-02 0.369D-02-0.806D-03 Coeff-Com: -0.136D-01 0.409D-01-0.731D-01 0.211D+00-0.689D+00 0.152D+01 Coeff: 0.102D-03-0.348D-03 0.799D-03-0.199D-02 0.369D-02-0.806D-03 Coeff: -0.136D-01 0.409D-01-0.731D-01 0.211D+00-0.689D+00 0.152D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=4.49D-07 DE=-1.53D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210435207761265 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210435207761265 IErMin=13 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 5.66D-15 BMatP= 7.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-04 0.128D-03-0.277D-03 0.539D-03-0.296D-03-0.220D-02 Coeff-Com: 0.830D-02-0.159D-01 0.221D-01-0.678D-01 0.229D+00-0.644D+00 Coeff-Com: 0.147D+01 Coeff: -0.379D-04 0.128D-03-0.277D-03 0.539D-03-0.296D-03-0.220D-02 Coeff: 0.830D-02-0.159D-01 0.221D-01-0.678D-01 0.229D+00-0.644D+00 Coeff: 0.147D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.39D-07 DE=-6.68D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210435207761236 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.99D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210435207761236 IErMin=14 ErrMin= 2.99D-09 ErrMax= 2.99D-09 EMaxC= 1.00D-01 BMatC= 4.45D-16 BMatP= 5.66D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.671D-04 0.144D-03-0.271D-03 0.965D-04 0.121D-02 Coeff-Com: -0.411D-02 0.735D-02-0.955D-02 0.299D-01-0.101D+00 0.287D+00 Coeff-Com: -0.821D+00 0.161D+01 Coeff: 0.200D-04-0.671D-04 0.144D-03-0.271D-03 0.965D-04 0.121D-02 Coeff: -0.411D-02 0.735D-02-0.955D-02 0.299D-01-0.101D+00 0.287D+00 Coeff: -0.821D+00 0.161D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=3.05D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.00D-09 MaxDP=3.05D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210435207761 A.U. after 15 cycles Convg = 0.4000D-08 -V/T = 1.0043 KE=-4.946372316143D+01 PE=-1.699982197583D+02 EE= 9.950511721677D+01 Leave Link 502 at Thu Nov 12 15:00:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 15:00:26 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210435207761 ONIOM: gridpoint 2 method: high system: model energy: -230.568988468010 ONIOM: gridpoint 3 method: low system: real energy: 0.147038347183 ONIOM: extrapolated energy = -230.632385328588 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=0.2833) is 80.06 degs Angle of Force (L=0.1551) and UGrDif(L=0.2833) is 32.65 degs Angle of Force (L=0.1551) and DerCp (L=0.1043) is 47.54 degs Conical Intersection: SCoef= 0.01881977 EDif= -0.00266561 (' Scaled Projected Gradient of iVec State. ') 0.0010321127 0.0016999899 -0.0008993220 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000218728 0.0002021740 -0.0009470556 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023369262 0.0006741756 0.0012960546 -0.0013205210 -0.0008186207 0.0001477591 0.0031657687 -0.0005045124 0.0016048780 0.0025445983 0.0012806781 0.0009730472 0.0001464292 -0.0000014921 -0.0006366212 -0.0003308758 -0.0012271381 -0.0039817815 -0.0001070020 0.0003306096 -0.0009191401 -0.0025715916 -0.0005347676 0.0020618885 -0.0001164481 0.0002042771 0.0005668461 -0.0000836714 -0.0013053733 0.0007334470 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:00:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032113 -0.001699990 0.000899322 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 0.000021873 -0.000202174 0.000947056 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.002336926 -0.000674176 -0.001296055 32 6 0.001320521 0.000818621 -0.000147759 33 6 -0.003165769 0.000504512 -0.001604878 34 6 -0.002544598 -0.001280678 -0.000973047 35 1 -0.000146429 0.000001492 0.000636621 36 6 0.000330876 0.001227138 0.003981782 37 1 0.000107002 -0.000330610 0.000919140 38 6 0.002571592 0.000534768 -0.002061888 39 1 0.000116448 -0.000204277 -0.000566846 40 1 0.000083671 0.001305373 -0.000733447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981782 RMS 0.000765321 Leave Link 716 at Thu Nov 12 15:00:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002744955 RMS 0.000370960 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 11 12 13 14 15 16 Eigenvalues --- 0.00349 0.00519 0.00527 0.00537 0.00541 Eigenvalues --- 0.00749 0.00926 0.01079 0.01237 0.01545 Eigenvalues --- 0.01802 0.01837 0.01953 0.02077 0.02145 Eigenvalues --- 0.02663 0.03135 0.03449 0.03498 0.03673 Eigenvalues --- 0.03720 0.03823 0.04087 0.04338 0.04694 Eigenvalues --- 0.04844 0.04875 0.04972 0.04975 0.05001 Eigenvalues --- 0.05034 0.05153 0.05281 0.05582 0.06252 Eigenvalues --- 0.06728 0.07022 0.07478 0.07873 0.07912 Eigenvalues --- 0.08220 0.08331 0.08400 0.08405 0.08674 Eigenvalues --- 0.08867 0.08965 0.09818 0.10306 0.10392 Eigenvalues --- 0.11895 0.12006 0.12044 0.12164 0.12268 Eigenvalues --- 0.12460 0.12884 0.13623 0.14226 0.14695 Eigenvalues --- 0.15925 0.16003 0.16049 0.16189 0.18254 Eigenvalues --- 0.21022 0.21816 0.21870 0.21897 0.21947 Eigenvalues --- 0.23042 0.24115 0.24812 0.27629 0.29757 Eigenvalues --- 0.29798 0.29937 0.30344 0.30376 0.30576 Eigenvalues --- 0.30645 0.30654 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34979 0.36035 Eigenvalues --- 0.36484 0.36493 0.36510 0.37611 0.39827 Eigenvalues --- 0.42678 0.44830 0.56856 0.880521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 66.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02614395 RMS(Int)= 0.00028084 Iteration 2 RMS(Cart)= 0.00048871 RMS(Int)= 0.00011537 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12372 0.00000 0.00000 0.00001 0.00001 2.12373 R2 2.12550 0.00000 0.00000 0.00000 0.00000 2.12550 R3 2.88102 -0.00003 0.00000 -0.00009 -0.00014 2.88088 R4 2.80224 0.00045 0.00000 0.00544 0.00550 2.80774 R5 2.12093 0.00000 0.00000 -0.00001 -0.00001 2.12092 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86676 0.00004 0.00000 0.00066 0.00070 2.86745 R8 2.12085 0.00000 0.00000 0.00001 0.00001 2.12086 R9 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 R10 2.85225 0.00009 0.00000 0.00161 0.00152 2.85377 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11995 0.00000 0.00000 -0.00001 -0.00001 2.11994 R13 2.86150 0.00004 0.00000 0.00072 0.00075 2.86225 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12009 0.00000 0.00000 0.00001 0.00001 2.12010 R16 2.85389 0.00012 0.00000 0.00199 0.00192 2.85581 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11993 0.00000 0.00000 -0.00001 -0.00001 2.11992 R19 2.85450 0.00007 0.00000 0.00094 0.00097 2.85548 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11996 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.84952 0.00010 0.00000 0.00162 0.00152 2.85104 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11945 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 R25 2.85838 0.00006 0.00000 0.00081 0.00084 2.85922 R26 2.12079 0.00000 0.00000 -0.00001 -0.00001 2.12078 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87920 -0.00002 0.00000 -0.00045 -0.00048 2.87872 R29 2.12555 0.00000 0.00000 -0.00001 -0.00001 2.12554 R30 2.12395 0.00000 0.00000 0.00001 0.00001 2.12396 R31 2.80269 0.00018 0.00000 -0.00002 0.00004 2.80272 R32 2.63624 0.00016 0.00000 -0.00097 -0.00095 2.63529 R33 2.63103 0.00216 0.00000 0.00585 0.00571 2.63674 R34 2.76556 0.00162 0.00000 0.00415 0.00423 2.76979 R35 2.02941 -0.00004 0.00000 0.00000 0.00000 2.02941 R36 2.77526 -0.00167 0.00000 -0.00654 -0.00655 2.76871 R37 2.02926 0.00007 0.00000 0.00032 0.00032 2.02958 R38 2.74615 -0.00060 0.00000 0.00416 0.00418 2.75033 R39 2.03578 0.00003 0.00000 -0.00029 -0.00029 2.03548 R40 2.73998 0.00274 0.00000 0.00768 0.00781 2.74779 R41 2.03574 -0.00006 0.00000 -0.00053 -0.00053 2.03521 A1 1.84728 -0.00010 0.00000 0.00211 0.00207 1.84934 A2 1.89551 0.00019 0.00000 0.00020 0.00017 1.89568 A3 2.11838 0.00011 0.00000 -0.00062 -0.00047 2.11790 A4 1.86942 0.00024 0.00000 0.00259 0.00278 1.87220 A5 2.10444 0.00014 0.00000 0.00496 0.00486 2.10930 A6 1.58500 -0.00059 0.00000 -0.01153 -0.01175 1.57325 A7 1.92838 0.00002 0.00000 -0.00247 -0.00249 1.92589 A8 1.83818 0.00011 0.00000 0.00382 0.00399 1.84218 A9 2.02748 -0.00021 0.00000 -0.00256 -0.00284 2.02464 A10 1.85971 -0.00003 0.00000 0.00086 0.00083 1.86053 A11 1.93790 0.00006 0.00000 -0.00323 -0.00305 1.93485 A12 1.86050 0.00007 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-0.00209 -0.12348 D101 2.99126 0.00000 0.00000 -0.03012 -0.03009 2.96117 D102 0.71255 -0.00024 0.00000 0.00667 0.00688 0.71943 D103 -2.49440 -0.00013 0.00000 -0.01613 -0.01604 -2.51044 D104 -2.46413 -0.00052 0.00000 -0.02262 -0.02253 -2.48666 D105 0.61210 -0.00040 0.00000 -0.04542 -0.04545 0.56665 D106 -0.72481 0.00050 0.00000 -0.00024 -0.00030 -0.72512 D107 2.46555 0.00054 0.00000 0.03847 0.03843 2.50398 D108 2.44463 0.00087 0.00000 0.02699 0.02702 2.47165 D109 -0.64819 0.00090 0.00000 0.06570 0.06575 -0.58244 D110 2.89071 0.00038 0.00000 0.02031 0.02028 2.91099 D111 -1.23878 0.00041 0.00000 -0.00589 -0.00595 -1.24472 D112 -0.18506 0.00025 0.00000 0.04316 0.04320 -0.14186 D113 1.96863 0.00028 0.00000 0.01696 0.01698 1.98561 D114 -2.86962 -0.00130 0.00000 -0.04307 -0.04293 -2.91255 D115 1.24235 0.00017 0.00000 0.00517 0.00525 1.24760 D116 0.22291 -0.00134 0.00000 -0.08209 -0.08204 0.14087 D117 -1.94831 0.00013 0.00000 -0.03386 -0.03386 -1.98217 Item Value Threshold Converged? Maximum Force 0.002745 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.124611 0.001800 NO RMS Displacement 0.026155 0.001200 NO Predicted change in Energy=-2.707456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:00:29 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 -0.470471 1.439218 1.586878 2 1 0 -0.582316 0.481472 1.009639 3 1 0 -1.498701 1.694557 1.964566 4 6 0 -0.055788 2.543712 0.621364 5 1 0 -0.020021 3.532310 1.151496 6 1 0 -0.885984 2.613088 -0.130941 7 6 0 1.224185 2.301237 -0.156681 8 1 0 1.570746 1.242936 -0.017118 9 1 0 1.002308 2.436105 -1.247890 10 6 0 2.319175 3.276044 0.205667 11 1 0 2.473654 3.255994 1.319467 12 1 0 1.991858 4.315925 -0.058915 13 6 0 3.624510 2.975521 -0.501379 14 1 0 3.640519 3.468596 -1.508511 15 1 0 3.729491 1.871193 -0.669066 16 6 0 4.784471 3.471484 0.330687 17 1 0 5.714966 3.549718 -0.290440 18 1 0 4.546720 4.502236 0.704172 19 6 0 5.003647 2.539459 1.499692 20 1 0 4.049631 1.984158 1.715438 21 1 0 5.777479 1.771710 1.234616 22 6 0 5.407929 3.278157 2.751522 23 1 0 6.425704 3.723405 2.597282 24 1 0 4.698155 4.126102 2.943396 25 6 0 5.444046 2.357273 3.951497 26 1 0 5.563932 1.292459 3.617903 27 1 0 6.353417 2.611638 4.558342 28 6 0 4.247693 2.459511 4.888987 29 1 0 4.463502 1.769642 5.750760 30 1 0 4.211027 3.496536 5.320839 31 6 0 2.917699 2.092440 4.344862 32 6 0 2.608176 0.818852 3.868527 33 6 0 1.830438 2.966447 4.315777 34 6 0 1.275268 0.666846 3.278134 35 1 0 3.260812 -0.027740 3.971727 36 6 0 0.625354 2.459871 3.654122 37 1 0 1.832237 3.931683 4.786747 38 6 0 0.733674 1.706276 2.415302 39 1 0 0.733489 -0.253252 3.419936 40 1 0 -0.343097 2.718837 4.047742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123829 0.000000 3 H 1.124768 1.795333 0.000000 4 C 1.524495 2.163521 2.146452 0.000000 5 H 2.184833 3.105465 2.494978 1.122340 0.000000 6 H 2.121679 2.436580 2.368601 1.122498 1.799864 7 C 2.579715 2.816965 3.504547 1.517391 2.185158 8 H 2.603439 2.503944 3.681377 2.178369 3.022819 9 H 3.346456 3.380542 4.138213 2.150640 2.829112 10 C 3.614387 4.107877 4.491213 2.519833 2.536159 11 H 3.469878 4.139193 4.316693 2.718965 2.514554 12 H 4.128818 4.740381 4.811450 2.792198 2.475238 13 C 4.846639 5.118676 5.828297 3.871899 4.040374 14 H 5.531731 5.752941 6.451439 4.365142 4.525401 15 H 4.787021 4.831259 5.856723 4.055346 4.486937 16 C 5.772567 6.180902 6.730919 4.936938 4.874482 17 H 6.799865 7.124613 7.782266 5.928325 5.913507 18 H 5.944195 6.524329 6.783713 5.002575 4.689987 19 C 5.584272 5.973144 6.573468 5.135110 5.132663 20 H 4.554647 4.920483 5.561467 4.285390 4.390544 21 H 6.266699 6.493252 7.313109 5.916001 6.059507 22 C 6.268467 6.836566 7.129419 5.910092 5.664567 23 H 7.334552 7.883089 8.204435 6.877912 6.608645 24 H 5.981152 6.701202 6.728412 5.522297 5.081798 25 C 6.435508 6.963491 7.251815 6.432163 6.251140 26 H 6.368722 6.725854 7.264708 6.490465 6.502356 27 H 7.534561 8.076837 8.320124 7.522122 7.285255 28 C 5.848589 6.503150 6.492952 6.061323 5.773484 29 H 6.464610 7.042577 7.063198 6.879962 6.660496 30 H 6.331781 7.117106 6.863868 6.418618 5.940241 31 C 4.417337 5.095982 5.032763 4.786408 4.571762 32 C 3.881861 4.297244 4.610679 4.540475 4.653228 33 C 3.882461 4.788218 4.269550 4.169561 3.709052 34 C 2.550395 2.937865 3.236750 3.514650 3.796215 35 H 4.664970 4.878822 5.444994 5.370022 5.602814 36 C 2.552658 3.516506 2.819914 3.109438 2.798173 37 H 4.664119 5.656904 4.905567 4.779280 4.099439 38 C 1.485789 2.282074 2.277453 2.131376 2.345136 39 H 2.770213 2.842656 3.300717 4.034597 4.477061 40 H 2.776599 3.780621 2.593105 3.442860 3.025617 6 7 8 9 10 6 H 0.000000 7 C 2.133243 0.000000 8 H 2.815279 1.122312 0.000000 9 H 2.201032 1.121676 1.805983 0.000000 10 C 3.290267 1.510148 2.177913 2.133651 0.000000 11 H 3.715398 2.156791 2.579555 3.070570 1.124640 12 H 3.344670 2.158205 3.101990 2.434459 1.121826 13 C 4.540170 2.516950 2.730258 2.779244 1.514638 14 H 4.808204 3.004804 3.385525 2.845017 2.172886 15 H 4.705592 2.593075 2.340924 2.844590 2.174340 16 C 5.753608 3.779239 3.926248 4.227136 2.476189 17 H 6.668977 4.663016 4.750843 4.936192 3.442734 18 H 5.812106 4.077341 4.472105 4.543380 2.591141 19 C 6.111639 4.133359 3.970704 4.854956 3.069763 20 H 5.307068 3.404191 3.113845 4.274547 2.634930 21 H 6.853787 4.790469 4.420751 5.422778 3.909172 22 C 6.954441 5.188038 5.150870 6.009480 4.002722 23 H 7.882690 6.054972 6.046357 6.771685 4.773211 24 H 6.551592 5.000907 5.182468 5.838000 3.725225 25 C 7.536646 5.889610 5.656333 6.838778 4.963890 26 H 7.576233 5.839394 5.400126 6.767000 5.109443 27 H 8.625445 6.974010 6.758855 7.897943 5.971794 28 C 7.181775 5.884336 5.719787 6.942213 5.130242 29 H 7.995174 6.758227 6.474092 7.836143 6.133142 30 H 7.515445 6.352416 6.367385 7.387056 5.458269 31 C 5.896769 4.814091 4.643577 5.921630 4.346502 32 C 5.605727 4.507238 4.044051 5.601075 4.420164 33 C 5.222749 4.562118 4.670322 5.649907 4.150628 34 C 4.481145 3.804182 3.358255 4.867204 4.163857 35 H 6.403263 5.159044 4.514624 6.198046 5.097536 36 C 4.078519 3.860826 3.981545 4.916541 3.927722 37 H 5.771575 5.240759 5.511339 6.272350 4.653306 38 C 3.151024 2.685084 2.613817 3.744835 3.140139 39 H 4.842244 4.422486 3.840952 5.393839 5.030094 40 H 4.215128 4.506433 4.729077 5.471176 4.707410 11 12 13 14 15 11 H 0.000000 12 H 1.804306 0.000000 13 C 2.172237 2.158242 0.000000 14 H 3.066632 2.353163 1.121469 0.000000 15 H 2.729298 3.060778 1.121909 1.806732 0.000000 16 C 2.522697 2.943392 1.511232 2.165937 2.161809 17 H 3.631002 3.808177 2.178119 2.406991 2.627340 18 H 2.495859 2.672889 2.152832 2.604914 3.078317 19 C 2.635672 3.828310 2.469099 3.430844 2.602607 20 H 2.063507 3.580488 2.465321 3.572782 2.408550 21 H 3.622921 4.741010 3.016308 3.869207 2.797884 22 C 3.265156 4.543683 3.722034 4.616047 4.061666 23 H 4.179711 5.202447 4.243550 4.967869 4.622693 24 H 2.888362 4.046473 3.787218 4.622810 4.367242 25 C 4.069215 5.642458 4.849851 5.856572 4.952331 26 H 4.322973 5.951475 4.854126 5.891962 4.698746 27 H 5.094906 6.576234 5.760219 6.700813 5.895680 28 C 4.064858 5.746024 5.450749 6.504989 5.613074 29 H 5.079871 6.807709 6.422405 7.500717 6.462450 30 H 4.368902 5.876892 5.874835 6.853195 6.225158 31 C 3.271703 5.019394 4.976491 6.056256 5.084037 32 C 3.529230 5.294730 4.977975 6.082715 4.791088 33 C 3.078219 4.580947 5.140405 6.119712 5.445608 34 C 3.460663 4.996516 5.013346 6.029609 4.801464 35 H 4.293834 6.060012 5.400049 6.511648 5.036127 36 C 3.082310 4.370230 5.150633 6.063128 5.354639 37 H 3.590265 4.863493 5.664871 6.566171 6.132788 38 C 2.574881 3.809862 4.298249 5.191515 4.302958 39 H 4.444654 5.879054 5.844629 6.825874 5.496293 40 H 3.958043 4.986716 6.041713 6.877738 6.289098 16 17 18 19 20 16 C 0.000000 17 H 1.121490 0.000000 18 H 1.121815 1.805919 0.000000 19 C 1.511052 2.175125 2.166594 0.000000 20 H 2.160940 3.041030 2.758708 1.124745 0.000000 21 H 2.166191 2.343292 3.041696 1.121838 1.806040 22 C 2.507293 3.069455 2.536078 1.508708 2.143100 23 H 2.809727 2.978969 2.778673 2.151437 3.073817 24 H 2.694851 3.438577 2.275639 2.166805 2.552721 25 C 3.845357 4.414675 3.993893 2.497698 2.661498 26 H 4.020137 4.515880 4.452777 2.521061 2.528029 27 H 4.590642 4.979789 4.657590 3.344014 3.712582 28 C 4.700033 5.492531 4.666349 3.473497 3.215058 29 H 5.690033 6.421131 5.739516 4.353844 4.062158 30 H 5.023055 5.809571 4.736849 4.018136 3.913088 31 C 4.636830 5.606637 4.659983 3.556121 2.864763 32 C 4.928390 5.865729 5.228615 3.782876 2.841043 33 C 4.986212 6.053676 4.772895 4.264025 3.556891 34 C 5.372890 6.384089 5.660203 4.535454 3.445928 35 H 5.274777 6.081706 5.731593 3.967234 3.124230 36 C 5.419117 6.530810 5.315126 4.880302 3.963644 37 H 5.365066 6.403070 4.935723 4.775024 4.259416 38 C 4.885749 5.960922 5.028388 4.445808 3.400383 39 H 6.310909 7.283171 6.673138 5.451680 4.348346 40 H 6.377690 7.497354 6.186298 5.925572 5.027470 21 22 23 24 25 21 H 0.000000 22 C 2.169552 0.000000 23 H 2.467016 1.121563 0.000000 24 H 3.102907 1.122321 1.807315 0.000000 25 C 2.799197 1.513034 2.159599 2.168266 0.000000 26 H 2.440357 2.172084 2.773773 3.038760 1.122268 27 H 3.476254 2.145412 2.255439 2.764335 1.122460 28 C 4.020913 2.566141 3.404860 2.601109 1.523352 29 H 4.703413 3.487547 4.196647 3.672772 2.131695 30 H 4.703830 2.842825 3.517674 2.507167 2.166415 31 C 4.237315 3.185263 4.245019 3.044652 2.570468 32 C 4.229647 3.890308 4.962461 4.020172 3.227349 33 C 5.147823 3.916950 4.964140 3.384085 3.682657 34 C 5.066221 4.916823 6.027695 4.877976 4.548590 35 H 4.130788 4.126495 5.096737 4.514180 3.233451 36 C 5.733407 4.935311 6.029717 4.457484 4.828949 37 H 5.731322 4.165910 5.092846 3.413096 4.027602 38 C 5.180567 4.942926 6.041618 4.674564 4.997130 39 H 5.858150 5.896440 6.992272 5.926584 5.411723 40 H 6.802365 5.921766 6.994974 5.349224 5.799225 26 27 28 29 30 26 H 0.000000 27 H 1.802205 0.000000 28 C 2.170287 2.136947 0.000000 29 H 2.446983 2.388010 1.124787 0.000000 30 H 3.096498 2.440140 1.123950 1.797426 0.000000 31 C 2.858494 3.481278 1.483137 2.114298 2.143995 32 C 3.003933 4.209128 2.533991 2.808743 3.442141 33 C 4.150692 4.543354 2.535484 3.228707 2.637868 34 C 4.347352 5.586478 3.826722 4.182688 4.560534 35 H 2.678148 4.107875 2.828730 2.800358 3.891470 36 C 5.074812 5.800978 3.827039 4.427605 4.087746 37 H 4.717759 4.715480 2.830578 3.539392 2.476539 38 C 4.994887 6.082254 4.362890 5.004090 4.872286 39 H 5.075588 6.409926 4.676197 4.841264 5.455971 40 H 6.091987 6.716807 4.674429 5.186968 4.792247 31 32 33 34 35 31 C 0.000000 32 C 1.394534 0.000000 33 C 1.395303 2.327460 0.000000 34 C 2.422355 1.465712 2.583231 0.000000 35 H 2.179936 1.073920 3.336091 2.214928 0.000000 36 C 2.422183 2.582729 1.465139 1.943886 3.637956 37 H 2.180895 3.336903 1.074010 3.639408 4.287437 38 C 2.939777 2.532418 2.530361 1.455410 3.437397 39 H 3.335945 2.205695 3.517427 1.077131 2.596669 40 H 3.333682 3.514551 2.203952 2.724347 4.531845 36 37 38 39 40 36 C 0.000000 37 H 2.214867 0.000000 38 C 1.454068 3.432642 0.000000 39 H 2.725357 4.537522 2.202053 0.000000 40 H 1.076986 2.597923 2.202175 3.222808 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): 0.6295458 0.4985447 0.3149540 Leave Link 202 at Thu Nov 12 15:00:30 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 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 15:00:30 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= 550.487413966 ECS= 6.488702340 EG= 0.740947169 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.717063476 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 645.1569149842 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 Thu Nov 12 15:00:30 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 Thu Nov 12 15:00:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:00:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 15:00:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.151420111995208 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.151420111995208 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 6.94D-04 BMatP= 6.94D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-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=5.66D-04 MaxDP=6.57D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.148932352643556 Delta-E= -0.002487759352 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.148932352643556 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 6.94D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.542D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.536D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=4.93D-03 DE=-2.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.148373537083558 Delta-E= -0.000558815560 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.148373537083558 IErMin= 3 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.198D+00-0.673D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.197D+00-0.672D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=9.85D-05 MaxDP=1.47D-03 DE=-5.59D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.148347074580215 Delta-E= -0.000026462503 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.148347074580215 IErMin= 4 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 3.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-01 0.295D+00-0.755D+00 0.154D+01 Coeff: -0.837D-01 0.295D+00-0.755D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=6.66D-04 DE=-2.65D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.148343688365003 Delta-E= -0.000003386215 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.148343688365003 IErMin= 5 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 8.59D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-02-0.204D-01 0.839D-01-0.573D+00 0.150D+01 Coeff: 0.520D-02-0.204D-01 0.839D-01-0.573D+00 0.150D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=4.58D-04 DE=-3.39D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.148341995045143 Delta-E= -0.000001693320 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.148341995045143 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 8.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-02-0.317D-01 0.772D-01-0.213D-01-0.878D+00 0.184D+01 Coeff: 0.925D-02-0.317D-01 0.772D-01-0.213D-01-0.878D+00 0.184D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=4.96D-04 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.148340640028096 Delta-E= -0.000001355017 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.148340640028096 IErMin= 7 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 5.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.153D-02 0.971D-03 0.379D-01-0.145D+00-0.749D+00 Coeff-Com: 0.185D+01 Coeff: -0.328D-03 0.153D-02 0.971D-03 0.379D-01-0.145D+00-0.749D+00 Coeff: 0.185D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=5.39D-04 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.148339680848153 Delta-E= -0.000000959180 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.148339680848153 IErMin= 8 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.173D-02 0.137D-02-0.179D-01 0.295D-01-0.173D+00 Coeff-Com: -0.145D+00 0.130D+01 Coeff: -0.404D-03 0.173D-02 0.137D-02-0.179D-01 0.295D-01-0.173D+00 Coeff: -0.145D+00 0.130D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.02D-04 DE=-9.59D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.148339346412399 Delta-E= -0.000000334436 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.148339346412399 IErMin= 9 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.356D-02-0.818D-02 0.192D-01-0.537D-01 0.856D-01 Coeff-Com: -0.346D+00-0.104D+00 0.140D+01 Coeff: -0.104D-02 0.356D-02-0.818D-02 0.192D-01-0.537D-01 0.856D-01 Coeff: -0.346D+00-0.104D+00 0.140D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=2.90D-04 DE=-3.34D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.148339190644265 Delta-E= -0.000000155768 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.148339190644265 IErMin=10 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-03 0.294D-02-0.535D-02-0.601D-02 0.112D-01 0.796D-01 Coeff-Com: -0.725D-01-0.357D+00 0.329D+00 0.102D+01 Coeff: -0.822D-03 0.294D-02-0.535D-02-0.601D-02 0.112D-01 0.796D-01 Coeff: -0.725D-01-0.357D+00 0.329D+00 0.102D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=7.72D-05 DE=-1.56D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.148339162932530 Delta-E= -0.000000027712 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.148339162932530 IErMin=11 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 3.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.910D-03 0.179D-02-0.383D-02 0.885D-02-0.151D-01 Coeff-Com: 0.281D-02 0.458D-01-0.197D+00-0.142D+00 0.130D+01 Coeff: 0.270D-03-0.910D-03 0.179D-02-0.383D-02 0.885D-02-0.151D-01 Coeff: 0.281D-02 0.458D-01-0.197D+00-0.142D+00 0.130D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=6.22D-05 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.148339156892348 Delta-E= -0.000000006040 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.148339156892348 IErMin=12 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-04-0.261D-03 0.645D-03-0.203D-02 0.145D-02 0.971D-02 Coeff-Com: 0.287D-02-0.117D-01-0.575D-01-0.937D-01 0.308D+00 0.842D+00 Coeff: 0.840D-04-0.261D-03 0.645D-03-0.203D-02 0.145D-02 0.971D-02 Coeff: 0.287D-02-0.117D-01-0.575D-01-0.937D-01 0.308D+00 0.842D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=7.06D-06 DE=-6.04D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.148339156314478 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.148339156314478 IErMin=13 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.580D-04 0.169D-03-0.241D-03-0.543D-03 0.522D-03 Coeff-Com: 0.836D-04-0.995D-03 0.192D-01 0.201D-01-0.157D+00-0.163D+00 Coeff-Com: 0.128D+01 Coeff: 0.135D-04-0.580D-04 0.169D-03-0.241D-03-0.543D-03 0.522D-03 Coeff: 0.836D-04-0.995D-03 0.192D-01 0.201D-01-0.157D+00-0.163D+00 Coeff: 0.128D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.82D-06 DE=-5.78D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.148339156246152 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.148339156246152 IErMin=14 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 9.67D-13 BMatP= 8.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.695D-04 0.172D-03-0.429D-03 0.461D-03 0.843D-03 Coeff-Com: -0.325D-03-0.860D-03-0.638D-02-0.686D-02 0.508D-01 0.677D-01 Coeff-Com: -0.654D+00 0.155D+01 Coeff: 0.212D-04-0.695D-04 0.172D-03-0.429D-03 0.461D-03 0.843D-03 Coeff: -0.325D-03-0.860D-03-0.638D-02-0.686D-02 0.508D-01 0.677D-01 Coeff: -0.654D+00 0.155D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=1.53D-06 DE=-6.83D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.148339156237284 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.148339156237284 IErMin=15 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 9.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-06 0.150D-05-0.462D-05 0.739D-05 0.900D-04-0.352D-03 Coeff-Com: -0.170D-04 0.228D-03 0.144D-02 0.146D-02-0.109D-01-0.143D-01 Coeff-Com: 0.164D+00-0.622D+00 0.148D+01 Coeff: -0.756D-06 0.150D-05-0.462D-05 0.739D-05 0.900D-04-0.352D-03 Coeff: -0.170D-04 0.228D-03 0.144D-02 0.146D-02-0.109D-01-0.143D-01 Coeff: 0.164D+00-0.622D+00 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=5.72D-07 DE=-8.87D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.148339156236261 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.148339156236261 IErMin=16 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.84D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.228D-06 0.953D-06-0.184D-04 0.379D-04 0.372D-04-0.204D-04 Coeff-Com: -0.432D-04-0.293D-03-0.144D-03 0.208D-02 0.228D-02-0.296D-01 Coeff-Com: 0.145D+00-0.636D+00 0.152D+01 Coeff: 0.228D-06 0.953D-06-0.184D-04 0.379D-04 0.372D-04-0.204D-04 Coeff: -0.432D-04-0.293D-03-0.144D-03 0.208D-02 0.228D-02-0.296D-01 Coeff: 0.145D+00-0.636D+00 0.152D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=1.87D-07 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=8.33D-09 MaxDP=1.87D-07 DE=-1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.148339156236 A.U. after 17 cycles Convg = 0.8331D-08 -V/T = 1.0010 KE=-1.434720250011D+02 PE=-1.087507167716D+03 EE= 5.859706168891D+02 Leave Link 502 at Thu Nov 12 15:00:31 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 Thu Nov 12 15:00:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 15:00:31 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7054912761 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 Thu Nov 12 15:00:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.737D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 15:00:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:00:32 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. 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= -230.908917645357 Leave Link 401 at Thu Nov 12 15:00:33 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 Thu Nov 12 15:00:34 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 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000171 CU -0.000220 UV -0.000206 TOTAL -230.570090 ITN= 1 MaxIt= 64 E= -230.5694921402 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701929625 DE=-7.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701896954 DE= 3.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701543600 DE= 3.53D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5701321690 DE= 2.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5701160055 DE= 1.62D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5701066602 DE= 9.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5700988579 DE= 7.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5700948926 DE= 3.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5700922808 DE= 2.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5700911529 DE= 1.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5700906180 DE= 5.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5700903832 DE= 2.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5700902946 DE= 8.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5700902761 DE= 1.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5700902890 DE=-1.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5700903133 DE=-2.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5700903398 DE=-2.64D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5700903639 DE=-2.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5700903844 DE=-2.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5700904010 DE=-1.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5700904141 DE=-1.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5700904241 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5700904318 DE=-7.66D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5731121756 ( 1) 0.8520173 ( 3)-0.2481098 ( 2) 0.2257367 ( 13)-0.1711359 ( 9)-0.1527454 ( 31)-0.1448990 ( 64) 0.1097715 ( 36) 0.0855910 ( 4)-0.0847831 ( 17) 0.0761352 ( 30) 0.0672983 ( 101)-0.0669484 ( 69)-0.0651802 ( 43) 0.0630981 ( 41)-0.0543347 ( 73)-0.0516743 ( 23) 0.0507761 ( 67) 0.0440439 ( 78)-0.0405191 ( 57) 0.0396796 ( 105)-0.0379773 ( 42)-0.0361905 ( 48)-0.0356674 ( 62) 0.0340220 ( 33)-0.0329659 ( 38) 0.0298169 ( 84)-0.0295285 ( 60)-0.0290586 ( 50) 0.0262394 ( 85) 0.0255389 ( 14)-0.0250299 ( 6) 0.0246228 ( 88) 0.0243987 ( 34) 0.0238006 ( 135) 0.0234374 ( 160) 0.0233095 ( 142)-0.0227252 ( 90)-0.0226305 ( 46)-0.0225973 ( 171) 0.0216055 ( 93)-0.0212973 ( 53) 0.0207431 ( 40)-0.0206168 ( 15) 0.0200536 ( 110) 0.0200385 ( 152) 0.0196429 ( 20)-0.0194534 ( 126) 0.0194445 ( 29)-0.0193623 ( 51) 0.0191372 ( ( 2) EIGENVALUE -230.5700904376 ( 4) 0.8711135 ( 6)-0.2450087 ( 20) 0.2005491 ( 47)-0.1475808 ( 5)-0.1084253 ( 24)-0.1028818 ( 37) 0.1013794 ( 22) 0.1000613 ( 1) 0.0824971 ( 58) 0.0802538 ( 7)-0.0801509 ( 21) 0.0778530 ( 137)-0.0773991 ( 113)-0.0720401 ( 71) 0.0667814 ( 70) 0.0655664 ( 106) 0.0570251 ( 76) 0.0508871 ( 19) 0.0470266 ( 45)-0.0430350 ( 26)-0.0405243 ( 99)-0.0347023 ( 32)-0.0323882 ( 107) 0.0313803 ( 28)-0.0302267 ( 39) 0.0295947 ( 66) 0.0292285 ( 166)-0.0260011 ( 154) 0.0258939 ( 125)-0.0248546 ( 3)-0.0244930 ( 56) 0.0243037 ( 72)-0.0240098 ( 63)-0.0229751 ( 2) 0.0227265 ( 149) 0.0223956 ( 52)-0.0214382 ( 68)-0.0213423 ( 108)-0.0213282 ( 103)-0.0201178 ( 173)-0.0184673 ( 49) 0.0179793 ( 13)-0.0178370 ( 132) 0.0175012 ( 124)-0.0170881 ( 150)-0.0167612 ( 86) 0.0164584 ( 102) 0.0162284 ( 109)-0.0160341 ( 9)-0.0154175 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191823D+01 2 -0.120586D-02 0.984244D+00 3 -0.430503D-03 0.459513D-01 0.182792D+01 4 0.643882D-01 -0.196226D+00 -0.411289D+00 0.103280D+01 5 -0.101993D-01 -0.351916D+00 -0.653440D-01 -0.292279D-01 0.143682D+00 6 0.171427D-03 0.192108D-01 -0.671705D-01 0.337333D-01 0.514229D-03 6 6 0.931290D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193778D+01 2 0.120590D-02 0.182717D+01 3 0.430448D-03 -0.459513D-01 0.174057D+01 4 -0.643881D-01 0.196226D+00 0.411290D+00 0.267240D+00 5 0.101993D-01 0.351916D+00 0.653440D-01 0.292279D-01 0.155278D+00 6 -0.171385D-03 -0.192108D-01 0.671705D-01 -0.337333D-01 -0.514259D-03 6 6 0.719617D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192800D+01 2 0.208048D-07 0.140571D+01 3 -0.277801D-07 0.356897D-08 0.178424D+01 4 0.212543D-07 -0.245779D-07 0.253379D-07 0.650021D+00 5 0.515222D-08 -0.589029D-07 0.220922D-07 0.107319D-07 0.149480D+00 6 0.212490D-07 0.680326D-08 0.317558D-08 -0.609656D-08 -0.148742D-07 6 6 0.825453D-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 Thu Nov 12 15:06:01 2009, MaxMem= 104857600 cpu: 326.4 (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 Thu Nov 12 15:06:01 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 Thu Nov 12 15:06:01 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= -0.0030217 Derivative Coupling -0.0007693443 0.0027490184 0.0005771562 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003571879 0.0009411198 0.0001510879 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0164089169 0.0460971060 0.0113791818 -0.0312525388 -0.0359318230 -0.0226175107 0.0552693898 -0.0116060179 0.0133376248 0.0483940676 -0.0130695097 0.0324087198 -0.0017273030 -0.0009123190 0.0072958875 -0.0379626346 -0.0483572230 -0.0383279774 0.0021288934 0.0039442148 -0.0085704264 -0.0150070452 0.0532303197 -0.0001106764 -0.0017099232 0.0041133553 -0.0009560866 -0.0005974570 -0.0011982415 0.0054330194 Unscaled Gradient Difference -0.0025140146 0.0003417565 0.0000113652 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001567040 0.0004573209 0.0002275947 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0105918394 0.0208635915 -0.0127249512 -0.0455115238 -0.0227468665 -0.0146958670 -0.0088527058 -0.0174940008 -0.0009135409 0.1016334177 -0.0614883285 -0.0339776032 -0.0074212633 -0.0034979640 0.0117352415 0.0077325281 0.0877314316 -0.0286342379 -0.0052145599 -0.0034388937 0.0050751455 -0.0371319406 -0.0129604636 0.1094332572 0.0105722885 -0.0118125374 -0.0230150957 -0.0028570911 0.0240449540 -0.0125213083 Gradient of iOther State 0.0025076917 0.0001507692 -0.0007759069 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002649034 -0.0002877846 -0.0006303359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0074332070 -0.0118104515 0.0142282898 0.0366926314 0.0153420186 0.0093774752 0.0165673860 0.0141224868 0.0027089605 -0.0856123888 0.0534312419 0.0375754104 0.0066012983 0.0031431100 -0.0095094993 -0.0132698602 -0.0889364426 0.0203972690 0.0053596541 0.0039734469 -0.0062823604 0.0314786907 0.0218606961 -0.1009025382 -0.0101242067 0.0114910735 0.0211003826 0.0026308000 -0.0224801644 0.0127128533 Gradient of iVec State. -0.0000063229 0.0004925257 -0.0007645417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001081994 0.0001695363 -0.0004027412 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0031586324 0.0090531401 0.0015033387 -0.0088188924 -0.0074048479 -0.0053183918 0.0077146802 -0.0033715141 0.0017954195 0.0160210289 -0.0080570865 0.0035978071 -0.0008199650 -0.0003548540 0.0022257423 -0.0055373321 -0.0012050110 -0.0082369689 0.0001450942 0.0005345532 -0.0012072149 -0.0056532498 0.0089002325 0.0085307190 0.0004480818 -0.0003214638 -0.0019147130 -0.0002262911 0.0015647896 0.0001915449 The angle between DerCp and UGrDif has cos= 0.140 and it is: 1.430 rad or : 81.93 degrees. The length**2 of DerCp is:0.0208 and GrDif is:0.0431 But the length of DerCp is:0.1441 and GrDif is:0.2075 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1441) and UGrDif(L=0.2075) is 81.93 degs Angle of Force (L=0.0310) and UGrDif(L=0.2075) is 50.79 degs Angle of Force (L=0.0310) and DerCp (L=0.1441) is 31.59 degs Projected Gradient of iVec State. 0.0003191925 0.0000049204 -0.0008621937 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000605649 -0.0000239985 -0.0004458640 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004204236 -0.0003062968 0.0005903122 -0.0000214077 0.0003975432 -0.0003776009 -0.0008595034 -0.0000581228 -0.0003692957 -0.0000376020 -0.0010591227 0.0008204598 0.0000497767 0.0000715512 0.0000851543 0.0002228421 0.0000440473 0.0004273903 0.0001958155 0.0001421145 -0.0001670772 -0.0002344815 0.0009890304 -0.0000055538 -0.0000917170 -0.0000876592 0.0000447610 0.0000972261 -0.0001140069 0.0002595076 Projected Ivec Gradient: RMS= 0.00023 MAX= 0.00106 Leave Link 1003 at Thu Nov 12 15:07:22 2009, MaxMem= 104857600 cpu: 80.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.016021029 RMS 0.002832385 Leave Link 716 at Thu Nov 12 15:07:22 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 Thu Nov 12 15:07:23 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= 86.415524581 ECS= 2.209618481 EG= 0.229397580 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.854540642 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 120.1389624767 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 Thu Nov 12 15:07:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 15:07:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:07:25 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. Leave Link 401 at Thu Nov 12 15:07:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.211632174597483 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211632174597483 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-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=1.00D-03 MaxDP=6.16D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210789639580185 Delta-E= -0.000842535017 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210789639580185 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.584D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=5.02D-03 DE=-8.43D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210560463923869 Delta-E= -0.000229175656 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210560463923869 IErMin= 3 ErrMin= 2.51D-04 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 3.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.260D+00-0.841D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.839D+00 0.158D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=1.50D-03 DE=-2.29D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210544094056317 Delta-E= -0.000016369868 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210544094056317 IErMin= 4 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D+00 0.496D+00-0.105D+01 0.171D+01 Coeff: -0.149D+00 0.496D+00-0.105D+01 0.171D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=6.44D-04 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210541266683919 Delta-E= -0.000002827372 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210541266683919 IErMin= 5 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-01-0.259D+00 0.586D+00-0.133D+01 0.192D+01 Coeff: 0.770D-01-0.259D+00 0.586D+00-0.133D+01 0.192D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=9.84D-05 MaxDP=5.43D-04 DE=-2.83D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210539422210132 Delta-E= -0.000001844474 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210539422210132 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 6.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.924D-01-0.233D+00 0.849D+00-0.287D+01 0.319D+01 Coeff: -0.276D-01 0.924D-01-0.233D+00 0.849D+00-0.287D+01 0.319D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=9.88D-04 DE=-1.84D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210537393825163 Delta-E= -0.000002028385 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210537393825163 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.395D-02 0.887D-02-0.152D+00 0.820D+00-0.147D+01 Coeff-Com: 0.179D+01 Coeff: -0.193D-02 0.395D-02 0.887D-02-0.152D+00 0.820D+00-0.147D+01 Coeff: 0.179D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=5.00D-04 DE=-2.03D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210536955539951 Delta-E= -0.000000438285 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210536955539951 IErMin= 8 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-03-0.251D-02 0.534D-02-0.252D-01 0.122D+00-0.252D-01 Coeff-Com: -0.690D+00 0.161D+01 Coeff: 0.959D-03-0.251D-02 0.534D-02-0.252D-01 0.122D+00-0.252D-01 Coeff: -0.690D+00 0.161D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=1.92D-04 DE=-4.38D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210536894751499 Delta-E= -0.000000060788 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210536894751499 IErMin= 9 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.397D-02-0.726D-02 0.131D-02 0.298D-01-0.821D-01 Coeff-Com: 0.238D+00-0.647D+00 0.146D+01 Coeff: -0.123D-02 0.397D-02-0.726D-02 0.131D-02 0.298D-01-0.821D-01 Coeff: 0.238D+00-0.647D+00 0.146D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=4.05D-05 DE=-6.08D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210536890767500 Delta-E= -0.000000003984 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210536890767500 IErMin=10 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.380D-03-0.136D-02 0.774D-02-0.250D-01 0.444D-01 Coeff-Com: -0.914D-01 0.210D+00-0.614D+00 0.147D+01 Coeff: -0.104D-03 0.380D-03-0.136D-02 0.774D-02-0.250D-01 0.444D-01 Coeff: -0.914D-01 0.210D+00-0.614D+00 0.147D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=8.78D-06 DE=-3.98D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210536890483425 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210536890483425 IErMin=11 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.422D-03-0.605D-03-0.158D-02 0.930D-02-0.195D-01 Coeff-Com: 0.451D-01-0.108D+00 0.302D+00-0.892D+00 0.167D+01 Coeff: -0.134D-03 0.422D-03-0.605D-03-0.158D-02 0.930D-02-0.195D-01 Coeff: 0.451D-01-0.108D+00 0.302D+00-0.892D+00 0.167D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=3.44D-06 DE=-2.84D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210536890452275 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210536890452275 IErMin=12 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.757D-04 0.326D-04 0.111D-02-0.443D-02 0.882D-02 Coeff-Com: -0.204D-01 0.484D-01-0.134D+00 0.405D+00-0.924D+00 0.162D+01 Coeff: 0.259D-04-0.757D-04 0.326D-04 0.111D-02-0.443D-02 0.882D-02 Coeff: -0.204D-01 0.484D-01-0.134D+00 0.405D+00-0.924D+00 0.162D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=8.93D-07 DE=-3.12D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210536890450612 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210536890450612 IErMin=13 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.531D-04-0.514D-04-0.464D-03 0.188D-02-0.392D-02 Coeff-Com: 0.962D-02-0.234D-01 0.650D-01-0.194D+00 0.458D+00-0.983D+00 Coeff-Com: 0.167D+01 Coeff: -0.175D-04 0.531D-04-0.514D-04-0.464D-03 0.188D-02-0.392D-02 Coeff: 0.962D-02-0.234D-01 0.650D-01-0.194D+00 0.458D+00-0.983D+00 Coeff: 0.167D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=1.84D-07 DE=-1.66D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210536890450527 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.99D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210536890450527 IErMin=14 ErrMin= 3.99D-09 ErrMax= 3.99D-09 EMaxC= 1.00D-01 BMatC= 9.28D-16 BMatP= 1.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.470D-04 0.668D-04 0.178D-03-0.930D-03 0.203D-02 Coeff-Com: -0.501D-02 0.121D-01-0.334D-01 0.100D+00-0.235D+00 0.512D+00 Coeff-Com: -0.103D+01 0.168D+01 Coeff: 0.150D-04-0.470D-04 0.668D-04 0.178D-03-0.930D-03 0.203D-02 Coeff: -0.501D-02 0.121D-01-0.334D-01 0.100D+00-0.235D+00 0.512D+00 Coeff: -0.103D+01 0.168D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=4.53D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=6.88D-09 MaxDP=4.53D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210536890451 A.U. after 15 cycles Convg = 0.6877D-08 -V/T = 1.0043 KE=-4.945260197394D+01 PE=-1.699571270485D+02 EE= 9.948130343622D+01 Leave Link 502 at Thu Nov 12 15:07:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 15:07:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210536890451 ONIOM: gridpoint 2 method: high system: model energy: -230.570090437576 ONIOM: gridpoint 3 method: low system: real energy: 0.148339156236 ONIOM: extrapolated energy = -230.632288171790 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=0.1444) and UGrDif(L=0.2076) is 81.87 degs Angle of Force (L=0.0310) and UGrDif(L=0.2076) is 50.98 degs Angle of Force (L=0.0310) and DerCp (L=0.1444) is 31.30 degs Conical Intersection: SCoef= 0.02910588 EDif= -0.00302174 (' Scaled Projected Gradient of iVec State. ') 0.0001769658 0.0000108187 -0.0006239062 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000404556 -0.0000075614 -0.0003178605 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000908268 0.0003089620 0.0000900658 -0.0013733092 -0.0002771193 -0.0008135042 -0.0011255624 -0.0005777956 -0.0003971361 0.0029824566 -0.0028870786 -0.0001916414 -0.0001708388 -0.0000324295 0.0004337834 0.0004547153 0.0026555494 -0.0004222372 0.0000406312 0.0000396456 -0.0000157143 -0.0012704992 0.0006050394 0.0030109326 0.0002227808 -0.0004391622 -0.0006396417 0.0000122886 0.0006011316 -0.0001131402 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:07:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176966 -0.000010819 0.000623906 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 0.000040456 0.000007561 0.000317860 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000090827 -0.000308962 -0.000090066 32 6 0.001373309 0.000277119 0.000813504 33 6 0.001125562 0.000577796 0.000397136 34 6 -0.002982457 0.002887079 0.000191641 35 1 0.000170839 0.000032430 -0.000433783 36 6 -0.000454715 -0.002655549 0.000422237 37 1 -0.000040631 -0.000039646 0.000015714 38 6 0.001270499 -0.000605039 -0.003010933 39 1 -0.000222781 0.000439162 0.000639642 40 1 -0.000012289 -0.000601132 0.000113140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010933 RMS 0.000591721 Leave Link 716 at Thu Nov 12 15:07:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001814316 RMS 0.000334644 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 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00341 0.00514 0.00525 0.00528 0.00541 Eigenvalues --- 0.00736 0.00920 0.01081 0.01164 0.01468 Eigenvalues --- 0.01814 0.01848 0.01991 0.02074 0.02156 Eigenvalues --- 0.02664 0.03158 0.03446 0.03512 0.03679 Eigenvalues --- 0.03717 0.03824 0.04101 0.04317 0.04686 Eigenvalues --- 0.04844 0.04860 0.04963 0.04970 0.04997 Eigenvalues --- 0.05027 0.05141 0.05271 0.05588 0.06255 Eigenvalues --- 0.06705 0.06981 0.07503 0.07909 0.07948 Eigenvalues --- 0.08211 0.08350 0.08397 0.08414 0.08681 Eigenvalues --- 0.08833 0.08936 0.09693 0.10208 0.10304 Eigenvalues --- 0.11914 0.11988 0.12031 0.12168 0.12269 Eigenvalues --- 0.12436 0.12858 0.13579 0.14205 0.14708 Eigenvalues --- 0.15886 0.15981 0.16082 0.16129 0.18117 Eigenvalues --- 0.20965 0.21811 0.21869 0.21894 0.21944 Eigenvalues --- 0.23007 0.24072 0.24778 0.28201 0.29766 Eigenvalues --- 0.29825 0.29917 0.30344 0.30380 0.30577 Eigenvalues --- 0.30643 0.30655 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34965 0.35915 Eigenvalues --- 0.36484 0.36496 0.36514 0.37436 0.39690 Eigenvalues --- 0.42391 0.44846 0.56176 0.921431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 77.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458498 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 R2 2.12550 0.00000 0.00000 0.00000 0.00000 2.12550 R3 2.88088 0.00001 0.00000 0.00002 0.00002 2.88090 R4 2.80774 -0.00029 0.00000 0.00007 0.00007 2.80780 R5 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86745 0.00001 0.00000 0.00018 0.00018 2.86764 R8 2.12086 0.00000 0.00000 0.00000 0.00000 2.12086 R9 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 R10 2.85377 0.00008 0.00000 0.00027 0.00027 2.85403 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.86225 0.00001 0.00000 0.00018 0.00018 2.86243 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12010 0.00000 0.00000 0.00000 0.00000 2.12011 R16 2.85581 0.00009 0.00000 0.00035 0.00035 2.85616 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85548 0.00002 0.00000 0.00018 0.00018 2.85566 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85104 0.00008 0.00000 0.00025 0.00024 2.85129 R23 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 R25 2.85922 0.00002 0.00000 0.00014 0.00014 2.85936 R26 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87872 -0.00001 0.00000 -0.00013 -0.00013 2.87859 R29 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 R30 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 R31 2.80272 0.00007 0.00000 0.00028 0.00029 2.80301 R32 2.63529 -0.00076 0.00000 -0.00081 -0.00081 2.63448 R33 2.63674 -0.00049 0.00000 0.00145 0.00145 2.63820 R34 2.76979 0.00162 0.00000 0.00240 0.00240 2.77219 R35 2.02941 0.00004 0.00000 0.00006 0.00006 2.02947 R36 2.76871 0.00133 0.00000 -0.00044 -0.00044 2.76827 R37 2.02958 -0.00003 0.00000 -0.00001 -0.00001 2.02957 R38 2.75033 -0.00178 0.00000 -0.00162 -0.00162 2.74871 R39 2.03548 -0.00018 0.00000 -0.00010 -0.00010 2.03538 R40 2.74779 -0.00028 0.00000 0.00185 0.00185 2.74964 R41 2.03521 -0.00009 0.00000 -0.00008 -0.00008 2.03513 A1 1.84934 -0.00003 0.00000 0.00040 0.00039 1.84974 A2 1.89568 0.00009 0.00000 0.00015 0.00015 1.89583 A3 2.11790 -0.00002 0.00000 0.00009 0.00009 2.11800 A4 1.87220 0.00003 0.00000 0.00042 0.00042 1.87263 A5 2.10930 0.00009 0.00000 0.00072 0.00072 2.11002 A6 1.57325 -0.00016 0.00000 -0.00223 -0.00224 1.57101 A7 1.92589 0.00001 0.00000 -0.00051 -0.00051 1.92538 A8 1.84218 -0.00003 0.00000 0.00072 0.00073 1.84290 A9 2.02464 0.00004 0.00000 -0.00040 -0.00040 2.02423 A10 1.86053 0.00000 0.00000 0.00012 0.00011 1.86065 A11 1.93485 -0.00006 0.00000 -0.00047 -0.00046 1.93439 A12 1.86513 0.00004 0.00000 0.00070 0.00070 1.86583 A13 1.92559 0.00002 0.00000 -0.00022 -0.00022 1.92537 A14 1.88889 0.00003 0.00000 0.00016 0.00016 1.88905 A15 1.96650 -0.00007 0.00000 0.00013 0.00014 1.96664 A16 1.87071 -0.00001 0.00000 0.00000 0.00000 1.87071 A17 1.93366 0.00004 0.00000 -0.00040 -0.00040 1.93325 A18 1.87469 0.00000 0.00000 0.00035 0.00035 1.87504 A19 1.90257 0.00002 0.00000 0.00008 0.00008 1.90265 A20 1.90731 -0.00004 0.00000 -0.00010 -0.00010 1.90722 A21 1.96580 0.00004 0.00000 0.00006 0.00006 1.96586 A22 1.86521 0.00001 0.00000 -0.00001 -0.00001 1.86520 A23 1.91813 -0.00002 0.00000 0.00003 0.00003 1.91817 A24 1.90210 -0.00001 0.00000 -0.00006 -0.00006 1.90203 A25 1.92227 -0.00004 0.00000 -0.00045 -0.00045 1.92183 A26 1.92380 -0.00005 0.00000 0.00008 0.00008 1.92388 A27 1.91703 0.00014 0.00000 0.00088 0.00088 1.91791 A28 1.87257 0.00002 0.00000 -0.00016 -0.00016 1.87241 A29 1.91687 -0.00007 0.00000 -0.00038 -0.00038 1.91649 A30 1.91082 -0.00001 0.00000 0.00000 0.00000 1.91082 A31 1.93349 -0.00008 0.00000 -0.00047 -0.00047 1.93302 A32 1.89883 -0.00002 0.00000 0.00018 0.00018 1.89901 A33 1.91226 0.00016 0.00000 0.00071 0.00070 1.91296 A34 1.87144 0.00003 0.00000 -0.00012 -0.00012 1.87132 A35 1.92960 -0.00004 0.00000 -0.00050 -0.00050 1.92910 A36 1.91762 -0.00005 0.00000 0.00020 0.00020 1.91782 A37 1.90698 -0.00001 0.00000 0.00001 0.00001 1.90700 A38 1.91705 -0.00001 0.00000 -0.00016 -0.00016 1.91688 A39 1.95927 0.00004 0.00000 0.00036 0.00036 1.95963 A40 1.86766 0.00001 0.00000 -0.00006 -0.00006 1.86761 A41 1.88585 0.00002 0.00000 0.00011 0.00011 1.88596 A42 1.92442 -0.00004 0.00000 -0.00027 -0.00027 1.92414 A43 1.90015 0.00000 0.00000 0.00034 0.00034 1.90049 A44 1.92017 0.00003 0.00000 -0.00027 -0.00027 1.91990 A45 1.94599 -0.00005 0.00000 -0.00015 -0.00015 1.94584 A46 1.87284 -0.00001 0.00000 0.00003 0.00004 1.87287 A47 1.90607 0.00002 0.00000 0.00018 0.00018 1.90625 A48 1.91702 0.00001 0.00000 -0.00012 -0.00012 1.91690 A49 1.92227 -0.00005 0.00000 -0.00049 -0.00049 1.92178 A50 1.88619 0.00004 0.00000 0.00088 0.00088 1.88707 A51 2.01361 0.00001 0.00000 -0.00077 -0.00077 2.01284 A52 1.86416 0.00000 0.00000 0.00015 0.00015 1.86431 A53 1.90763 0.00001 0.00000 -0.00044 -0.00044 1.90720 A54 1.86328 -0.00002 0.00000 0.00079 0.00079 1.86407 A55 1.85424 0.00002 0.00000 0.00090 0.00091 1.85515 A56 1.90075 0.00009 0.00000 0.00016 0.00016 1.90091 A57 2.05089 -0.00019 0.00000 -0.00221 -0.00221 2.04868 A58 1.85227 -0.00002 0.00000 0.00036 0.00036 1.85264 A59 1.87690 0.00010 0.00000 0.00105 0.00105 1.87795 A60 1.91778 0.00002 0.00000 0.00001 0.00001 1.91779 A61 2.15362 0.00048 0.00000 0.00042 0.00041 2.15403 A62 2.15482 0.00032 0.00000 0.00057 0.00056 2.15539 A63 1.97359 -0.00082 0.00000 -0.00134 -0.00135 1.97224 A64 2.01988 -0.00004 0.00000 -0.00152 -0.00152 2.01836 A65 2.15585 0.00003 0.00000 0.00048 0.00048 2.15633 A66 2.10552 0.00000 0.00000 0.00078 0.00078 2.10630 A67 2.01945 -0.00008 0.00000 0.00010 0.00009 2.01955 A68 2.15616 0.00004 0.00000 -0.00090 -0.00092 2.15525 A69 2.10615 0.00003 0.00000 0.00034 0.00033 2.10648 A70 2.09803 0.00084 0.00000 -0.00094 -0.00096 2.09706 A71 2.08630 -0.00046 0.00000 -0.00066 -0.00069 2.08561 A72 2.09548 -0.00041 0.00000 0.00057 0.00054 2.09602 A73 2.09748 0.00066 0.00000 0.00152 0.00153 2.09900 A74 2.08452 -0.00011 0.00000 -0.00004 -0.00004 2.08448 A75 2.09785 -0.00057 0.00000 -0.00186 -0.00186 2.09598 A76 2.09875 0.00060 0.00000 -0.00396 -0.00397 2.09478 A77 2.10344 0.00042 0.00000 -0.00101 -0.00104 2.10240 A78 1.46336 -0.00181 0.00000 -0.00473 -0.00474 1.45862 D1 3.05812 0.00001 0.00000 -0.00278 -0.00278 3.05533 D2 1.05447 0.00001 0.00000 -0.00307 -0.00307 1.05140 D3 -1.00649 -0.00004 0.00000 -0.00422 -0.00422 -1.01071 D4 1.06646 -0.00002 0.00000 -0.00353 -0.00353 1.06293 D5 -0.93719 -0.00002 0.00000 -0.00381 -0.00381 -0.94100 D6 -2.99814 -0.00007 0.00000 -0.00496 -0.00496 -3.00311 D7 -1.07219 -0.00006 0.00000 -0.00356 -0.00356 -1.07575 D8 -3.07584 -0.00006 0.00000 -0.00384 -0.00384 -3.07968 D9 1.14639 -0.00011 0.00000 -0.00499 -0.00499 1.14140 D10 -0.77091 -0.00092 0.00000 -0.00555 -0.00555 -0.77646 D11 -2.54273 0.00083 0.00000 0.00448 0.00447 -2.53826 D12 1.63136 -0.00086 0.00000 -0.00351 -0.00351 1.62785 D13 -0.14046 0.00088 0.00000 0.00651 0.00651 -0.13395 D14 -2.72637 -0.00091 0.00000 -0.00428 -0.00428 -2.73065 D15 1.78499 0.00084 0.00000 0.00574 0.00575 1.79074 D16 0.17277 0.00000 0.00000 0.00380 0.00380 0.17656 D17 2.21446 0.00001 0.00000 0.00377 0.00377 2.21823 D18 -1.99844 -0.00002 0.00000 0.00438 0.00439 -1.99406 D19 2.38687 -0.00002 0.00000 0.00234 0.00234 2.38921 D20 -1.85462 -0.00001 0.00000 0.00231 0.00231 -1.85231 D21 0.21566 -0.00003 0.00000 0.00292 0.00292 0.21859 D22 -1.87549 -0.00002 0.00000 0.00263 0.00263 -1.87287 D23 0.16620 -0.00001 0.00000 0.00260 0.00260 0.16880 D24 2.23648 -0.00003 0.00000 0.00321 0.00322 2.23970 D25 0.93985 -0.00001 0.00000 -0.00050 -0.00050 0.93934 D26 -1.09287 0.00000 0.00000 -0.00047 -0.00047 -1.09335 D27 3.07360 0.00000 0.00000 -0.00036 -0.00036 3.07324 D28 -1.22693 -0.00001 0.00000 -0.00001 -0.00001 -1.22694 D29 3.02354 0.00000 0.00000 0.00001 0.00001 3.02355 D30 0.90683 0.00001 0.00000 0.00013 0.00012 0.90696 D31 3.01841 -0.00002 0.00000 0.00000 0.00000 3.01841 D32 0.98569 -0.00001 0.00000 0.00003 0.00003 0.98572 D33 -1.13102 0.00000 0.00000 0.00014 0.00014 -1.13088 D34 1.50867 -0.00004 0.00000 -0.00107 -0.00107 1.50760 D35 -0.55423 -0.00002 0.00000 -0.00065 -0.00065 -0.55487 D36 -2.66110 -0.00006 0.00000 -0.00126 -0.00126 -2.66236 D37 -2.64956 -0.00001 0.00000 -0.00091 -0.00091 -2.65046 D38 1.57073 0.00001 0.00000 -0.00048 -0.00048 1.57025 D39 -0.53615 -0.00003 0.00000 -0.00110 -0.00110 -0.53724 D40 -0.61101 -0.00002 0.00000 -0.00094 -0.00094 -0.61195 D41 -2.67390 0.00001 0.00000 -0.00052 -0.00052 -2.67442 D42 1.50240 -0.00004 0.00000 -0.00113 -0.00113 1.50127 D43 -2.83836 0.00001 0.00000 0.00228 0.00228 -2.83608 D44 -0.78536 -0.00001 0.00000 0.00197 0.00197 -0.78339 D45 1.31135 0.00001 0.00000 0.00274 0.00274 1.31409 D46 -0.72170 0.00001 0.00000 0.00205 0.00204 -0.71965 D47 1.33130 -0.00001 0.00000 0.00173 0.00173 1.33303 D48 -2.85518 0.00001 0.00000 0.00251 0.00251 -2.85267 D49 1.33013 -0.00001 0.00000 0.00163 0.00163 1.33177 D50 -2.90005 -0.00004 0.00000 0.00132 0.00132 -2.89874 D51 -0.80335 -0.00001 0.00000 0.00209 0.00210 -0.80125 D52 -0.40393 -0.00003 0.00000 -0.00200 -0.00200 -0.40593 D53 1.63980 -0.00004 0.00000 -0.00216 -0.00216 1.63765 D54 -2.49566 -0.00007 0.00000 -0.00238 -0.00238 -2.49804 D55 -2.53974 -0.00001 0.00000 -0.00155 -0.00155 -2.54128 D56 -0.49600 -0.00002 0.00000 -0.00171 -0.00171 -0.49771 D57 1.65172 -0.00005 0.00000 -0.00193 -0.00193 1.64979 D58 1.68127 0.00002 0.00000 -0.00121 -0.00121 1.68005 D59 -2.55819 0.00001 0.00000 -0.00137 -0.00137 -2.55956 D60 -0.41046 -0.00002 0.00000 -0.00160 -0.00159 -0.41206 D61 -1.16942 0.00000 0.00000 0.00014 0.00014 -1.16928 D62 0.87837 0.00001 0.00000 0.00022 0.00022 0.87859 D63 3.00972 0.00002 0.00000 -0.00022 -0.00022 3.00950 D64 3.00977 -0.00002 0.00000 -0.00018 -0.00017 3.00960 D65 -1.22563 -0.00001 0.00000 -0.00009 -0.00009 -1.22572 D66 0.90573 0.00000 0.00000 -0.00053 -0.00053 0.90520 D67 0.97415 -0.00001 0.00000 -0.00002 -0.00002 0.97413 D68 3.02194 0.00000 0.00000 0.00007 0.00007 3.02200 D69 -1.12989 0.00000 0.00000 -0.00038 -0.00038 -1.13027 D70 0.38767 -0.00003 0.00000 0.00231 0.00231 0.38998 D71 2.41811 -0.00003 0.00000 0.00273 0.00273 2.42084 D72 -1.78174 -0.00002 0.00000 0.00389 0.00389 -1.77785 D73 -1.71291 -0.00001 0.00000 0.00186 0.00186 -1.71104 D74 0.31753 -0.00001 0.00000 0.00228 0.00228 0.31982 D75 2.40087 0.00001 0.00000 0.00344 0.00344 2.40432 D76 2.52084 -0.00001 0.00000 0.00178 0.00178 2.52262 D77 -1.73191 -0.00001 0.00000 0.00220 0.00220 -1.72971 D78 0.35143 0.00000 0.00000 0.00336 0.00336 0.35479 D79 -3.07694 -0.00007 0.00000 -0.00624 -0.00624 -3.08318 D80 -1.08854 -0.00004 0.00000 -0.00529 -0.00528 -1.09382 D81 1.10542 -0.00009 0.00000 -0.00689 -0.00688 1.09854 D82 1.02921 -0.00002 0.00000 -0.00464 -0.00464 1.02456 D83 3.01761 0.00000 0.00000 -0.00369 -0.00369 3.01392 D84 -1.07161 -0.00005 0.00000 -0.00529 -0.00529 -1.07690 D85 -0.98102 -0.00002 0.00000 -0.00502 -0.00502 -0.98604 D86 1.00739 0.00000 0.00000 -0.00407 -0.00407 1.00331 D87 -3.08184 -0.00004 0.00000 -0.00567 -0.00567 -3.08751 D88 1.07639 0.00014 0.00000 0.00522 0.00522 1.08161 D89 -2.12040 -0.00022 0.00000 -0.00316 -0.00316 -2.12356 D90 -1.01253 0.00016 0.00000 0.00468 0.00468 -1.00785 D91 2.07386 -0.00020 0.00000 -0.00370 -0.00370 2.07016 D92 -3.02126 0.00013 0.00000 0.00366 0.00367 -3.01759 D93 0.06514 -0.00023 0.00000 -0.00472 -0.00472 0.06042 D94 -3.06625 0.00000 0.00000 -0.01100 -0.01099 -3.07723 D95 0.14192 0.00018 0.00000 -0.00665 -0.00664 0.13527 D96 0.12539 0.00030 0.00000 -0.00345 -0.00344 0.12195 D97 -2.94963 0.00047 0.00000 0.00090 0.00090 -2.94873 D98 3.06820 0.00010 0.00000 0.00570 0.00570 3.07390 D99 -0.13033 -0.00020 0.00000 -0.00350 -0.00349 -0.13382 D100 -0.12348 -0.00019 0.00000 -0.00186 -0.00186 -0.12534 D101 2.96117 -0.00049 0.00000 -0.01106 -0.01105 2.95012 D102 0.71943 0.00112 0.00000 0.01092 0.01092 0.73035 D103 -2.51044 0.00070 0.00000 -0.00245 -0.00244 -2.51288 D104 -2.48666 0.00095 0.00000 0.00670 0.00670 -2.47996 D105 0.56665 0.00053 0.00000 -0.00667 -0.00666 0.55999 D106 -0.72512 -0.00077 0.00000 0.00269 0.00269 -0.72243 D107 2.50398 -0.00046 0.00000 0.00763 0.00764 2.51162 D108 2.47165 -0.00048 0.00000 0.01164 0.01165 2.48330 D109 -0.58244 -0.00017 0.00000 0.01659 0.01659 -0.56584 D110 2.91099 -0.00028 0.00000 -0.00236 -0.00237 2.90862 D111 -1.24472 -0.00077 0.00000 -0.00743 -0.00742 -1.25214 D112 -0.14186 0.00015 0.00000 0.01114 0.01114 -0.13072 D113 1.98561 -0.00035 0.00000 0.00608 0.00609 1.99170 D114 -2.91255 0.00033 0.00000 -0.00698 -0.00698 -2.91952 D115 1.24760 0.00065 0.00000 0.00091 0.00091 1.24851 D116 0.14087 0.00004 0.00000 -0.01187 -0.01186 0.12900 D117 -1.98217 0.00036 0.00000 -0.00398 -0.00398 -1.98614 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.021448 0.001800 NO RMS Displacement 0.004584 0.001200 NO Predicted change in Energy=-2.846904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:07:28 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472212 1.439686 1.587415 2 1 0 -0.585271 0.480290 1.013162 3 1 0 -1.499310 1.695972 1.967534 4 6 0 -0.059746 2.541604 0.617998 5 1 0 -0.025886 3.531846 1.145181 6 1 0 -0.889660 2.607221 -0.134955 7 6 0 1.221717 2.299122 -0.157776 8 1 0 1.568417 1.241081 -0.016585 9 1 0 1.001732 2.432865 -1.249507 10 6 0 2.316081 3.274311 0.206021 11 1 0 2.468418 3.255183 1.320132 12 1 0 1.989174 4.313947 -0.060023 13 6 0 3.622886 2.973421 -0.498356 14 1 0 3.639877 3.465102 -1.506152 15 1 0 3.728673 1.868943 -0.664551 16 6 0 4.782103 3.471241 0.333971 17 1 0 5.712307 3.550702 -0.287437 18 1 0 4.543046 4.501779 0.707209 19 6 0 5.003761 2.539776 1.503079 20 1 0 4.050448 1.983962 1.720604 21 1 0 5.777541 1.772374 1.236845 22 6 0 5.410172 3.278787 2.754192 23 1 0 6.427488 3.724527 2.598350 24 1 0 4.700250 4.126366 2.947125 25 6 0 5.448331 2.357902 3.954199 26 1 0 5.570119 1.293485 3.620028 27 1 0 6.356911 2.613537 4.561693 28 6 0 4.250599 2.457177 4.890133 29 1 0 4.463319 1.763367 5.749507 30 1 0 4.213660 3.492511 5.326005 31 6 0 2.922217 2.094224 4.338942 32 6 0 2.611088 0.822432 3.860119 33 6 0 1.833760 2.968083 4.313439 34 6 0 1.273707 0.673637 3.275904 35 1 0 3.262727 -0.025320 3.960377 36 6 0 0.628891 2.463312 3.650528 37 1 0 1.833102 3.928008 4.795128 38 6 0 0.735241 1.710742 2.409767 39 1 0 0.733481 -0.247639 3.415568 40 1 0 -0.339626 2.726086 4.041334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123828 0.000000 3 H 1.124768 1.795599 0.000000 4 C 1.524507 2.163641 2.146785 0.000000 5 H 2.184471 3.105211 2.493527 1.122340 0.000000 6 H 2.122254 2.436116 2.371183 1.122498 1.799941 7 C 2.579480 2.818590 3.504957 1.517488 2.184907 8 H 2.603157 2.505504 3.681658 2.178295 3.023095 9 H 3.347693 3.383903 4.140963 2.150846 2.828124 10 C 3.612296 4.108025 4.489019 2.520147 2.536366 11 H 3.466233 4.137544 4.311976 2.719154 2.515690 12 H 4.127209 4.740930 4.809813 2.792667 2.474806 13 C 4.844854 5.119470 5.826610 3.872272 4.040617 14 H 5.530077 5.753948 6.450393 4.364869 4.524582 15 H 4.785713 4.832514 5.855733 4.055802 4.487437 16 C 5.771150 6.181892 6.728764 4.938461 4.876319 17 H 6.798510 7.125901 7.780253 5.929139 5.914356 18 H 5.941716 6.524232 6.780194 5.003592 4.691239 19 C 5.586018 5.976519 6.574014 5.140280 5.139031 20 H 4.557240 4.924570 5.562709 4.291900 4.398131 21 H 6.268413 6.496529 7.313844 5.920187 6.064974 22 C 6.272647 6.841644 7.131976 5.918342 5.674828 23 H 7.338143 7.887755 8.206528 6.885151 6.617768 24 H 5.985100 6.706027 6.730599 5.531172 5.092820 25 C 6.441864 6.969897 7.256356 6.442274 6.263846 26 H 6.376727 6.733932 7.271145 6.501181 6.515396 27 H 7.540635 8.083112 8.324170 7.532024 7.297666 28 C 5.852194 6.505737 6.494804 6.069377 5.785145 29 H 6.464305 7.040419 7.061219 6.884486 6.669355 30 H 6.336287 7.120661 6.866215 6.428962 5.954375 31 C 4.418310 5.095886 5.033099 4.789329 4.578010 32 C 3.879809 4.294057 4.608722 4.538749 4.654614 33 C 3.883904 4.788804 4.269765 4.174150 3.716715 34 C 2.546774 2.934822 3.232124 3.511675 3.794507 35 H 4.661219 4.873274 5.441624 5.366509 5.603011 36 C 2.552777 3.516000 2.819666 3.110721 2.801296 37 H 4.668580 5.660260 4.907366 4.790971 4.115202 38 C 1.485825 2.282162 2.277939 2.129030 2.344122 39 H 2.764580 2.835585 3.295419 4.029328 4.473903 40 H 2.773828 3.778063 2.589720 3.439708 3.022480 6 7 8 9 10 6 H 0.000000 7 C 2.133860 0.000000 8 H 2.814692 1.122313 0.000000 9 H 2.202269 1.121676 1.805983 0.000000 10 C 3.292119 1.510290 2.177747 2.134035 0.000000 11 H 3.716694 2.156972 2.579423 3.070898 1.124640 12 H 3.347569 2.158256 3.101843 2.434827 1.121825 13 C 4.541941 2.517198 2.730192 2.779726 1.514734 14 H 4.809662 3.004185 3.384675 2.844501 2.172642 15 H 4.706860 2.593589 2.341106 2.845415 2.174482 16 C 5.756329 3.780480 3.927376 4.228100 2.477179 17 H 6.670785 4.663547 4.751793 4.936056 3.442999 18 H 5.814884 4.078127 4.472633 4.544231 2.591763 19 C 6.117199 4.137658 3.974617 4.858436 3.073358 20 H 5.313777 3.410185 3.119324 4.279923 2.639506 21 H 6.857870 4.793534 4.423810 5.424624 3.911537 22 C 6.963193 5.194464 5.156407 6.014942 4.008316 23 H 7.890499 6.060368 6.051113 6.775929 4.778033 24 H 6.561563 5.007936 5.188143 5.844544 3.731476 25 C 7.546752 5.897123 5.662875 6.845174 4.969872 26 H 7.586470 5.847367 5.407524 6.773530 5.115454 27 H 8.635469 6.981580 6.765644 7.904468 5.978027 28 C 7.190013 5.889015 5.722664 6.946288 5.133320 29 H 7.999585 6.759513 6.473103 7.836900 6.133826 30 H 7.526599 6.359855 6.372560 7.394368 5.464673 31 C 5.899943 4.811877 4.640177 5.918927 4.340626 32 C 5.603688 4.500494 4.036244 5.593907 4.410348 33 C 5.228331 4.562222 4.669267 5.650230 4.146961 34 C 4.478042 3.799351 3.354003 4.862942 4.156229 35 H 6.398776 5.150528 4.504519 6.188511 5.087130 36 C 4.081248 3.857665 3.977974 4.914293 3.920326 37 H 5.784775 5.249602 5.517446 6.282057 4.660524 38 C 3.149537 2.678643 2.608054 3.739353 3.130543 39 H 4.836427 4.415106 3.833156 5.387021 5.020951 40 H 4.214031 4.500291 4.723619 5.466097 4.697122 11 12 13 14 15 11 H 0.000000 12 H 1.804296 0.000000 13 C 2.172345 2.158277 0.000000 14 H 3.066637 2.353009 1.121469 0.000000 15 H 2.729263 3.060941 1.121911 1.806627 0.000000 16 C 2.524348 2.943779 1.511416 2.165819 2.161972 17 H 3.632413 3.807359 2.177940 2.405735 2.627800 18 H 2.496749 2.673235 2.153127 2.605644 3.078434 19 C 2.640690 3.831280 2.469941 3.431018 2.602785 20 H 2.068624 3.584455 2.466906 3.574115 2.409509 21 H 3.627115 4.742699 3.015954 3.867683 2.796873 22 C 3.272767 4.549131 3.723803 4.617271 4.062377 23 H 4.186689 5.207014 4.244943 4.968402 4.623129 24 H 2.896056 4.053154 3.789635 4.625294 4.368539 25 C 4.077169 5.648527 4.851428 5.857630 4.952692 26 H 4.331089 5.957275 4.855408 5.892323 4.698903 27 H 5.102921 6.582460 5.762682 6.702699 5.897091 28 C 4.069140 5.750277 5.449436 6.503950 5.610076 29 H 5.081782 6.810102 6.419217 7.497903 6.456856 30 H 4.375982 5.884929 5.877214 6.856263 6.225588 31 C 3.266033 5.014841 4.966223 6.046442 5.073072 32 C 3.519967 5.286300 4.964553 6.069512 4.776696 33 C 3.073289 4.578501 5.133650 6.113651 5.438676 34 C 3.452067 4.989205 5.005266 6.021554 4.794039 35 H 4.285268 6.051016 5.385393 6.496786 5.019492 36 C 3.072729 4.363875 5.141736 6.054830 5.346198 37 H 3.596097 4.872966 5.668821 6.571518 6.135229 38 C 2.564470 3.801169 4.288360 5.181613 4.293844 39 H 4.435158 5.870653 5.834612 6.815785 5.486208 40 H 3.945883 4.976519 6.030875 6.867109 6.279420 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805835 0.000000 19 C 1.511150 2.174846 2.166823 0.000000 20 H 2.161035 3.041164 2.758446 1.124745 0.000000 21 H 2.166156 2.343105 3.042063 1.121839 1.806002 22 C 2.507784 3.068669 2.537274 1.508837 2.143298 23 H 2.810491 2.978165 2.780586 2.151802 3.074138 24 H 2.695267 3.437738 2.276592 2.166715 2.552742 25 C 3.845703 4.414060 3.994833 2.497740 2.661363 26 H 4.020169 4.514812 4.453374 2.521006 2.528629 27 H 4.592309 4.980748 4.659679 3.345380 3.713209 28 C 4.697812 5.489956 4.665059 3.470765 3.210905 29 H 5.687397 6.418662 5.738469 4.350521 4.056006 30 H 5.024339 5.810341 4.739239 4.018299 3.911685 31 C 4.625488 5.595472 4.648966 3.545907 2.853201 32 C 4.915609 5.853481 5.216406 3.772240 2.828150 33 C 4.978158 6.045712 4.764173 4.257990 3.550351 34 C 5.365670 6.377780 5.651676 4.531964 3.441832 35 H 5.261679 6.068962 5.719872 3.955911 3.110354 36 C 5.409681 6.521588 5.304628 4.874102 3.957454 37 H 5.367230 6.404924 4.938024 4.776803 4.260122 38 C 4.877026 5.952441 5.018762 4.441807 3.397087 39 H 6.302195 7.275188 6.663705 5.446338 4.342260 40 H 6.366467 7.486264 6.173326 5.918550 5.020885 21 22 23 24 25 21 H 0.000000 22 C 2.169466 0.000000 23 H 2.467190 1.121563 0.000000 24 H 3.102723 1.122320 1.807338 0.000000 25 C 2.799149 1.513110 2.159801 2.168245 0.000000 26 H 2.439655 2.171791 2.772882 3.038862 1.122268 27 H 3.478194 2.146143 2.256988 2.764056 1.122460 28 C 4.018336 2.565521 3.405480 2.600703 1.523282 29 H 4.700146 3.487827 4.199273 3.673315 2.132334 30 H 4.703810 2.844563 3.520649 2.509504 2.166472 31 C 4.228412 3.178764 4.239631 3.037787 2.568813 32 C 4.220235 3.884794 4.957734 4.014241 3.227455 33 C 5.142816 3.913887 4.961459 3.380118 3.683272 34 C 5.064535 4.916232 6.027311 4.875514 4.552397 35 H 4.119905 4.121107 5.092365 4.508840 3.233674 36 C 5.728164 4.932450 6.026730 4.453817 4.830148 37 H 5.732952 4.169213 5.096628 3.416869 4.030170 38 C 5.177291 4.942912 6.040908 4.673895 5.001730 39 H 5.854044 5.894450 6.990541 5.923396 5.413758 40 H 6.796651 5.917972 6.990917 5.344008 5.800310 26 27 28 29 30 26 H 0.000000 27 H 1.802308 0.000000 28 C 2.169903 2.137492 0.000000 29 H 2.445501 2.391523 1.124786 0.000000 30 H 3.096136 2.439323 1.123951 1.797672 0.000000 31 C 2.858216 3.480866 1.483289 2.115220 2.144137 32 C 3.005894 4.210874 2.534032 2.808186 3.441857 33 C 4.152767 4.543812 2.536674 3.229274 2.638984 34 C 4.354514 5.590656 3.827354 4.180891 4.559857 35 H 2.679392 4.110854 2.828980 2.800323 3.891574 36 C 5.077909 5.801983 3.827980 4.427017 4.088648 37 H 4.720896 4.716691 2.831371 3.537591 2.477608 38 C 5.001488 6.086789 4.366593 5.005517 4.876325 39 H 5.080348 6.412714 4.675521 4.837676 5.454369 40 H 6.095484 6.717667 4.675782 5.187771 4.792723 31 32 33 34 35 31 C 0.000000 32 C 1.394104 0.000000 33 C 1.396073 2.326705 0.000000 34 C 2.421922 1.466981 2.579656 0.000000 35 H 2.179845 1.073950 3.335725 2.216584 0.000000 36 C 2.422702 2.581767 1.464908 1.938832 3.636810 37 H 2.181064 3.335281 1.074002 3.634817 4.285958 38 C 2.941367 2.532078 2.532117 1.454554 3.436057 39 H 3.335792 2.206374 3.515346 1.077079 2.596792 40 H 3.335782 3.516169 2.203681 2.720528 4.533623 36 37 38 39 40 36 C 0.000000 37 H 2.214851 0.000000 38 C 1.455046 3.436788 0.000000 39 H 2.723124 4.533032 2.201567 0.000000 40 H 1.076942 2.594912 2.201879 3.222761 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): 0.6315653 0.4977727 0.3150625 Leave Link 202 at Thu Nov 12 15:07:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 15:07:28 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= 550.593301509 ECS= 6.488427238 EG= 0.741331939 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.823060686 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 645.2629121949 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 Thu Nov 12 15:07:28 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 15:07:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:07:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 15:07:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.149799969893934 DIIS: error= 5.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.149799969893934 IErMin= 1 ErrMin= 5.20D-04 ErrMax= 5.20D-04 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 2.46D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.09D-04 MaxDP=1.48D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.149709609674574 Delta-E= -0.000090360219 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.149709609674574 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 2.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.540D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D+00 0.154D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=1.18D-03 DE=-9.04D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.149686202541602 Delta-E= -0.000023407133 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.149686202541602 IErMin= 3 ErrMin= 6.15D-05 ErrMax= 6.15D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D+00-0.790D+00 0.156D+01 Coeff: 0.232D+00-0.790D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=5.52D-04 DE=-2.34D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.149683298116770 Delta-E= -0.000002904425 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.149683298116770 IErMin= 4 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D+00 0.506D+00-0.120D+01 0.184D+01 Coeff: -0.143D+00 0.506D+00-0.120D+01 0.184D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=3.99D-04 DE=-2.90D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.149681981662752 Delta-E= -0.000001316454 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.149681981662752 IErMin= 5 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.645D-01-0.562D-01-0.664D+00 0.168D+01 Coeff: -0.199D-01 0.645D-01-0.562D-01-0.664D+00 0.168D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=4.13D-04 DE=-1.32D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.149681090869422 Delta-E= -0.000000890793 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.149681090869422 IErMin= 6 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.370D-02 0.524D-01-0.154D+00-0.603D+00 0.171D+01 Coeff: 0.367D-03-0.370D-02 0.524D-01-0.154D+00-0.603D+00 0.171D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=4.02D-04 DE=-8.91D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.149680501517764 Delta-E= -0.000000589352 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.149680501517764 IErMin= 7 ErrMin= 9.72D-06 ErrMax= 9.72D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.372D-01-0.623D-01 0.120D+00-0.360D+00-0.171D+00 Coeff-Com: 0.145D+01 Coeff: -0.108D-01 0.372D-01-0.623D-01 0.120D+00-0.360D+00-0.171D+00 Coeff: 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=3.10D-04 DE=-5.89D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.149680218498247 Delta-E= -0.000000283020 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.149680218498247 IErMin= 8 ErrMin= 5.41D-06 ErrMax= 5.41D-06 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.474D-01-0.914D-01 0.126D+00-0.607D-01-0.318D+00 Coeff-Com: 0.143D-01 0.130D+01 Coeff: -0.139D-01 0.474D-01-0.914D-01 0.126D+00-0.607D-01-0.318D+00 Coeff: 0.143D-01 0.130D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.14D-04 DE=-2.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.149680111871476 Delta-E= -0.000000106627 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.149680111871476 IErMin= 9 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-02 0.167D-01-0.336D-01 0.319D-01 0.343D-01 0.792D-02 Coeff-Com: -0.357D+00 0.682D-01 0.124D+01 Coeff: -0.470D-02 0.167D-01-0.336D-01 0.319D-01 0.343D-01 0.792D-02 Coeff: -0.357D+00 0.682D-01 0.124D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=1.10D-04 DE=-1.07D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.149680085285468 Delta-E= -0.000000026586 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.149680085285468 IErMin=10 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.454D-02-0.912D-02 0.153D-02 0.364D-01-0.871D-02 Coeff-Com: -0.134D-01-0.215D+00-0.437D-02 0.121D+01 Coeff: -0.132D-02 0.454D-02-0.912D-02 0.153D-02 0.364D-01-0.871D-02 Coeff: -0.134D-01-0.215D+00-0.437D-02 0.121D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=4.24D-05 DE=-2.66D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.149680081199676 Delta-E= -0.000000004086 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.149680081199676 IErMin=11 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03 0.161D-02-0.241D-02-0.528D-04 0.559D-02 0.100D-01 Coeff-Com: -0.909D-02 0.699D-02-0.989D-01-0.851D-01 0.117D+01 Coeff: -0.548D-03 0.161D-02-0.241D-02-0.528D-04 0.559D-02 0.100D-01 Coeff: -0.909D-02 0.699D-02-0.989D-01-0.851D-01 0.117D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=8.79D-06 DE=-4.09D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.149680080874646 Delta-E= -0.000000000325 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.149680080874646 IErMin=12 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 6.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.261D-03-0.811D-03 0.777D-04-0.539D-04 0.229D-03 Coeff-Com: 0.234D-02 0.966D-03 0.184D-01-0.130D-01-0.276D+00 0.127D+01 Coeff: -0.483D-04 0.261D-03-0.811D-03 0.777D-04-0.539D-04 0.229D-03 Coeff: 0.234D-02 0.966D-03 0.184D-01-0.130D-01-0.276D+00 0.127D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.05D-06 DE=-3.25D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.149680080843723 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.149680080843723 IErMin=13 ErrMin= 7.95D-08 ErrMax= 7.95D-08 EMaxC= 1.00D-01 BMatC= 4.55D-13 BMatP= 4.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-04-0.207D-03 0.573D-03-0.676D-03 0.550D-03 0.344D-03 Coeff-Com: -0.115D-02-0.239D-03-0.661D-02 0.167D-02 0.883D-01-0.561D+00 Coeff-Com: 0.148D+01 Coeff: 0.474D-04-0.207D-03 0.573D-03-0.676D-03 0.550D-03 0.344D-03 Coeff: -0.115D-02-0.239D-03-0.661D-02 0.167D-02 0.883D-01-0.561D+00 Coeff: 0.148D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=6.30D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.149680080839289 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.149680080839289 IErMin=14 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 4.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-05 0.255D-04-0.872D-04 0.162D-03-0.123D-03-0.183D-03 Coeff-Com: 0.268D-03 0.512D-04 0.156D-02-0.570D-03-0.212D-01 0.153D+00 Coeff-Com: -0.625D+00 0.149D+01 Coeff: -0.472D-05 0.255D-04-0.872D-04 0.162D-03-0.123D-03-0.183D-03 Coeff: 0.268D-03 0.512D-04 0.156D-02-0.570D-03-0.212D-01 0.153D+00 Coeff: -0.625D+00 0.149D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=3.08D-07 DE=-4.43D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.149680080837015 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.149680080837015 IErMin=15 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 4.13D-15 BMatP= 4.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-05-0.273D-04 0.624D-04-0.988D-04 0.652D-04 0.104D-04 Coeff-Com: -0.762D-04-0.164D-04-0.232D-03 0.188D-03 0.366D-02-0.288D-01 Coeff-Com: 0.151D+00-0.617D+00 0.149D+01 Coeff: 0.756D-05-0.273D-04 0.624D-04-0.988D-04 0.652D-04 0.104D-04 Coeff: -0.762D-04-0.164D-04-0.232D-03 0.188D-03 0.366D-02-0.288D-01 Coeff: 0.151D+00-0.617D+00 0.149D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=1.19D-07 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.38D-09 MaxDP=1.19D-07 DE=-2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.149680080837 A.U. after 16 cycles Convg = 0.5382D-08 -V/T = 1.0010 KE=-1.434740215837D+02 PE=-1.087716402411D+03 EE= 5.860771918808D+02 Leave Link 502 at Thu Nov 12 15:07:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 15:07:29 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 Thu Nov 12 15:07:29 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7281292379 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 Thu Nov 12 15:07:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.738D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 15:07:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:07:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.908298161073 Leave Link 401 at Thu Nov 12 15:07:31 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 Thu Nov 12 15:07:32 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 -0.000009 CU -0.000011 UV -0.000013 TOTAL -230.570160 ITN= 1 MaxIt= 64 E= -230.5701275321 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701294768 DE=-1.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701200056 DE= 9.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701124658 DE= 7.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5701081577 DE= 4.31D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5701055849 DE= 2.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5701041357 DE= 1.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5701033072 DE= 8.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5701028562 DE= 4.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5701026136 DE= 2.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5701024912 DE= 1.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5701024331 DE= 5.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5701024098 DE= 2.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5701024039 DE= 5.94D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5722033670 ( 1) 0.8370826 ( 3)-0.2438249 ( 2) 0.2220267 ( 4) 0.1854367 ( 13)-0.1660350 ( 9)-0.1494715 ( 31)-0.1408384 ( 64) 0.1072233 ( 36) 0.0842049 ( 17) 0.0740484 ( 30) 0.0670818 ( 101)-0.0653167 ( 69)-0.0646585 ( 43) 0.0621796 ( 41)-0.0535216 ( 6)-0.0533833 ( 73)-0.0509660 ( 23) 0.0495013 ( 67) 0.0426596 ( 20) 0.0425268 ( 57) 0.0391211 ( 78)-0.0390270 ( 105)-0.0371257 ( 42)-0.0354659 ( 48)-0.0345527 ( 33)-0.0333629 ( 62) 0.0332229 ( 47)-0.0314600 ( 38) 0.0297286 ( 84)-0.0291172 ( 60)-0.0287232 ( 50) 0.0261383 ( 85) 0.0249057 ( 14)-0.0243555 ( 5)-0.0242633 ( 34) 0.0235881 ( 88) 0.0234842 ( 135) 0.0229516 ( 160) 0.0226421 ( 46)-0.0226101 ( 90)-0.0225998 ( 24)-0.0223935 ( 142)-0.0221478 ( 22) 0.0215030 ( 37) 0.0212122 ( 171) 0.0210357 ( 93)-0.0210105 ( 53) 0.0206614 ( 40)-0.0205411 ( 15) 0.0201491 ( ( 2) EIGENVALUE -230.5701024062 ( 4) 0.8562410 ( 6)-0.2400024 ( 20) 0.1960871 ( 1)-0.1806645 ( 47)-0.1448668 ( 5)-0.1045743 ( 24)-0.1018706 ( 37) 0.0985524 ( 22) 0.0971799 ( 58) 0.0789069 ( 7)-0.0769484 ( 21) 0.0763196 ( 137)-0.0757044 ( 113)-0.0710160 ( 71) 0.0656599 ( 70) 0.0642691 ( 106) 0.0557095 ( 3) 0.0533678 ( 76) 0.0504591 ( 2)-0.0495805 ( 19) 0.0462184 ( 45)-0.0422138 ( 26)-0.0396201 ( 13) 0.0383033 ( 99)-0.0343271 ( 9) 0.0330102 ( 32)-0.0315628 ( 107) 0.0309350 ( 31) 0.0309009 ( 28)-0.0301070 ( 39) 0.0292326 ( 66) 0.0285830 ( 154) 0.0254587 ( 166)-0.0252598 ( 125)-0.0242125 ( 56) 0.0239052 ( 64)-0.0234055 ( 72)-0.0233363 ( 63)-0.0225611 ( 149) 0.0218447 ( 68)-0.0212096 ( 108)-0.0206993 ( 52)-0.0206399 ( 103)-0.0195744 ( 36)-0.0187615 ( 173)-0.0180428 ( 49) 0.0171437 ( 132) 0.0171052 ( 17)-0.0168201 ( 124)-0.0167987 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191918D+01 2 0.277019D-02 0.101436D+01 3 -0.108005D-02 -0.989395D-01 0.182605D+01 4 0.603441D-01 0.421606D+00 -0.381449D+00 0.100569D+01 5 0.204991D-01 -0.326117D+00 0.137587D+00 0.617893D-01 0.142219D+00 6 0.334686D-03 -0.411889D-01 -0.621699D-01 0.309698D-01 -0.122753D-02 6 6 0.924913D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193715D+01 2 -0.276969D-02 0.179815D+01 3 0.107975D-02 0.989394D-01 0.174400D+01 4 -0.603438D-01 -0.421609D+00 0.381450D+00 0.294895D+00 5 -0.204992D-01 0.326117D+00 -0.137585D+00 -0.617890D-01 0.152952D+00 6 -0.334420D-03 0.411891D-01 0.621698D-01 -0.309698D-01 0.122703D-02 6 6 0.728565D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192817D+01 2 0.249962D-06 0.140625D+01 3 -0.149369D-06 -0.754808D-07 0.178503D+01 4 0.189841D-06 -0.129458D-05 0.574904D-06 0.650293D+00 5 -0.379601D-07 -0.741329D-07 0.654221D-06 0.153552D-06 0.147585D+00 6 0.133250D-06 0.102297D-06 -0.448553D-07 -0.569236D-08 -0.249941D-06 6 6 0.826739D-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 Thu Nov 12 15:12:35 2009, MaxMem= 104857600 cpu: 302.6 (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 Thu Nov 12 15:12:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Thu Nov 12 15:12:36 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0021010 Derivative Coupling -0.0013383562 0.0023964366 0.0004241939 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002500032 0.0008700595 0.0002223280 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0164311560 0.0434863320 0.0056043067 -0.0385759464 -0.0357233008 -0.0224592338 0.0421251477 -0.0144057542 0.0104184145 0.0688639193 -0.0292150529 0.0160214041 -0.0035447836 -0.0017619878 0.0093593556 -0.0284851571 -0.0126975969 -0.0394849655 0.0001925134 0.0022212570 -0.0053807107 -0.0230468268 0.0390029829 0.0321880814 0.0017880372 -0.0002247333 -0.0076744569 -0.0012973883 0.0060513579 0.0007612828 Unscaled Gradient Difference -0.0010436490 -0.0029626171 -0.0007425101 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005833799 -0.0007198786 -0.0000917842 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106872167 -0.0377939506 -0.0235875282 0.0001653599 0.0240707241 0.0150034752 -0.0730360845 -0.0002867712 -0.0167375529 0.0256688846 -0.0349824404 -0.0665055579 -0.0040090923 -0.0017714146 0.0008926177 0.0513791958 0.1284989786 0.0227908675 -0.0066889310 -0.0075537715 0.0140280349 -0.0126140321 -0.0729425625 0.0885705653 0.0104096544 -0.0142971424 -0.0172046936 -0.0015019023 0.0207408463 -0.0164159337 Gradient of iOther State 0.0017654804 0.0014154922 -0.0002074015 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004382821 0.0002120948 -0.0001963933 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026140494 0.0173214331 0.0192212248 0.0144416063 -0.0079373629 -0.0055193725 0.0483561196 0.0054064565 0.0104327511 -0.0488345753 0.0411380482 0.0540048997 0.0049340937 0.0022670967 -0.0040355010 -0.0353122920 -0.1092440390 -0.0049603216 0.0060771968 0.0059641405 -0.0104824168 0.0196194089 0.0514330506 -0.0906921254 -0.0098812228 0.0126768879 0.0180014229 0.0018865161 -0.0206532987 0.0144332336 Gradient of iVec State. 0.0007218314 -0.0015471248 -0.0009499116 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001450978 -0.0005077838 -0.0002881775 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0080731673 -0.0204725175 -0.0043663035 0.0146069662 0.0161333612 0.0094841027 -0.0246799649 0.0051196853 -0.0063048018 -0.0231656907 0.0061556078 -0.0125006582 0.0009250013 0.0004956821 -0.0031428833 0.0160669038 0.0192549396 0.0178305459 -0.0006117342 -0.0015896311 0.0035456181 0.0070053767 -0.0215095119 -0.0021215602 0.0005284316 -0.0016202545 0.0007967293 0.0003846138 0.0000875476 -0.0019827001 The angle between DerCp and UGrDif has cos=-0.265 and it is: 1.839 rad or :105.37 degrees. The length**2 of DerCp is:0.0193 and GrDif is:0.0495 But the length of DerCp is:0.1388 and GrDif is:0.2224 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1388) and UGrDif(L=0.2224) is 105.37 degs Angle of Force (L=0.0630) and UGrDif(L=0.2224) is 52.50 degs Angle of Force (L=0.0630) and DerCp (L=0.1388) is 157.72 degs Projected Gradient of iVec State. 0.0003381082 -0.0003245301 -0.0007093260 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000128514 -0.0001033341 -0.0001950435 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007573921 -0.0000567288 0.0003393549 0.0001942122 0.0001353903 -0.0005594338 -0.0008658617 -0.0002239657 -0.0005620331 -0.0003145924 -0.0008683967 0.0008491181 0.0000466500 0.0000345484 0.0002505768 -0.0002570569 0.0002740825 0.0005707874 0.0002015015 0.0000764792 -0.0000170334 -0.0001962960 0.0011292048 0.0000721142 0.0000418241 -0.0001194191 -0.0001599906 0.0000669704 0.0000466693 0.0001209090 Projected Ivec Gradient: RMS= 0.00023 MAX= 0.00113 Leave Link 1003 at Thu Nov 12 15:13:57 2009, MaxMem= 104857600 cpu: 81.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.024679965 RMS 0.005754816 Leave Link 716 at Thu Nov 12 15:13:57 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 15:13:58 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.424028474 ECS= 2.209458406 EG= 0.229772434 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.863259314 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 120.1476811489 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 Thu Nov 12 15:14:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 15:14:00 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:14:00 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 Thu Nov 12 15:14:01 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= 0.211743374116679 DIIS: error= 5.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211743374116679 IErMin= 1 ErrMin= 5.21D-04 ErrMax= 5.21D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.39D-04 MaxDP=1.47D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211696343875133 Delta-E= -0.000047030242 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211696343875133 IErMin= 2 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.574D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.572D+00 0.157D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=1.20D-03 DE=-4.70D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211681258568831 Delta-E= -0.000015085306 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211681258568831 IErMin= 3 ErrMin= 5.58D-05 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D+00-0.969D+00 0.168D+01 Coeff: 0.293D+00-0.969D+00 0.168D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=6.04D-04 DE=-1.51D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211678363476807 Delta-E= -0.000002895092 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211678363476807 IErMin= 4 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D+00 0.111D+01-0.215D+01 0.237D+01 Coeff: -0.329D+00 0.111D+01-0.215D+01 0.237D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=5.69D-04 DE=-2.90D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211676615107365 Delta-E= -0.000001748369 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211676615107365 IErMin= 5 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 5.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D+00-0.972D+00 0.203D+01-0.320D+01 0.286D+01 Coeff: 0.281D+00-0.972D+00 0.203D+01-0.320D+01 0.286D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=7.76D-04 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211675189871741 Delta-E= -0.000001425236 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211675189871741 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.69D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.855D-01-0.188D+00 0.510D+00-0.131D+01 0.193D+01 Coeff: -0.257D-01 0.855D-01-0.188D+00 0.510D+00-0.131D+01 0.193D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.82D-05 MaxDP=5.59D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211674711903669 Delta-E= -0.000000477968 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211674711903669 IErMin= 7 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 9.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.472D-02-0.389D-03 0.204D-01 0.208D+00-0.876D+00 Coeff-Com: 0.165D+01 Coeff: 0.265D-02-0.472D-02-0.389D-03 0.204D-01 0.208D+00-0.876D+00 Coeff: 0.165D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=1.78D-04 DE=-4.78D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211674651680553 Delta-E= -0.000000060223 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211674651680553 IErMin= 8 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-02 0.284D-01-0.532D-01 0.662D-01-0.113D+00 0.246D+00 Coeff-Com: -0.680D+00 0.151D+01 Coeff: -0.858D-02 0.284D-01-0.532D-01 0.662D-01-0.113D+00 0.246D+00 Coeff: -0.680D+00 0.151D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=5.49D-05 DE=-6.02D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211674645284546 Delta-E= -0.000000006396 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211674645284546 IErMin= 9 ErrMin= 8.48D-07 ErrMax= 8.48D-07 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-03 0.397D-02-0.112D-01 0.214D-01 0.507D-03-0.535D-01 Coeff-Com: 0.157D+00-0.572D+00 0.145D+01 Coeff: -0.959D-03 0.397D-02-0.112D-01 0.214D-01 0.507D-03-0.535D-01 Coeff: 0.157D+00-0.572D+00 0.145D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.73D-05 DE=-6.40D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211674644779720 Delta-E= -0.000000000505 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211674644779720 IErMin=10 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 3.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05-0.389D-03 0.244D-02-0.596D-02 0.678D-03 0.140D-01 Coeff-Com: -0.461D-01 0.175D+00-0.651D+00 0.151D+01 Coeff: 0.167D-05-0.389D-03 0.244D-02-0.596D-02 0.678D-03 0.140D-01 Coeff: -0.461D-01 0.175D+00-0.651D+00 0.151D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=6.07D-06 DE=-5.05D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211674644735680 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211674644735680 IErMin=11 ErrMin= 8.03D-08 ErrMax= 8.03D-08 EMaxC= 1.00D-01 BMatC= 3.04D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04 0.444D-03-0.180D-02 0.386D-02-0.876D-03-0.686D-02 Coeff-Com: 0.215D-01-0.842D-01 0.319D+00-0.926D+00 0.168D+01 Coeff: -0.688D-04 0.444D-03-0.180D-02 0.386D-02-0.876D-03-0.686D-02 Coeff: 0.215D-01-0.842D-01 0.319D+00-0.926D+00 0.168D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.00D-06 DE=-4.40D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211674644732142 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211674644732142 IErMin=12 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 3.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.421D-03 0.119D-02-0.212D-02 0.781D-03 0.239D-02 Coeff-Com: -0.809D-02 0.343D-01-0.133D+00 0.399D+00-0.870D+00 0.158D+01 Coeff: 0.100D-03-0.421D-03 0.119D-02-0.212D-02 0.781D-03 0.239D-02 Coeff: -0.809D-02 0.343D-01-0.133D+00 0.399D+00-0.870D+00 0.158D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.38D-07 DE=-3.54D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211674644731943 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.60D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211674644731943 IErMin=13 ErrMin= 3.60D-09 ErrMax= 3.60D-09 EMaxC= 1.00D-01 BMatC= 9.70D-16 BMatP= 1.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.231D-03-0.609D-03 0.102D-02-0.450D-03-0.889D-03 Coeff-Com: 0.334D-02-0.145D-01 0.568D-01-0.170D+00 0.386D+00-0.855D+00 Coeff-Com: 0.159D+01 Coeff: -0.581D-04 0.231D-03-0.609D-03 0.102D-02-0.450D-03-0.889D-03 Coeff: 0.334D-02-0.145D-01 0.568D-01-0.170D+00 0.386D+00-0.855D+00 Coeff: 0.159D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=3.93D-08 DE=-1.99D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.91D-09 MaxDP=3.93D-08 DE=-1.99D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211674644732 A.U. after 14 cycles Convg = 0.5910D-08 -V/T = 1.0043 KE=-4.945126661591D+01 PE=-1.699737788423D+02 EE= 9.948903895407D+01 Leave Link 502 at Thu Nov 12 15:14:01 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 Thu Nov 12 15:14:01 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211674644732 ONIOM: gridpoint 2 method: high system: model energy: -230.570102406151 ONIOM: gridpoint 3 method: low system: real energy: 0.149680080837 ONIOM: extrapolated energy = -230.632096970046 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=0.1392) and UGrDif(L=0.2226) is 105.47 degs Angle of Force (L=0.0633) and UGrDif(L=0.2226) is 52.53 degs Angle of Force (L=0.0633) and DerCp (L=0.1392) is 157.87 degs Conical Intersection: SCoef= 0.01887377 EDif= -0.00210096 (' Scaled Projected Gradient of iVec State. ') 0.0002294860 -0.0002748149 -0.0005235671 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000013244 -0.0000843354 -0.0001423428 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009497048 -0.0007819962 -0.0001640408 0.0001677774 0.0005706584 -0.0002882755 -0.0022374361 -0.0002405368 -0.0008757675 0.0002316839 -0.0015632627 -0.0004169643 -0.0000331347 -0.0000008547 0.0002749197 0.0007086960 0.0027343649 0.0009785662 0.0000730735 -0.0000670155 0.0002484854 -0.0003689238 -0.0003477922 0.0015996370 0.0002432929 -0.0003944138 -0.0004965936 0.0000371046 0.0004499989 -0.0001940566 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:14:01 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 -0.000229486 0.000274815 0.000523567 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 0.000001324 0.000084335 0.000142343 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000949705 0.000781996 0.000164041 32 6 -0.000167777 -0.000570658 0.000288276 33 6 0.002237436 0.000240537 0.000875767 34 6 -0.000231684 0.001563263 0.000416964 35 1 0.000033135 0.000000855 -0.000274920 36 6 -0.000708696 -0.002734365 -0.000978566 37 1 -0.000073073 0.000067016 -0.000248485 38 6 0.000368924 0.000347792 -0.001599637 39 1 -0.000243293 0.000394414 0.000496594 40 1 -0.000037105 -0.000449999 0.000194057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734365 RMS 0.000442652 Leave Link 716 at Thu Nov 12 15:14:01 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001569032 RMS 0.000252100 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 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00321 0.00496 0.00522 0.00528 0.00541 Eigenvalues --- 0.00720 0.00917 0.01081 0.01275 0.01376 Eigenvalues --- 0.01784 0.01846 0.01981 0.02130 0.02345 Eigenvalues --- 0.02703 0.03210 0.03443 0.03564 0.03689 Eigenvalues --- 0.03730 0.03844 0.04158 0.04307 0.04693 Eigenvalues --- 0.04845 0.04857 0.04962 0.04970 0.04997 Eigenvalues --- 0.05026 0.05141 0.05273 0.05630 0.06260 Eigenvalues --- 0.06703 0.06994 0.07500 0.07915 0.07956 Eigenvalues --- 0.08210 0.08353 0.08398 0.08414 0.08663 Eigenvalues --- 0.08825 0.08933 0.09736 0.10190 0.10280 Eigenvalues --- 0.11919 0.11995 0.12035 0.12169 0.12269 Eigenvalues --- 0.12433 0.12852 0.13497 0.14191 0.14714 Eigenvalues --- 0.15940 0.15967 0.16001 0.16290 0.18197 Eigenvalues --- 0.20917 0.21803 0.21872 0.21902 0.21944 Eigenvalues --- 0.22494 0.24064 0.24752 0.26736 0.29767 Eigenvalues --- 0.29823 0.29922 0.30345 0.30379 0.30577 Eigenvalues --- 0.30644 0.30656 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34952 0.35134 Eigenvalues --- 0.36484 0.36496 0.36521 0.36964 0.40054 Eigenvalues --- 0.42401 0.46920 0.61545 0.680261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 74.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396663 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12373 0.00000 0.00000 -0.00001 -0.00001 2.12372 R2 2.12550 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88090 0.00001 0.00000 -0.00010 -0.00010 2.88080 R4 2.80780 -0.00021 0.00000 -0.00076 -0.00076 2.80704 R5 2.12092 0.00000 0.00000 0.00001 0.00001 2.12092 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86764 0.00000 0.00000 0.00021 0.00021 2.86785 R8 2.12086 0.00000 0.00000 0.00000 0.00000 2.12086 R9 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 R10 2.85403 0.00006 0.00000 0.00025 0.00025 2.85428 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11994 R13 2.86243 0.00000 0.00000 0.00023 0.00023 2.86266 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12011 0.00000 0.00000 0.00000 0.00000 2.12010 R16 2.85616 0.00006 0.00000 0.00033 0.00033 2.85649 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85566 0.00002 0.00000 0.00021 0.00021 2.85587 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85129 0.00006 0.00000 0.00019 0.00019 2.85147 R23 2.11945 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 R25 2.85936 0.00002 0.00000 0.00015 0.00015 2.85951 R26 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87859 0.00000 0.00000 -0.00017 -0.00017 2.87842 R29 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 R30 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 R31 2.80301 0.00002 0.00000 0.00026 0.00026 2.80327 R32 2.63448 0.00016 0.00000 0.00093 0.00093 2.63541 R33 2.63820 -0.00133 0.00000 -0.00127 -0.00128 2.63692 R34 2.77219 0.00001 0.00000 0.00049 0.00049 2.77268 R35 2.02947 -0.00001 0.00000 -0.00009 -0.00009 2.02938 R36 2.76827 0.00157 0.00000 0.00105 0.00106 2.76933 R37 2.02957 -0.00005 0.00000 -0.00014 -0.00014 2.02943 R38 2.74871 -0.00058 0.00000 0.00055 0.00055 2.74926 R39 2.03538 -0.00015 0.00000 -0.00013 -0.00013 2.03525 R40 2.74964 -0.00117 0.00000 -0.00048 -0.00047 2.74916 R41 2.03513 -0.00001 0.00000 0.00014 0.00014 2.03527 A1 1.84974 -0.00002 0.00000 0.00039 0.00039 1.85013 A2 1.89583 0.00006 0.00000 0.00008 0.00008 1.89591 A3 2.11800 -0.00005 0.00000 -0.00002 -0.00001 2.11798 A4 1.87263 0.00001 0.00000 0.00059 0.00060 1.87322 A5 2.11002 0.00009 0.00000 0.00085 0.00085 2.11087 A6 1.57101 -0.00010 0.00000 -0.00237 -0.00237 1.56864 A7 1.92538 0.00002 0.00000 -0.00049 -0.00049 1.92490 A8 1.84290 -0.00003 0.00000 0.00084 0.00084 1.84375 A9 2.02423 0.00002 0.00000 -0.00057 -0.00058 2.02366 A10 1.86065 0.00000 0.00000 0.00009 0.00009 1.86073 A11 1.93439 -0.00006 0.00000 -0.00052 -0.00052 1.93387 A12 1.86583 0.00005 0.00000 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1.09302 D82 1.02456 -0.00001 0.00000 -0.00325 -0.00325 1.02131 D83 3.01392 0.00001 0.00000 -0.00248 -0.00248 3.01145 D84 -1.07690 -0.00002 0.00000 -0.00414 -0.00414 -1.08104 D85 -0.98604 -0.00002 0.00000 -0.00363 -0.00363 -0.98967 D86 1.00331 0.00001 0.00000 -0.00285 -0.00285 1.00046 D87 -3.08751 -0.00002 0.00000 -0.00452 -0.00451 -3.09202 D88 1.08161 0.00009 0.00000 0.00584 0.00584 1.08745 D89 -2.12356 -0.00011 0.00000 -0.00039 -0.00038 -2.12395 D90 -1.00785 0.00010 0.00000 0.00497 0.00498 -1.00288 D91 2.07016 -0.00010 0.00000 -0.00125 -0.00125 2.06891 D92 -3.01759 0.00008 0.00000 0.00421 0.00422 -3.01337 D93 0.06042 -0.00012 0.00000 -0.00201 -0.00201 0.05841 D94 -3.07723 0.00006 0.00000 -0.00425 -0.00426 -3.08149 D95 0.13527 0.00012 0.00000 -0.00281 -0.00281 0.13247 D96 0.12195 0.00023 0.00000 0.00137 0.00136 0.12332 D97 -2.94873 0.00029 0.00000 0.00282 0.00282 -2.94591 D98 3.07390 0.00001 0.00000 0.00650 0.00650 3.08039 D99 -0.13382 -0.00016 0.00000 -0.00266 -0.00266 -0.13649 D100 -0.12534 -0.00015 0.00000 0.00090 0.00089 -0.12445 D101 2.95012 -0.00032 0.00000 -0.00826 -0.00827 2.94186 D102 0.73035 0.00050 0.00000 -0.00003 -0.00003 0.73032 D103 -2.51288 0.00048 0.00000 0.00194 0.00194 -2.51094 D104 -2.47996 0.00044 0.00000 -0.00140 -0.00139 -2.48136 D105 0.55999 0.00043 0.00000 0.00057 0.00057 0.56057 D106 -0.72243 -0.00073 0.00000 -0.00593 -0.00593 -0.72836 D107 2.51162 -0.00044 0.00000 0.00445 0.00446 2.51608 D108 2.48330 -0.00058 0.00000 0.00292 0.00291 2.48621 D109 -0.56584 -0.00028 0.00000 0.01330 0.01330 -0.55254 D110 2.90862 0.00011 0.00000 0.00679 0.00679 2.91541 D111 -1.25214 -0.00042 0.00000 -0.00021 -0.00021 -1.25235 D112 -0.13072 0.00012 0.00000 0.00482 0.00482 -0.12590 D113 1.99170 -0.00041 0.00000 -0.00218 -0.00218 1.98952 D114 -2.91952 0.00037 0.00000 -0.00112 -0.00111 -2.92063 D115 1.24851 0.00036 0.00000 0.00375 0.00375 1.25226 D116 0.12900 0.00009 0.00000 -0.01150 -0.01148 0.11752 D117 -1.98614 0.00007 0.00000 -0.00663 -0.00663 -1.99277 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.014190 0.001800 NO RMS Displacement 0.003969 0.001200 NO Predicted change in Energy=-2.040978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:14:03 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 -0.475093 1.441827 1.587966 2 1 0 -0.592473 0.481985 1.015335 3 1 0 -1.499833 1.700746 1.972641 4 6 0 -0.063787 2.541658 0.615773 5 1 0 -0.030297 3.532907 1.141092 6 1 0 -0.893548 2.605537 -0.137497 7 6 0 1.218713 2.298248 -0.158216 8 1 0 1.564666 1.240112 -0.015931 9 1 0 1.000330 2.431529 -1.250326 10 6 0 2.313416 3.272760 0.206921 11 1 0 2.463884 3.254240 1.321295 12 1 0 1.987687 4.312475 -0.060262 13 6 0 3.621314 2.970766 -0.495211 14 1 0 3.639054 3.460765 -1.503814 15 1 0 3.727548 1.866056 -0.659568 16 6 0 4.780151 3.470494 0.336816 17 1 0 5.710022 3.550646 -0.285000 18 1 0 4.540088 4.501037 0.709391 19 6 0 5.004023 2.539983 1.506405 20 1 0 4.051397 1.983653 1.725617 21 1 0 5.777927 1.772923 1.239546 22 6 0 5.411917 3.279873 2.756634 23 1 0 6.428676 3.726376 2.599353 24 1 0 4.701511 4.126939 2.950032 25 6 0 5.452115 2.359609 3.957149 26 1 0 5.576377 1.295425 3.623139 27 1 0 6.359613 2.617290 4.565394 28 6 0 4.252736 2.456130 4.891112 29 1 0 4.462993 1.760217 5.749391 30 1 0 4.214439 3.490496 5.329157 31 6 0 2.926245 2.095124 4.333753 32 6 0 2.614048 0.823055 3.854927 33 6 0 1.838275 2.968507 4.308082 34 6 0 1.276651 0.676502 3.269538 35 1 0 3.263496 -0.026115 3.956885 36 6 0 0.633719 2.460761 3.645639 37 1 0 1.834004 3.925527 4.795332 38 6 0 0.737369 1.712637 2.402258 39 1 0 0.735091 -0.243611 3.411142 40 1 0 -0.334932 2.726570 4.034257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123824 0.000000 3 H 1.124769 1.795861 0.000000 4 C 1.524454 2.163657 2.147196 0.000000 5 H 2.184069 3.104832 2.491551 1.122344 0.000000 6 H 2.122864 2.434983 2.374639 1.122498 1.800002 7 C 2.579068 2.820714 3.505432 1.517602 2.184630 8 H 2.602651 2.508289 3.682086 2.178286 3.023163 9 H 3.348476 3.386881 4.143957 2.151000 2.827385 10 C 3.610455 4.109276 4.486631 2.520469 2.536402 11 H 3.463169 4.137672 4.306814 2.719312 2.516161 12 H 4.125841 4.742024 4.807975 2.793093 2.474518 13 C 4.843329 5.121698 5.824895 3.872776 4.040761 14 H 5.528239 5.755438 6.449152 4.364452 4.523811 15 H 4.784723 4.835652 5.855029 4.056742 4.488002 16 C 5.770481 6.185197 6.726524 4.940070 4.877618 17 H 6.797851 7.129446 7.778245 5.930120 5.914839 18 H 5.939925 6.526069 6.776288 5.004359 4.691701 19 C 5.588678 5.983083 6.574332 5.145477 5.144291 20 H 4.560881 4.932042 5.563920 4.298588 4.404779 21 H 6.271466 6.503752 7.314946 5.925004 6.069819 22 C 6.277029 6.849306 7.133062 5.925503 5.682578 23 H 7.341941 7.895044 8.207143 6.891315 6.624370 24 H 5.988513 6.712303 6.730407 5.538046 5.100505 25 C 6.448810 6.979742 7.259612 6.451598 6.274046 26 H 6.386208 6.746631 7.277443 6.512204 6.526996 27 H 7.547185 8.092833 8.326663 7.540908 7.307199 28 C 5.855933 6.511140 6.494623 6.076035 5.793657 29 H 6.465564 7.042933 7.058518 6.888862 6.675965 30 H 6.339185 7.125069 6.864569 6.435798 5.963176 31 C 4.419869 5.098577 5.031953 4.791978 4.582733 32 C 3.881338 4.296672 4.608401 4.540541 4.658407 33 C 3.883485 4.788895 4.266670 4.175307 3.720207 34 C 2.545979 2.934773 3.231080 3.509707 3.794396 35 H 4.663012 4.876411 5.441377 5.369106 5.607531 36 C 2.549845 3.512492 2.815775 3.110168 2.804135 37 H 4.667749 5.659871 4.902214 4.794310 4.121072 38 C 1.485420 2.281785 2.278110 2.126183 2.343764 39 H 2.762103 2.833515 3.293128 4.026166 4.472251 40 H 2.766686 3.770727 2.580615 3.434202 3.018839 6 7 8 9 10 6 H 0.000000 7 C 2.134597 0.000000 8 H 2.814601 1.122310 0.000000 9 H 2.203507 1.121677 1.806012 0.000000 10 C 3.293695 1.510421 2.177601 2.134346 0.000000 11 H 3.717693 2.157156 2.579433 3.071169 1.124639 12 H 3.349794 2.158246 3.101665 2.434971 1.121826 13 C 4.543714 2.517606 2.730325 2.780384 1.514856 14 H 4.810688 3.003353 3.383516 2.843668 2.172390 15 H 4.708919 2.594686 2.341823 2.847187 2.174716 16 C 5.758818 3.781938 3.929170 4.229127 2.478054 17 H 6.672491 4.664379 4.753414 4.936140 3.443275 18 H 5.816747 4.078793 4.473574 4.544584 2.592144 19 C 6.122750 4.142218 3.979491 4.862190 3.076522 20 H 5.320753 3.416416 3.125648 4.285538 2.643636 21 H 6.862804 4.797514 4.428508 5.427583 3.913907 22 C 6.970625 5.200279 5.162275 6.019761 4.012704 23 H 7.896936 6.065266 6.056386 6.779646 4.781722 24 H 6.569033 5.013502 5.193313 5.849459 3.735944 25 C 7.556061 5.904379 5.670177 6.851377 4.974886 26 H 7.597283 5.856068 5.416615 6.780974 5.121261 27 H 8.644402 6.988787 6.773233 7.910691 5.983113 28 C 7.196768 5.892871 5.725687 6.949533 5.135122 29 H 8.003909 6.761261 6.473774 7.838159 6.134121 30 H 7.533857 6.364518 6.376166 7.398750 5.467961 31 C 5.902832 4.809856 4.637315 5.916440 4.335104 32 C 5.605348 4.497607 4.032206 5.590607 4.404472 33 C 5.230467 4.558610 4.664687 5.646805 4.139789 34 C 4.476475 3.792481 3.345880 4.856505 4.146692 35 H 6.400827 5.149550 4.502513 6.186840 5.084040 36 C 4.082356 3.852005 3.970358 4.909759 3.912225 37 H 5.789189 5.250167 5.516543 6.283074 4.659340 38 C 3.147621 2.670330 2.599103 3.731933 3.120482 39 H 4.833524 4.408544 3.825501 5.381079 5.012285 40 H 4.210729 4.491559 4.714028 5.458644 4.686211 11 12 13 14 15 11 H 0.000000 12 H 1.804252 0.000000 13 C 2.172487 2.158263 0.000000 14 H 3.066744 2.352927 1.121469 0.000000 15 H 2.729051 3.061249 1.121911 1.806566 0.000000 16 C 2.526075 2.943544 1.511588 2.165667 2.162169 17 H 3.633932 3.806136 2.177877 2.404682 2.628374 18 H 2.497911 2.672578 2.153356 2.606205 3.078538 19 C 2.645134 3.833335 2.470612 3.431093 2.602884 20 H 2.073177 3.587711 2.468084 3.575068 2.409940 21 H 3.630960 4.743916 3.015823 3.866473 2.796312 22 C 3.278987 4.552639 3.725091 4.618136 4.062808 23 H 4.192364 5.209553 4.246004 4.968754 4.623575 24 H 2.901959 4.057233 3.791208 4.627024 4.369143 25 C 4.083824 5.652924 4.852717 5.858486 4.952959 26 H 4.338554 5.962276 4.856938 5.893010 4.699507 27 H 5.109461 6.586660 5.764803 6.704341 5.898504 28 C 4.071923 5.752614 5.447570 6.502382 5.606608 29 H 5.082969 6.811258 6.416300 7.495314 6.451886 30 H 4.379864 5.888965 5.877515 6.857218 6.224202 31 C 3.260710 5.010480 4.956689 6.037405 5.062392 32 C 3.514612 5.281769 4.954891 6.060054 4.765332 33 C 3.064951 4.572856 5.123560 6.104364 5.427918 34 C 3.442368 4.981309 4.993439 6.009821 4.781193 35 H 4.283275 6.048845 5.378708 6.489885 5.010718 36 C 3.062954 4.358415 5.131518 6.045570 5.334816 37 H 3.593926 4.873412 5.665323 6.569128 6.130486 38 C 2.554579 3.792949 4.277307 5.170409 4.282463 39 H 4.426188 5.863238 5.824268 6.805306 5.475050 40 H 3.933442 4.967368 6.018937 6.855789 6.267075 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805769 0.000000 19 C 1.511260 2.174628 2.167072 0.000000 20 H 2.161144 3.041231 2.758398 1.124746 0.000000 21 H 2.166155 2.342894 3.042354 1.121839 1.805985 22 C 2.508183 3.068180 2.538215 1.508935 2.143408 23 H 2.811083 2.977724 2.781874 2.152138 3.074403 24 H 2.695552 3.437244 2.277385 2.166564 2.552551 25 C 3.846091 4.413719 3.995679 2.497893 2.661408 26 H 4.020550 4.514138 4.454187 2.521325 2.529785 27 H 4.593858 4.981913 4.661324 3.346792 3.713986 28 C 4.695605 5.487603 4.663797 3.468098 3.206888 29 H 5.685209 6.416744 5.737565 4.347836 4.050937 30 H 5.024330 5.810262 4.740198 4.017505 3.909304 31 C 4.615638 5.585772 4.639926 3.536801 2.842669 32 C 4.906937 5.844981 5.208799 3.765020 2.819028 33 C 4.967653 6.035373 4.753843 4.249116 3.540759 34 C 5.355535 6.367906 5.641937 4.524876 3.433883 35 H 5.256559 6.064017 5.715857 3.952107 3.104596 36 C 5.400071 6.512038 5.295659 4.866432 3.949005 37 H 5.363320 6.401080 4.934473 4.773447 4.255685 38 C 4.868284 5.943645 5.010155 4.437499 3.393240 39 H 6.293533 7.266897 6.655010 5.440607 4.335849 40 H 6.355200 7.475063 6.161923 5.910101 5.012148 21 22 23 24 25 21 H 0.000000 22 C 2.169428 0.000000 23 H 2.467494 1.121561 0.000000 24 H 3.102552 1.122319 1.807352 0.000000 25 C 2.799236 1.513188 2.159938 2.168213 0.000000 26 H 2.439292 2.171615 2.772016 3.039068 1.122270 27 H 3.480314 2.146802 2.258353 2.763645 1.122459 28 C 4.015833 2.564809 3.405935 2.600152 1.523192 29 H 4.697651 3.488038 4.201479 3.673510 2.133018 30 H 4.703134 2.845380 3.522827 2.510484 2.166369 31 C 4.220193 3.173248 4.235109 3.032248 2.567451 32 C 4.213383 3.882044 4.955514 4.011481 3.228943 33 C 5.134803 3.908306 4.956400 3.374076 3.681542 34 C 5.058112 4.913353 6.024470 4.872091 4.554137 35 H 4.116168 4.121392 5.093372 4.508824 3.237550 36 C 5.720602 4.928737 6.023124 4.450500 4.829515 37 H 5.729909 4.168288 5.096371 3.415889 4.030556 38 C 5.173274 4.942996 6.040278 4.673685 5.006505 39 H 5.849140 5.892030 6.988326 5.920035 5.415274 40 H 6.788734 5.913099 6.986054 5.338758 5.799183 26 27 28 29 30 26 H 0.000000 27 H 1.802396 0.000000 28 C 2.169566 2.137989 0.000000 29 H 2.444709 2.394492 1.124788 0.000000 30 H 3.095756 2.438769 1.123950 1.797844 0.000000 31 C 2.857917 3.480565 1.483426 2.116078 2.144140 32 C 3.008695 4.213466 2.534938 2.808178 3.442361 33 C 4.152319 4.542253 2.536153 3.229006 2.638413 34 C 4.358410 5.593068 3.828010 4.180537 4.559736 35 H 2.684636 4.116286 2.830710 2.800509 3.892811 36 C 5.078226 5.801407 3.827337 4.424915 4.088538 37 H 4.721952 4.716513 2.831707 3.537002 2.478042 38 C 5.008055 6.091567 4.370924 5.008577 4.880321 39 H 5.084449 6.415006 4.674691 4.835285 5.452357 40 H 6.095963 6.716472 4.674830 5.186098 4.791360 31 32 33 34 35 31 C 0.000000 32 C 1.394596 0.000000 33 C 1.395398 2.325970 0.000000 34 C 2.422024 1.467239 2.578232 0.000000 35 H 2.180693 1.073904 3.335020 2.216681 0.000000 36 C 2.421336 2.578291 1.465467 1.933492 3.632789 37 H 2.180922 3.334391 1.073926 3.632472 4.285081 38 C 2.944172 2.534468 2.534042 1.454845 3.438233 39 H 3.334973 2.205720 3.512722 1.077008 2.595761 40 H 3.335221 3.514544 2.203712 2.717494 4.531220 36 37 38 39 40 36 C 0.000000 37 H 2.215404 0.000000 38 C 1.454795 3.438937 0.000000 39 H 2.716411 4.528278 2.201082 0.000000 40 H 1.077016 2.592492 2.200298 3.217949 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): 0.6337011 0.4970395 0.3152226 Leave Link 202 at Thu Nov 12 15:14:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 12 15:14:03 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= 550.725541413 ECS= 6.489199912 EG= 0.741705156 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 557.956446481 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 645.3962979900 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 Thu Nov 12 15:14:03 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu Nov 12 15:14:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:14:04 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 Thu Nov 12 15:14:04 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= 0.151185984304789 DIIS: error= 6.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.151185984304789 IErMin= 1 ErrMin= 6.27D-04 ErrMax= 6.27D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.80D-05 MaxDP=1.24D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.151125461892775 Delta-E= -0.000060522412 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.151125461892775 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.511D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=8.25D-04 DE=-6.05D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.151111953501300 Delta-E= -0.000013508391 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.151111953501300 IErMin= 3 ErrMin= 3.35D-05 ErrMax= 3.35D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D+00-0.701D+00 0.150D+01 Coeff: 0.197D+00-0.701D+00 0.150D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.05D-04 DE=-1.35D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.151110949583313 Delta-E= -0.000001003918 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.151110949583313 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-01 0.332D+00-0.885D+00 0.164D+01 Coeff: -0.892D-01 0.332D+00-0.885D+00 0.164D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=9.51D-06 MaxDP=1.46D-04 DE=-1.00D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.151110752281284 Delta-E= -0.000000197302 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.151110752281284 IErMin= 5 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.382D-02 0.594D-01-0.634D+00 0.157D+01 Coeff: -0.274D-02 0.382D-02 0.594D-01-0.634D+00 0.157D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=1.09D-04 DE=-1.97D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.151110675198765 Delta-E= -0.000000077083 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.151110675198765 IErMin= 6 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-02-0.325D-01 0.668D-01 0.561D-01-0.686D+00 0.159D+01 Coeff: 0.927D-02-0.325D-01 0.668D-01 0.561D-01-0.686D+00 0.159D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=7.14D-05 DE=-7.71D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.151110637257261 Delta-E= -0.000000037942 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.151110637257261 IErMin= 7 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.974D-02 0.209D-01 0.527D-01-0.228D+00-0.571D+00 Coeff-Com: 0.173D+01 Coeff: 0.276D-02-0.974D-02 0.209D-01 0.527D-01-0.228D+00-0.571D+00 Coeff: 0.173D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=8.00D-05 DE=-3.79D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.151110606922657 Delta-E= -0.000000030335 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.151110606922657 IErMin= 8 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.787D-02 0.196D-01-0.298D-02-0.291D-01-0.208D+00 Coeff-Com: -0.268D+00 0.149D+01 Coeff: 0.211D-02-0.787D-02 0.196D-01-0.298D-02-0.291D-01-0.208D+00 Coeff: -0.268D+00 0.149D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=7.02D-05 DE=-3.03D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.151110589784594 Delta-E= -0.000000017138 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.151110589784594 IErMin= 9 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 6.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.429D-02 0.105D-01 0.617D-03-0.124D-01-0.331D-01 Coeff-Com: -0.185D+00-0.169D+00 0.139D+01 Coeff: 0.113D-02-0.429D-02 0.105D-01 0.617D-03-0.124D-01-0.331D-01 Coeff: -0.185D+00-0.169D+00 0.139D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=5.51D-05 DE=-1.71D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.151110581941339 Delta-E= -0.000000007843 Rises=F Damp=F DIIS: error= 9.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.151110581941339 IErMin=10 ErrMin= 9.81D-07 ErrMax= 9.81D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-03-0.343D-02 0.766D-02-0.624D-02-0.724D-04-0.327D-01 Coeff-Com: 0.160D+00-0.444D+00 0.880D-02 0.131D+01 Coeff: 0.940D-03-0.343D-02 0.766D-02-0.624D-02-0.724D-04-0.327D-01 Coeff: 0.160D+00-0.444D+00 0.880D-02 0.131D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.44D-05 DE=-7.84D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.151110579415331 Delta-E= -0.000000002526 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.151110579415331 IErMin=11 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.933D-03 0.203D-02-0.120D-02-0.104D-01 0.248D-01 Coeff-Com: 0.420D-01-0.391D-01-0.292D+00 0.436D-01 0.123D+01 Coeff: 0.267D-03-0.933D-03 0.203D-02-0.120D-02-0.104D-01 0.248D-01 Coeff: 0.420D-01-0.391D-01-0.292D+00 0.436D-01 0.123D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.73D-05 DE=-2.53D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.151110578897260 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.151110578897260 IErMin=12 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 9.75D-12 BMatP= 4.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-04 0.342D-03-0.832D-03 0.604D-04 0.201D-02-0.547D-02 Coeff-Com: 0.232D-01-0.144D-01 0.264D-01-0.186D+00-0.183D-01 0.117D+01 Coeff: -0.895D-04 0.342D-03-0.832D-03 0.604D-04 0.201D-02-0.547D-02 Coeff: 0.232D-01-0.144D-01 0.264D-01-0.186D+00-0.183D-01 0.117D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=4.79D-06 DE=-5.18D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.151110578840871 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.151110578840871 IErMin=13 ErrMin= 5.17D-08 ErrMax= 5.17D-08 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 9.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.390D-03 0.929D-03-0.673D-03-0.187D-02-0.108D-03 Coeff-Com: 0.534D-02 0.247D-02-0.676D-02 0.277D-01-0.519D-01-0.180D+00 Coeff-Com: 0.121D+01 Coeff: 0.104D-03-0.390D-03 0.929D-03-0.673D-03-0.187D-02-0.108D-03 Coeff: 0.534D-02 0.247D-02-0.676D-02 0.277D-01-0.519D-01-0.180D+00 Coeff: 0.121D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.69D-07 DE=-5.64D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.151110578837120 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.151110578837120 IErMin=14 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 7.10D-14 BMatP= 8.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-05 0.250D-04-0.497D-04 0.448D-04-0.482D-04-0.442D-03 Coeff-Com: -0.357D-04 0.188D-03 0.322D-02-0.616D-02 0.131D-01 0.295D-01 Coeff-Com: -0.391D+00 0.135D+01 Coeff: -0.651D-05 0.250D-04-0.497D-04 0.448D-04-0.482D-04-0.442D-03 Coeff: -0.357D-04 0.188D-03 0.322D-02-0.616D-02 0.131D-01 0.295D-01 Coeff: -0.391D+00 0.135D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.81D-07 DE=-3.75D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.151110578841553 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.40D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.151110578837120 IErMin=15 ErrMin= 7.40D-09 ErrMax= 7.40D-09 EMaxC= 1.00D-01 BMatC= 8.15D-15 BMatP= 7.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-05-0.121D-04 0.102D-04 0.863D-04-0.194D-03 0.197D-03 Coeff-Com: 0.782D-04 0.104D-03-0.836D-03 0.194D-02-0.596D-02-0.112D-01 Coeff-Com: 0.141D+00-0.708D+00 0.158D+01 Coeff: 0.373D-05-0.121D-04 0.102D-04 0.863D-04-0.194D-03 0.197D-03 Coeff: 0.782D-04 0.104D-03-0.836D-03 0.194D-02-0.596D-02-0.112D-01 Coeff: 0.141D+00-0.708D+00 0.158D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=8.82D-08 DE= 4.43D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.77D-09 MaxDP=8.82D-08 DE= 4.43D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.151110578842 A.U. after 16 cycles Convg = 0.6765D-08 -V/T = 1.0011 KE=-1.434775500482D+02 PE=-1.087975998768D+03 EE= 5.862083614056D+02 Leave Link 502 at Thu Nov 12 15:14:04 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 15:14:04 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 15:14:05 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7607907145 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 Thu Nov 12 15:14:05 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 Thu Nov 12 15:14:05 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:14:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907744853308 Leave Link 401 at Thu Nov 12 15:14:06 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu Nov 12 15:14:07 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 -0.000004 CU -0.000007 UV -0.000006 TOTAL -230.570192 ITN= 1 MaxIt= 64 E= -230.5701752906 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701726366 DE= 2.65D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701761727 DE=-3.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701768000 DE=-6.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5701774410 DE=-6.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5701777837 DE=-3.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5701779976 DE=-2.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5701781260 DE=-1.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5701782082 DE=-8.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5701782626 DE=-5.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5701783002 DE=-3.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5701783269 DE=-2.67D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5701783463 DE=-1.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5701783607 DE=-1.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5701783713 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5701783793 DE=-7.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5711211008 ( 1) 0.8037153 ( 4) 0.3045592 ( 3)-0.2341008 ( 2) 0.2134166 ( 13)-0.1574942 ( 9)-0.1430065 ( 31)-0.1335455 ( 64) 0.1023459 ( 6)-0.0864177 ( 36) 0.0807906 ( 17) 0.0705142 ( 20) 0.0689823 ( 30) 0.0653036 ( 69)-0.0628070 ( 101)-0.0622153 ( 43) 0.0598648 ( 47)-0.0515696 ( 41)-0.0514583 ( 73)-0.0489998 ( 23) 0.0472420 ( 67) 0.0402924 ( 57) 0.0376909 ( 5)-0.0375857 ( 78)-0.0367034 ( 24)-0.0365644 ( 105)-0.0354581 ( 22) 0.0345828 ( 37) 0.0345689 ( 42)-0.0339392 ( 33)-0.0329893 ( 48)-0.0326665 ( 62) 0.0316427 ( 38) 0.0288982 ( 58) 0.0280185 ( 84)-0.0280023 ( 60)-0.0277463 ( 21) 0.0274885 ( 137)-0.0267762 ( 7)-0.0267474 ( 50) 0.0254699 ( 113)-0.0253223 ( 85) 0.0237238 ( 71) 0.0233338 ( 14)-0.0231919 ( 34) 0.0228433 ( 70) 0.0227437 ( 88) 0.0221516 ( 46)-0.0221054 ( 90)-0.0220429 ( 135) 0.0219321 ( ( 2) EIGENVALUE -230.5701783853 ( 4) 0.8224508 ( 1)-0.2971154 ( 6)-0.2296828 ( 20) 0.1875105 ( 47)-0.1389306 ( 24)-0.0987009 ( 5)-0.0985651 ( 37) 0.0935933 ( 22) 0.0922277 ( 3) 0.0871259 ( 2)-0.0802544 ( 58) 0.0757778 ( 21) 0.0730820 ( 137)-0.0723409 ( 7)-0.0721593 ( 113)-0.0683654 ( 71) 0.0630991 ( 70) 0.0614923 ( 13) 0.0597331 ( 9) 0.0532512 ( 106) 0.0530400 ( 31) 0.0498502 ( 76) 0.0488405 ( 19) 0.0443511 ( 45)-0.0405799 ( 64)-0.0378590 ( 26)-0.0378303 ( 99)-0.0331808 ( 36)-0.0305042 ( 32)-0.0300812 ( 107) 0.0298291 ( 28)-0.0292433 ( 39) 0.0281862 ( 66) 0.0272503 ( 17)-0.0266898 ( 30)-0.0247724 ( 154) 0.0244302 ( 166)-0.0239690 ( 69) 0.0232513 ( 125)-0.0230297 ( 56) 0.0230061 ( 101) 0.0229993 ( 43)-0.0221878 ( 72)-0.0220628 ( 63)-0.0216883 ( 149) 0.0208074 ( 68)-0.0206093 ( 108)-0.0196076 ( 41) 0.0194483 ( 52)-0.0192919 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192095D+01 2 0.425743D-02 0.107943D+01 3 -0.147833D-02 -0.155321D+00 0.182067D+01 4 0.507338D-01 0.665058D+00 -0.317832D+00 0.946896D+00 5 0.312238D-01 -0.272005D+00 0.210394D+00 0.966804D-01 0.141119D+00 6 0.400166D-03 -0.652415D-01 -0.521803D-01 0.254656D-01 -0.161056D-02 6 6 0.909391D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193583D+01 2 -0.425730D-02 0.173434D+01 3 0.147824D-02 0.155320D+00 0.175138D+01 4 -0.507337D-01 -0.665059D+00 0.317832D+00 0.353971D+00 5 -0.312239D-01 0.272005D+00 -0.210394D+00 -0.966803D-01 0.149937D+00 6 -0.400051D-03 0.652415D-01 0.521803D-01 -0.254655D-01 0.161040D-02 6 6 0.745511D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192839D+01 2 0.693152D-07 0.140688D+01 3 -0.460997D-07 -0.999376D-08 0.178603D+01 4 0.558003D-07 -0.241056D-06 0.199720D-06 0.650433D+00 5 -0.308602D-07 -0.517747D-07 0.146158D-06 0.513464D-07 0.145528D+00 6 0.578260D-07 0.100951D-07 -0.241929D-07 0.786193D-08 -0.797332D-07 6 6 0.827451D-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 Thu Nov 12 15:19:15 2009, MaxMem= 104857600 cpu: 307.8 (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 Thu Nov 12 15:19:16 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 Thu Nov 12 15:19:16 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0009427 Derivative Coupling -0.0014148102 0.0019516384 0.0002857877 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001526963 0.0007390254 0.0001822029 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0143795266 0.0366474301 0.0021695464 -0.0371616299 -0.0309865583 -0.0195385520 0.0303773306 -0.0138528215 0.0076788493 0.0698063347 -0.0331659191 0.0061264535 -0.0039994219 -0.0019192200 0.0090946619 -0.0202573681 0.0061004590 -0.0348442863 -0.0007538092 0.0010984270 -0.0032180377 -0.0237938214 0.0270444962 0.0432668241 0.0031655436 -0.0022347980 -0.0097681730 -0.0014361252 0.0085778408 -0.0014352767 Unscaled Gradient Difference -0.0001609805 -0.0042028252 -0.0010591183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007022714 -0.0011527259 -0.0002351488 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0193533510 -0.0609020455 -0.0257106553 0.0216436630 0.0429151854 0.0267377655 -0.0937544875 0.0078147393 -0.0217919065 -0.0129803280 -0.0177695489 -0.0728733071 -0.0018711702 -0.0007274769 -0.0043646359 0.0648825050 0.1310216559 0.0442178952 -0.0065236597 -0.0085850689 0.0163559729 0.0005526373 -0.0914989082 0.0670848502 0.0088615204 -0.0135716289 -0.0121286869 -0.0007053222 0.0166586479 -0.0162330250 Gradient of iOther State 0.0013273608 0.0021682733 0.0003100712 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005013688 0.0004727701 0.0000575821 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072494111 0.0295280516 0.0199645388 0.0036241750 -0.0177002144 -0.0111002838 0.0594886038 0.0014468651 0.0130706633 -0.0293793278 0.0327135587 0.0569288243 0.0038253803 0.0017003805 -0.0013482386 -0.0418992682 -0.1114960035 -0.0158187704 0.0059024198 0.0063961396 -0.0114571185 0.0124825739 0.0607448210 -0.0801774969 -0.0090521230 0.0124161238 0.0154699325 0.0014309854 -0.0183907658 0.0141002961 Gradient of iVec State. 0.0011663803 -0.0020345520 -0.0007490471 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002009026 -0.0006799559 -0.0001775667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0121039399 -0.0313739939 -0.0057461165 0.0252678380 0.0252149710 0.0156374818 -0.0342658837 0.0092616044 -0.0087212432 -0.0423596558 0.0149440098 -0.0159444828 0.0019542101 0.0009729036 -0.0057128746 0.0229832368 0.0195256524 0.0283991248 -0.0006212399 -0.0021889293 0.0048988544 0.0130352112 -0.0307540872 -0.0130926468 -0.0001906026 -0.0011555051 0.0033412456 0.0007256632 -0.0017321180 -0.0021327289 The angle between DerCp and UGrDif has cos=-0.331 and it is: 1.909 rad or :109.36 degrees. The length**2 of DerCp is:0.0166 and GrDif is:0.0605 But the length of DerCp is:0.1288 and GrDif is:0.2459 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1288) and UGrDif(L=0.2459) is 109.36 degs Angle of Force (L=0.0969) and UGrDif(L=0.2459) is 45.76 degs Angle of Force (L=0.0969) and DerCp (L=0.1288) is 155.09 degs Projected Gradient of iVec State. 0.0003870721 -0.0001820351 -0.0003998140 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000096572 -0.0000555598 -0.0000322438 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004952497 0.0002462083 0.0000099999 0.0002523476 -0.0000133891 -0.0002135971 -0.0004521321 -0.0000189457 -0.0005089119 -0.0002323489 -0.0008652395 0.0003574055 0.0000000706 0.0000052118 0.0002454181 0.0000193044 -0.0000143785 0.0007398128 0.0000947692 -0.0000534191 0.0001879869 -0.0006437601 0.0007608975 -0.0001830116 0.0000592485 -0.0000464435 -0.0001033991 0.0000298362 0.0002370926 -0.0000996458 Projected Ivec Gradient: RMS= 0.00018 MAX= 0.00087 Leave Link 1003 at Thu Nov 12 15:20:39 2009, MaxMem= 104857600 cpu: 82.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.042359656 RMS 0.008844698 Leave Link 716 at Thu Nov 12 15:20:39 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 15:20:40 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= 86.435642981 ECS= 2.210084845 EG= 0.230140061 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.875867887 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 120.1602897220 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 Thu Nov 12 15:20:41 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 Thu Nov 12 15:20:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:20:42 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 Thu Nov 12 15:20:42 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= 0.212912245233227 DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212912245233227 IErMin= 1 ErrMin= 3.58D-04 ErrMax= 3.58D-04 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 5.60D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.57D-04 MaxDP=7.60D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212891297580427 Delta-E= -0.000020947653 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212891297580427 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 5.60D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.523D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.522D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=5.53D-04 DE=-2.09D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212885596331006 Delta-E= -0.000005701249 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212885596331006 IErMin= 3 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 9.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D+00-0.960D+00 0.168D+01 Coeff: 0.275D+00-0.960D+00 0.168D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=2.98D-04 DE=-5.70D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212884896278794 Delta-E= -0.000000700052 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212884896278794 IErMin= 4 ErrMin= 9.53D-06 ErrMax= 9.53D-06 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D+00 0.680D+00-0.137D+01 0.188D+01 Coeff: -0.189D+00 0.680D+00-0.137D+01 0.188D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.36D-04 DE=-7.00D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212884782355459 Delta-E= -0.000000113923 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212884782355459 IErMin= 5 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-01-0.251D+00 0.546D+00-0.104D+01 0.167D+01 Coeff: 0.683D-01-0.251D+00 0.546D+00-0.104D+01 0.167D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=7.37D-05 DE=-1.14D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212884747643855 Delta-E= -0.000000034712 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212884747643855 IErMin= 6 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.166D+00-0.385D+00 0.905D+00-0.229D+01 0.265D+01 Coeff: -0.449D-01 0.166D+00-0.385D+00 0.905D+00-0.229D+01 0.265D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=8.59D-05 DE=-3.47D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212884717802012 Delta-E= -0.000000029842 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212884717802012 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01-0.579D-01 0.148D+00-0.448D+00 0.160D+01-0.288D+01 Coeff-Com: 0.263D+01 Coeff: 0.153D-01-0.579D-01 0.148D+00-0.448D+00 0.160D+01-0.288D+01 Coeff: 0.263D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=9.28D-05 DE=-2.98D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212884699785292 Delta-E= -0.000000018017 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212884699785292 IErMin= 8 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-02-0.192D-01 0.361D-01-0.168D-01-0.189D+00 0.730D+00 Coeff-Com: -0.151D+01 0.196D+01 Coeff: 0.557D-02-0.192D-01 0.361D-01-0.168D-01-0.189D+00 0.730D+00 Coeff: -0.151D+01 0.196D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=5.50D-05 DE=-1.80D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212884695332789 Delta-E= -0.000000004453 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212884695332789 IErMin= 9 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.900D-02-0.214D-01 0.407D-01-0.842D-01 0.103D+00 Coeff-Com: 0.490D-02-0.471D+00 0.142D+01 Coeff: -0.233D-02 0.900D-02-0.214D-01 0.407D-01-0.842D-01 0.103D+00 Coeff: 0.490D-02-0.471D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=1.75D-05 DE=-4.45D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212884694916866 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 9.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212884694916866 IErMin=10 ErrMin= 9.28D-08 ErrMax= 9.28D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.124D-02-0.739D-03-0.444D-02 0.165D-01-0.252D-01 Coeff-Com: -0.185D-02 0.107D+00-0.472D+00 0.138D+01 Coeff: -0.448D-03 0.124D-02-0.739D-03-0.444D-02 0.165D-01-0.252D-01 Coeff: -0.185D-02 0.107D+00-0.472D+00 0.138D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=3.73D-06 DE=-4.16D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212884694896985 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212884694896985 IErMin=11 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03 0.112D-02-0.288D-02 0.659D-02-0.127D-01 0.164D-01 Coeff-Com: -0.356D-02-0.316D-01 0.138D+00-0.518D+00 0.141D+01 Coeff: -0.276D-03 0.112D-02-0.288D-02 0.659D-02-0.127D-01 0.164D-01 Coeff: -0.356D-02-0.316D-01 0.138D+00-0.518D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=2.39D-07 DE=-1.99D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212884694896147 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212884694896147 IErMin=12 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 9.63D-15 BMatP= 1.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-05-0.319D-04 0.301D-03-0.130D-02 0.344D-02-0.583D-02 Coeff-Com: 0.209D-02 0.972D-02-0.473D-01 0.182D+00-0.667D+00 0.152D+01 Coeff: -0.627D-05-0.319D-04 0.301D-03-0.130D-02 0.344D-02-0.583D-02 Coeff: 0.209D-02 0.972D-02-0.473D-01 0.182D+00-0.667D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.27D-07 DE=-8.38D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212884694895905 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.21D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212884694895905 IErMin=13 ErrMin= 4.21D-09 ErrMax= 4.21D-09 EMaxC= 1.00D-01 BMatC= 9.80D-16 BMatP= 9.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-04 0.193D-03-0.493D-03 0.112D-02-0.214D-02 0.298D-02 Coeff-Com: -0.731D-03-0.443D-02 0.213D-01-0.833D-01 0.334D+00-0.988D+00 Coeff-Com: 0.172D+01 Coeff: -0.472D-04 0.193D-03-0.493D-03 0.112D-02-0.214D-02 0.298D-02 Coeff: -0.731D-03-0.443D-02 0.213D-01-0.833D-01 0.334D+00-0.988D+00 Coeff: 0.172D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=4.33D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=7.31D-09 MaxDP=4.33D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212884694896 A.U. after 14 cycles Convg = 0.7311D-08 -V/T = 1.0043 KE=-4.945084942650D+01 PE=-1.699953131119D+02 EE= 9.949875751125D+01 Leave Link 502 at Thu Nov 12 15:20:42 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 Thu Nov 12 15:20:42 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212884694896 ONIOM: gridpoint 2 method: high system: model energy: -230.570178385282 ONIOM: gridpoint 3 method: low system: real energy: 0.151110578842 ONIOM: extrapolated energy = -230.631952501336 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=0.1291) and UGrDif(L=0.2463) is 109.50 degs Angle of Force (L=0.0972) and UGrDif(L=0.2463) is 45.71 degs Angle of Force (L=0.0972) and DerCp (L=0.1291) is 155.17 degs Conical Intersection: SCoef= 0.00765348 EDif= -0.00094272 (' Scaled Projected Gradient of iVec State. ') 0.0002786902 -0.0001546897 -0.0002952817 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000030883 -0.0000464186 -0.0000245923 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006367133 -0.0002253783 -0.0001987392 0.0003995929 0.0003034358 -0.0000163389 -0.0011660149 0.0000339658 -0.0006744840 -0.0002929822 -0.0010232116 -0.0002076627 -0.0000168595 -0.0000015824 0.0002166570 0.0005137904 0.0010115466 0.0010645562 0.0000434256 -0.0001197694 0.0003137397 -0.0005470029 0.0000036705 0.0002530239 0.0001302392 -0.0001536455 -0.0002037289 0.0000234962 0.0003720768 -0.0002271492 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:20:42 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 -0.000278690 0.000154690 0.000295282 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 0.000003088 0.000046419 0.000024592 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000636713 0.000225378 0.000198739 32 6 -0.000399593 -0.000303436 0.000016339 33 6 0.001166015 -0.000033966 0.000674484 34 6 0.000292982 0.001023212 0.000207663 35 1 0.000016859 0.000001582 -0.000216657 36 6 -0.000513790 -0.001011547 -0.001064556 37 1 -0.000043426 0.000119769 -0.000313740 38 6 0.000547003 -0.000003670 -0.000253024 39 1 -0.000130239 0.000153646 0.000203729 40 1 -0.000023496 -0.000372077 0.000227149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166015 RMS 0.000244083 Leave Link 716 at Thu Nov 12 15:20:42 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000876005 RMS 0.000132048 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 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00323 0.00488 0.00521 0.00528 0.00541 Eigenvalues --- 0.00707 0.00910 0.01082 0.01233 0.01697 Eigenvalues --- 0.01744 0.01847 0.01965 0.02150 0.02310 Eigenvalues --- 0.02690 0.03239 0.03455 0.03566 0.03704 Eigenvalues --- 0.03760 0.03923 0.04129 0.04343 0.04731 Eigenvalues --- 0.04844 0.04863 0.04961 0.04969 0.04996 Eigenvalues --- 0.05025 0.05131 0.05281 0.05603 0.06267 Eigenvalues --- 0.06700 0.06984 0.07488 0.07920 0.07963 Eigenvalues --- 0.08210 0.08356 0.08399 0.08417 0.08639 Eigenvalues --- 0.08816 0.08926 0.09656 0.10186 0.10277 Eigenvalues --- 0.11918 0.11984 0.12037 0.12169 0.12269 Eigenvalues --- 0.12426 0.12837 0.13204 0.14168 0.14725 Eigenvalues --- 0.15599 0.15943 0.15992 0.16406 0.18216 Eigenvalues --- 0.20227 0.21055 0.21815 0.21886 0.21909 Eigenvalues --- 0.21947 0.24000 0.24848 0.26974 0.29767 Eigenvalues --- 0.29827 0.29910 0.30345 0.30379 0.30577 Eigenvalues --- 0.30643 0.30656 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34120 0.34991 Eigenvalues --- 0.36480 0.36497 0.36526 0.36773 0.40380 Eigenvalues --- 0.42565 0.47296 0.51788 0.603621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 65.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287185 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12372 0.00000 0.00000 -0.00001 -0.00001 2.12372 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88080 0.00000 0.00000 -0.00010 -0.00010 2.88070 R4 2.80704 0.00001 0.00000 -0.00038 -0.00038 2.80665 R5 2.12092 0.00000 0.00000 0.00001 0.00001 2.12093 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86785 -0.00001 0.00000 0.00012 0.00012 2.86797 R8 2.12086 0.00000 0.00000 0.00000 0.00000 2.12085 R9 2.11966 0.00000 0.00000 0.00000 0.00000 2.11967 R10 2.85428 0.00003 0.00000 0.00014 0.00014 2.85442 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11994 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.86266 0.00000 0.00000 0.00014 0.00014 2.86280 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 R16 2.85649 0.00003 0.00000 0.00019 0.00019 2.85668 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85587 0.00001 0.00000 0.00014 0.00014 2.85601 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85147 0.00003 0.00000 0.00010 0.00010 2.85158 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12087 R25 2.85951 0.00001 0.00000 0.00010 0.00010 2.85961 R26 2.12078 0.00000 0.00000 0.00000 0.00000 2.12079 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87842 0.00001 0.00000 -0.00010 -0.00010 2.87832 R29 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 R30 2.12396 0.00000 0.00000 0.00000 0.00000 2.12395 R31 2.80327 0.00000 0.00000 0.00016 0.00016 2.80343 R32 2.63541 0.00002 0.00000 0.00037 0.00037 2.63578 R33 2.63692 -0.00063 0.00000 -0.00115 -0.00115 2.63577 R34 2.77268 -0.00045 0.00000 -0.00106 -0.00106 2.77162 R35 2.02938 -0.00001 0.00000 -0.00009 -0.00009 2.02929 R36 2.76933 0.00075 0.00000 0.00132 0.00132 2.77065 R37 2.02943 -0.00004 0.00000 -0.00017 -0.00017 2.02926 R38 2.74926 -0.00051 0.00000 -0.00178 -0.00178 2.74748 R39 2.03525 -0.00004 0.00000 0.00004 0.00004 2.03529 R40 2.74916 -0.00088 0.00000 -0.00137 -0.00137 2.74780 R41 2.03527 0.00001 0.00000 0.00017 0.00017 2.03543 A1 1.85013 -0.00001 0.00000 0.00025 0.00025 1.85037 A2 1.89591 0.00004 0.00000 0.00010 0.00010 1.89602 A3 2.11798 -0.00002 0.00000 -0.00004 -0.00004 2.11794 A4 1.87322 0.00001 0.00000 0.00036 0.00036 1.87358 A5 2.11087 0.00005 0.00000 0.00059 0.00059 2.11146 A6 1.56864 -0.00007 0.00000 -0.00155 -0.00155 1.56709 A7 1.92490 0.00001 0.00000 -0.00035 -0.00035 1.92454 A8 1.84375 -0.00001 0.00000 0.00060 0.00060 1.84435 A9 2.02366 0.00000 0.00000 -0.00038 -0.00038 2.02327 A10 1.86073 0.00000 0.00000 0.00005 0.00005 1.86078 A11 1.93387 -0.00003 0.00000 -0.00039 -0.00039 1.93348 A12 1.86667 0.00003 0.00000 0.00061 0.00061 1.86727 A13 1.92523 0.00001 0.00000 -0.00009 -0.00009 1.92514 A14 1.88912 0.00004 0.00000 0.00007 0.00007 1.88919 A15 1.96678 -0.00008 0.00000 0.00002 0.00002 1.96680 A16 1.87075 -0.00001 0.00000 0.00005 0.00005 1.87081 A17 1.93290 0.00004 0.00000 -0.00023 -0.00023 1.93267 A18 1.87530 0.00001 0.00000 0.00019 0.00019 1.87549 A19 1.90274 0.00000 0.00000 0.00003 0.00003 1.90277 A20 1.90705 -0.00003 0.00000 -0.00009 -0.00009 1.90696 A21 1.96609 0.00005 0.00000 0.00020 0.00020 1.96629 A22 1.86513 0.00001 0.00000 -0.00006 -0.00006 1.86508 A23 1.91821 -0.00003 0.00000 0.00000 0.00000 1.91821 A24 1.90187 0.00000 0.00000 -0.00010 -0.00010 1.90178 A25 1.92134 0.00001 0.00000 -0.00029 -0.00029 1.92105 A26 1.92405 -0.00001 0.00000 0.00012 0.00012 1.92417 A27 1.91864 0.00000 0.00000 0.00038 0.00038 1.91901 A28 1.87232 0.00000 0.00000 -0.00003 -0.00003 1.87229 A29 1.91608 -0.00001 0.00000 -0.00023 -0.00023 1.91585 A30 1.91089 0.00001 0.00000 0.00004 0.00004 1.91092 A31 1.93273 -0.00002 0.00000 -0.00014 -0.00013 1.93260 A32 1.89912 -0.00001 0.00000 0.00005 0.00005 1.89917 A33 1.91346 0.00005 0.00000 0.00024 0.00024 1.91371 A34 1.87122 0.00001 0.00000 -0.00005 -0.00005 1.87117 A35 1.92867 0.00000 0.00000 -0.00024 -0.00024 1.92842 A36 1.91802 -0.00002 0.00000 0.00013 0.00013 1.91816 A37 1.90701 0.00000 0.00000 0.00004 0.00004 1.90705 A38 1.91675 0.00001 0.00000 -0.00011 -0.00011 1.91664 A39 1.95990 -0.00001 0.00000 0.00016 0.00016 1.96007 A40 1.86758 0.00000 0.00000 -0.00001 -0.00001 1.86757 A41 1.88599 0.00001 0.00000 0.00002 0.00002 1.88601 A42 1.92398 -0.00001 0.00000 -0.00010 -0.00010 1.92387 A43 1.90083 -0.00001 0.00000 0.00015 0.00015 1.90098 A44 1.91958 0.00000 0.00000 -0.00016 -0.00016 1.91942 A45 1.94585 0.00001 0.00000 0.00005 0.00005 1.94590 A46 1.87290 0.00000 0.00000 0.00001 0.00001 1.87291 A47 1.90635 0.00000 0.00000 -0.00002 -0.00002 1.90633 A48 1.91677 -0.00001 0.00000 -0.00004 -0.00004 1.91673 A49 1.92144 -0.00001 0.00000 -0.00017 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1.09013 D82 1.02131 -0.00001 0.00000 -0.00164 -0.00164 1.01967 D83 3.01145 0.00000 0.00000 -0.00126 -0.00126 3.01018 D84 -1.08104 -0.00001 0.00000 -0.00220 -0.00220 -1.08324 D85 -0.98967 -0.00001 0.00000 -0.00182 -0.00182 -0.99149 D86 1.00046 0.00000 0.00000 -0.00144 -0.00144 0.99902 D87 -3.09202 -0.00001 0.00000 -0.00237 -0.00237 -3.09440 D88 1.08745 0.00001 0.00000 0.00149 0.00149 1.08894 D89 -2.12395 -0.00001 0.00000 0.00214 0.00214 -2.12180 D90 -1.00288 0.00001 0.00000 0.00093 0.00093 -1.00195 D91 2.06891 -0.00001 0.00000 0.00158 0.00158 2.07049 D92 -3.01337 0.00000 0.00000 0.00058 0.00058 -3.01279 D93 0.05841 -0.00002 0.00000 0.00124 0.00124 0.05965 D94 -3.08149 0.00005 0.00000 -0.00090 -0.00090 -3.08239 D95 0.13247 0.00004 0.00000 -0.00220 -0.00220 0.13026 D96 0.12332 0.00007 0.00000 -0.00148 -0.00148 0.12183 D97 -2.94591 0.00006 0.00000 -0.00279 -0.00279 -2.94870 D98 3.08039 -0.00002 0.00000 0.00113 0.00113 3.08152 D99 -0.13649 -0.00002 0.00000 0.00017 0.00017 -0.13631 D100 -0.12445 -0.00003 0.00000 0.00173 0.00173 -0.12272 D101 2.94186 -0.00003 0.00000 0.00077 0.00077 2.94263 D102 0.73032 0.00021 0.00000 0.00202 0.00202 0.73234 D103 -2.51094 0.00020 0.00000 0.00063 0.00063 -2.51032 D104 -2.48136 0.00023 0.00000 0.00335 0.00335 -2.47800 D105 0.56057 0.00022 0.00000 0.00196 0.00196 0.56252 D106 -0.72836 -0.00026 0.00000 -0.00193 -0.00193 -0.73030 D107 2.51608 -0.00029 0.00000 -0.00232 -0.00232 2.51376 D108 2.48621 -0.00028 0.00000 -0.00111 -0.00111 2.48510 D109 -0.55254 -0.00030 0.00000 -0.00150 -0.00150 -0.55404 D110 2.91541 0.00014 0.00000 0.00556 0.00556 2.92097 D111 -1.25235 -0.00026 0.00000 -0.00018 -0.00018 -1.25254 D112 -0.12590 0.00015 0.00000 0.00697 0.00698 -0.11893 D113 1.98952 -0.00025 0.00000 0.00123 0.00123 1.99075 D114 -2.92063 0.00008 0.00000 -0.00212 -0.00212 -2.92275 D115 1.25226 0.00006 0.00000 -0.00051 -0.00051 1.25175 D116 0.11752 0.00011 0.00000 -0.00167 -0.00167 0.11585 D117 -1.99277 0.00009 0.00000 -0.00006 -0.00006 -1.99283 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010734 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-9.721962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:20:45 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 -0.476601 1.443180 1.588895 2 1 0 -0.597750 0.483279 1.017154 3 1 0 -1.499347 1.704230 1.977419 4 6 0 -0.066294 2.541756 0.614944 5 1 0 -0.032729 3.533546 1.139242 6 1 0 -0.896206 2.604782 -0.138232 7 6 0 1.216627 2.297781 -0.158298 8 1 0 1.562096 1.239553 -0.015536 9 1 0 0.998996 2.430941 -1.250575 10 6 0 2.311648 3.271760 0.207606 11 1 0 2.460989 3.253584 1.322137 12 1 0 1.986743 4.311564 -0.060239 13 6 0 3.620200 2.968997 -0.493134 14 1 0 3.638465 3.457971 -1.502225 15 1 0 3.726657 1.864138 -0.656340 16 6 0 4.778759 3.469831 0.338794 17 1 0 5.708529 3.550276 -0.283137 18 1 0 4.538126 4.500420 0.710877 19 6 0 5.003673 2.539921 1.508756 20 1 0 4.051405 1.983312 1.728819 21 1 0 5.777686 1.773043 1.241686 22 6 0 5.412236 3.280359 2.758506 23 1 0 6.428590 3.727486 2.600397 24 1 0 4.701404 4.127000 2.952195 25 6 0 5.453891 2.360451 3.959311 26 1 0 5.579596 1.296405 3.625397 27 1 0 6.360888 2.619384 4.567771 28 6 0 4.253827 2.455325 4.892477 29 1 0 4.463099 1.758441 5.750213 30 1 0 4.214716 3.489208 5.331584 31 6 0 2.928235 2.095116 4.332242 32 6 0 2.616192 0.823374 3.851880 33 6 0 1.841474 2.968969 4.304403 34 6 0 1.279621 0.679227 3.265411 35 1 0 3.264834 -0.026556 3.952102 36 6 0 0.637474 2.460269 3.640142 37 1 0 1.835472 3.926199 4.791026 38 6 0 0.739954 1.712923 2.397043 39 1 0 0.737977 -0.240887 3.406858 40 1 0 -0.331618 2.725099 4.028577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123822 0.000000 3 H 1.124769 1.796025 0.000000 4 C 1.524402 2.163688 2.147424 0.000000 5 H 2.183767 3.104558 2.489961 1.122347 0.000000 6 H 2.123288 2.434084 2.377130 1.122497 1.800037 7 C 2.578769 2.822422 3.505724 1.517667 2.184403 8 H 2.602297 2.510644 3.682421 2.178277 3.023141 9 H 3.348977 3.389038 4.146054 2.151111 2.826909 10 C 3.609155 4.110425 4.484760 2.520603 2.536254 11 H 3.460947 4.138053 4.302807 2.719187 2.516041 12 H 4.124964 4.743010 4.806564 2.793394 2.474335 13 C 4.842183 5.123559 5.823489 3.873061 4.040700 14 H 5.527040 5.756872 6.448305 4.364297 4.523353 15 H 4.783896 4.838166 5.854346 4.057315 4.488209 16 C 5.769651 6.187609 6.724362 4.940862 4.878032 17 H 6.797072 7.132066 7.776340 5.930618 5.914853 18 H 5.938444 6.527515 6.773026 5.004623 4.691595 19 C 5.589514 5.987268 6.573225 5.148152 5.146764 20 H 4.562254 4.936720 5.563320 4.302095 4.408058 21 H 6.272597 6.508463 7.314454 5.927548 6.072132 22 C 6.278663 6.853896 7.131918 5.929138 5.686279 23 H 7.343218 7.899430 8.205720 6.894309 6.627310 24 H 5.989425 6.715811 6.728248 5.541361 5.104019 25 C 6.452209 6.985873 7.259893 6.456788 6.279486 26 H 6.391119 6.754532 7.279669 6.518420 6.533296 27 H 7.550391 8.098917 8.326507 7.545829 7.312239 28 C 5.857904 6.514974 6.493128 6.080148 5.798612 29 H 6.466575 7.045571 7.056038 6.892022 6.680159 30 H 6.340536 7.128095 6.862002 6.439829 5.968122 31 C 4.420846 5.101019 5.030056 4.794267 4.586027 32 C 3.882091 4.298925 4.607295 4.541621 4.660496 33 C 3.882717 4.788996 4.263274 4.175429 3.721510 34 C 2.545319 2.935571 3.229894 3.507917 3.793415 35 H 4.662961 4.877848 5.439890 5.369289 5.608960 36 C 2.546222 3.509178 2.811093 3.107050 2.802784 37 H 4.665266 5.658301 4.896381 4.793022 4.120665 38 C 1.485218 2.281572 2.278295 2.124354 2.343880 39 H 2.759760 2.831831 3.291260 4.023027 4.470170 40 H 2.759779 3.763675 2.571578 3.428834 3.015158 6 7 8 9 10 6 H 0.000000 7 C 2.135115 0.000000 8 H 2.814632 1.122308 0.000000 9 H 2.204386 1.121678 1.806047 0.000000 10 C 3.294662 1.510495 2.177495 2.134555 0.000000 11 H 3.718115 2.157240 2.579476 3.071320 1.124639 12 H 3.351206 2.158244 3.101544 2.435013 1.121827 13 C 4.544946 2.517898 2.730360 2.780994 1.514929 14 H 4.811616 3.002912 3.382740 2.843398 2.172243 15 H 4.710399 2.595446 2.342234 2.848599 2.174868 16 C 5.760303 3.782801 3.930218 4.229893 2.478523 17 H 6.673641 4.664923 4.754362 4.936451 3.443428 18 H 5.817766 4.079147 4.474113 4.544830 2.592314 19 C 6.125794 4.144806 3.982320 4.864486 3.078242 20 H 5.324562 3.419951 3.129315 4.288864 2.645929 21 H 6.865625 4.799851 4.431300 5.429555 3.915213 22 C 6.974520 5.203493 5.165634 6.022535 4.015072 23 H 7.900202 6.067868 6.059347 6.781704 4.783549 24 H 6.572757 5.016461 5.196156 5.852155 3.738333 25 C 7.561302 5.908726 5.674671 6.855215 4.977898 26 H 7.603471 5.861280 5.422170 6.785585 5.124725 27 H 8.649398 6.993038 6.777835 7.914451 5.986065 28 C 7.200917 5.895739 5.728186 6.952094 5.136793 29 H 8.007011 6.763207 6.475255 7.839853 6.135093 30 H 7.538078 6.367640 6.378795 7.401729 5.470292 31 C 5.905188 4.809951 4.636971 5.916298 4.333278 32 C 5.606366 4.496019 4.030041 5.588796 4.400917 33 C 5.231112 4.555945 4.661632 5.644203 4.134791 34 C 4.475128 3.787542 3.340415 4.851946 4.139623 35 H 6.400705 5.147143 4.499389 6.183943 5.080226 36 C 4.080339 3.845773 3.963465 4.904148 3.904316 37 H 5.788419 5.246954 5.513242 6.279843 4.654329 38 C 3.146435 2.664403 2.592399 3.726629 3.113492 39 H 4.830740 4.402758 3.818856 5.375731 5.005032 40 H 4.206606 4.484372 4.706150 5.452202 4.678196 11 12 13 14 15 11 H 0.000000 12 H 1.804215 0.000000 13 C 2.172549 2.158256 0.000000 14 H 3.066797 2.352898 1.121470 0.000000 15 H 2.728891 3.061459 1.121910 1.806545 0.000000 16 C 2.527010 2.943313 1.511687 2.165586 2.162282 17 H 3.634755 3.805382 2.177866 2.404134 2.628718 18 H 2.498547 2.672048 2.153483 2.606513 3.078595 19 C 2.647524 3.834362 2.470965 3.431124 2.602901 20 H 2.075669 3.589472 2.468722 3.575581 2.410113 21 H 3.633036 4.744507 3.015734 3.865785 2.795983 22 C 3.282336 4.554416 3.725789 4.618619 4.063008 23 H 4.195282 5.210579 4.246445 4.968797 4.623726 24 H 2.905065 4.059336 3.792132 4.628098 4.369462 25 C 4.087767 5.655505 4.853557 5.859070 4.953171 26 H 4.342956 5.965206 4.857890 5.893460 4.699891 27 H 5.113273 6.589013 5.765966 6.705197 5.899229 28 C 4.074164 5.754536 5.447031 6.502014 5.605068 29 H 5.084462 6.812644 6.415240 7.494416 6.449608 30 H 4.382550 5.891679 5.878045 6.858132 6.223688 31 C 3.259003 5.009285 4.952448 6.033474 5.057350 32 C 3.511354 5.279048 4.948826 6.054138 4.758190 33 C 3.059202 4.568781 5.116662 6.097969 5.420659 34 C 3.435005 4.975323 4.984778 6.001326 4.772015 35 H 4.280444 6.045798 5.372127 6.483148 5.002574 36 C 3.054130 4.352085 5.122444 6.036994 5.325241 37 H 3.588437 4.868897 5.658961 6.563157 6.123927 38 C 2.547748 3.787565 4.269269 5.162446 4.273922 39 H 4.418842 5.857046 5.815540 6.796579 5.465613 40 H 3.924636 4.960855 6.010176 6.847513 6.257739 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805735 0.000000 19 C 1.511334 2.174516 2.167233 0.000000 20 H 2.161239 3.041283 2.758430 1.124747 0.000000 21 H 2.166139 2.342738 3.042507 1.121840 1.805979 22 C 2.508426 3.067937 2.538780 1.508989 2.143466 23 H 2.811259 2.977358 2.782367 2.152297 3.074541 24 H 2.695870 3.437191 2.278071 2.166495 2.552361 25 C 3.846384 4.413489 3.996300 2.498024 2.661634 26 H 4.020807 4.513668 4.454751 2.521545 2.530656 27 H 4.594632 4.982313 4.662230 3.347524 3.714559 28 C 4.694764 5.486534 4.663585 3.466842 3.205075 29 H 5.684360 6.415846 5.737507 4.346595 4.048663 30 H 5.024587 5.810361 4.741105 4.017165 3.908236 31 C 4.611064 5.581151 4.635895 3.532332 2.837574 32 C 4.901245 5.839256 5.203883 3.759898 2.812949 33 C 4.960298 6.028064 4.746652 4.242550 3.533971 34 C 5.347572 6.360058 5.634272 4.518471 3.427030 35 H 5.250970 6.058269 5.711420 3.947190 3.098589 36 C 5.391508 6.503525 5.287523 4.859305 3.941519 37 H 5.356639 6.394452 4.927645 4.767868 4.249974 38 C 4.861590 5.936831 5.003939 4.433089 3.389002 39 H 6.285727 7.259157 6.647514 5.434321 4.329166 40 H 6.347053 7.466938 6.154129 5.903314 5.005000 21 22 23 24 25 21 H 0.000000 22 C 2.169400 0.000000 23 H 2.467715 1.121560 0.000000 24 H 3.102472 1.122318 1.807358 0.000000 25 C 2.799174 1.513241 2.159969 2.168228 0.000000 26 H 2.438956 2.171539 2.771565 3.039192 1.122272 27 H 3.481273 2.147153 2.258989 2.763490 1.122458 28 C 4.014465 2.564454 3.406115 2.599907 1.523140 29 H 4.696293 3.488180 4.202574 3.673658 2.133405 30 H 4.702698 2.845769 3.523833 2.511003 2.166283 31 C 4.215999 3.170443 4.232778 3.029391 2.566792 32 C 4.208329 3.879446 4.953227 4.008926 3.229038 33 C 5.128766 3.903472 4.951829 3.368784 3.679530 34 C 5.052176 4.909312 6.020466 4.867632 4.553300 35 H 4.110881 4.119671 5.092081 4.507280 3.238800 36 C 5.713725 4.924244 6.018633 4.445987 4.828013 37 H 5.724941 4.164311 5.092649 3.411040 4.029426 38 C 5.168869 4.941429 6.038244 4.672157 5.008111 39 H 5.843163 5.887973 6.984371 5.915565 5.414057 40 H 6.782092 5.908743 6.981754 5.334345 5.797403 26 27 28 29 30 26 H 0.000000 27 H 1.802432 0.000000 28 C 2.169389 2.138236 0.000000 29 H 2.444357 2.396037 1.124790 0.000000 30 H 3.095538 2.438454 1.123948 1.797916 0.000000 31 C 2.857846 3.480436 1.483512 2.116554 2.144110 32 C 3.009454 4.214368 2.535341 2.808751 3.442597 33 C 4.151153 4.540558 2.535568 3.229344 2.637806 34 C 4.358931 5.592819 3.827240 4.180129 4.558492 35 H 2.686091 4.118931 2.832339 2.802723 3.894335 36 C 5.077338 5.800283 3.827059 4.424971 4.088563 37 H 4.721543 4.715612 2.832350 3.538875 2.478702 38 C 5.010436 6.093326 4.373289 5.010751 4.882693 39 H 5.084515 6.414515 4.673096 4.833752 5.450311 40 H 6.094766 6.715023 4.673907 5.185342 4.790703 31 32 33 34 35 31 C 0.000000 32 C 1.394793 0.000000 33 C 1.394791 2.325628 0.000000 34 C 2.420909 1.466678 2.576452 0.000000 35 H 2.181581 1.073853 3.335152 2.216019 0.000000 36 C 2.420728 2.576739 1.466164 1.929997 3.631065 37 H 2.181164 3.334523 1.073837 3.630331 4.286156 38 C 2.946123 2.535373 2.535552 1.453902 3.437879 39 H 3.333238 2.204175 3.510908 1.077031 2.593884 40 H 3.334026 3.512458 2.204061 2.713689 4.529008 36 37 38 39 40 36 C 0.000000 37 H 2.215555 0.000000 38 C 1.454072 3.439463 0.000000 39 H 2.713073 4.526039 2.199342 0.000000 40 H 1.077105 2.592344 2.198789 3.213665 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): 0.6351975 0.4966845 0.3154039 Leave Link 202 at Thu Nov 12 15:20:45 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 Thu Nov 12 15:20:45 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= 550.856850716 ECS= 6.491303776 EG= 0.741833762 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.089988254 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 645.5298397627 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 Thu Nov 12 15:20:45 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 Thu Nov 12 15:20:45 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:20:45 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 Thu Nov 12 15:20:45 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= 0.151945073775096 DIIS: error= 5.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.151945073775096 IErMin= 1 ErrMin= 5.01D-04 ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 7.56D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.80D-05 MaxDP=9.66D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.151918733306729 Delta-E= -0.000026340468 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.151918733306729 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 7.56D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.518D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.517D+00 0.152D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=6.50D-04 DE=-2.63D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.151913000748777 Delta-E= -0.000005732558 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.151913000748777 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00-0.656D+00 0.147D+01 Coeff: 0.188D+00-0.656D+00 0.147D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.72D-04 DE=-5.73D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.151912603004348 Delta-E= -0.000000397744 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.151912603004348 IErMin= 4 ErrMin= 8.08D-06 ErrMax= 8.08D-06 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-01 0.258D+00-0.752D+00 0.156D+01 Coeff: -0.695D-01 0.258D+00-0.752D+00 0.156D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.06D-04 DE=-3.98D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.151912494116687 Delta-E= -0.000000108888 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.151912494116687 IErMin= 5 ErrMin= 5.83D-06 ErrMax= 5.83D-06 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 6.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-02 0.202D-01 0.344D-01-0.773D+00 0.173D+01 Coeff: -0.741D-02 0.202D-01 0.344D-01-0.773D+00 0.173D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.05D-04 DE=-1.09D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.151912425136857 Delta-E= -0.000000068980 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.151912425136857 IErMin= 6 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-02-0.222D-01 0.621D-01-0.913D-01-0.401D+00 0.145D+01 Coeff: 0.620D-02-0.222D-01 0.621D-01-0.913D-01-0.401D+00 0.145D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=7.13D-05 DE=-6.90D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.151912389027984 Delta-E= -0.000000036109 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.151912389027984 IErMin= 7 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02-0.114D-01 0.247D-01 0.940D-01-0.400D+00-0.407D+00 Coeff-Com: 0.170D+01 Coeff: 0.325D-02-0.114D-01 0.247D-01 0.940D-01-0.400D+00-0.407D+00 Coeff: 0.170D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=8.60D-05 DE=-3.61D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.151912359532730 Delta-E= -0.000000029495 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.151912359532730 IErMin= 8 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 9.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-03 0.374D-03 0.187D-02 0.217D-01 0.157D-01-0.403D+00 Coeff-Com: -0.112D-02 0.137D+01 Coeff: -0.309D-03 0.374D-03 0.187D-02 0.217D-01 0.157D-01-0.403D+00 Coeff: -0.112D-02 0.137D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=6.57D-05 DE=-2.95D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.151912345474784 Delta-E= -0.000000014058 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.151912345474784 IErMin= 9 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 6.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.511D-02-0.104D-01 0.282D-01-0.369D-02-0.846D-01 Coeff-Com: -0.193D+00-0.110D+00 0.137D+01 Coeff: -0.144D-02 0.511D-02-0.104D-01 0.282D-01-0.369D-02-0.846D-01 Coeff: -0.193D+00-0.110D+00 0.137D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.39D-05 DE=-1.41D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.151912339236446 Delta-E= -0.000000006238 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.151912339236446 IErMin=10 ErrMin= 6.76D-07 ErrMax= 6.76D-07 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.127D-03-0.106D-02 0.330D-02 0.247D-02-0.508D-01 Coeff-Com: 0.181D+00-0.456D+00 0.985D-01 0.122D+01 Coeff: 0.114D-03-0.127D-03-0.106D-02 0.330D-02 0.247D-02-0.508D-01 Coeff: 0.181D+00-0.456D+00 0.985D-01 0.122D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.65D-05 DE=-6.24D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.151912337663021 Delta-E= -0.000000001573 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.151912337663021 IErMin=11 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.232D-02 0.566D-02-0.123D-01 0.484D-02 0.126D-01 Coeff-Com: 0.162D-01 0.714D-03-0.223D+00-0.546D-01 0.125D+01 Coeff: 0.676D-03-0.232D-02 0.566D-02-0.123D-01 0.484D-02 0.126D-01 Coeff: 0.162D-01 0.714D-03-0.223D+00-0.546D-01 0.125D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=1.35D-05 DE=-1.57D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.151912337390399 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.151912337390399 IErMin=12 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 5.47D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.378D-03 0.848D-03-0.242D-02 0.182D-02-0.206D-02 Coeff-Com: 0.316D-01-0.280D-01-0.223D-02-0.116D+00 0.365D-02 0.111D+01 Coeff: 0.111D-03-0.378D-03 0.848D-03-0.242D-02 0.182D-02-0.206D-02 Coeff: 0.316D-01-0.280D-01-0.223D-02-0.116D+00 0.365D-02 0.111D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=2.12D-06 DE=-2.73D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.151912337368572 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.151912337368572 IErMin=13 ErrMin= 4.33D-08 ErrMax= 4.33D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 5.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.394D-03 0.120D-02-0.256D-02 0.998D-03 0.909D-03 Coeff-Com: -0.183D-02 0.412D-02 0.415D-02 0.212D-01-0.382D-01-0.250D+00 Coeff-Com: 0.126D+01 Coeff: 0.104D-03-0.394D-03 0.120D-02-0.256D-02 0.998D-03 0.909D-03 Coeff: -0.183D-02 0.412D-02 0.415D-02 0.212D-01-0.382D-01-0.250D+00 Coeff: 0.126D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=3.70D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.151912337364024 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.151912337364024 IErMin=14 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-05 0.397D-04-0.169D-03 0.421D-03 0.222D-04-0.393D-03 Coeff-Com: 0.139D-02-0.155D-02-0.155D-02-0.815D-02 0.102D-01 0.911D-01 Coeff-Com: -0.592D+00 0.150D+01 Coeff: -0.874D-05 0.397D-04-0.169D-03 0.421D-03 0.222D-04-0.393D-03 Coeff: 0.139D-02-0.155D-02-0.155D-02-0.815D-02 0.102D-01 0.911D-01 Coeff: -0.592D+00 0.150D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.66D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.151912337361750 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.16D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.151912337361750 IErMin=15 ErrMin= 8.16D-09 ErrMax= 8.16D-09 EMaxC= 1.00D-01 BMatC= 3.15D-15 BMatP= 3.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.729D-04 0.193D-03-0.327D-03 0.998D-04 0.155D-03 Coeff-Com: -0.563D-03 0.410D-03 0.624D-03 0.231D-02-0.376D-02-0.273D-01 Coeff-Com: 0.199D+00-0.730D+00 0.156D+01 Coeff: 0.203D-04-0.729D-04 0.193D-03-0.327D-03 0.998D-04 0.155D-03 Coeff: -0.563D-03 0.410D-03 0.624D-03 0.231D-02-0.376D-02-0.273D-01 Coeff: 0.199D+00-0.730D+00 0.156D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=6.04D-08 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.75D-09 MaxDP=6.04D-08 DE=-2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.151912337362 A.U. after 16 cycles Convg = 0.3752D-08 -V/T = 1.0011 KE=-1.434818361198D+02 PE=-1.088232459711D+03 EE= 5.863363684056D+02 Leave Link 502 at Thu Nov 12 15:20:46 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 Thu Nov 12 15:20:46 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 Thu Nov 12 15:20:46 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8131216685 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 Thu Nov 12 15:20:46 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 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 15:20:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:20:46 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= -230.907710127792 Leave Link 401 at Thu Nov 12 15:20:48 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 Thu Nov 12 15:20:49 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 -0.000001 CU -0.000004 UV -0.000002 TOTAL -230.570183 ITN= 1 MaxIt= 64 E= -230.5701757161 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701663294 DE= 9.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701696641 DE=-3.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701697709 DE=-1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5701700879 DE=-3.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5701702581 DE=-1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5701703842 DE=-1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5701704781 DE=-9.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5701705472 DE=-6.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5701705988 DE=-5.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5701706365 DE=-3.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5701706641 DE=-2.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5701706840 DE=-2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5701706984 DE=-1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5701707088 DE=-1.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5701707161 DE=-7.38D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5705641466 ( 1) 0.6347141 ( 4) 0.5904204 ( 3)-0.1843168 ( 2) 0.1679889 ( 6)-0.1652056 ( 20) 0.1340738 ( 13)-0.1231435 ( 9)-0.1127290 ( 31)-0.1046644 ( 47)-0.0998350 ( 64) 0.0805068 ( 24)-0.0710705 ( 5)-0.0706494 ( 37) 0.0667024 ( 22) 0.0661508 ( 36) 0.0634574 ( 17) 0.0553345 ( 58) 0.0544633 ( 21) 0.0525997 ( 137)-0.0517914 ( 30) 0.0517461 ( 7)-0.0509476 ( 69)-0.0499168 ( 113)-0.0490928 ( 101)-0.0489030 ( 43) 0.0473321 ( 71) 0.0452525 ( 70) 0.0439542 ( 41)-0.0405152 ( 73)-0.0387032 ( 106) 0.0379361 ( 23) 0.0371363 ( 76) 0.0351266 ( 19) 0.0320113 ( 67) 0.0314497 ( 57) 0.0297235 ( 45)-0.0291871 ( 78)-0.0286727 ( 105)-0.0278371 ( 26)-0.0271541 ( 42)-0.0265922 ( 33)-0.0263460 ( 48)-0.0254670 ( 62) 0.0248455 ( 99)-0.0238917 ( 38) 0.0230039 ( 84)-0.0220546 ( 60)-0.0219558 ( 32)-0.0215366 ( 107) 0.0214226 ( ( 2) EIGENVALUE -230.5701707214 ( 4) 0.6493894 ( 1)-0.5766890 ( 6)-0.1806306 ( 3) 0.1679036 ( 2)-0.1536170 ( 20) 0.1477977 ( 13) 0.1130088 ( 47)-0.1095267 ( 9) 0.1027983 ( 31) 0.0954769 ( 24)-0.0781908 ( 5)-0.0767816 ( 37) 0.0734182 ( 64)-0.0730787 ( 22) 0.0723426 ( 58) 0.0598168 ( 36)-0.0583141 ( 21) 0.0574055 ( 137)-0.0569653 ( 7)-0.0560336 ( 113)-0.0540023 ( 17)-0.0507764 ( 71) 0.0498078 ( 70) 0.0483729 ( 30)-0.0476984 ( 69) 0.0453708 ( 101) 0.0444274 ( 43)-0.0430444 ( 106) 0.0415933 ( 76) 0.0386407 ( 41) 0.0372790 ( 73) 0.0351526 ( 19) 0.0349661 ( 23)-0.0338551 ( 45)-0.0321033 ( 26)-0.0296852 ( 67)-0.0286276 ( 57)-0.0271851 ( 99)-0.0262604 ( 78) 0.0260884 ( 105) 0.0252874 ( 42) 0.0244900 ( 33) 0.0238739 ( 107) 0.0236078 ( 32)-0.0236046 ( 48) 0.0233292 ( 28)-0.0232437 ( 62)-0.0226779 ( 39) 0.0222429 ( 66) 0.0213495 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192763D+01 2 0.638594D-02 0.136603D+01 3 -0.203160D-03 -0.235626D+00 0.179146D+01 4 0.603113D-02 0.101852D+01 -0.388276D-01 0.687153D+00 5 0.464558D-01 -0.340644D-01 0.316576D+00 0.148004D+00 0.144012D+00 6 0.605767D-04 -0.997110D-01 -0.657550D-02 0.292341D-02 -0.227620D-02 6 6 0.837201D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192954D+01 2 -0.638590D-02 0.144837D+01 3 0.203134D-03 0.235626D+00 0.178314D+01 4 -0.603111D-02 -0.101852D+01 0.388278D-01 0.612587D+00 5 -0.464557D-01 0.340644D-01 -0.316576D+00 -0.148004D+00 0.144715D+00 6 -0.604769D-04 0.997110D-01 0.657543D-02 -0.292337D-02 0.227617D-02 6 6 0.816521D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192858D+01 2 0.206004D-07 0.140720D+01 3 -0.127091D-07 0.220486D-07 0.178730D+01 4 0.109267D-07 -0.794800D-08 0.955938D-07 0.649870D+00 5 0.303184D-07 0.521121D-09 0.216423D-07 0.195807D-07 0.144363D+00 6 0.499058D-07 0.930225D-08 -0.350312D-07 0.210583D-07 -0.132124D-07 6 6 0.826861D-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 Thu Nov 12 15:25:56 2009, MaxMem= 104857600 cpu: 307.4 (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 Thu Nov 12 15:25:56 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 Thu Nov 12 15:25:57 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= -0.0003934 Derivative Coupling -0.0010436798 -0.0000199483 -0.0002025272 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001324483 0.0001359409 0.0000480705 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0037140375 0.0053490764 -0.0074038453 -0.0193331559 -0.0074496161 -0.0048164412 -0.0104959050 -0.0072717904 -0.0019759386 0.0459861138 -0.0302734744 -0.0208517001 -0.0035566872 -0.0016534542 0.0050478798 0.0078291339 0.0499325708 -0.0098887521 -0.0028298622 -0.0021842445 0.0033386214 -0.0170284374 -0.0121766249 0.0546075703 0.0053551390 -0.0063304543 -0.0112538549 -0.0013010699 0.0119420190 -0.0066490826 Unscaled Gradient Difference 0.0018846840 -0.0057914608 -0.0012332747 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007178520 -0.0018508376 -0.0004234077 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0339091917 -0.0948772915 -0.0215498695 0.0672186178 0.0738021373 0.0463752035 -0.1095736781 0.0248448518 -0.0263512387 -0.1060987216 0.0331610074 -0.0614057440 0.0042090293 0.0021631716 -0.0157412605 0.0746369152 0.0860990688 0.0802588633 -0.0036883252 -0.0077065629 0.0162346693 0.0333662211 -0.1034316113 -0.0112999091 0.0019272550 -0.0066516044 0.0049246142 0.0014909589 0.0002391315 -0.0097886460 Gradient of iOther State 0.0002093638 0.0031985258 0.0006724642 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005064731 0.0008520538 0.0001999027 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0150793413 0.0467647857 0.0178693375 -0.0194525620 -0.0335607304 -0.0209386704 0.0681277914 -0.0070639075 0.0156377949 0.0175777137 0.0082697643 0.0510790771 0.0007610642 0.0002318893 0.0042558036 -0.0468264482 -0.0894936880 -0.0345532837 0.0043962393 0.0059265722 -0.0114272976 -0.0039640879 0.0660783236 -0.0405236611 -0.0055273241 0.0089944284 0.0069024149 0.0002840643 -0.0101980171 0.0108261179 Gradient of iVec State. 0.0020940477 -0.0025929350 -0.0005608105 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002113789 -0.0009987838 -0.0002235050 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0188298504 -0.0481125058 -0.0036805320 0.0477660558 0.0402414069 0.0254365330 -0.0414458867 0.0177809443 -0.0107134438 -0.0885210079 0.0414307717 -0.0103266669 0.0049700935 0.0023950609 -0.0114854569 0.0278104670 -0.0033946193 0.0457055796 0.0007079141 -0.0017799907 0.0048073717 0.0294021332 -0.0373532877 -0.0518235702 -0.0036000691 0.0023428240 0.0118270291 0.0017750232 -0.0099588856 0.0010374719 The angle between DerCp and UGrDif has cos=-0.064 and it is: 1.635 rad or : 93.66 degrees. The length**2 of DerCp is:0.0107 and GrDif is:0.0844 But the length of DerCp is:0.1035 and GrDif is:0.2904 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1035) and UGrDif(L=0.2904) is 93.66 degs Angle of Force (L=0.1653) and UGrDif(L=0.2904) is 32.40 degs Angle of Force (L=0.1653) and DerCp (L=0.1035) is 126.06 degs Projected Gradient of iVec State. 0.0003300101 0.0000596311 -0.0001660364 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000059149 -0.0000289982 0.0000129068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000129344 0.0002112691 -0.0000976830 0.0001966290 -0.0001692214 -0.0000724461 0.0000607736 0.0000905908 -0.0002613100 -0.0001664423 0.0001763074 0.0000930169 -0.0000210271 -0.0000204094 0.0001007834 0.0001210020 -0.0002518338 0.0002263396 -0.0000193157 -0.0001011371 0.0001875484 -0.0005854589 -0.0001196290 0.0002271897 0.0001051165 -0.0000212044 -0.0000965118 -0.0000283067 0.0001746350 -0.0001537974 Projected Ivec Gradient: RMS= 0.00010 MAX= 0.00059 Leave Link 1003 at Thu Nov 12 15:27:20 2009, MaxMem= 104857600 cpu: 82.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.088521008 RMS 0.015089039 Leave Link 716 at Thu Nov 12 15:27:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 15:27:21 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.451876475 ECS= 2.211993294 EG= 0.230297126 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.894166894 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 120.1785887292 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 Thu Nov 12 15:27:22 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 Thu Nov 12 15:27:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:27:23 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 Thu Nov 12 15:27:23 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= 0.213482804409082 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213482804409082 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.42D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.03D-04 MaxDP=5.30D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213473812904894 Delta-E= -0.000008991504 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213473812904894 IErMin= 2 ErrMin= 9.16D-05 ErrMax= 9.16D-05 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D+00 0.153D+01 Coeff: -0.525D+00 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.64D-05 MaxDP=4.18D-04 DE=-8.99D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213471459335963 Delta-E= -0.000002353569 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213471459335963 IErMin= 3 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 3.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D+00-0.905D+00 0.164D+01 Coeff: 0.264D+00-0.905D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=1.81D-04 DE=-2.35D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213471169835415 Delta-E= -0.000000289501 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213471169835415 IErMin= 4 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D+00 0.538D+00-0.117D+01 0.179D+01 Coeff: -0.151D+00 0.538D+00-0.117D+01 0.179D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.07D-04 DE=-2.90D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213471089612682 Delta-E= -0.000000080223 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213471089612682 IErMin= 5 ErrMin= 5.30D-06 ErrMax= 5.30D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-01-0.149D+00 0.409D+00-0.117D+01 0.187D+01 Coeff: 0.391D-01-0.149D+00 0.409D+00-0.117D+01 0.187D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=9.09D-05 DE=-8.02D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213471042451403 Delta-E= -0.000000047161 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213471042451403 IErMin= 6 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.501D-01-0.211D+00 0.102D+01-0.278D+01 0.293D+01 Coeff: -0.113D-01 0.501D-01-0.211D+00 0.102D+01-0.278D+01 0.293D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.23D-04 DE=-4.72D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213471000023262 Delta-E= -0.000000042428 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213471000023262 IErMin= 7 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 8.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.111D-01 0.217D-01-0.327D+00 0.127D+01-0.222D+01 Coeff-Com: 0.224D+01 Coeff: -0.404D-02 0.111D-01 0.217D-01-0.327D+00 0.127D+01-0.222D+01 Coeff: 0.224D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.00D-04 DE=-4.24D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213470983259185 Delta-E= -0.000000016764 Rises=F Damp=F DIIS: error= 8.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213470983259185 IErMin= 8 ErrMin= 8.79D-07 ErrMax= 8.79D-07 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.414D-01-0.894D-01 0.130D+00-0.198D-01 0.209D-01 Coeff-Com: -0.614D+00 0.154D+01 Coeff: -0.117D-01 0.414D-01-0.894D-01 0.130D+00-0.198D-01 0.209D-01 Coeff: -0.614D+00 0.154D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=4.03D-05 DE=-1.68D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213470980645738 Delta-E= -0.000000002613 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213470980645738 IErMin= 9 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 8.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.919D-02 0.174D-01-0.347D-01 0.436D-01-0.626D-01 Coeff-Com: 0.152D+00-0.603D+00 0.149D+01 Coeff: 0.270D-02-0.919D-02 0.174D-01-0.347D-01 0.436D-01-0.626D-01 Coeff: 0.152D+00-0.603D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=1.41D-05 DE=-2.61D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213470980372975 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213470980372975 IErMin=10 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.371D-02-0.775D-02 0.146D-01-0.193D-01 0.300D-01 Coeff-Com: -0.533D-01 0.160D+00-0.544D+00 0.142D+01 Coeff: -0.104D-02 0.371D-02-0.775D-02 0.146D-01-0.193D-01 0.300D-01 Coeff: -0.533D-01 0.160D+00-0.544D+00 0.142D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=1.93D-06 DE=-2.73D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213470980360583 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213470980360583 IErMin=11 ErrMin= 3.69D-08 ErrMax= 3.69D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.831D-03 0.182D-02-0.362D-02 0.453D-02-0.695D-02 Coeff-Com: 0.139D-01-0.464D-01 0.160D+00-0.618D+00 0.149D+01 Coeff: 0.232D-03-0.831D-03 0.182D-02-0.362D-02 0.453D-02-0.695D-02 Coeff: 0.139D-01-0.464D-01 0.160D+00-0.618D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.75D-08 MaxDP=4.63D-07 DE=-1.24D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213470980359716 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.51D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213470980359716 IErMin=12 ErrMin= 9.51D-09 ErrMax= 9.51D-09 EMaxC= 1.00D-01 BMatC= 8.74D-15 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.588D-03-0.129D-02 0.263D-02-0.339D-02 0.454D-02 Coeff-Com: -0.757D-02 0.222D-01-0.745D-01 0.279D+00-0.836D+00 0.161D+01 Coeff: -0.165D-03 0.588D-03-0.129D-02 0.263D-02-0.339D-02 0.454D-02 Coeff: -0.757D-02 0.222D-01-0.745D-01 0.279D+00-0.836D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.55D-07 DE=-8.67D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213470980359560 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.85D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213470980359560 IErMin=13 ErrMin= 1.85D-09 ErrMax= 1.85D-09 EMaxC= 1.00D-01 BMatC= 4.22D-16 BMatP= 8.74D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-04-0.303D-03 0.667D-03-0.134D-02 0.163D-02-0.208D-02 Coeff-Com: 0.355D-02-0.104D-01 0.347D-01-0.129D+00 0.401D+00-0.908D+00 Coeff-Com: 0.161D+01 Coeff: 0.848D-04-0.303D-03 0.667D-03-0.134D-02 0.163D-02-0.208D-02 Coeff: 0.355D-02-0.104D-01 0.347D-01-0.129D+00 0.401D+00-0.908D+00 Coeff: 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=2.43D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.77D-09 MaxDP=2.43D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213470980360 A.U. after 14 cycles Convg = 0.3775D-08 -V/T = 1.0043 KE=-4.945196203715D+01 PE=-1.700251225977D+02 EE= 9.951196688598D+01 Leave Link 502 at Thu Nov 12 15:27:23 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 Thu Nov 12 15:27:23 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213470980360 ONIOM: gridpoint 2 method: high system: model energy: -230.570170721388 ONIOM: gridpoint 3 method: low system: real energy: 0.151912337362 ONIOM: extrapolated energy = -230.631729364385 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=0.1035) and UGrDif(L=0.2913) is 93.69 degs Angle of Force (L=0.1657) and UGrDif(L=0.2913) is 32.34 degs Angle of Force (L=0.1657) and DerCp (L=0.1035) is 126.03 degs Conical Intersection: SCoef= 0.00270154 EDif= -0.00039343 (' Scaled Projected Gradient of iVec State. ') 0.0002422728 0.0000318974 -0.0001226446 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000028498 -0.0000245542 0.0000085326 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001015619 -0.0000509999 -0.0001550906 0.0003700001 0.0000262758 0.0000503484 -0.0002375318 0.0001546239 -0.0003328443 -0.0004343149 0.0002540915 -0.0000797467 -0.0000110474 -0.0000152154 0.0000603777 0.0003244488 -0.0000018661 0.0004382726 -0.0000302819 -0.0001226577 0.0002324122 -0.0004097653 -0.0003898939 0.0001704468 0.0001122945 -0.0000414394 -0.0000874846 -0.0000247870 0.0001797379 -0.0001825795 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:27:23 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 -0.000242273 -0.000031897 0.000122645 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 0.000002850 0.000024554 -0.000008533 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000101562 0.000051000 0.000155091 32 6 -0.000370000 -0.000026276 -0.000050348 33 6 0.000237532 -0.000154624 0.000332844 34 6 0.000434315 -0.000254092 0.000079747 35 1 0.000011047 0.000015215 -0.000060378 36 6 -0.000324449 0.000001866 -0.000438273 37 1 0.000030282 0.000122658 -0.000232412 38 6 0.000409765 0.000389894 -0.000170447 39 1 -0.000112295 0.000041439 0.000087485 40 1 0.000024787 -0.000179738 0.000182580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438273 RMS 0.000112240 Leave Link 716 at Thu Nov 12 15:27:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304225 RMS 0.000045447 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 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00325 0.00490 0.00521 0.00528 0.00541 Eigenvalues --- 0.00711 0.00911 0.01081 0.01318 0.01567 Eigenvalues --- 0.01773 0.01841 0.02013 0.02129 0.02272 Eigenvalues --- 0.02695 0.03233 0.03337 0.03458 0.03657 Eigenvalues --- 0.03712 0.03795 0.04114 0.04333 0.04595 Eigenvalues --- 0.04843 0.04845 0.04961 0.04968 0.04996 Eigenvalues --- 0.05024 0.05142 0.05267 0.05557 0.06236 Eigenvalues --- 0.06700 0.06948 0.07470 0.07922 0.07966 Eigenvalues --- 0.08210 0.08354 0.08374 0.08418 0.08427 Eigenvalues --- 0.08811 0.08922 0.09704 0.10076 0.10194 Eigenvalues --- 0.11908 0.11984 0.12037 0.12160 0.12249 Eigenvalues --- 0.12386 0.12588 0.12873 0.14150 0.14729 Eigenvalues --- 0.15683 0.15988 0.16004 0.16357 0.18229 Eigenvalues --- 0.20930 0.21744 0.21828 0.21892 0.21936 Eigenvalues --- 0.22217 0.24010 0.25041 0.27438 0.29765 Eigenvalues --- 0.29829 0.29903 0.30345 0.30379 0.30577 Eigenvalues --- 0.30643 0.30656 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34698 0.34980 Eigenvalues --- 0.36487 0.36499 0.36527 0.36950 0.39815 Eigenvalues --- 0.42553 0.46873 0.52357 0.602191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 52.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138777 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12372 0.00000 0.00000 0.00000 0.00000 2.12371 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88070 0.00000 0.00000 -0.00005 -0.00005 2.88065 R4 2.80665 0.00013 0.00000 0.00020 0.00020 2.80686 R5 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86797 0.00000 0.00000 0.00004 0.00004 2.86802 R8 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 R9 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 R10 2.85442 0.00001 0.00000 0.00006 0.00006 2.85448 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.86280 0.00000 0.00000 0.00005 0.00005 2.86285 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 R16 2.85668 0.00001 0.00000 0.00008 0.00008 2.85676 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85601 0.00001 0.00000 0.00007 0.00007 2.85608 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85158 0.00001 0.00000 0.00005 0.00005 2.85163 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 R25 2.85961 0.00001 0.00000 0.00005 0.00005 2.85966 R26 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87832 0.00000 0.00000 -0.00003 -0.00003 2.87829 R29 2.12554 0.00000 0.00000 0.00000 0.00000 2.12555 R30 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 R31 2.80343 0.00000 0.00000 0.00007 0.00007 2.80350 R32 2.63578 0.00010 0.00000 0.00022 0.00022 2.63599 R33 2.63577 -0.00011 0.00000 -0.00050 -0.00050 2.63527 R34 2.77162 -0.00030 0.00000 -0.00073 -0.00073 2.77089 R35 2.02929 -0.00001 0.00000 -0.00006 -0.00006 2.02923 R36 2.77065 0.00017 0.00000 0.00050 0.00050 2.77115 R37 2.02926 0.00000 0.00000 -0.00003 -0.00003 2.02923 R38 2.74748 0.00019 0.00000 0.00047 0.00047 2.74795 R39 2.03529 0.00003 0.00000 0.00015 0.00015 2.03544 R40 2.74780 -0.00018 0.00000 -0.00053 -0.00053 2.74727 R41 2.03543 0.00000 0.00000 0.00004 0.00004 2.03548 A1 1.85037 -0.00001 0.00000 0.00011 0.00011 1.85049 A2 1.89602 0.00002 0.00000 0.00005 0.00005 1.89607 A3 2.11794 0.00000 0.00000 -0.00003 -0.00003 2.11791 A4 1.87358 0.00001 0.00000 0.00016 0.00016 1.87375 A5 2.11146 0.00002 0.00000 0.00028 0.00028 2.11174 A6 1.56709 -0.00005 0.00000 -0.00072 -0.00072 1.56637 A7 1.92454 0.00001 0.00000 -0.00016 -0.00016 1.92438 A8 1.84435 0.00001 0.00000 0.00029 0.00029 1.84464 A9 2.02327 -0.00002 0.00000 -0.00020 -0.00020 2.02307 A10 1.86078 0.00000 0.00000 0.00003 0.00003 1.86081 A11 1.93348 0.00000 0.00000 -0.00019 -0.00019 1.93329 A12 1.86727 0.00001 0.00000 0.00030 0.00030 1.86757 A13 1.92514 0.00000 0.00000 -0.00006 -0.00006 1.92508 A14 1.88919 0.00001 0.00000 0.00007 0.00007 1.88926 A15 1.96680 -0.00003 0.00000 -0.00003 -0.00003 1.96677 A16 1.87081 0.00000 0.00000 0.00002 0.00002 1.87083 A17 1.93267 0.00001 0.00000 -0.00011 -0.00011 1.93256 A18 1.87549 0.00001 0.00000 0.00011 0.00011 1.87560 A19 1.90277 0.00000 0.00000 -0.00001 -0.00001 1.90276 A20 1.90696 -0.00001 0.00000 -0.00003 -0.00003 1.90693 A21 1.96629 0.00002 0.00000 0.00009 0.00009 1.96639 A22 1.86508 0.00000 0.00000 -0.00002 -0.00002 1.86505 A23 1.91821 -0.00001 0.00000 -0.00003 -0.00003 1.91818 A24 1.90178 0.00000 0.00000 -0.00002 -0.00002 1.90176 A25 1.92105 0.00000 0.00000 -0.00011 -0.00011 1.92094 A26 1.92417 0.00000 0.00000 0.00004 0.00004 1.92421 A27 1.91901 0.00000 0.00000 0.00015 0.00015 1.91917 A28 1.87229 0.00000 0.00000 -0.00001 -0.00001 1.87228 A29 1.91585 0.00000 0.00000 -0.00009 -0.00009 1.91576 A30 1.91092 0.00000 0.00000 0.00001 0.00001 1.91093 A31 1.93260 -0.00001 0.00000 -0.00007 -0.00007 1.93252 A32 1.89917 0.00000 0.00000 0.00002 0.00002 1.89919 A33 1.91371 0.00001 0.00000 0.00014 0.00014 1.91385 A34 1.87117 0.00000 0.00000 -0.00002 -0.00002 1.87115 A35 1.92842 0.00000 0.00000 -0.00011 -0.00011 1.92832 A36 1.91816 -0.00001 0.00000 0.00004 0.00004 1.91820 A37 1.90705 0.00000 0.00000 0.00004 0.00004 1.90709 A38 1.91664 0.00000 0.00000 -0.00005 -0.00005 1.91659 A39 1.96007 0.00000 0.00000 0.00004 0.00004 1.96011 A40 1.86757 0.00000 0.00000 0.00000 0.00000 1.86757 A41 1.88601 0.00000 0.00000 0.00003 0.00003 1.88604 A42 1.92387 0.00000 0.00000 -0.00005 -0.00005 1.92382 A43 1.90098 -0.00001 0.00000 0.00003 0.00003 1.90101 A44 1.91942 0.00000 0.00000 -0.00006 -0.00006 1.91936 A45 1.94590 0.00002 0.00000 0.00008 0.00008 1.94598 A46 1.87291 0.00000 0.00000 0.00000 -0.00001 1.87290 A47 1.90633 0.00000 0.00000 -0.00004 -0.00004 1.90629 A48 1.91673 -0.00001 0.00000 -0.00001 -0.00001 1.91671 A49 1.92127 0.00000 0.00000 -0.00003 -0.00003 1.92124 A50 1.88827 0.00000 0.00000 0.00011 0.00011 1.88838 A51 2.01154 -0.00001 0.00000 -0.00015 -0.00015 2.01139 A52 1.86449 0.00000 0.00000 0.00002 0.00002 1.86451 A53 1.90667 0.00000 0.00000 -0.00004 -0.00004 1.90663 A54 1.86520 0.00000 0.00000 0.00011 0.00011 1.86531 A55 1.85669 0.00001 0.00000 0.00023 0.00023 1.85692 A56 1.90082 0.00000 0.00000 -0.00004 -0.00004 1.90079 A57 2.04601 -0.00002 0.00000 -0.00032 -0.00032 2.04569 A58 1.85300 0.00000 0.00000 0.00003 0.00003 1.85303 A59 1.87947 0.00000 0.00000 0.00019 0.00019 1.87966 A60 1.91749 0.00001 0.00000 -0.00005 -0.00005 1.91745 A61 2.15478 0.00002 0.00000 0.00012 0.00012 2.15489 A62 2.15511 -0.00003 0.00000 -0.00015 -0.00015 2.15497 A63 1.97149 0.00001 0.00000 0.00010 0.00010 1.97159 A64 2.01661 0.00004 0.00000 0.00016 0.00016 2.01677 A65 2.15841 -0.00001 0.00000 0.00022 0.00022 2.15863 A66 2.10596 -0.00003 0.00000 -0.00026 -0.00026 2.10570 A67 2.01696 -0.00003 0.00000 -0.00024 -0.00024 2.01672 A68 2.15771 0.00007 0.00000 0.00075 0.00075 2.15846 A69 2.10599 -0.00004 0.00000 -0.00032 -0.00033 2.10566 A70 2.10274 -0.00002 0.00000 0.00124 0.00124 2.10398 A71 2.08259 0.00007 0.00000 -0.00035 -0.00035 2.08224 A72 2.09343 -0.00003 0.00000 -0.00057 -0.00057 2.09286 A73 2.10340 -0.00005 0.00000 0.00062 0.00062 2.10402 A74 2.08305 -0.00002 0.00000 -0.00041 -0.00041 2.08264 A75 2.09219 0.00008 0.00000 0.00003 0.00003 2.09221 A76 2.09428 -0.00006 0.00000 -0.00046 -0.00046 2.09382 A77 2.09531 -0.00017 0.00000 -0.00229 -0.00229 2.09302 A78 1.45149 0.00003 0.00000 -0.00004 -0.00004 1.45145 D1 3.04754 0.00001 0.00000 -0.00154 -0.00154 3.04601 D2 1.04308 0.00000 0.00000 -0.00165 -0.00165 1.04143 D3 -1.02130 -0.00001 0.00000 -0.00211 -0.00211 -1.02341 D4 1.05382 0.00000 0.00000 -0.00177 -0.00177 1.05205 D5 -0.95065 -0.00001 0.00000 -0.00189 -0.00189 -0.95253 D6 -3.01503 -0.00002 0.00000 -0.00234 -0.00234 -3.01737 D7 -1.08513 -0.00001 0.00000 -0.00185 -0.00184 -1.08698 D8 -3.08960 -0.00001 0.00000 -0.00196 -0.00196 -3.09155 D9 1.12921 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1.31869 D46 -0.71689 0.00000 0.00000 0.00036 0.00036 -0.71653 D47 1.33546 0.00000 0.00000 0.00031 0.00031 1.33576 D48 -2.84929 0.00000 0.00000 0.00045 0.00045 -2.84883 D49 1.33406 0.00000 0.00000 0.00031 0.00031 1.33436 D50 -2.89678 0.00000 0.00000 0.00025 0.00025 -2.89653 D51 -0.79833 0.00000 0.00000 0.00039 0.00039 -0.79794 D52 -0.40790 0.00000 0.00000 -0.00033 -0.00033 -0.40823 D53 1.63552 0.00000 0.00000 -0.00034 -0.00034 1.63518 D54 -2.50039 0.00000 0.00000 -0.00042 -0.00042 -2.50080 D55 -2.54278 0.00000 0.00000 -0.00026 -0.00026 -2.54305 D56 -0.49936 0.00000 0.00000 -0.00027 -0.00027 -0.49963 D57 1.64792 0.00000 0.00000 -0.00035 -0.00035 1.64757 D58 1.67894 0.00000 0.00000 -0.00020 -0.00020 1.67874 D59 -2.56082 0.00000 0.00000 -0.00021 -0.00021 -2.56103 D60 -0.41354 0.00000 0.00000 -0.00028 -0.00028 -0.41383 D61 -1.16857 0.00000 0.00000 0.00028 0.00028 -1.16829 D62 0.87935 0.00000 0.00000 0.00026 0.00026 0.87961 D63 3.00975 0.00000 0.00000 0.00026 0.00026 3.01001 D64 3.00993 0.00000 0.00000 0.00019 0.00019 3.01012 D65 -1.22533 0.00000 0.00000 0.00017 0.00017 -1.22516 D66 0.90507 0.00000 0.00000 0.00017 0.00017 0.90524 D67 0.97463 0.00000 0.00000 0.00020 0.00020 0.97484 D68 3.02256 0.00000 0.00000 0.00018 0.00018 3.02274 D69 -1.13023 0.00000 0.00000 0.00018 0.00018 -1.13005 D70 0.39351 0.00000 0.00000 0.00035 0.00035 0.39387 D71 2.42500 0.00000 0.00000 0.00042 0.00042 2.42542 D72 -1.77220 0.00000 0.00000 0.00055 0.00055 -1.77165 D73 -1.70821 0.00000 0.00000 0.00029 0.00029 -1.70792 D74 0.32328 0.00000 0.00000 0.00036 0.00036 0.32363 D75 2.40926 0.00000 0.00000 0.00049 0.00049 2.40974 D76 2.52546 0.00000 0.00000 0.00033 0.00033 2.52579 D77 -1.72623 0.00000 0.00000 0.00040 0.00040 -1.72584 D78 0.35975 0.00000 0.00000 0.00052 0.00052 0.36027 D79 -3.09015 0.00000 0.00000 -0.00049 -0.00049 -3.09064 D80 -1.09964 0.00000 0.00000 -0.00035 -0.00035 -1.09999 D81 1.09013 0.00000 0.00000 -0.00071 -0.00071 1.08942 D82 1.01967 0.00000 0.00000 -0.00030 -0.00030 1.01936 D83 3.01018 0.00000 0.00000 -0.00016 -0.00016 3.01002 D84 -1.08324 0.00000 0.00000 -0.00052 -0.00052 -1.08376 D85 -0.99149 0.00000 0.00000 -0.00036 -0.00036 -0.99185 D86 0.99902 0.00000 0.00000 -0.00022 -0.00022 0.99880 D87 -3.09440 0.00000 0.00000 -0.00058 -0.00058 -3.09497 D88 1.08894 -0.00001 0.00000 0.00026 0.00026 1.08920 D89 -2.12180 0.00002 0.00000 0.00169 0.00169 -2.12012 D90 -1.00195 -0.00001 0.00000 0.00003 0.00003 -1.00192 D91 2.07049 0.00002 0.00000 0.00146 0.00146 2.07195 D92 -3.01279 -0.00002 0.00000 -0.00009 -0.00009 -3.01288 D93 0.05965 0.00002 0.00000 0.00134 0.00134 0.06099 D94 -3.08239 0.00003 0.00000 0.00148 0.00148 -3.08091 D95 0.13026 0.00000 0.00000 -0.00039 -0.00039 0.12987 D96 0.12183 0.00000 0.00000 0.00019 0.00019 0.12203 D97 -2.94870 -0.00003 0.00000 -0.00168 -0.00168 -2.95037 D98 3.08152 -0.00004 0.00000 -0.00040 -0.00040 3.08113 D99 -0.13631 0.00004 0.00000 0.00243 0.00243 -0.13388 D100 -0.12272 0.00000 0.00000 0.00090 0.00090 -0.12182 D101 2.94263 0.00007 0.00000 0.00372 0.00373 2.94636 D102 0.73234 -0.00005 0.00000 -0.00155 -0.00155 0.73079 D103 -2.51032 0.00005 0.00000 0.00215 0.00215 -2.50817 D104 -2.47800 -0.00002 0.00000 0.00028 0.00028 -2.47773 D105 0.56252 0.00009 0.00000 0.00398 0.00398 0.56650 D106 -0.73030 -0.00004 0.00000 -0.00130 -0.00130 -0.73160 D107 2.51376 -0.00013 0.00000 -0.00394 -0.00394 2.50982 D108 2.48510 -0.00012 0.00000 -0.00409 -0.00409 2.48101 D109 -0.55404 -0.00021 0.00000 -0.00672 -0.00672 -0.56076 D110 2.92097 0.00016 0.00000 0.00444 0.00444 2.92541 D111 -1.25254 -0.00003 0.00000 0.00164 0.00164 -1.25090 D112 -0.11893 0.00005 0.00000 0.00071 0.00071 -0.11822 D113 1.99075 -0.00015 0.00000 -0.00210 -0.00210 1.98865 D114 -2.92275 -0.00008 0.00000 -0.00142 -0.00142 -2.92417 D115 1.25175 0.00001 0.00000 -0.00039 -0.00039 1.25137 D116 0.11585 0.00001 0.00000 0.00120 0.00120 0.11705 D117 -1.99283 0.00009 0.00000 0.00223 0.00223 -1.99060 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008844 0.001800 NO RMS Displacement 0.001388 0.001200 NO Predicted change in Energy=-3.287721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:27:26 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 -0.476930 1.443851 1.589276 2 1 0 -0.599794 0.483938 1.017923 3 1 0 -1.498719 1.705739 1.979749 4 6 0 -0.067377 2.541944 0.614505 5 1 0 -0.033768 3.533954 1.138385 6 1 0 -0.897501 2.604541 -0.138473 7 6 0 1.215628 2.297861 -0.158608 8 1 0 1.560914 1.239579 -0.015815 9 1 0 0.998226 2.431118 -1.250918 10 6 0 2.310800 3.271564 0.207717 11 1 0 2.459619 3.253441 1.322318 12 1 0 1.986287 4.311436 -0.060340 13 6 0 3.619656 2.968463 -0.492365 14 1 0 3.638276 3.457130 -1.501598 15 1 0 3.726126 1.863553 -0.655208 16 6 0 4.778066 3.469557 0.339697 17 1 0 5.707861 3.550070 -0.282187 18 1 0 4.537269 4.500161 0.711630 19 6 0 5.003221 2.539803 1.509783 20 1 0 4.051024 1.983185 1.730133 21 1 0 5.777201 1.772921 1.242629 22 6 0 5.412118 3.280385 2.759372 23 1 0 6.428332 3.727701 2.600899 24 1 0 4.701186 4.126905 2.953218 25 6 0 5.454384 2.360625 3.960304 26 1 0 5.580522 1.296606 3.626465 27 1 0 6.361287 2.620003 4.568712 28 6 0 4.254218 2.455032 4.893360 29 1 0 4.463342 1.758088 5.751084 30 1 0 4.214775 3.488872 5.332536 31 6 0 2.928896 2.094798 4.332407 32 6 0 2.617024 0.823062 3.851586 33 6 0 1.842873 2.969086 4.302808 34 6 0 1.281829 0.679366 3.262844 35 1 0 3.265580 -0.026932 3.951493 36 6 0 0.639212 2.460188 3.637498 37 1 0 1.837083 3.927863 4.786346 38 6 0 0.741775 1.713229 2.394498 39 1 0 0.738997 -0.239976 3.405346 40 1 0 -0.329985 2.722946 4.027139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123821 0.000000 3 H 1.124769 1.796099 0.000000 4 C 1.524376 2.163701 2.147526 0.000000 5 H 2.183627 3.104432 2.489246 1.122348 0.000000 6 H 2.123488 2.433689 2.378271 1.122497 1.800058 7 C 2.578601 2.823172 3.505831 1.517689 2.184286 8 H 2.602086 2.511627 3.682517 2.178253 3.023135 9 H 3.349252 3.390106 4.147061 2.151184 2.826664 10 C 3.608418 4.110821 4.483786 2.520624 2.536137 11 H 3.459654 4.137972 4.300702 2.718996 2.515850 12 H 4.124527 4.743439 4.805922 2.793573 2.474276 13 C 4.841455 5.124216 5.822677 3.873149 4.040622 14 H 5.526456 5.757525 6.447935 4.364323 4.523198 15 H 4.783256 4.839038 5.853793 4.057467 4.488208 16 C 5.768875 6.188319 6.723009 4.941082 4.878093 17 H 6.796336 7.132879 7.775134 5.930746 5.914777 18 H 5.937465 6.527885 6.771268 5.004679 4.691487 19 C 5.589229 5.988513 6.572043 5.149028 5.147575 20 H 4.562137 4.938127 5.562277 4.303262 4.409147 21 H 6.272369 6.509842 7.313472 5.928324 6.072846 22 C 6.278763 6.855352 7.130707 5.930482 5.687668 23 H 7.343160 7.900783 8.204407 6.895362 6.628365 24 H 5.989323 6.716916 6.726700 5.542641 5.105388 25 C 6.453118 6.988035 7.259277 6.458877 6.281698 26 H 6.392538 6.757309 7.279746 6.520854 6.535787 27 H 7.551264 8.101082 8.325761 7.547819 7.314313 28 C 5.858602 6.516568 6.492060 6.082132 5.800925 29 H 6.467277 7.047100 7.054918 6.893931 6.682416 30 H 6.340836 7.129207 6.860376 6.441531 5.970180 31 C 4.421329 5.102189 5.028930 4.795872 4.588063 32 C 3.882779 4.300299 4.606759 4.543045 4.662305 33 C 3.882149 4.788847 4.261325 4.175534 3.722154 34 C 2.545289 2.935705 3.229740 3.507599 3.793783 35 H 4.663651 4.879337 5.439527 5.370587 5.610630 36 C 2.544391 3.507545 2.808572 3.105550 2.802042 37 H 4.663285 5.656855 4.893097 4.790824 4.118600 38 C 1.485324 2.281649 2.278571 2.123646 2.343998 39 H 2.758960 2.831290 3.290214 4.022203 4.469768 40 H 2.756964 3.760497 2.567578 3.427506 3.015025 6 7 8 9 10 6 H 0.000000 7 C 2.135362 0.000000 8 H 2.814600 1.122307 0.000000 9 H 2.204856 1.121679 1.806063 0.000000 10 C 3.295142 1.510527 2.177442 2.134670 0.000000 11 H 3.718230 2.157264 2.579517 3.071389 1.124638 12 H 3.351989 2.158253 3.101488 2.435023 1.121828 13 C 4.545589 2.518025 2.730303 2.781373 1.514955 14 H 4.812306 3.002790 3.382383 2.843484 2.172185 15 H 4.711051 2.595733 2.342287 2.849287 2.174921 16 C 5.760985 3.783139 3.930553 4.230319 2.478713 17 H 6.674240 4.665132 4.754628 4.936715 3.443486 18 H 5.818313 4.079306 4.474288 4.545036 2.592401 19 C 6.126945 4.145832 3.983404 4.865518 3.078958 20 H 5.325944 3.421379 3.130803 4.290325 2.646895 21 H 6.866635 4.800726 4.432291 5.430433 3.915726 22 C 6.976070 5.204852 5.167042 6.023796 4.016117 23 H 7.901486 6.068905 6.060503 6.782601 4.784292 24 H 6.574301 5.017765 5.197413 5.853406 3.739429 25 C 7.563459 5.910704 5.676739 6.857051 4.979341 26 H 7.605934 5.863581 5.424638 6.787740 5.126342 27 H 8.651464 6.994936 6.779899 7.916198 5.987425 28 C 7.202909 5.897466 5.729852 6.953719 5.137981 29 H 8.008870 6.764869 6.476886 7.841430 6.136201 30 H 7.539850 6.369148 6.380215 7.403168 5.471390 31 C 5.906769 4.811001 4.637866 5.917273 4.333577 32 C 5.607684 4.496732 4.030588 5.589445 4.400763 33 C 5.231398 4.555020 4.660600 5.643289 4.132822 34 C 4.474901 3.785530 3.337863 4.850063 4.136674 35 H 6.401852 5.147804 4.499940 6.184495 5.080111 36 C 4.079251 3.843049 3.960570 4.901668 3.900761 37 H 5.786447 5.243632 5.510343 6.276343 4.649621 38 C 3.146046 2.661706 2.589389 3.724270 3.110025 39 H 4.829913 4.401087 3.816933 5.374267 5.002631 40 H 4.205760 4.482197 4.703334 5.450431 4.675757 11 12 13 14 15 11 H 0.000000 12 H 1.804201 0.000000 13 C 2.172549 2.158267 0.000000 14 H 3.066794 2.352899 1.121470 0.000000 15 H 2.728816 3.061542 1.121909 1.806538 0.000000 16 C 2.527339 2.943266 1.511732 2.165558 2.162328 17 H 3.635038 3.805129 2.177853 2.403910 2.628833 18 H 2.498776 2.671902 2.153535 2.606623 3.078620 19 C 2.648458 3.834822 2.471153 3.431178 2.602974 20 H 2.076640 3.590221 2.469079 3.575887 2.410337 21 H 3.633818 4.744767 3.015713 3.865532 2.795874 22 C 3.283763 4.555234 3.726125 4.618834 4.063169 23 H 4.196472 5.211018 4.246573 4.968713 4.623765 24 H 2.906440 4.060327 3.792589 4.628581 4.369696 25 C 4.089584 5.656760 4.854065 5.859432 4.953474 26 H 4.344920 5.966595 4.858484 5.893829 4.700313 27 H 5.115010 6.590121 5.766495 6.705538 5.899630 28 C 4.075583 5.755770 5.447229 6.502236 5.604938 29 H 5.085759 6.813812 6.415408 7.494590 6.449433 30 H 4.383816 5.892867 5.878304 6.858481 6.223626 31 C 3.259342 5.009812 4.951652 6.032809 5.056219 32 C 3.511227 5.279181 4.947517 6.052921 4.756461 33 C 3.056886 4.567223 5.113769 6.095309 5.417635 34 C 3.432010 4.973102 4.980662 5.997393 4.767391 35 H 4.280534 6.045893 5.370813 6.481805 5.000773 36 C 3.050113 4.349223 5.118316 6.033125 5.320934 37 H 3.583558 4.864129 5.653565 6.557753 6.118854 38 C 2.544172 3.784933 4.265183 5.158534 4.269619 39 H 4.416278 5.855089 5.812438 6.793565 5.462223 40 H 3.921654 4.959425 6.007150 6.844929 6.254195 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805722 0.000000 19 C 1.511371 2.174469 2.167295 0.000000 20 H 2.161298 3.041328 2.758434 1.124747 0.000000 21 H 2.166133 2.342676 3.042570 1.121840 1.805978 22 C 2.508513 3.067781 2.538989 1.509017 2.143511 23 H 2.811237 2.977049 2.782473 2.152342 3.074600 24 H 2.696018 3.437147 2.278356 2.166477 2.552289 25 C 3.846548 4.413362 3.996573 2.498140 2.661868 26 H 4.021008 4.513522 4.455043 2.521737 2.531171 27 H 4.594878 4.982290 4.662523 3.347808 3.714886 28 C 4.694627 5.486208 4.663640 3.466523 3.204673 29 H 5.684302 6.415636 5.737641 4.346398 4.048298 30 H 5.024551 5.810178 4.741253 4.016941 3.907840 31 C 4.609894 5.579870 4.634939 3.531013 2.836099 32 C 4.899735 5.837631 5.202666 3.758348 2.811193 33 C 4.957023 6.024770 4.743471 4.239466 3.530805 34 C 5.343560 6.355938 5.630725 4.514777 3.423096 35 H 5.249583 6.056710 5.710383 3.945817 3.097084 36 C 5.387433 6.499460 5.283658 4.855727 3.937770 37 H 5.350898 6.388715 4.921569 4.763088 4.245438 38 C 4.857832 5.933013 5.000481 4.430109 3.386058 39 H 6.282748 7.256168 6.644689 5.431753 4.326466 40 H 6.344039 7.463914 6.151524 5.900314 5.001672 21 22 23 24 25 21 H 0.000000 22 C 2.169388 0.000000 23 H 2.467799 1.121560 0.000000 24 H 3.102445 1.122317 1.807354 0.000000 25 C 2.799172 1.513268 2.159966 2.168242 0.000000 26 H 2.438901 2.171541 2.771424 3.039258 1.122273 27 H 3.481599 2.147263 2.259154 2.763424 1.122458 28 C 4.014049 2.564341 3.406147 2.599825 1.523123 29 H 4.696021 3.488252 4.202883 3.673679 2.133567 30 H 4.702447 2.845746 3.524020 2.510943 2.166239 31 C 4.214638 3.169613 4.232085 3.028635 2.566557 32 C 4.206615 3.878650 4.952496 4.008263 3.229015 33 C 5.125860 3.901104 4.949588 3.366287 3.678389 34 C 5.048317 4.906942 6.018058 4.865531 4.552285 35 H 4.109216 4.119117 5.091598 4.506870 3.239039 36 C 5.710225 4.921835 6.016231 4.443626 4.827007 37 H 5.720685 4.160376 5.088793 3.406326 4.027834 38 C 5.165838 4.939758 6.036359 4.670646 5.007949 39 H 5.840600 5.886280 6.982703 5.913798 5.413500 40 H 6.778920 5.906751 6.979867 5.332643 5.796090 26 27 28 29 30 26 H 0.000000 27 H 1.802444 0.000000 28 C 2.169344 2.138306 0.000000 29 H 2.444394 2.396476 1.124791 0.000000 30 H 3.095477 2.438417 1.123948 1.797938 0.000000 31 C 2.857723 3.480372 1.483548 2.116729 2.144105 32 C 3.009526 4.214591 2.535552 2.809138 3.442756 33 C 4.150259 4.539673 2.535269 3.229687 2.637505 34 C 4.357978 5.592161 3.827097 4.180551 4.558413 35 H 2.686327 4.119542 2.832783 2.803472 3.894757 36 C 5.076474 5.799556 3.826942 4.425399 4.088520 37 H 4.720400 4.714477 2.832530 3.540605 2.478801 38 C 5.010468 6.093305 4.373996 5.011860 4.883309 39 H 5.084323 6.414285 4.672690 4.833786 5.449716 40 H 6.093363 6.713942 4.673011 5.184488 4.790151 31 32 33 34 35 31 C 0.000000 32 C 1.394907 0.000000 33 C 1.394526 2.325582 0.000000 34 C 2.420794 1.466292 2.576648 0.000000 35 H 2.181785 1.073823 3.335212 2.215482 0.000000 36 C 2.420550 2.576384 1.466429 1.929935 3.630725 37 H 2.181341 3.334948 1.073823 3.630717 4.286955 38 C 2.946962 2.536151 2.535989 1.454151 3.438311 39 H 3.332607 2.203671 3.510280 1.077109 2.593701 40 H 3.332876 3.510732 2.204062 2.712621 4.527210 36 37 38 39 40 36 C 0.000000 37 H 2.215585 0.000000 38 C 1.453794 3.438785 0.000000 39 H 2.711962 4.525908 2.199280 0.000000 40 H 1.077128 2.593145 2.198571 3.210647 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): 0.6357626 0.4965571 0.3154879 Leave Link 202 at Thu Nov 12 15:27:26 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 Thu Nov 12 15:27:26 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= 550.906636028 ECS= 6.491491616 EG= 0.741825960 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.139953604 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 645.5798051127 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 Thu Nov 12 15:27:26 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 Thu Nov 12 15:27:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:27:26 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 Thu Nov 12 15:27:26 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= 0.152229199118779 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.152229199118779 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 2.03D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.24D-05 MaxDP=5.00D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.152221444934867 Delta-E= -0.000007754184 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.152221444934867 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 2.03D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.568D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=3.44D-04 DE=-7.75D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.152219406886047 Delta-E= -0.000002038049 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.152219406886047 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D+00-0.769D+00 0.153D+01 Coeff: 0.236D+00-0.769D+00 0.153D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.95D-06 MaxDP=1.51D-04 DE=-2.04D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.152219167687576 Delta-E= -0.000000239198 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.152219167687576 IErMin= 4 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D+00 0.497D+00-0.119D+01 0.184D+01 Coeff: -0.148D+00 0.497D+00-0.119D+01 0.184D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=1.22D-04 DE=-2.39D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.152219041429248 Delta-E= -0.000000126258 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.152219041429248 IErMin= 5 ErrMin= 7.05D-06 ErrMax= 7.05D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.641D-01-0.470D-01-0.773D+00 0.178D+01 Coeff: -0.213D-01 0.641D-01-0.470D-01-0.773D+00 0.178D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=1.32D-04 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.152218945025538 Delta-E= -0.000000096404 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.152218945025538 IErMin= 6 ErrMin= 5.37D-06 ErrMax= 5.37D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-02 0.292D-01-0.364D-01 0.243D-01-0.749D+00 0.174D+01 Coeff: -0.950D-02 0.292D-01-0.364D-01 0.243D-01-0.749D+00 0.174D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=1.28D-04 DE=-9.64D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.152218884486274 Delta-E= -0.000000060539 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.152218884486274 IErMin= 7 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.544D-01-0.108D+00 0.225D+00-0.521D+00-0.410D-01 Coeff-Com: 0.141D+01 Coeff: -0.178D-01 0.544D-01-0.108D+00 0.225D+00-0.521D+00-0.410D-01 Coeff: 0.141D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=1.04D-04 DE=-6.05D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.152218855090155 Delta-E= -0.000000029396 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.152218855090155 IErMin= 8 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-02 0.249D-01-0.551D-01 0.734D-01 0.394D-01-0.433D+00 Coeff-Com: 0.685D-01 0.129D+01 Coeff: -0.774D-02 0.249D-01-0.551D-01 0.734D-01 0.394D-01-0.433D+00 Coeff: 0.685D-01 0.129D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=7.00D-05 DE=-2.94D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.152218844826052 Delta-E= -0.000000010264 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.152218844826052 IErMin= 9 ErrMin= 7.72D-07 ErrMax= 7.72D-07 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 5.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-02 0.278D-01-0.622D-01 0.753D-01 0.186D-01-0.709D-02 Coeff-Com: -0.357D+00 0.938D-01 0.122D+01 Coeff: -0.837D-02 0.278D-01-0.622D-01 0.753D-01 0.186D-01-0.709D-02 Coeff: -0.357D+00 0.938D-01 0.122D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=3.61D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.152218842588923 Delta-E= -0.000000002237 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.152218842588923 IErMin=10 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.133D-01-0.285D-01 0.343D-01 0.690D-02-0.115D-01 Coeff-Com: 0.153D-01-0.214D+00 0.881D-02 0.118D+01 Coeff: -0.409D-02 0.133D-01-0.285D-01 0.343D-01 0.690D-02-0.115D-01 Coeff: 0.153D-01-0.214D+00 0.881D-02 0.118D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=1.22D-05 DE=-2.24D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.152218842330854 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.152218842330854 IErMin=11 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.728D-03-0.192D-02-0.274D-02 0.832D-02 0.669D-02 Coeff-Com: -0.119D-01 0.317D-01-0.735D-01-0.166D+00 0.121D+01 Coeff: -0.177D-03 0.728D-03-0.192D-02-0.274D-02 0.832D-02 0.669D-02 Coeff: -0.119D-01 0.317D-01-0.735D-01-0.166D+00 0.121D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=7.65D-07 DE=-2.58D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.152218842308798 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.152218842308798 IErMin=12 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 4.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.500D-03-0.856D-03-0.485D-03 0.406D-03 0.880D-04 Coeff-Com: 0.391D-02-0.448D-02 0.179D-01 0.160D-01-0.354D+00 0.132D+01 Coeff: -0.163D-03 0.500D-03-0.856D-03-0.485D-03 0.406D-03 0.880D-04 Coeff: 0.391D-02-0.448D-02 0.179D-01 0.160D-01-0.354D+00 0.132D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=8.80D-07 DE=-2.21D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.152218842307889 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.152218842307889 IErMin=13 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 4.80D-14 BMatP= 3.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-04-0.252D-03 0.539D-03-0.336D-03 0.281D-03-0.290D-03 Coeff-Com: -0.639D-03 0.129D-02-0.594D-02-0.465D-02 0.893D-01-0.555D+00 Coeff-Com: 0.148D+01 Coeff: 0.779D-04-0.252D-03 0.539D-03-0.336D-03 0.281D-03-0.290D-03 Coeff: -0.639D-03 0.129D-02-0.594D-02-0.465D-02 0.893D-01-0.555D+00 Coeff: 0.148D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.51D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.152218842305501 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.26D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.152218842305501 IErMin=14 ErrMin= 7.26D-09 ErrMax= 7.26D-09 EMaxC= 1.00D-01 BMatC= 4.42D-15 BMatP= 4.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.504D-05-0.968D-05-0.383D-04-0.110D-04 0.348D-04 Coeff-Com: -0.285D-04-0.577D-04 0.699D-03-0.341D-03-0.406D-02 0.614D-01 Coeff-Com: -0.429D+00 0.137D+01 Coeff: -0.107D-05 0.504D-05-0.968D-05-0.383D-04-0.110D-04 0.348D-04 Coeff: -0.285D-04-0.577D-04 0.699D-03-0.341D-03-0.406D-02 0.614D-01 Coeff: -0.429D+00 0.137D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.84D-09 MaxDP=5.83D-08 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.84D-09 MaxDP=5.83D-08 DE=-2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.152218842306 A.U. after 15 cycles Convg = 0.3842D-08 -V/T = 1.0011 KE=-1.434829985815D+02 PE=-1.088329914977D+03 EE= 5.863853272885D+02 Leave Link 502 at Thu Nov 12 15:27:26 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 Thu Nov 12 15:27:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 15:27:27 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8157385747 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 Thu Nov 12 15:27:27 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 1.730D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 15:27:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:27:27 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= -230.907609336806 Leave Link 401 at Thu Nov 12 15:27:28 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 Thu Nov 12 15:27:30 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 -0.000001 CU -0.000001 UV -0.000001 TOTAL -230.570213 ITN= 1 MaxIt= 64 E= -230.5702098454 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702015965 DE= 8.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701945968 DE= 7.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701906509 DE= 3.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5701881859 DE= 2.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5701867198 DE= 1.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5701858450 DE= 8.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5701853229 DE= 5.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5701850139 DE= 3.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5701848301 DE= 1.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5701847216 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5701846573 DE= 6.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5701846194 DE= 3.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5701845970 DE= 2.23D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5701845839 DE= 1.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5701845763 DE= 7.64D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703688054 ( 4) 0.8771924 ( 6)-0.2445503 ( 20) 0.1996267 ( 47)-0.1481807 ( 24)-0.1055264 ( 5)-0.1041062 ( 37) 0.0991881 ( 22) 0.0980533 ( 58) 0.0809070 ( 21) 0.0777082 ( 137)-0.0769964 ( 7)-0.0755681 ( 113)-0.0729088 ( 71) 0.0672653 ( 70) 0.0652568 ( 106) 0.0562113 ( 76) 0.0520780 ( 19) 0.0473015 ( 45)-0.0433726 ( 26)-0.0401742 ( 99)-0.0354456 ( 32)-0.0319582 ( 107) 0.0318528 ( 28)-0.0313787 ( 39) 0.0300642 ( 1)-0.0290986 ( 66) 0.0289680 ( 154) 0.0260093 ( 166)-0.0253879 ( 56) 0.0245528 ( 125)-0.0244244 ( 72)-0.0232444 ( 63)-0.0231365 ( 68)-0.0222173 ( 149) 0.0221080 ( 108)-0.0208221 ( 52)-0.0203653 ( 103)-0.0196402 ( 173)-0.0182738 ( 132) 0.0173492 ( 124)-0.0172474 ( 150)-0.0168577 ( 86) 0.0165987 ( 49) 0.0164270 ( 102) 0.0161809 ( 109)-0.0153287 ( 25)-0.0149711 ( 168)-0.0145299 ( 77)-0.0144380 ( 123)-0.0138553 ( ( 2) EIGENVALUE -230.5701845719 ( 1) 0.8570800 ( 3)-0.2491375 ( 2) 0.2274463 ( 13)-0.1670361 ( 9)-0.1526618 ( 31)-0.1415651 ( 64) 0.1086302 ( 36) 0.0860170 ( 17) 0.0750949 ( 30) 0.0703892 ( 69)-0.0674743 ( 101)-0.0660334 ( 43) 0.0639230 ( 41)-0.0550545 ( 73)-0.0522026 ( 23) 0.0503176 ( 67) 0.0424928 ( 57) 0.0402535 ( 78)-0.0387593 ( 105)-0.0375735 ( 42)-0.0360868 ( 33)-0.0355869 ( 48)-0.0344919 ( 62) 0.0336777 ( 38) 0.0311172 ( 84)-0.0300175 ( 4) 0.0297805 ( 60)-0.0296107 ( 50) 0.0273112 ( 85) 0.0250046 ( 14)-0.0246118 ( 34) 0.0245141 ( 46)-0.0238145 ( 90)-0.0236822 ( 88) 0.0234858 ( 135) 0.0232846 ( 160) 0.0227884 ( 142)-0.0223067 ( 93)-0.0215913 ( 53) 0.0215861 ( 40)-0.0212332 ( 171) 0.0211882 ( 15) 0.0209764 ( 110) 0.0206788 ( 29)-0.0202815 ( 126) 0.0200359 ( 152) 0.0194873 ( 51) 0.0194065 ( 120)-0.0182079 ( 12) 0.0177147 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193832D+01 2 -0.447163D-03 0.183805D+01 3 0.242084D-02 0.161843D-01 0.174156D+01 4 -0.675942D-01 -0.693560D-01 0.419087D+00 0.259648D+00 5 -0.324457D-02 0.358189D+00 -0.215178D-01 -0.100405D-01 0.150527D+00 6 -0.659878D-03 0.673976D-02 0.686651D-01 -0.333723D-01 0.130499D-03 6 6 0.718951D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191886D+01 2 0.447110D-03 0.976118D+00 3 -0.242082D-02 -0.161842D-01 0.183331D+01 4 0.675941D-01 0.693563D-01 -0.419087D+00 0.104001D+01 5 0.324458D-02 -0.358189D+00 0.215176D-01 0.100405D-01 0.138288D+00 6 0.659906D-03 -0.673977D-02 -0.686651D-01 0.333723D-01 -0.130444D-03 6 6 0.934151D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192859D+01 2 -0.266238D-07 0.140708D+01 3 0.129982D-07 0.100461D-07 0.178743D+01 4 -0.205858D-07 0.129654D-06 0.894324D-09 0.649829D+00 5 0.645277D-08 0.707456D-08 -0.665473D-07 -0.151367D-07 0.144408D+00 6 0.140577D-07 -0.815338D-08 -0.170530D-07 0.118359D-07 0.276031D-07 6 6 0.826551D-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 Thu Nov 12 15:32:37 2009, MaxMem= 104857600 cpu: 307.5 (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 Thu Nov 12 15:32:37 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 Thu Nov 12 15:32:38 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= -0.0001842 Derivative Coupling -0.0011085151 0.0028632597 0.0005965404 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003302645 0.0009402468 0.0002066409 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0173251243 0.0476937026 0.0094283737 -0.0363069399 -0.0375755614 -0.0236820722 0.0523309163 -0.0134393594 0.0127021249 0.0597369134 -0.0211685711 0.0270352569 -0.0026617786 -0.0013445787 0.0085687869 -0.0354890105 -0.0345738525 -0.0411834592 0.0013776224 0.0034346266 -0.0074919486 -0.0191836521 0.0491290629 0.0142717699 -0.0000920313 0.0022718768 -0.0042276219 -0.0009481357 0.0017691478 0.0037756083 Unscaled Gradient Difference 0.0017329227 0.0009497805 0.0006215301 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003649895 0.0000307256 -0.0000495848 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019020887 0.0045213685 0.0181931084 0.0274468483 0.0029436003 0.0022025977 0.0380463921 0.0104057961 0.0080618746 -0.0738190433 0.0544108549 0.0507460938 0.0063652242 0.0029327864 -0.0074601036 -0.0272973986 -0.1122530027 0.0067839883 0.0062148913 0.0055261030 -0.0092241604 0.0282655986 0.0405800238 -0.1060127403 -0.0108801666 0.0135953800 0.0214410938 0.0023876320 -0.0236434165 0.0146963024 Gradient of iOther State 0.0001426978 -0.0000764524 -0.0001488300 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000412538 -0.0000564082 0.0000071998 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007221028 -0.0028779096 -0.0019129751 0.0001851838 0.0017733331 0.0011971944 -0.0054811391 0.0001427501 -0.0013985661 0.0018634344 -0.0024585079 -0.0050532363 -0.0003267095 -0.0001380550 0.0000617179 0.0040924207 0.0096433889 0.0018656909 -0.0005693006 -0.0006634049 0.0012045680 -0.0013612502 -0.0058204544 0.0068026408 0.0008292693 -0.0011334805 -0.0012844383 -0.0001379631 0.0016652006 -0.0013409660 Gradient of iVec State. 0.0018756206 0.0008733282 0.0004727001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003237357 -0.0000256826 -0.0000423850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026241915 0.0016434589 0.0162801333 0.0276320321 0.0047169334 0.0033997922 0.0325652530 0.0105485463 0.0066633085 -0.0719556090 0.0519523470 0.0456928575 0.0060385147 0.0027947314 -0.0073983857 -0.0232049779 -0.1026096137 0.0086496791 0.0056455907 0.0048626981 -0.0080195924 0.0269043484 0.0347595695 -0.0992100994 -0.0100508973 0.0124618995 0.0201566555 0.0022496689 -0.0219782159 0.0133553365 The angle between DerCp and UGrDif has cos= 0.048 and it is: 1.523 rad or : 87.26 degrees. The length**2 of DerCp is:0.0211 and GrDif is:0.0426 But the length of DerCp is:0.1453 and GrDif is:0.2064 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1453) and UGrDif(L=0.2064) is 87.26 degs Angle of Force (L=0.1916) and UGrDif(L=0.2064) is 2.43 degs Angle of Force (L=0.1916) and DerCp (L=0.1453) is 89.68 degs Projected Gradient of iVec State. 0.0002033565 0.0001501091 -0.0000717041 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000029212 -0.0000018686 0.0000152068 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001085142 0.0000978641 -0.0001028183 0.0001016112 -0.0001116180 0.0000337370 0.0001208635 0.0001291964 -0.0001216613 -0.0000233749 0.0002056170 0.0000368702 -0.0000253738 -0.0000057953 0.0000120538 0.0001876955 -0.0002109696 0.0000510442 -0.0000535988 -0.0000817837 0.0001357621 -0.0004332686 -0.0002178309 0.0001096243 0.0000556528 -0.0000466705 -0.0000054735 -0.0000221280 0.0000937500 -0.0000926412 Projected Ivec Gradient: RMS= 0.00007 MAX= 0.00043 Leave Link 1003 at Thu Nov 12 15:33:59 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.102609614 RMS 0.017493307 Leave Link 716 at Thu Nov 12 15:33:59 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 15:34:00 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= 86.453138327 ECS= 2.212146919 EG= 0.230299386 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.895584633 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 120.1800064674 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 Thu Nov 12 15:34:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu Nov 12 15:34:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:34:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 15:34:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213669165917011 DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213669165917011 IErMin= 1 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.34D-05 MaxDP=4.31D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213664832036869 Delta-E= -0.000004333880 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213664832036869 IErMin= 2 ErrMin= 7.07D-05 ErrMax= 7.07D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D+00 0.164D+01 Coeff: -0.640D+00 0.164D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=3.60D-04 DE=-4.33D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213663431814268 Delta-E= -0.000001400223 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213663431814268 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D+00-0.923D+00 0.161D+01 Coeff: 0.309D+00-0.923D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=1.54D-04 DE=-1.40D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213663218012385 Delta-E= -0.000000213802 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213663218012385 IErMin= 4 ErrMin= 9.25D-06 ErrMax= 9.25D-06 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D+00 0.109D+01-0.214D+01 0.241D+01 Coeff: -0.360D+00 0.109D+01-0.214D+01 0.241D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=1.55D-04 DE=-2.14D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213663068374331 Delta-E= -0.000000149638 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213663068374331 IErMin= 5 ErrMin= 7.10D-06 ErrMax= 7.10D-06 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 4.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D+00-0.852D+00 0.185D+01-0.311D+01 0.284D+01 Coeff: 0.272D+00-0.852D+00 0.185D+01-0.311D+01 0.284D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=2.25D-04 DE=-1.50D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213662940266445 Delta-E= -0.000000128108 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213662940266445 IErMin= 6 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.341D+00-0.686D+00 0.121D+01-0.193D+01 0.217D+01 Coeff: -0.113D+00 0.341D+00-0.686D+00 0.121D+01-0.193D+01 0.217D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.88D-04 DE=-1.28D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213662894120375 Delta-E= -0.000000046146 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213662894120375 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.349D-01 0.855D-01-0.101D+00 0.217D+00-0.631D+00 Coeff-Com: 0.145D+01 Coeff: 0.105D-01-0.349D-01 0.855D-01-0.101D+00 0.217D+00-0.631D+00 Coeff: 0.145D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=4.76D-05 DE=-4.61D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213662890460455 Delta-E= -0.000000003660 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213662890460455 IErMin= 8 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-04 0.101D-02-0.128D-01 0.343D-01-0.957D-01 0.189D+00 Coeff-Com: -0.577D+00 0.146D+01 Coeff: 0.739D-04 0.101D-02-0.128D-01 0.343D-01-0.957D-01 0.189D+00 Coeff: -0.577D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=1.38D-05 DE=-3.66D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213662890076193 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213662890076193 IErMin= 9 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-03-0.316D-02 0.103D-01-0.228D-01 0.530D-01-0.885D-01 Coeff-Com: 0.208D+00-0.687D+00 0.153D+01 Coeff: 0.839D-03-0.316D-02 0.103D-01-0.228D-01 0.530D-01-0.885D-01 Coeff: 0.208D+00-0.687D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.89D-07 MaxDP=2.67D-06 DE=-3.84D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213662890043437 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213662890043437 IErMin=10 ErrMin= 6.96D-08 ErrMax= 6.96D-08 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-04 0.618D-04-0.198D-02 0.714D-02-0.203D-01 0.345D-01 Coeff-Com: -0.839D-01 0.281D+00-0.831D+00 0.161D+01 Coeff: 0.931D-04 0.618D-04-0.198D-02 0.714D-02-0.203D-01 0.345D-01 Coeff: -0.839D-01 0.281D+00-0.831D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=8.91D-07 DE=-3.28D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213662890040141 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213662890040141 IErMin=11 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 2.64D-14 BMatP= 2.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.744D-03 0.239D-02-0.514D-02 0.116D-01-0.188D-01 Coeff-Com: 0.445D-01-0.146D+00 0.435D+00-0.103D+01 0.170D+01 Coeff: 0.186D-03-0.744D-03 0.239D-02-0.514D-02 0.116D-01-0.188D-01 Coeff: 0.445D-01-0.146D+00 0.435D+00-0.103D+01 0.170D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=2.78D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213662890039672 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.97D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213662890039672 IErMin=12 ErrMin= 4.97D-09 ErrMax= 4.97D-09 EMaxC= 1.00D-01 BMatC= 2.30D-15 BMatP= 2.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.428D-03-0.128D-02 0.263D-02-0.575D-02 0.916D-02 Coeff-Com: -0.209D-01 0.680D-01-0.203D+00 0.500D+00-0.106D+01 0.171D+01 Coeff: -0.113D-03 0.428D-03-0.128D-02 0.263D-02-0.575D-02 0.916D-02 Coeff: -0.209D-01 0.680D-01-0.203D+00 0.500D+00-0.106D+01 0.171D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.06D-07 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213662890039757 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.59D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.213662890039672 IErMin=13 ErrMin= 9.59D-10 ErrMax= 9.59D-10 EMaxC= 1.00D-01 BMatC= 1.12D-16 BMatP= 2.30D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-04-0.211D-03 0.605D-03-0.120D-02 0.250D-02-0.391D-02 Coeff-Com: 0.888D-02-0.288D-01 0.855D-01-0.210D+00 0.457D+00-0.898D+00 Coeff-Com: 0.159D+01 Coeff: 0.575D-04-0.211D-03 0.605D-03-0.120D-02 0.250D-02-0.391D-02 Coeff: 0.888D-02-0.288D-01 0.855D-01-0.210D+00 0.457D+00-0.898D+00 Coeff: 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.37D-09 MaxDP=2.35D-08 DE= 8.53D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.37D-09 MaxDP=2.35D-08 DE= 8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213662890040 A.U. after 14 cycles Convg = 0.2374D-08 -V/T = 1.0043 KE=-4.945200533887D+01 PE=-1.700267239812D+02 EE= 9.951238574266D+01 Leave Link 502 at Thu Nov 12 15:34:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Thu Nov 12 15:34:02 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213662890040 ONIOM: gridpoint 2 method: high system: model energy: -230.570184571889 ONIOM: gridpoint 3 method: low system: real energy: 0.152218842306 ONIOM: extrapolated energy = -230.631628619623 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=0.1457) and UGrDif(L=0.2064) is 87.24 degs Angle of Force (L=0.1917) and UGrDif(L=0.2064) is 2.43 degs Angle of Force (L=0.1917) and DerCp (L=0.1457) is 89.66 degs Conical Intersection: SCoef= 0.00178480 EDif= -0.00018423 (' Scaled Projected Gradient of iVec State. ') 0.0001493169 0.0001097618 -0.0000511651 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000025498 -0.0000013309 0.0000109448 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001059250 0.0001038230 -0.0000685169 0.0001481985 -0.0001058637 0.0000379430 0.0001831320 0.0001468515 -0.0001085032 -0.0001478196 0.0002968288 0.0001208859 -0.0000146992 -0.0000008744 -0.0000005794 0.0001429730 -0.0003973845 0.0000632839 -0.0000432658 -0.0000726457 0.0001205485 -0.0003287468 -0.0001093984 -0.0000869996 0.0000375111 -0.0000240500 0.0000303767 -0.0000181251 0.0000542825 -0.0000682186 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:34:02 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 -0.000149317 -0.000109762 0.000051165 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 0.000002550 0.000001331 -0.000010945 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000105925 -0.000103823 0.000068517 32 6 -0.000148199 0.000105864 -0.000037943 33 6 -0.000183132 -0.000146852 0.000108503 34 6 0.000147820 -0.000296829 -0.000120886 35 1 0.000014699 0.000000874 0.000000579 36 6 -0.000142973 0.000397384 -0.000063284 37 1 0.000043266 0.000072646 -0.000120549 38 6 0.000328747 0.000109398 0.000087000 39 1 -0.000037511 0.000024050 -0.000030377 40 1 0.000018125 -0.000054282 0.000068219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397384 RMS 0.000072603 Leave Link 716 at Thu Nov 12 15:34:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186972 RMS 0.000035228 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 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00323 0.00484 0.00521 0.00528 0.00541 Eigenvalues --- 0.00711 0.00892 0.01081 0.01199 0.01365 Eigenvalues --- 0.01785 0.01834 0.01923 0.02028 0.02305 Eigenvalues --- 0.02699 0.02811 0.03290 0.03477 0.03612 Eigenvalues --- 0.03709 0.03786 0.04139 0.04277 0.04547 Eigenvalues --- 0.04836 0.04845 0.04958 0.04968 0.04996 Eigenvalues --- 0.05024 0.05140 0.05249 0.05583 0.06216 Eigenvalues --- 0.06696 0.06901 0.07487 0.07923 0.07967 Eigenvalues --- 0.08210 0.08271 0.08359 0.08411 0.08420 Eigenvalues --- 0.08809 0.08921 0.09723 0.09963 0.10193 Eigenvalues --- 0.11919 0.11996 0.12038 0.12166 0.12258 Eigenvalues --- 0.12411 0.12755 0.12923 0.14153 0.14736 Eigenvalues --- 0.15887 0.16004 0.16019 0.16244 0.18267 Eigenvalues --- 0.20916 0.21798 0.21857 0.21896 0.21939 Eigenvalues --- 0.22596 0.24051 0.24816 0.28874 0.29781 Eigenvalues --- 0.29857 0.29912 0.30345 0.30379 0.30578 Eigenvalues --- 0.30643 0.30656 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31342 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34599 0.34977 Eigenvalues --- 0.36489 0.36504 0.36529 0.36846 0.39694 Eigenvalues --- 0.42428 0.47722 0.56161 0.597061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133776 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12371 0.00000 0.00000 0.00000 0.00000 2.12371 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88065 0.00000 0.00000 -0.00002 -0.00003 2.88063 R4 2.80686 0.00011 0.00000 0.00052 0.00052 2.80738 R5 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86802 0.00000 0.00000 0.00002 0.00002 2.86803 R8 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 R9 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 R10 2.85448 0.00000 0.00000 0.00006 0.00006 2.85454 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.86285 0.00000 0.00000 0.00002 0.00002 2.86287 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 R16 2.85676 0.00000 0.00000 0.00008 0.00008 2.85684 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85608 0.00000 0.00000 0.00006 0.00006 2.85614 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85163 0.00000 0.00000 0.00007 0.00007 2.85170 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 R25 2.85966 0.00000 0.00000 0.00005 0.00005 2.85972 R26 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87829 0.00000 0.00000 -0.00001 -0.00001 2.87828 R29 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 R30 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 R31 2.80350 0.00000 0.00000 0.00001 0.00001 2.80351 R32 2.63599 0.00002 0.00000 -0.00008 -0.00008 2.63591 R33 2.63527 0.00014 0.00000 -0.00003 -0.00003 2.63524 R34 2.77089 -0.00010 0.00000 -0.00045 -0.00045 2.77044 R35 2.02923 0.00001 0.00000 0.00003 0.00003 2.02926 R36 2.77115 -0.00009 0.00000 0.00018 0.00018 2.77133 R37 2.02923 0.00001 0.00000 0.00001 0.00001 2.02925 R38 2.74795 0.00003 0.00000 0.00004 0.00004 2.74799 R39 2.03544 -0.00001 0.00000 -0.00002 -0.00002 2.03543 R40 2.74727 0.00010 0.00000 -0.00005 -0.00005 2.74722 R41 2.03548 0.00000 0.00000 -0.00002 -0.00002 2.03546 A1 1.85049 -0.00001 0.00000 0.00010 0.00010 1.85059 A2 1.89607 0.00001 0.00000 0.00004 0.00004 1.89611 A3 2.11791 0.00001 0.00000 -0.00003 -0.00003 2.11789 A4 1.87375 0.00002 0.00000 0.00012 0.00012 1.87387 A5 2.11174 0.00001 0.00000 0.00026 0.00026 2.11200 A6 1.56637 -0.00004 0.00000 -0.00063 -0.00063 1.56574 A7 1.92438 0.00000 0.00000 -0.00015 -0.00015 1.92424 A8 1.84464 0.00001 0.00000 0.00025 0.00025 1.84489 A9 2.02307 -0.00002 0.00000 -0.00018 -0.00019 2.02289 A10 1.86081 0.00000 0.00000 0.00005 0.00005 1.86086 A11 1.93329 0.00001 0.00000 -0.00018 -0.00017 1.93312 A12 1.86757 0.00001 0.00000 0.00027 0.00027 1.86784 A13 1.92508 0.00000 0.00000 -0.00008 -0.00008 1.92501 A14 1.88926 0.00000 0.00000 0.00012 0.00012 1.88938 A15 1.96677 0.00000 0.00000 -0.00008 -0.00008 1.96669 A16 1.87083 0.00000 0.00000 0.00001 0.00001 1.87085 A17 1.93256 -0.00001 0.00000 -0.00011 -0.00011 1.93245 A18 1.87560 0.00001 0.00000 0.00015 0.00015 1.87575 A19 1.90276 0.00000 0.00000 -0.00003 -0.00003 1.90273 A20 1.90693 0.00000 0.00000 0.00000 0.00000 1.90693 A21 1.96639 0.00000 0.00000 0.00007 0.00007 1.96645 A22 1.86505 0.00000 0.00000 -0.00001 -0.00001 1.86505 A23 1.91818 0.00000 0.00000 -0.00006 -0.00006 1.91813 A24 1.90176 0.00000 0.00000 0.00002 0.00002 1.90178 A25 1.92094 0.00000 0.00000 -0.00008 -0.00008 1.92086 A26 1.92421 0.00000 0.00000 0.00001 0.00001 1.92423 A27 1.91917 0.00000 0.00000 0.00014 0.00014 1.91931 A28 1.87228 0.00000 0.00000 -0.00002 -0.00002 1.87226 A29 1.91576 0.00000 0.00000 -0.00006 -0.00006 1.91570 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.93252 0.00000 0.00000 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0.00000 0.00008 0.00008 1.88847 A51 2.01139 0.00000 0.00000 -0.00007 -0.00007 2.01132 A52 1.86451 0.00000 0.00000 0.00002 0.00002 1.86453 A53 1.90663 0.00000 0.00000 -0.00003 -0.00003 1.90659 A54 1.86531 0.00000 0.00000 0.00006 0.00006 1.86538 A55 1.85692 0.00000 0.00000 0.00016 0.00016 1.85708 A56 1.90079 0.00000 0.00000 0.00001 0.00001 1.90079 A57 2.04569 0.00000 0.00000 -0.00033 -0.00033 2.04536 A58 1.85303 0.00000 0.00000 0.00005 0.00005 1.85308 A59 1.87966 0.00000 0.00000 0.00016 0.00016 1.87982 A60 1.91745 0.00000 0.00000 0.00000 0.00000 1.91744 A61 2.15489 -0.00001 0.00000 0.00005 0.00005 2.15495 A62 2.15497 -0.00002 0.00000 -0.00006 -0.00006 2.15490 A63 1.97159 0.00004 0.00000 0.00010 0.00010 1.97169 A64 2.01677 0.00004 0.00000 0.00029 0.00029 2.01706 A65 2.15863 -0.00003 0.00000 -0.00008 -0.00008 2.15855 A66 2.10570 -0.00001 0.00000 -0.00011 -0.00011 2.10558 A67 2.01672 0.00001 0.00000 0.00028 0.00028 2.01699 A68 2.15846 0.00000 0.00000 0.00025 0.00024 2.15870 A69 2.10566 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0.00000 0.00000 -0.00022 -0.00022 -1.22805 D29 3.02293 0.00000 0.00000 -0.00019 -0.00019 3.02274 D30 0.90653 0.00000 0.00000 -0.00027 -0.00027 0.90626 D31 3.01743 0.00000 0.00000 -0.00027 -0.00027 3.01716 D32 0.98500 0.00000 0.00000 -0.00024 -0.00024 0.98476 D33 -1.13140 0.00000 0.00000 -0.00031 -0.00031 -1.13172 D34 1.50439 0.00000 0.00000 0.00000 0.00000 1.50439 D35 -0.55758 0.00001 0.00000 0.00006 0.00006 -0.55752 D36 -2.66624 0.00001 0.00000 -0.00004 -0.00004 -2.66627 D37 -2.65314 0.00000 0.00000 -0.00003 -0.00003 -2.65317 D38 1.56807 0.00000 0.00000 0.00003 0.00003 1.56810 D39 -0.54059 0.00000 0.00000 -0.00007 -0.00007 -0.54065 D40 -0.61495 0.00000 0.00000 -0.00006 -0.00006 -0.61501 D41 -2.67692 0.00000 0.00000 0.00001 0.00001 -2.67692 D42 1.49761 0.00000 0.00000 -0.00009 -0.00009 1.49751 D43 -2.83219 0.00000 0.00000 0.00047 0.00047 -2.83173 D44 -0.77990 0.00000 0.00000 0.00039 0.00039 -0.77951 D45 1.31869 0.00000 0.00000 0.00056 0.00056 1.31925 D46 -0.71653 0.00000 0.00000 0.00042 0.00042 -0.71611 D47 1.33576 0.00000 0.00000 0.00035 0.00035 1.33611 D48 -2.84883 0.00000 0.00000 0.00052 0.00052 -2.84832 D49 1.33436 0.00000 0.00000 0.00036 0.00036 1.33472 D50 -2.89653 0.00000 0.00000 0.00028 0.00028 -2.89624 D51 -0.79794 0.00000 0.00000 0.00045 0.00045 -0.79749 D52 -0.40823 0.00000 0.00000 -0.00046 -0.00046 -0.40870 D53 1.63518 0.00000 0.00000 -0.00048 -0.00048 1.63469 D54 -2.50080 0.00000 0.00000 -0.00059 -0.00059 -2.50140 D55 -2.54305 0.00000 0.00000 -0.00037 -0.00037 -2.54341 D56 -0.49963 0.00000 0.00000 -0.00039 -0.00039 -0.50002 D57 1.64757 0.00000 0.00000 -0.00050 -0.00050 1.64707 D58 1.67874 0.00000 0.00000 -0.00029 -0.00029 1.67846 D59 -2.56103 0.00000 0.00000 -0.00031 -0.00031 -2.56134 D60 -0.41383 0.00000 0.00000 -0.00042 -0.00042 -0.41424 D61 -1.16829 0.00000 0.00000 0.00032 0.00032 -1.16798 D62 0.87961 0.00000 0.00000 0.00029 0.00029 0.87990 D63 3.01001 0.00000 0.00000 0.00032 0.00032 3.01033 D64 3.01012 0.00000 0.00000 0.00020 0.00020 3.01032 D65 -1.22516 0.00000 0.00000 0.00017 0.00017 -1.22499 D66 0.90524 0.00000 0.00000 0.00020 0.00020 0.90544 D67 0.97484 0.00000 0.00000 0.00021 0.00021 0.97505 D68 3.02274 0.00000 0.00000 0.00019 0.00019 3.02293 D69 -1.13005 0.00000 0.00000 0.00022 0.00022 -1.12983 D70 0.39387 0.00000 0.00000 0.00016 0.00016 0.39403 D71 2.42542 0.00000 0.00000 0.00020 0.00020 2.42562 D72 -1.77165 0.00000 0.00000 0.00030 0.00030 -1.77135 D73 -1.70792 0.00000 0.00000 0.00015 0.00015 -1.70777 D74 0.32363 0.00000 0.00000 0.00019 0.00019 0.32382 D75 2.40974 0.00000 0.00000 0.00029 0.00029 2.41003 D76 2.52579 0.00000 0.00000 0.00018 0.00018 2.52597 D77 -1.72584 0.00000 0.00000 0.00021 0.00021 -1.72562 D78 0.36027 0.00000 0.00000 0.00031 0.00031 0.36058 D79 -3.09064 0.00000 0.00000 -0.00055 -0.00055 -3.09119 D80 -1.09999 0.00000 0.00000 -0.00041 -0.00041 -1.10040 D81 1.08942 0.00000 0.00000 -0.00066 -0.00066 1.08875 D82 1.01936 0.00000 0.00000 -0.00040 -0.00040 1.01896 D83 3.01002 0.00000 0.00000 -0.00027 -0.00027 3.00975 D84 -1.08376 0.00000 0.00000 -0.00052 -0.00052 -1.08428 D85 -0.99185 0.00000 0.00000 -0.00044 -0.00044 -0.99229 D86 0.99880 0.00000 0.00000 -0.00030 -0.00030 0.99850 D87 -3.09497 0.00000 0.00000 -0.00056 -0.00055 -3.09553 D88 1.08920 -0.00002 0.00000 -0.00039 -0.00039 1.08881 D89 -2.12012 0.00003 0.00000 0.00138 0.00138 -2.11873 D90 -1.00192 -0.00002 0.00000 -0.00050 -0.00050 -1.00242 D91 2.07195 0.00003 0.00000 0.00127 0.00127 2.07322 D92 -3.01288 -0.00002 0.00000 -0.00065 -0.00065 -3.01352 D93 0.06099 0.00002 0.00000 0.00113 0.00113 0.06211 D94 -3.08091 0.00003 0.00000 0.00162 0.00162 -3.07930 D95 0.12987 -0.00001 0.00000 -0.00003 -0.00002 0.12985 D96 0.12203 -0.00002 0.00000 0.00002 0.00002 0.12205 D97 -2.95037 -0.00005 0.00000 -0.00162 -0.00162 -2.95200 D98 3.08113 -0.00001 0.00000 -0.00119 -0.00119 3.07993 D99 -0.13388 0.00006 0.00000 0.00328 0.00328 -0.13060 D100 -0.12182 0.00003 0.00000 0.00041 0.00041 -0.12141 D101 2.94636 0.00011 0.00000 0.00488 0.00488 2.95124 D102 0.73079 -0.00009 0.00000 -0.00126 -0.00126 0.72953 D103 -2.50817 -0.00003 0.00000 0.00128 0.00128 -2.50689 D104 -2.47773 -0.00006 0.00000 0.00033 0.00033 -2.47740 D105 0.56650 0.00001 0.00000 0.00287 0.00287 0.56937 D106 -0.73160 0.00008 0.00000 0.00040 0.00040 -0.73120 D107 2.50982 -0.00002 0.00000 -0.00339 -0.00339 2.50643 D108 2.48101 0.00001 0.00000 -0.00395 -0.00395 2.47706 D109 -0.56076 -0.00009 0.00000 -0.00774 -0.00774 -0.56850 D110 2.92541 0.00009 0.00000 0.00363 0.00363 2.92904 D111 -1.25090 0.00003 0.00000 0.00151 0.00151 -1.24939 D112 -0.11822 0.00002 0.00000 0.00103 0.00103 -0.11719 D113 1.98865 -0.00004 0.00000 -0.00109 -0.00109 1.98756 D114 -2.92417 -0.00015 0.00000 -0.00315 -0.00315 -2.92732 D115 1.25137 -0.00004 0.00000 -0.00137 -0.00137 1.25000 D116 0.11705 -0.00004 0.00000 0.00064 0.00064 0.11769 D117 -1.99060 0.00007 0.00000 0.00242 0.00242 -1.98818 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006790 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.858938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:34:04 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476739 1.444320 1.589881 2 1 0 -0.600529 0.484027 1.019367 3 1 0 -1.497866 1.706613 1.981810 4 6 0 -0.068356 2.541702 0.613839 5 1 0 -0.035045 3.534156 1.136899 6 1 0 -0.898750 2.603242 -0.138928 7 6 0 1.214758 2.297671 -0.159126 8 1 0 1.560099 1.239438 -0.016101 9 1 0 0.997579 2.430762 -1.251501 10 6 0 2.309832 3.271415 0.207512 11 1 0 2.458087 3.253520 1.322192 12 1 0 1.985496 4.311246 -0.060920 13 6 0 3.619079 2.968115 -0.491775 14 1 0 3.638187 3.456563 -1.501105 15 1 0 3.725604 1.863171 -0.654351 16 6 0 4.777207 3.469382 0.340653 17 1 0 5.707085 3.550071 -0.281085 18 1 0 4.536184 4.499947 0.712548 19 6 0 5.002539 2.539660 1.510772 20 1 0 4.050393 1.983039 1.731335 21 1 0 5.776460 1.772773 1.243460 22 6 0 5.411829 3.280236 2.760280 23 1 0 6.427920 3.727701 2.601437 24 1 0 4.700857 4.126654 2.954423 25 6 0 5.454723 2.360458 3.961211 26 1 0 5.581060 1.296494 3.627270 27 1 0 6.361696 2.620046 4.569427 28 6 0 4.254691 2.454452 4.894474 29 1 0 4.463795 1.757200 5.751952 30 1 0 4.215198 3.488152 5.333977 31 6 0 2.929476 2.094474 4.333086 32 6 0 2.617822 0.823175 3.851090 33 6 0 1.843952 2.969318 4.302375 34 6 0 1.283771 0.679983 3.260224 35 1 0 3.266563 -0.026779 3.950281 36 6 0 0.640585 2.461533 3.635471 37 1 0 1.839257 3.929697 4.782753 38 6 0 0.743774 1.714506 2.392596 39 1 0 0.739998 -0.238846 3.402388 40 1 0 -0.328738 2.722369 4.026059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123821 0.000000 3 H 1.124769 1.796170 0.000000 4 C 1.524363 2.163721 2.147608 0.000000 5 H 2.183506 3.104331 2.488701 1.122348 0.000000 6 H 2.123670 2.433445 2.379162 1.122497 1.800089 7 C 2.578448 2.823724 3.505893 1.517698 2.184167 8 H 2.601896 2.512200 3.682533 2.178206 3.023181 9 H 3.349647 3.391248 4.148004 2.151283 2.826348 10 C 3.607519 4.110820 4.482778 2.520587 2.535989 11 H 3.458044 4.137261 4.298556 2.718706 2.515711 12 H 4.123955 4.743643 4.805275 2.793723 2.474111 13 C 4.840554 5.124386 5.821781 3.873162 4.040495 14 H 5.525933 5.758078 6.447640 4.364449 4.523021 15 H 4.782436 4.839296 5.853075 4.057442 4.488123 16 C 5.767616 6.188137 6.721406 4.941123 4.878112 17 H 6.795174 7.132867 7.773696 5.930718 5.914642 18 H 5.935988 6.527447 6.769305 5.004622 4.691371 19 C 5.588248 5.988445 6.570472 5.149608 5.148403 20 H 4.561266 4.938118 5.560785 4.304067 4.410230 21 H 6.271394 6.509767 7.312000 5.928705 6.073501 22 C 6.278189 6.855509 7.129249 5.931700 5.689313 23 H 7.342437 7.900852 8.202854 6.896284 6.629649 24 H 5.988688 6.716983 6.725082 5.543987 5.107172 25 C 6.453275 6.988671 7.258377 6.460817 6.284255 26 H 6.392944 6.758202 7.279212 6.522822 6.538326 27 H 7.551438 8.101733 8.324832 7.549727 7.316839 28 C 5.858936 6.517068 6.491131 6.084421 5.804047 29 H 6.467582 7.047390 7.053931 6.896089 6.685496 30 H 6.341118 7.129645 6.859300 6.443935 5.973453 31 C 4.421558 5.102471 5.027951 4.797896 4.590935 32 C 3.882679 4.300169 4.605817 4.544082 4.664113 33 C 3.881862 4.788559 4.259953 4.176730 3.724233 34 C 2.544338 2.934353 3.228904 3.506794 3.793955 35 H 4.663468 4.879096 5.438686 5.371278 5.612129 36 C 2.543142 3.506407 2.806683 3.104720 2.801760 37 H 4.662120 5.655817 4.891193 4.790131 4.118460 38 C 1.485599 2.281882 2.278982 2.123155 2.344027 39 H 2.756570 2.828135 3.287991 4.020061 4.468632 40 H 2.755045 3.758223 2.564678 3.426906 3.015377 6 7 8 9 10 6 H 0.000000 7 C 2.135579 0.000000 8 H 2.814424 1.122307 0.000000 9 H 2.205364 1.121679 1.806072 0.000000 10 C 3.295675 1.510558 2.177391 2.134812 0.000000 11 H 3.718345 2.157271 2.579522 3.071467 1.124638 12 H 3.352945 2.158279 3.101447 2.435094 1.121828 13 C 4.546252 2.518116 2.730200 2.781761 1.514965 14 H 4.813261 3.002823 3.382208 2.843832 2.172137 15 H 4.711476 2.595839 2.342182 2.849713 2.174941 16 C 5.761657 3.783349 3.930612 4.230754 2.478883 17 H 6.674860 4.665231 4.754655 4.937004 3.443502 18 H 5.819021 4.079424 4.474252 4.545408 2.592488 19 C 6.127868 4.146613 3.984007 4.866386 3.079712 20 H 5.326965 3.422522 3.131779 4.291554 2.647924 21 H 6.867248 4.801238 4.432679 5.430974 3.916200 22 C 6.977617 5.206128 5.168073 6.025081 4.017349 23 H 7.902791 6.069823 6.061241 6.783494 4.785157 24 H 6.576108 5.019188 5.198498 5.854922 3.740849 25 C 7.565495 5.912565 5.678362 6.858822 4.981008 26 H 7.607876 5.865470 5.426374 6.789497 5.127962 27 H 8.653494 6.996721 6.781480 7.917877 5.989005 28 C 7.205222 5.899546 5.731564 6.955742 5.139797 29 H 8.010939 6.766771 6.478423 7.843258 6.137852 30 H 7.542428 6.371347 6.381974 7.405381 5.473394 31 C 5.908728 4.812641 4.639149 5.918862 4.334687 32 C 5.608490 4.497172 4.030783 5.589808 4.400500 33 C 5.232743 4.555435 4.660718 5.643752 4.132338 34 C 4.473987 3.783336 3.335214 4.847969 4.133688 35 H 6.402224 5.147834 4.499723 6.184362 5.079541 36 C 4.078691 3.841288 3.958914 4.900091 3.897846 37 H 5.786113 5.241724 5.508576 6.274348 4.646246 38 C 3.145847 2.659547 2.587256 3.722483 3.106621 39 H 4.827409 4.398147 3.813654 5.371391 4.999354 40 H 4.205499 4.480906 4.701685 5.449476 4.673843 11 12 13 14 15 11 H 0.000000 12 H 1.804197 0.000000 13 C 2.172517 2.158293 0.000000 14 H 3.066736 2.352872 1.121470 0.000000 15 H 2.728807 3.061569 1.121909 1.806525 0.000000 16 C 2.527515 2.943408 1.511775 2.165549 2.162364 17 H 3.635165 3.805008 2.177805 2.403650 2.628922 18 H 2.498745 2.672053 2.153598 2.606782 3.078643 19 C 2.649413 3.835529 2.471382 3.431264 2.603067 20 H 2.077729 3.591174 2.469539 3.576291 2.410674 21 H 3.634612 4.745172 3.015655 3.865229 2.795688 22 C 3.285331 4.556524 3.726558 4.619124 4.063390 23 H 4.197724 5.211890 4.246707 4.968599 4.623758 24 H 2.908015 4.061964 3.793248 4.629257 4.370094 25 C 4.091676 5.658502 4.854680 5.859876 4.953843 26 H 4.346986 5.968212 4.859034 5.894140 4.700650 27 H 5.117029 6.591767 5.767050 6.705865 5.899974 28 C 4.077682 5.757852 5.447892 6.502902 5.605265 29 H 5.087693 6.815761 6.415917 7.495086 6.449564 30 H 4.385990 5.895249 5.879215 6.859467 6.224173 31 C 3.260533 5.011234 4.951573 6.032855 5.055872 32 C 3.511042 5.279233 4.946085 6.051601 4.754762 33 C 3.056048 4.567182 5.112235 6.094019 5.416023 34 C 3.429006 4.970764 4.976616 5.993574 4.763022 35 H 4.280286 6.045604 5.368940 6.479922 4.998526 36 C 3.046608 4.346669 5.114901 6.029935 5.317701 37 H 3.579895 4.860877 5.649163 6.553387 6.114812 38 C 2.540315 3.782152 4.261280 5.154929 4.265828 39 H 4.413124 5.852273 5.808460 6.789683 5.457971 40 H 3.919109 4.958186 6.004704 6.842885 6.251571 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805708 0.000000 19 C 1.511402 2.174412 2.167342 0.000000 20 H 2.161359 3.041390 2.758395 1.124747 0.000000 21 H 2.166114 2.342614 3.042635 1.121840 1.805973 22 C 2.508609 3.067555 2.539223 1.509053 2.143585 23 H 2.811179 2.976591 2.782612 2.152371 3.074664 24 H 2.696225 3.437071 2.278698 2.166492 2.552280 25 C 3.846711 4.413156 3.996866 2.498246 2.662130 26 H 4.021128 4.513284 4.455275 2.521847 2.531571 27 H 4.595052 4.982061 4.662836 3.348005 3.715194 28 C 4.694720 5.486004 4.663881 3.466407 3.204593 29 H 5.684361 6.415427 5.737900 4.346274 4.048119 30 H 5.024887 5.810205 4.741768 4.017018 3.907884 31 C 4.609122 5.578929 4.634231 3.530047 2.835133 32 C 4.897808 5.835614 5.200885 3.756366 2.809076 33 C 4.954725 6.022390 4.741075 4.237254 3.528651 34 C 5.339358 6.351692 5.626808 4.510900 3.419014 35 H 5.247342 6.054293 5.708423 3.943529 3.094750 36 C 5.383608 6.495672 5.279612 4.852535 3.934652 37 H 5.345624 6.383311 4.915807 4.758614 4.241433 38 C 4.853725 5.928940 4.996360 4.426688 3.382766 39 H 6.278872 7.252298 6.640965 5.428403 4.322951 40 H 6.341209 7.461082 6.148707 5.897675 4.998916 21 22 23 24 25 21 H 0.000000 22 C 2.169364 0.000000 23 H 2.467842 1.121560 0.000000 24 H 3.102429 1.122317 1.807348 0.000000 25 C 2.799117 1.513296 2.159965 2.168268 0.000000 26 H 2.438764 2.171530 2.771330 3.039290 1.122273 27 H 3.481727 2.147349 2.259263 2.763421 1.122458 28 C 4.013772 2.564307 3.406186 2.599831 1.523120 29 H 4.695724 3.488339 4.203142 3.673783 2.133685 30 H 4.702380 2.845886 3.524243 2.511140 2.166241 31 C 4.213619 3.168884 4.231447 3.027913 2.566303 32 C 4.204576 3.877305 4.951237 4.006996 3.228526 33 C 5.123797 3.899291 4.947837 3.364269 3.677604 34 C 5.044381 4.904296 6.015385 4.863078 4.551068 35 H 4.106683 4.117598 5.090155 4.505545 3.238374 36 C 5.707304 4.919452 6.013789 4.440975 4.826205 37 H 5.716684 4.156376 5.084758 3.401519 4.026045 38 C 5.162541 4.937351 6.033745 4.668255 5.007080 39 H 5.837253 5.884067 6.980506 5.911570 5.412698 40 H 6.776284 5.904873 6.978013 5.330783 5.795137 26 27 28 29 30 26 H 0.000000 27 H 1.802454 0.000000 28 C 2.169315 2.138352 0.000000 29 H 2.444342 2.396851 1.124791 0.000000 30 H 3.095447 2.438359 1.123947 1.797971 0.000000 31 C 2.857594 3.480260 1.483554 2.116854 2.144108 32 C 3.009137 4.214421 2.535558 2.809502 3.442770 33 C 4.149709 4.539087 2.535218 3.230183 2.637460 34 C 4.356776 5.591348 3.826993 4.181107 4.558456 35 H 2.685569 4.119328 2.832737 2.803919 3.894773 36 C 5.075990 5.799009 3.827127 4.426343 4.088610 37 H 4.719108 4.713082 2.832516 3.542216 2.478690 38 C 5.009839 6.092589 4.374179 5.012550 4.883474 39 H 5.083672 6.413948 4.672605 4.834389 5.449638 40 H 6.092443 6.713243 4.672659 5.184461 4.790034 31 32 33 34 35 31 C 0.000000 32 C 1.394866 0.000000 33 C 1.394510 2.325610 0.000000 34 C 2.420777 1.466055 2.577002 0.000000 35 H 2.181715 1.073837 3.335324 2.215210 0.000000 36 C 2.420831 2.576853 1.466527 1.930911 3.631330 37 H 2.181472 3.335361 1.073830 3.631432 4.287646 38 C 2.947400 2.536479 2.536179 1.454171 3.438447 39 H 3.332326 2.203507 3.510129 1.077101 2.593972 40 H 3.332339 3.509952 2.204069 2.712569 4.526560 36 37 38 39 40 36 C 0.000000 37 H 2.215531 0.000000 38 C 1.453766 3.438023 0.000000 39 H 2.712242 4.526646 2.198926 0.000000 40 H 1.077117 2.594307 2.198698 3.209354 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): 0.6362243 0.4964629 0.3155678 Leave Link 202 at Thu Nov 12 15:34:05 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 Thu Nov 12 15:34:05 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= 550.948655505 ECS= 6.491366866 EG= 0.741754714 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.181777085 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 645.6216285932 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 Thu Nov 12 15:34:05 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 Thu Nov 12 15:34:05 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:34:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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 Thu Nov 12 15:34:06 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= 0.152319955498570 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.152319955498570 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 2.05D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.20D-05 MaxDP=4.45D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.152312307131865 Delta-E= -0.000007648367 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.152312307131865 IErMin= 2 ErrMin= 8.77D-05 ErrMax= 8.77D-05 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D+00 0.155D+01 Coeff: -0.552D+00 0.155D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=3.02D-04 DE=-7.65D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.152310464838251 Delta-E= -0.000001842294 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.152310464838251 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D+00-0.748D+00 0.152D+01 Coeff: 0.226D+00-0.748D+00 0.152D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=9.45D-05 DE=-1.84D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.152310339620271 Delta-E= -0.000000125218 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.152310339620271 IErMin= 4 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-01 0.312D+00-0.792D+00 0.157D+01 Coeff: -0.903D-01 0.312D+00-0.792D+00 0.157D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=5.07D-05 DE=-1.25D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.152310310768939 Delta-E= -0.000000028851 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.152310310768939 IErMin= 5 ErrMin= 3.40D-06 ErrMax= 3.40D-06 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-02-0.207D-01 0.963D-01-0.674D+00 0.159D+01 Coeff: 0.543D-02-0.207D-01 0.963D-01-0.674D+00 0.159D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=4.78D-05 DE=-2.89D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.152310292686934 Delta-E= -0.000000018082 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.152310292686934 IErMin= 6 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 8.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.499D-01 0.120D+00-0.154D+00-0.755D+00 0.182D+01 Coeff: 0.147D-01-0.499D-01 0.120D+00-0.154D+00-0.755D+00 0.182D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=5.60D-05 DE=-1.81D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.152310277655602 Delta-E= -0.000000015031 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.152310277655602 IErMin= 7 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.108D-01 0.268D-01 0.131D-02-0.247D+00-0.432D+00 Coeff-Com: 0.166D+01 Coeff: 0.308D-02-0.108D-01 0.268D-01 0.131D-02-0.247D+00-0.432D+00 Coeff: 0.166D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=5.53D-05 DE=-1.50D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.152310268079873 Delta-E= -0.000000009576 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.152310268079873 IErMin= 8 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.832D-02 0.206D-01-0.363D-01 0.303D-01-0.222D+00 Coeff-Com: -0.856D-01 0.130D+01 Coeff: 0.235D-02-0.832D-02 0.206D-01-0.363D-01 0.303D-01-0.222D+00 Coeff: -0.856D-01 0.130D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.37D-05 DE=-9.58D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.152310264505559 Delta-E= -0.000000003574 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.152310264505559 IErMin= 9 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.543D-02-0.102D-01 0.103D-01-0.290D-01 0.116D+00 Coeff-Com: -0.434D+00-0.276D-02 0.135D+01 Coeff: -0.158D-02 0.543D-02-0.102D-01 0.103D-01-0.290D-01 0.116D+00 Coeff: -0.434D+00-0.276D-02 0.135D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.84D-05 DE=-3.57D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.152310263109257 Delta-E= -0.000000001396 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.152310263109257 IErMin=10 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.565D-03-0.175D-02-0.254D-02 0.856D-02 0.655D-01 Coeff-Com: -0.360D-01-0.356D+00 0.216D+00 0.110D+01 Coeff: -0.158D-03 0.565D-03-0.175D-02-0.254D-02 0.856D-02 0.655D-01 Coeff: -0.360D-01-0.356D+00 0.216D+00 0.110D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=8.60D-06 DE=-1.40D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.152310262862898 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.152310262862898 IErMin=11 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-04 0.212D-03 0.149D-03-0.323D-02 0.140D-04 0.933D-02 Coeff-Com: -0.160D-01 0.410D-01-0.148D+00-0.132D+00 0.125D+01 Coeff: -0.873D-04 0.212D-03 0.149D-03-0.323D-02 0.140D-04 0.933D-02 Coeff: -0.160D-01 0.410D-01-0.148D+00-0.132D+00 0.125D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=4.85D-06 DE=-2.46D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.152310262833680 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.152310262833680 IErMin=12 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 3.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.567D-03-0.109D-02-0.382D-03 0.361D-02 0.451D-02 Coeff-Com: 0.523D-04-0.994D-02-0.153D-01-0.649D-01 0.969D-01 0.986D+00 Coeff: -0.167D-03 0.567D-03-0.109D-02-0.382D-03 0.361D-02 0.451D-02 Coeff: 0.523D-04-0.994D-02-0.153D-01-0.649D-01 0.969D-01 0.986D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.09D-07 DE=-2.92D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.152310262830838 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.152310262830838 IErMin=13 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 4.22D-14 BMatP= 6.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-04-0.126D-03 0.301D-03-0.283D-03-0.126D-02 0.151D-03 Coeff-Com: 0.145D-02 0.148D-02 0.756D-02 0.151D-01-0.675D-01-0.241D+00 Coeff-Com: 0.128D+01 Coeff: 0.360D-04-0.126D-03 0.301D-03-0.283D-03-0.126D-02 0.151D-03 Coeff: 0.145D-02 0.148D-02 0.756D-02 0.151D-01-0.675D-01-0.241D+00 Coeff: 0.128D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.22D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.152310262827996 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.02D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.152310262827996 IErMin=14 ErrMin= 5.02D-09 ErrMax= 5.02D-09 EMaxC= 1.00D-01 BMatC= 4.41D-15 BMatP= 4.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-05-0.116D-04 0.254D-04-0.220D-03 0.707D-03 0.206D-03 Coeff-Com: -0.376D-03-0.108D-02-0.256D-02-0.673D-02 0.229D-01 0.113D+00 Coeff-Com: -0.746D+00 0.162D+01 Coeff: 0.413D-05-0.116D-04 0.254D-04-0.220D-03 0.707D-03 0.206D-03 Coeff: -0.376D-03-0.108D-02-0.256D-02-0.673D-02 0.229D-01 0.113D+00 Coeff: -0.746D+00 0.162D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=6.37D-08 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.84D-09 MaxDP=6.37D-08 DE=-2.84D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.152310262828 A.U. after 15 cycles Convg = 0.4837D-08 -V/T = 1.0011 KE=-1.434835963393D+02 PE=-1.088412565539D+03 EE= 5.864268435481D+02 Leave Link 502 at Thu Nov 12 15:34:06 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 Thu Nov 12 15:34:06 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 15:34:06 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8082392700 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 Thu Nov 12 15:34:06 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.730D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Nov 12 15:34:07 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:34:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.907640774506 Leave Link 401 at Thu Nov 12 15:34:08 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 Thu Nov 12 15:34:09 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 -0.000001 CU -0.000001 UV -0.000001 TOTAL -230.570227 ITN= 1 MaxIt= 64 E= -230.5702233966 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702169049 DE= 6.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702109877 DE= 5.92D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702077402 DE= 3.25D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702057790 DE= 1.96D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702046231 DE= 1.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702039306 DE= 6.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702035175 DE= 4.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702032704 DE= 2.47D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702031228 DE= 1.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702030347 DE= 8.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702029822 DE= 5.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702029510 DE= 3.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702029325 DE= 1.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702029215 DE= 1.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5702029152 DE= 6.38D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5704408831 ( 4) 0.7206810 ( 1)-0.4894463 ( 6)-0.2009689 ( 20) 0.1643446 ( 3) 0.1420306 ( 2)-0.1294674 ( 47)-0.1218650 ( 13) 0.0951517 ( 9) 0.0871488 ( 24)-0.0866157 ( 5)-0.0859426 ( 37) 0.0816348 ( 31) 0.0809421 ( 22) 0.0808355 ( 58) 0.0665135 ( 21) 0.0638820 ( 137)-0.0633459 ( 7)-0.0623190 ( 64)-0.0620531 ( 113)-0.0598464 ( 71) 0.0552499 ( 70) 0.0535991 ( 36)-0.0489280 ( 106) 0.0462200 ( 17)-0.0428113 ( 76) 0.0426503 ( 30)-0.0399910 ( 19) 0.0388789 ( 69) 0.0384475 ( 101) 0.0377657 ( 43)-0.0364511 ( 45)-0.0357012 ( 26)-0.0330369 ( 41) 0.0313627 ( 73) 0.0297909 ( 99)-0.0290770 ( 23)-0.0287377 ( 32)-0.0263028 ( 107) 0.0261583 ( 28)-0.0257123 ( 39) 0.0246695 ( 67)-0.0243139 ( 66) 0.0238051 ( 57)-0.0229072 ( 78) 0.0221989 ( 105) 0.0214437 ( 154) 0.0213737 ( 166)-0.0209240 ( 42) 0.0205068 ( 33) 0.0202177 ( ( 2) EIGENVALUE -230.5702029115 ( 1) 0.7041519 ( 4) 0.5007416 ( 3)-0.2046763 ( 2) 0.1867830 ( 6)-0.1394102 ( 13)-0.1377815 ( 9)-0.1257770 ( 31)-0.1166446 ( 20) 0.1141010 ( 64) 0.0893653 ( 47)-0.0845883 ( 36) 0.0706825 ( 17) 0.0619479 ( 24)-0.0600829 ( 5)-0.0592975 ( 30) 0.0577962 ( 37) 0.0567592 ( 22) 0.0560757 ( 69)-0.0553693 ( 101)-0.0543253 ( 43) 0.0524745 ( 58) 0.0462138 ( 41)-0.0452914 ( 21) 0.0442393 ( 137)-0.0440133 ( 7)-0.0431819 ( 73)-0.0428135 ( 113)-0.0415848 ( 23) 0.0414979 ( 71) 0.0384073 ( 70) 0.0372548 ( 67) 0.0350166 ( 57) 0.0330566 ( 106) 0.0321260 ( 78)-0.0320001 ( 105)-0.0309035 ( 42)-0.0296818 ( 76) 0.0296284 ( 33)-0.0290742 ( 48)-0.0284165 ( 62) 0.0277424 ( 19) 0.0269673 ( 38) 0.0255113 ( 45)-0.0247114 ( 84)-0.0246948 ( 60)-0.0242887 ( 26)-0.0229007 ( 50) 0.0224059 ( 85) 0.0205315 ( 14)-0.0202126 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193195D+01 2 -0.578535D-02 0.155742D+01 3 0.833619D-03 0.221044D+00 0.177137D+01 4 -0.236973D-01 -0.958717D+00 0.146668D+00 0.513339D+00 5 -0.438287D-01 0.125605D+00 -0.297959D+00 -0.139903D+00 0.147069D+00 6 -0.210664D-03 0.935810D-01 0.241530D-01 -0.117247D-01 0.215674D-02 6 6 0.788521D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192515D+01 2 0.578528D-02 0.125632D+01 3 -0.833593D-03 -0.221044D+00 0.180361D+01 4 0.236972D-01 0.958717D+00 -0.146668D+00 0.785943D+00 5 0.438287D-01 -0.125605D+00 0.297959D+00 0.139903D+00 0.142592D+00 6 0.210687D-03 -0.935810D-01 -0.241531D-01 0.117247D-01 -0.215667D-02 6 6 0.863825D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192855D+01 2 -0.356752D-07 0.140687D+01 3 0.130810D-07 0.127126D-07 0.178749D+01 4 -0.235274D-07 0.159848D-06 -0.422316D-08 0.649641D+00 5 0.121046D-07 0.166340D-07 -0.831980D-07 -0.212454D-07 0.144830D+00 6 0.114447D-07 -0.711010D-08 -0.169790D-07 0.925568D-08 0.375327D-07 6 6 0.826173D-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 Thu Nov 12 15:39:18 2009, MaxMem= 104857600 cpu: 308.2 (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 Thu Nov 12 15:39:18 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 Thu Nov 12 15:39:18 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= -0.0002380 Derivative Coupling -0.0012328815 0.0007608746 -0.0000491967 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000255376 0.0003739980 0.0001170066 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0080027609 0.0176684636 -0.0044507946 -0.0274897675 -0.0168399363 -0.0108403457 0.0043247823 -0.0102948651 0.0015889108 0.0582423249 -0.0334485793 -0.0118441124 -0.0040030390 -0.0019045609 0.0069367629 -0.0022070287 0.0366941548 -0.0201229877 -0.0022685532 -0.0010951443 0.0011202650 -0.0208160820 0.0018266297 0.0541943425 0.0049232422 -0.0052533611 -0.0115128858 -0.0014957743 0.0115123263 -0.0051369650 Unscaled Gradient Difference -0.0013259360 0.0056237314 0.0013667749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007444128 0.0017389696 0.0003314918 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0307554253 0.0886440843 0.0247446934 -0.0548369594 -0.0671278452 -0.0422955182 0.1108496037 -0.0201817845 0.0265232004 0.0784460994 -0.0162006070 0.0702792752 -0.0022326563 -0.0012610400 0.0125041983 -0.0757856953 -0.1093457876 -0.0722778091 0.0051098463 0.0084848192 -0.0174871586 -0.0233160547 0.1064227552 -0.0178034061 -0.0046746432 0.0097691886 0.0011719789 -0.0007337665 -0.0065664838 0.0129422792 Gradient of iOther State 0.0014930319 -0.0024530692 -0.0004547688 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002394963 -0.0008983834 -0.0002073806 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0170402335 -0.0450568762 -0.0050687252 0.0411895011 0.0368665433 0.0234796643 -0.0419258467 0.0153821522 -0.0104978704 -0.0741184711 0.0327295588 -0.0148852492 0.0039948219 0.0019711610 -0.0099604912 0.0282257327 0.0083809608 0.0412483522 0.0000077671 -0.0021036901 0.0052221700 0.0247244740 -0.0386628434 -0.0373635544 -0.0023181952 0.0008154694 0.0088765551 0.0014474545 -0.0069709833 -0.0003887018 Gradient of iVec State. 0.0001670958 0.0031706622 0.0009120061 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005049165 0.0008405862 0.0001241111 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0137151917 0.0435872080 0.0196759682 -0.0136474583 -0.0302613018 -0.0188158539 0.0689237570 -0.0047996323 0.0160253300 0.0043276283 0.0165289518 0.0553940260 0.0017621656 0.0007101210 0.0025437071 -0.0475599626 -0.1009648267 -0.0310294569 0.0051176134 0.0063811291 -0.0122649886 0.0014084193 0.0677599118 -0.0551669605 -0.0069928384 0.0105846580 0.0100485341 0.0007136880 -0.0135374671 0.0125535774 The angle between DerCp and UGrDif has cos= 0.227 and it is: 1.342 rad or : 76.90 degrees. The length**2 of DerCp is:0.0119 and GrDif is:0.0795 But the length of DerCp is:0.1090 and GrDif is:0.2820 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1090) and UGrDif(L=0.2820) is 76.90 degs Angle of Force (L=0.1850) and UGrDif(L=0.2820) is 27.52 degs Angle of Force (L=0.1850) and DerCp (L=0.1090) is 104.42 degs Projected Gradient of iVec State. 0.0000397188 0.0001146515 -0.0000191492 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000012245 0.0000072574 0.0000020501 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000942642 -0.0000154516 -0.0000474700 -0.0000022433 -0.0000270199 0.0000489173 0.0000964597 0.0000791976 0.0000028707 0.0000334578 0.0001753394 0.0000174110 -0.0000033375 -0.0000001958 -0.0000297684 0.0000993430 -0.0001040012 -0.0000782047 -0.0000414493 -0.0000350280 0.0000436895 -0.0001363408 -0.0001903763 0.0000651830 0.0000189893 -0.0000160842 0.0000177870 -0.0000115579 0.0000117111 -0.0000233164 Projected Ivec Gradient: RMS= 0.00004 MAX= 0.00019 Leave Link 1003 at Thu Nov 12 15:40:39 2009, MaxMem= 104857600 cpu: 80.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.100964827 RMS 0.016886862 Leave Link 716 at Thu Nov 12 15:40:39 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 Thu Nov 12 15:40:40 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= 86.451094058 ECS= 2.212042344 EG= 0.230244206 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.893380607 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 120.1778024422 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 Thu Nov 12 15:40:42 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 Thu Nov 12 15:40:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:40:43 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Nov 12 15:40:43 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= 0.213630655895699 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213630655895699 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.44D-05 MaxDP=3.93D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213626101866851 Delta-E= -0.000004554029 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213626101866851 IErMin= 2 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D+00 0.162D+01 Coeff: -0.615D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=3.14D-04 DE=-4.55D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213624804068360 Delta-E= -0.000001297798 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213624804068360 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D+00-0.911D+00 0.161D+01 Coeff: 0.301D+00-0.911D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=9.85D-05 DE=-1.30D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213624694417931 Delta-E= -0.000000109650 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213624694417931 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D+00 0.662D+00-0.133D+01 0.188D+01 Coeff: -0.213D+00 0.662D+00-0.133D+01 0.188D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=6.03D-05 DE=-1.10D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213624658968058 Delta-E= -0.000000035450 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213624658968058 IErMin= 5 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00-0.433D+00 0.924D+00-0.182D+01 0.219D+01 Coeff: 0.138D+00-0.433D+00 0.924D+00-0.182D+01 0.219D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.42D-05 DE=-3.54D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213624632275028 Delta-E= -0.000000026693 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213624632275028 IErMin= 6 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 8.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.124D+00-0.281D+00 0.882D+00-0.266D+01 0.297D+01 Coeff: -0.397D-01 0.124D+00-0.281D+00 0.882D+00-0.266D+01 0.297D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.17D-04 DE=-2.67D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213624607811340 Delta-E= -0.000000024464 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213624607811340 IErMin= 7 ErrMin= 9.44D-07 ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-01-0.612D-01 0.125D+00-0.264D+00 0.886D+00-0.151D+01 Coeff-Com: 0.180D+01 Coeff: 0.195D-01-0.612D-01 0.125D+00-0.264D+00 0.886D+00-0.151D+01 Coeff: 0.180D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.56D-06 MaxDP=5.21D-05 DE=-2.45D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213624603550102 Delta-E= -0.000000004261 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213624603550102 IErMin= 8 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.450D-01-0.853D-01 0.126D+00-0.178D+00 0.233D+00 Coeff-Com: -0.633D+00 0.151D+01 Coeff: -0.147D-01 0.450D-01-0.853D-01 0.126D+00-0.178D+00 0.233D+00 Coeff: -0.633D+00 0.151D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=1.76D-05 DE=-4.26D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213624603098666 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213624603098666 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.396D-02 0.677D-02-0.876D-02 0.274D-01-0.504D-01 Coeff-Com: 0.133D+00-0.504D+00 0.140D+01 Coeff: 0.127D-02-0.396D-02 0.677D-02-0.876D-02 0.274D-01-0.504D-01 Coeff: 0.133D+00-0.504D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=3.35D-06 DE=-4.51D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213624603073626 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213624603073626 IErMin=10 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.574D-02-0.112D-01 0.171D-01-0.189D-01 0.172D-01 Coeff-Com: -0.391D-01 0.145D+00-0.549D+00 0.143D+01 Coeff: -0.185D-02 0.574D-02-0.112D-01 0.171D-01-0.189D-01 0.172D-01 Coeff: -0.391D-01 0.145D+00-0.549D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=5.83D-07 DE=-2.50D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213624603071622 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213624603071622 IErMin=11 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.154D-02 0.301D-02-0.500D-02 0.823D-02-0.990D-02 Coeff-Com: 0.191D-01-0.673D-01 0.254D+00-0.893D+00 0.169D+01 Coeff: 0.496D-03-0.154D-02 0.301D-02-0.500D-02 0.823D-02-0.990D-02 Coeff: 0.191D-01-0.673D-01 0.254D+00-0.893D+00 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=2.31D-07 DE=-2.00D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213624603071395 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.89D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213624603071395 IErMin=12 ErrMin= 4.89D-09 ErrMax= 4.89D-09 EMaxC= 1.00D-01 BMatC= 1.99D-15 BMatP= 2.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-03 0.108D-02-0.213D-02 0.350D-02-0.474D-02 0.464D-02 Coeff-Com: -0.831D-02 0.313D-01-0.121D+00 0.440D+00-0.104D+01 0.169D+01 Coeff: -0.349D-03 0.108D-02-0.213D-02 0.350D-02-0.474D-02 0.464D-02 Coeff: -0.831D-02 0.313D-01-0.121D+00 0.440D+00-0.104D+01 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=6.84D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213624603071395 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.13D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.213624603071395 IErMin=13 ErrMin= 1.13D-09 ErrMax= 1.13D-09 EMaxC= 1.00D-01 BMatC= 1.29D-16 BMatP= 1.99D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.455D-03 0.895D-03-0.146D-02 0.180D-02-0.164D-02 Coeff-Com: 0.327D-02-0.131D-01 0.522D-01-0.191D+00 0.471D+00-0.948D+00 Coeff-Com: 0.163D+01 Coeff: 0.146D-03-0.455D-03 0.895D-03-0.146D-02 0.180D-02-0.164D-02 Coeff: 0.327D-02-0.131D-01 0.522D-01-0.191D+00 0.471D+00-0.948D+00 Coeff: 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.63D-09 MaxDP=1.54D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.63D-09 MaxDP=1.54D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213624603071 A.U. after 14 cycles Convg = 0.2631D-08 -V/T = 1.0043 KE=-4.945181642213D+01 PE=-1.700221016593D+02 EE= 9.950974024228D+01 Leave Link 502 at Thu Nov 12 15:40:43 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 Thu Nov 12 15:40:43 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213624603071 ONIOM: gridpoint 2 method: high system: model energy: -230.570202911475 ONIOM: gridpoint 3 method: low system: real energy: 0.152310262828 ONIOM: extrapolated energy = -230.631517251718 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=0.1091) and UGrDif(L=0.2827) is 76.80 degs Angle of Force (L=0.1853) and UGrDif(L=0.2827) is 27.48 degs Angle of Force (L=0.1853) and DerCp (L=0.1091) is 104.27 degs Conical Intersection: SCoef= 0.00168336 EDif= -0.00023797 (' Scaled Projected Gradient of iVec State. ') 0.0000271213 0.0000897094 -0.0000122404 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000032 0.0000073361 0.0000018831 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001452318 0.0001339145 -0.0000064213 -0.0000939427 -0.0001382270 -0.0000211658 0.0002786382 0.0000454382 0.0000464954 0.0001658133 0.0001466735 0.0001320062 -0.0000072504 -0.0000023837 -0.0000088170 -0.0000251622 -0.0002811612 -0.0001980673 -0.0000332049 -0.0000211721 0.0000150619 -0.0001655530 0.0000186004 0.0000346678 0.0000116241 -0.0000003792 0.0000189944 -0.0000128551 0.0000016510 -0.0000023969 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:40:43 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 -0.000027121 -0.000089709 0.000012240 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 -0.000000003 -0.000007336 -0.000001883 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000145232 -0.000133915 0.000006421 32 6 0.000093943 0.000138227 0.000021166 33 6 -0.000278638 -0.000045438 -0.000046495 34 6 -0.000165813 -0.000146673 -0.000132006 35 1 0.000007250 0.000002384 0.000008817 36 6 0.000025162 0.000281161 0.000198067 37 1 0.000033205 0.000021172 -0.000015062 38 6 0.000165553 -0.000018600 -0.000034668 39 1 -0.000011624 0.000000379 -0.000018994 40 1 0.000012855 -0.000001651 0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281161 RMS 0.000055916 Leave Link 716 at Thu Nov 12 15:40:43 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204043 RMS 0.000027722 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00318 0.00476 0.00521 0.00528 0.00541 Eigenvalues --- 0.00711 0.00878 0.01080 0.01151 0.01384 Eigenvalues --- 0.01764 0.01812 0.01881 0.02016 0.02330 Eigenvalues --- 0.02693 0.02712 0.03296 0.03479 0.03603 Eigenvalues --- 0.03709 0.03786 0.04138 0.04245 0.04539 Eigenvalues --- 0.04831 0.04844 0.04955 0.04967 0.04996 Eigenvalues --- 0.05023 0.05128 0.05241 0.05581 0.06211 Eigenvalues --- 0.06693 0.06861 0.07486 0.07925 0.07969 Eigenvalues --- 0.08210 0.08227 0.08359 0.08408 0.08420 Eigenvalues --- 0.08808 0.08919 0.09665 0.09924 0.10189 Eigenvalues --- 0.11917 0.11995 0.12038 0.12162 0.12251 Eigenvalues --- 0.12396 0.12641 0.12882 0.14158 0.14736 Eigenvalues --- 0.15823 0.15985 0.16035 0.16327 0.18604 Eigenvalues --- 0.20573 0.21188 0.21816 0.21889 0.21922 Eigenvalues --- 0.21954 0.24029 0.24598 0.27342 0.29771 Eigenvalues --- 0.29834 0.29905 0.30345 0.30380 0.30577 Eigenvalues --- 0.30643 0.30656 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34813 0.34978 Eigenvalues --- 0.36486 0.36502 0.36533 0.37033 0.40123 Eigenvalues --- 0.42666 0.48615 0.51991 0.603281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063612 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12371 0.00000 0.00000 0.00000 0.00000 2.12371 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88063 0.00000 0.00000 0.00001 0.00001 2.88064 R4 2.80738 0.00003 0.00000 0.00028 0.00028 2.80766 R5 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86803 0.00000 0.00000 0.00000 0.00000 2.86804 R8 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 R9 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 R10 2.85454 0.00000 0.00000 0.00003 0.00003 2.85457 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.86287 0.00000 0.00000 0.00000 0.00000 2.86287 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 R16 2.85684 0.00000 0.00000 0.00004 0.00004 2.85688 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85614 0.00000 0.00000 0.00002 0.00002 2.85616 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85170 0.00000 0.00000 0.00004 0.00004 2.85174 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 R25 2.85972 0.00000 0.00000 0.00002 0.00002 2.85974 R26 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87828 0.00000 0.00000 0.00000 0.00000 2.87828 R29 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 R30 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 R31 2.80351 0.00000 0.00000 -0.00001 -0.00001 2.80350 R32 2.63591 -0.00005 0.00000 -0.00017 -0.00017 2.63574 R33 2.63524 0.00017 0.00000 0.00030 0.00030 2.63554 R34 2.77044 0.00012 0.00000 0.00021 0.00021 2.77065 R35 2.02926 0.00000 0.00000 0.00002 0.00002 2.02928 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A14 1.88938 0.00000 0.00000 0.00007 0.00007 1.88946 A15 1.96669 0.00001 0.00000 -0.00004 -0.00004 1.96664 A16 1.87085 0.00000 0.00000 0.00000 0.00000 1.87084 A17 1.93245 -0.00001 0.00000 -0.00006 -0.00006 1.93239 A18 1.87575 0.00000 0.00000 0.00009 0.00009 1.87584 A19 1.90273 0.00000 0.00000 -0.00002 -0.00002 1.90272 A20 1.90693 0.00001 0.00000 0.00001 0.00001 1.90694 A21 1.96645 -0.00001 0.00000 0.00000 0.00000 1.96646 A22 1.86505 0.00000 0.00000 0.00001 0.00001 1.86505 A23 1.91813 0.00000 0.00000 -0.00003 -0.00003 1.91809 A24 1.90178 0.00000 0.00000 0.00003 0.00003 1.90181 A25 1.92086 0.00000 0.00000 -0.00003 -0.00003 1.92083 A26 1.92423 0.00000 0.00000 -0.00001 -0.00001 1.92422 A27 1.91931 0.00000 0.00000 0.00009 0.00009 1.91940 A28 1.87226 0.00000 0.00000 -0.00002 -0.00002 1.87224 A29 1.91570 0.00000 0.00000 -0.00003 -0.00003 1.91567 A30 1.91093 0.00000 0.00000 -0.00001 -0.00001 1.91092 A31 1.93241 0.00000 0.00000 -0.00008 -0.00008 1.93232 A32 1.89922 0.00000 0.00000 0.00002 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0.00000 0.00000 -0.00040 -0.00040 -0.99269 D86 0.99850 0.00000 0.00000 -0.00030 -0.00030 0.99820 D87 -3.09553 0.00000 0.00000 -0.00041 -0.00041 -3.09594 D88 1.08881 -0.00001 0.00000 -0.00016 -0.00016 1.08865 D89 -2.11873 0.00001 0.00000 0.00006 0.00006 -2.11867 D90 -1.00242 -0.00001 0.00000 -0.00015 -0.00015 -1.00258 D91 2.07322 0.00001 0.00000 0.00007 0.00007 2.07328 D92 -3.01352 -0.00001 0.00000 -0.00027 -0.00026 -3.01379 D93 0.06211 0.00001 0.00000 -0.00004 -0.00004 0.06207 D94 -3.07930 0.00001 0.00000 0.00010 0.00010 -3.07920 D95 0.12985 0.00000 0.00000 -0.00015 -0.00015 0.12970 D96 0.12205 -0.00001 0.00000 -0.00011 -0.00011 0.12194 D97 -2.95200 -0.00001 0.00000 -0.00035 -0.00035 -2.95234 D98 3.07993 0.00001 0.00000 -0.00032 -0.00032 3.07961 D99 -0.13060 0.00003 0.00000 0.00140 0.00140 -0.12920 D100 -0.12141 0.00002 0.00000 -0.00012 -0.00012 -0.12153 D101 2.95124 0.00005 0.00000 0.00160 0.00160 2.95284 D102 0.72953 -0.00002 0.00000 -0.00006 -0.00006 0.72947 D103 -2.50689 -0.00001 0.00000 0.00044 0.00044 -2.50645 D104 -2.47740 -0.00002 0.00000 0.00016 0.00017 -2.47723 D105 0.56937 0.00000 0.00000 0.00066 0.00066 0.57003 D106 -0.73120 0.00006 0.00000 0.00074 0.00074 -0.73046 D107 2.50643 0.00002 0.00000 -0.00064 -0.00064 2.50579 D108 2.47706 0.00003 0.00000 -0.00091 -0.00091 2.47615 D109 -0.56850 -0.00001 0.00000 -0.00229 -0.00229 -0.57079 D110 2.92904 0.00001 0.00000 0.00082 0.00082 2.92985 D111 -1.24939 0.00003 0.00000 0.00026 0.00026 -1.24914 D112 -0.11719 -0.00001 0.00000 0.00030 0.00030 -0.11689 D113 1.98756 0.00001 0.00000 -0.00026 -0.00026 1.98730 D114 -2.92732 -0.00008 0.00000 -0.00196 -0.00196 -2.92929 D115 1.25000 0.00001 0.00000 -0.00054 -0.00054 1.24945 D116 0.11769 -0.00004 0.00000 -0.00058 -0.00058 0.11710 D117 -1.98818 0.00005 0.00000 0.00084 0.00084 -1.98734 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002859 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-4.359321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 12 15:40:45 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 -0.476473 1.444409 1.590165 2 1 0 -0.600210 0.483758 1.020241 3 1 0 -1.497485 1.706630 1.982442 4 6 0 -0.068786 2.541373 0.613356 5 1 0 -0.035810 3.534129 1.135862 6 1 0 -0.899298 2.602128 -0.139345 7 6 0 1.214423 2.297458 -0.159490 8 1 0 1.559889 1.239292 -0.016271 9 1 0 0.997379 2.430367 -1.251914 10 6 0 2.309342 3.271350 0.207284 11 1 0 2.457295 3.253631 1.322007 12 1 0 1.985011 4.311118 -0.061397 13 6 0 3.618816 2.967999 -0.491557 14 1 0 3.638207 3.456355 -1.500927 15 1 0 3.725379 1.863042 -0.654026 16 6 0 4.776773 3.469326 0.341112 17 1 0 5.706697 3.550131 -0.280542 18 1 0 4.535629 4.499858 0.713018 19 6 0 5.002204 2.539599 1.511224 20 1 0 4.050076 1.982996 1.731911 21 1 0 5.776064 1.772690 1.243796 22 6 0 5.411770 3.280132 2.760695 23 1 0 6.427821 3.727616 2.601647 24 1 0 4.700832 4.126537 2.955023 25 6 0 5.454936 2.360302 3.961591 26 1 0 5.581311 1.296378 3.627537 27 1 0 6.361960 2.619913 4.569721 28 6 0 4.254973 2.454081 4.894969 29 1 0 4.463972 1.756459 5.752172 30 1 0 4.215567 3.487625 5.334848 31 6 0 2.929819 2.094476 4.333216 32 6 0 2.618210 0.823556 3.850457 33 6 0 1.844262 2.969537 4.302660 34 6 0 1.284223 0.680490 3.259138 35 1 0 3.267109 -0.026345 3.949193 36 6 0 0.641024 2.462650 3.635100 37 1 0 1.840243 3.930231 4.782458 38 6 0 0.744578 1.715600 2.391996 39 1 0 0.740121 -0.238202 3.400875 40 1 0 -0.328318 2.722978 4.025902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123821 0.000000 3 H 1.124769 1.796204 0.000000 4 C 1.524367 2.163734 2.147643 0.000000 5 H 2.183461 3.104300 2.488562 1.122348 0.000000 6 H 2.123746 2.433430 2.379438 1.122497 1.800108 7 C 2.578394 2.823857 3.505909 1.517699 2.184119 8 H 2.601822 2.512214 3.682498 2.178170 3.023234 9 H 3.349891 3.391794 4.148397 2.151340 2.826172 10 C 3.607054 4.110604 4.482350 2.520566 2.535952 11 H 3.457193 4.136616 4.297635 2.718562 2.515731 12 H 4.123661 4.743627 4.805040 2.793809 2.474037 13 C 4.840071 5.124175 5.821362 3.873145 4.040457 14 H 5.525700 5.758194 6.447536 4.364537 4.522953 15 H 4.781966 4.839041 5.852669 4.057348 4.488070 16 C 5.766890 6.187632 6.720668 4.941119 4.878195 17 H 6.794498 7.132444 7.773019 5.930670 5.914630 18 H 5.935177 6.526890 6.768457 5.004621 4.691427 19 C 5.587627 5.987871 6.569767 5.149866 5.148940 20 H 4.560682 4.937546 5.560088 4.304414 4.410868 21 H 6.270722 6.509086 7.311256 5.928794 6.073895 22 C 6.277852 6.855129 7.128772 5.932396 5.690406 23 H 7.342030 7.900423 8.202333 6.896838 6.630572 24 H 5.988417 6.716715 6.724655 5.544854 5.108432 25 C 6.453227 6.988402 7.258132 6.461809 6.285771 26 H 6.392929 6.757925 7.279010 6.523718 6.539727 27 H 7.551406 8.101468 8.324600 7.550728 7.318377 28 C 5.858989 6.516786 6.490938 6.085617 5.805878 29 H 6.467432 7.046764 7.053532 6.897059 6.687187 30 H 6.341342 7.129569 6.859266 6.445429 5.975605 31 C 4.421509 5.102090 5.027681 4.798824 4.592454 32 C 3.882196 4.299281 4.605241 4.544191 4.664767 33 C 3.881940 4.788404 4.259767 4.177804 3.725862 34 C 2.543442 2.932994 3.228129 3.506235 3.793949 35 H 4.662889 4.878025 5.438075 5.371143 5.612582 36 C 2.543104 3.506303 2.806433 3.104991 2.802207 37 H 4.662320 5.655817 4.891310 4.791110 4.119968 38 C 1.485747 2.282017 2.279180 2.122975 2.343912 39 H 2.754987 2.825798 3.286519 4.018785 4.467979 40 H 2.754906 3.757929 2.564302 3.427217 3.015934 6 7 8 9 10 6 H 0.000000 7 C 2.135661 0.000000 8 H 2.814262 1.122307 0.000000 9 H 2.205606 1.121679 1.806070 0.000000 10 C 3.295965 1.510575 2.177365 2.134891 0.000000 11 H 3.718430 2.157273 2.579512 3.071512 1.124638 12 H 3.353500 2.158299 3.101432 2.435153 1.121828 13 C 4.546567 2.518134 2.730111 2.781928 1.514966 14 H 4.813789 3.002869 3.382156 2.844052 2.172117 15 H 4.711558 2.595800 2.342038 2.849791 2.174936 16 C 5.762001 3.783413 3.930537 4.230956 2.478976 17 H 6.675165 4.665229 4.754559 4.937116 3.443503 18 H 5.819479 4.079490 4.474168 4.545653 2.592557 19 C 6.128297 4.146951 3.984166 4.866774 3.080135 20 H 5.327404 3.423041 3.132135 4.292122 2.648490 21 H 6.867423 4.801371 4.432654 5.431108 3.916440 22 C 6.978503 5.206808 5.168516 6.025776 4.018089 23 H 7.903571 6.070317 6.061519 6.783988 4.785710 24 H 6.577263 5.020036 5.199067 5.855841 3.741743 25 C 7.566535 5.913477 5.679036 6.859691 4.981927 26 H 7.608724 5.866297 5.427010 6.790243 5.128784 27 H 8.654564 6.997610 6.782133 7.918718 5.989903 28 C 7.206438 5.900596 5.732319 6.956771 5.140798 29 H 8.011853 6.767569 6.478896 7.844019 6.138657 30 H 7.544053 6.372685 6.382954 7.406751 5.474704 31 C 5.909624 4.813335 4.639622 5.919530 4.335129 32 C 5.608449 4.496964 4.030443 5.589555 4.399978 33 C 5.233882 4.556224 4.661307 5.644574 4.132735 34 C 4.473270 3.782391 3.334151 4.847055 4.132462 35 H 6.401872 5.147316 4.499038 6.183739 5.078779 36 C 4.079030 3.841223 3.958968 4.900096 3.897077 37 H 5.787322 5.242180 5.508861 6.274844 4.646116 38 C 3.145782 2.658833 2.586764 3.721946 3.105126 39 H 4.825798 4.396674 3.812073 5.369906 4.997843 40 H 4.205937 4.480918 4.701682 5.449628 4.673308 11 12 13 14 15 11 H 0.000000 12 H 1.804200 0.000000 13 C 2.172494 2.158315 0.000000 14 H 3.066693 2.352854 1.121470 0.000000 15 H 2.728824 3.061562 1.121910 1.806512 0.000000 16 C 2.527580 2.943563 1.511798 2.165550 2.162378 17 H 3.635202 3.805007 2.177763 2.403494 2.628950 18 H 2.498684 2.672264 2.153634 2.606879 3.078655 19 C 2.649945 3.835997 2.471523 3.431324 2.603137 20 H 2.078337 3.591741 2.469823 3.576543 2.410915 21 H 3.635042 4.745443 3.015615 3.865056 2.795568 22 C 3.286251 4.557391 3.726829 4.619307 4.063542 23 H 4.198478 5.212566 4.246815 4.968565 4.623769 24 H 2.908980 4.063071 3.793663 4.629665 4.370372 25 C 4.092835 5.659550 4.855014 5.860114 4.954045 26 H 4.348078 5.969109 4.859284 5.894259 4.700784 27 H 5.118169 6.592808 5.767369 6.706059 5.900165 28 C 4.078846 5.759070 5.448254 6.503263 5.605457 29 H 5.088677 6.816826 6.416095 7.495263 6.449515 30 H 4.387387 5.896862 5.879891 6.860184 6.224641 31 C 3.261028 5.011865 4.951384 6.032723 5.055597 32 C 3.510586 5.278886 4.944991 6.050565 4.753601 33 C 3.056275 4.567784 5.112100 6.094002 5.415872 34 C 3.427773 4.969761 4.975012 5.992069 4.761358 35 H 4.279736 6.045014 5.367500 6.478481 4.996941 36 C 3.045471 4.345944 5.113895 6.029040 5.316895 37 H 3.579562 4.860964 5.648402 6.552721 6.114112 38 C 2.538466 3.780810 4.259651 5.153461 4.264406 39 H 4.411720 5.850931 5.806689 6.787954 5.456117 40 H 3.918199 4.957792 6.003944 6.842295 6.250894 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805698 0.000000 19 C 1.511415 2.174376 2.167359 0.000000 20 H 2.161385 3.041426 2.758351 1.124747 0.000000 21 H 2.166101 2.342587 3.042671 1.121840 1.805967 22 C 2.508664 3.067410 2.539357 1.509076 2.143634 23 H 2.811173 2.976330 2.782745 2.152391 3.074704 24 H 2.696335 3.436989 2.278869 2.166507 2.552303 25 C 3.846779 4.413023 3.997006 2.498282 2.662230 26 H 4.021140 4.513114 4.455351 2.521852 2.531703 27 H 4.595155 4.981940 4.663029 3.348102 3.715324 28 C 4.694743 5.485868 4.663977 3.466323 3.204503 29 H 5.684305 6.415237 5.737982 4.346106 4.047855 30 H 5.025205 5.810334 4.742190 4.017169 3.907998 31 C 4.608509 5.578239 4.633608 3.529385 2.834466 32 C 4.896427 5.834220 5.199540 3.755029 2.807630 33 C 4.954117 6.021731 4.740345 4.236693 3.528121 34 C 5.337639 6.349997 5.625117 4.509421 3.417439 35 H 5.245670 6.052556 5.706880 3.941867 3.093029 36 C 5.382209 6.494299 5.277947 4.851460 3.933679 37 H 5.344268 6.381843 4.914257 4.757397 4.240392 38 C 4.851832 5.927106 4.994309 4.425168 3.381350 39 H 6.277139 7.250598 6.639252 5.426998 4.321454 40 H 6.340085 7.459964 6.147396 5.896754 4.998031 21 22 23 24 25 21 H 0.000000 22 C 2.169349 0.000000 23 H 2.467849 1.121560 0.000000 24 H 3.102421 1.122317 1.807347 0.000000 25 C 2.799075 1.513309 2.159976 2.168280 0.000000 26 H 2.438651 2.171506 2.771271 3.039295 1.122273 27 H 3.481787 2.147400 2.259349 2.763424 1.122458 28 C 4.013611 2.564306 3.406241 2.599863 1.523122 29 H 4.695455 3.488386 4.203328 3.673883 2.133733 30 H 4.702431 2.846088 3.524492 2.511425 2.166270 31 C 4.212977 3.168389 4.231016 3.027404 2.566123 32 C 4.203282 3.876381 4.950376 4.006095 3.228151 33 C 5.123296 3.898877 4.947438 3.363743 3.677563 34 C 5.042930 4.903390 6.014472 4.862195 4.550831 35 H 4.104943 4.116417 5.089027 4.504482 3.237719 36 C 5.706401 4.918625 6.012917 4.439940 4.826056 37 H 5.715575 4.155233 5.083587 3.400151 4.025482 38 C 5.161150 4.936231 6.032529 4.667072 5.006670 39 H 5.835872 5.883265 6.979714 5.910750 5.412588 40 H 6.775444 5.904217 6.977335 5.330020 5.794972 26 27 28 29 30 26 H 0.000000 27 H 1.802462 0.000000 28 C 2.169293 2.138382 0.000000 29 H 2.444217 2.397102 1.124790 0.000000 30 H 3.095437 2.438308 1.123948 1.797999 0.000000 31 C 2.857508 3.480174 1.483549 2.116912 2.144127 32 C 3.008858 4.214250 2.535471 2.809567 3.442707 33 C 4.149794 4.539070 2.535361 3.230406 2.637596 34 C 4.356604 5.591279 3.827130 4.181355 4.558657 35 H 2.684882 4.118961 2.832469 2.803855 3.894559 36 C 5.076089 5.798909 3.827267 4.426695 4.088651 37 H 4.718751 4.712548 2.832419 3.542539 2.478547 38 C 5.009620 6.092228 4.374140 5.012618 4.883463 39 H 5.083643 6.414054 4.672782 4.834701 5.449840 40 H 6.092421 6.713135 4.672702 5.184613 4.790085 31 32 33 34 35 31 C 0.000000 32 C 1.394773 0.000000 33 C 1.394669 2.325665 0.000000 34 C 2.420947 1.466167 2.577270 0.000000 35 H 2.181540 1.073848 3.335377 2.215317 0.000000 36 C 2.421053 2.577260 1.466408 1.931617 3.631813 37 H 2.181511 3.335459 1.073850 3.631870 4.287746 38 C 2.947399 2.536404 2.536198 1.454169 3.438371 39 H 3.332480 2.203786 3.510261 1.077094 2.594456 40 H 3.332404 3.510073 2.203971 2.712927 4.526782 36 37 38 39 40 36 C 0.000000 37 H 2.215480 0.000000 38 C 1.454000 3.437932 0.000000 39 H 2.712800 4.527126 2.198909 0.000000 40 H 1.077090 2.594705 2.198992 3.209488 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): 0.6364024 0.4964140 0.3155952 Leave Link 202 at Thu Nov 12 15:40:45 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 Thu Nov 12 15:40:45 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= 550.960973174 ECS= 6.490988444 EG= 0.741721319 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 558.193682937 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 645.6335344452 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 Thu Nov 12 15:40:46 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 Thu Nov 12 15:40:46 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:40:46 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 Thu Nov 12 15:40:46 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= 0.152330506027852 DIIS: error= 7.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.152330506027852 IErMin= 1 ErrMin= 7.30D-05 ErrMax= 7.30D-05 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 4.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.51D-05 MaxDP=1.68D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.152328773511613 Delta-E= -0.000001732516 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.152328773511613 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 4.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D+00 0.152D+01 Coeff: -0.522D+00 0.152D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.12D-04 DE=-1.73D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.152328380974723 Delta-E= -0.000000392537 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.152328380974723 IErMin= 3 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D+00-0.694D+00 0.149D+01 Coeff: 0.200D+00-0.694D+00 0.149D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=4.60D-05 DE=-3.93D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.152328350934567 Delta-E= -0.000000030040 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.152328350934567 IErMin= 4 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.232D+00-0.682D+00 0.151D+01 Coeff: -0.622D-01 0.232D+00-0.682D+00 0.151D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.23D-05 DE=-3.00D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.152328342378723 Delta-E= -0.000000008556 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.152328342378723 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 5.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.378D-01-0.473D-02-0.733D+00 0.171D+01 Coeff: -0.123D-01 0.378D-01-0.473D-02-0.733D+00 0.171D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.17D-05 DE=-8.56D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.152328336171649 Delta-E= -0.000000006207 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.152328336171649 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.480D-01 0.119D+00-0.135D+00-0.598D+00 0.165D+01 Coeff: 0.135D-01-0.480D-01 0.119D+00-0.135D+00-0.598D+00 0.165D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.71D-05 DE=-6.21D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.152328332098932 Delta-E= -0.000000004073 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.152328332098932 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 9.63D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-02-0.221D-01 0.600D-01-0.410D-01-0.208D+00-0.467D+00 Coeff-Com: 0.167D+01 Coeff: 0.620D-02-0.221D-01 0.600D-01-0.410D-01-0.208D+00-0.467D+00 Coeff: 0.167D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.84D-05 DE=-4.07D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.152328329288480 Delta-E= -0.000000002810 Rises=F Damp=F DIIS: error= 6.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.152328329288480 IErMin= 8 ErrMin= 6.87D-07 ErrMax= 6.87D-07 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 9.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.175D-02 0.174D-02-0.178D-01 0.823D-01-0.368D+00 Coeff-Com: -0.284D-01 0.133D+01 Coeff: -0.249D-03 0.175D-02 0.174D-02-0.178D-01 0.823D-01-0.368D+00 Coeff: -0.284D-01 0.133D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.91D-05 DE=-2.81D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.152328328134104 Delta-E= -0.000000001154 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.152328328134104 IErMin= 9 ErrMin= 3.81D-07 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03 0.910D-04-0.141D-03-0.878D-02 0.166D-01 0.102D-02 Coeff-Com: -0.323D+00-0.225D-01 0.134D+01 Coeff: 0.196D-03 0.910D-04-0.141D-03-0.878D-02 0.166D-01 0.102D-02 Coeff: -0.323D+00-0.225D-01 0.134D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=1.60D-05 DE=-1.15D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.152328327673558 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.152328327673558 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.676D-03-0.111D-04-0.241D-01 0.639D-01-0.143D-01 Coeff-Com: 0.380D-01-0.394D+00 0.213D+00 0.112D+01 Coeff: -0.111D-03 0.676D-03-0.111D-04-0.241D-01 0.639D-01-0.143D-01 Coeff: 0.380D-01-0.394D+00 0.213D+00 0.112D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=5.49D-06 DE=-4.61D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.152328327585792 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.152328327585792 IErMin=11 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-03 0.877D-03-0.996D-03-0.269D-02 0.437D-03 0.160D-01 Coeff-Com: -0.718D-02 0.237D-01-0.170D+00-0.113D+00 0.125D+01 Coeff: -0.315D-03 0.877D-03-0.996D-03-0.269D-02 0.437D-03 0.160D-01 Coeff: -0.718D-02 0.237D-01-0.170D+00-0.113D+00 0.125D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.68D-06 DE=-8.78D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.152328327574878 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.152328327574878 IErMin=12 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.708D-03 0.181D-02-0.538D-02 0.551D-02 0.441D-02 Coeff-Com: 0.608D-02-0.128D-01-0.504D-02-0.569D-01-0.312D-01 0.109D+01 Coeff: 0.193D-03-0.708D-03 0.181D-02-0.538D-02 0.551D-02 0.441D-02 Coeff: 0.608D-02-0.128D-01-0.504D-02-0.569D-01-0.312D-01 0.109D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.96D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.152328327574423 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.152328327574423 IErMin=13 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 2.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-04-0.184D-03 0.468D-03-0.703D-03-0.650D-03-0.254D-03 Coeff-Com: 0.135D-02 0.230D-02 0.513D-02 0.126D-01-0.388D-01-0.290D+00 Coeff-Com: 0.131D+01 Coeff: 0.555D-04-0.184D-03 0.468D-03-0.703D-03-0.650D-03-0.254D-03 Coeff: 0.135D-02 0.230D-02 0.513D-02 0.126D-01-0.388D-01-0.290D+00 Coeff: 0.131D+01 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=1.21D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.39D-09 MaxDP=1.21D-07 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.152328327574 A.U. after 14 cycles Convg = 0.8394D-08 -V/T = 1.0011 KE=-1.434834737545D+02 PE=-1.088437193065D+03 EE= 5.864394607023D+02 Leave Link 502 at Thu Nov 12 15:40:46 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 Thu Nov 12 15:40:46 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu Nov 12 15:40:47 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7980060728 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 Thu Nov 12 15:40:47 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 Thu Nov 12 15:40:47 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:40:47 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= -230.907627413753 Leave Link 401 at Thu Nov 12 15:40:48 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 Thu Nov 12 15:40:49 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 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.570300 ITN= 1 MaxIt= 64 E= -230.5702995154 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702977503 DE= 1.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702970580 DE= 6.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702966335 DE= 4.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702963896 DE= 2.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702962440 DE= 1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702961592 DE= 8.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702961092 DE= 5.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702960802 DE= 2.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702960633 DE= 1.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702960537 DE= 9.64D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5704330945 ( 1) 0.6383522 ( 4)-0.5859139 ( 3)-0.1853926 ( 2) 0.1689915 ( 6) 0.1634374 ( 20)-0.1337085 ( 13)-0.1246261 ( 9)-0.1139124 ( 31)-0.1058037 ( 47) 0.0991270 ( 64) 0.0810518 ( 24) 0.0703624 ( 5) 0.0700217 ( 37)-0.0664508 ( 22)-0.0658377 ( 36) 0.0638948 ( 17) 0.0560376 ( 58)-0.0540986 ( 30) 0.0521629 ( 21)-0.0519617 ( 137) 0.0515386 ( 7) 0.0507796 ( 69)-0.0501148 ( 101)-0.0492990 ( 113) 0.0486402 ( 43) 0.0475292 ( 71)-0.0449199 ( 70)-0.0435891 ( 41)-0.0409539 ( 73)-0.0388116 ( 106)-0.0376246 ( 23) 0.0375985 ( 76)-0.0346294 ( 67) 0.0317938 ( 19)-0.0316246 ( 57) 0.0298985 ( 78)-0.0290541 ( 45) 0.0290167 ( 105)-0.0280200 ( 26) 0.0268788 ( 42)-0.0268086 ( 33)-0.0262914 ( 48)-0.0257401 ( 62) 0.0251930 ( 99) 0.0236231 ( 38) 0.0230953 ( 84)-0.0223299 ( 60)-0.0220161 ( 32) 0.0213952 ( 107)-0.0212519 ( ( 2) EIGENVALUE -230.5702960482 ( 4) 0.6531754 ( 1) 0.5724896 ( 6)-0.1819677 ( 3)-0.1664183 ( 2) 0.1518293 ( 20) 0.1490335 ( 13)-0.1121870 ( 47)-0.1104058 ( 9)-0.1023399 ( 31)-0.0949923 ( 24)-0.0783937 ( 5)-0.0777280 ( 37) 0.0741012 ( 22) 0.0732953 ( 64) 0.0727002 ( 58) 0.0602829 ( 21) 0.0577832 ( 36) 0.0574909 ( 137)-0.0574533 ( 7)-0.0565411 ( 113)-0.0542274 ( 17) 0.0504336 ( 71) 0.0500910 ( 70) 0.0486051 ( 30) 0.0469689 ( 69)-0.0449623 ( 101)-0.0442092 ( 43) 0.0426396 ( 106) 0.0419258 ( 76) 0.0386052 ( 41)-0.0368546 ( 19) 0.0351995 ( 73)-0.0347939 ( 23) 0.0337794 ( 45)-0.0323136 ( 26)-0.0299082 ( 67) 0.0285293 ( 57) 0.0268662 ( 99)-0.0263298 ( 78)-0.0260776 ( 105)-0.0251413 ( 42)-0.0241457 ( 32)-0.0238032 ( 107) 0.0236883 ( 33)-0.0235691 ( 28)-0.0232873 ( 48)-0.0231398 ( 62) 0.0226039 ( 39) 0.0223354 ( 66) 0.0215484 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192744D+01 2 -0.611185D-02 0.135997D+01 3 -0.225127D-03 0.234404D+00 0.179227D+01 4 0.721809D-02 -0.101672D+01 -0.451754D-01 0.692033D+00 5 -0.466826D-01 -0.387938D-01 -0.316893D+00 -0.148607D+00 0.144500D+00 6 0.729208D-04 0.992282D-01 -0.740246D-02 0.353896D-02 0.232057D-02 6 6 0.837866D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192957D+01 2 0.611180D-02 0.145353D+01 3 0.225155D-03 -0.234404D+00 0.178252D+01 4 -0.721826D-02 0.101672D+01 0.451756D-01 0.607231D+00 5 0.466827D-01 0.387939D-01 0.316893D+00 0.148606D+00 0.145703D+00 6 -0.728452D-04 -0.992282D-01 0.740234D-02 -0.353898D-02 -0.232046D-02 6 6 0.814486D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192851D+01 2 -0.278689D-07 0.140675D+01 3 0.140565D-07 0.877037D-08 0.178739D+01 4 -0.811165D-07 0.231342D-06 0.900268D-07 0.649632D+00 5 0.297410D-07 0.298536D-07 -0.949756D-07 -0.449186D-07 0.145101D+00 6 0.377640D-07 0.129327D-07 -0.614236D-07 -0.998672D-08 0.534053D-07 6 6 0.826176D-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 Thu Nov 12 15:45:45 2009, MaxMem= 104857600 cpu: 295.6 (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 Thu Nov 12 15:45:45 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 Thu Nov 12 15:45:46 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= -0.0001370 Derivative Coupling 0.0007970061 0.0005798364 0.0003557750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001880725 0.0000578341 -0.0000350844 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002452686 0.0040770359 0.0095462928 0.0122538661 -0.0000052496 0.0002087368 0.0209990215 0.0046678084 0.0045486356 -0.0344188246 0.0262149934 0.0263490145 0.0030752558 0.0014220287 -0.0033981567 -0.0150407376 -0.0572619247 0.0017313066 0.0031740434 0.0028777361 -0.0049294313 0.0133803835 0.0222549023 -0.0524174235 -0.0054494694 0.0068825101 0.0105510795 0.0011722590 -0.0117675111 0.0074892550 Unscaled Gradient Difference -0.0022869644 0.0057242166 0.0011641806 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006430834 0.0018924855 0.0004018177 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0346517597 0.0950358869 0.0181588242 -0.0736430511 -0.0750621204 -0.0475750998 0.1029377120 -0.0272534823 0.0251574312 0.1223464344 -0.0445691897 0.0522090924 -0.0055834813 -0.0028482422 0.0173910359 -0.0697083226 -0.0648130807 -0.0827199727 0.0025409479 0.0065884812 -0.0146197976 -0.0395453818 0.0968190757 0.0327512977 0.0002338504 0.0040231817 -0.0092730106 -0.0019969005 0.0044627876 0.0069542011 Gradient of iOther State 0.0019121226 -0.0026052873 -0.0003351205 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001906968 -0.0009817983 -0.0002423199 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0191114147 -0.0483779761 -0.0017441854 0.0506502137 0.0409477333 0.0261415701 -0.0381552505 0.0188949962 -0.0098155259 -0.0961997645 0.0467920936 -0.0058986292 0.0056820565 0.0027745177 -0.0124088839 0.0251418129 -0.0136962527 0.0465821073 0.0013214573 -0.0011326535 0.0037566905 0.0330478547 -0.0337938503 -0.0627673864 -0.0047987029 0.0036942777 0.0141026580 0.0020960887 -0.0125158003 0.0026290253 Gradient of iVec State. -0.0003748418 0.0031189293 0.0008290601 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004523865 0.0009106872 0.0001594978 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0155403451 0.0466579108 0.0164146388 -0.0229928375 -0.0341143871 -0.0214335297 0.0647824615 -0.0083584860 0.0153419053 0.0261466699 0.0022229039 0.0463104632 0.0000985752 -0.0000737245 0.0049821519 -0.0445665098 -0.0785093334 -0.0361378654 0.0038624052 0.0054558277 -0.0108631071 -0.0064975271 0.0630252253 -0.0300160887 -0.0045648524 0.0077174594 0.0048296474 0.0000991883 -0.0080530127 0.0095832264 The angle between DerCp and UGrDif has cos= 0.075 and it is: 1.496 rad or : 85.69 degrees. The length**2 of DerCp is:0.0107 and GrDif is:0.0843 But the length of DerCp is:0.1034 and GrDif is:0.2903 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1034) and UGrDif(L=0.2903) is 85.69 degs Angle of Force (L=0.1643) and UGrDif(L=0.2903) is 32.50 degs Angle of Force (L=0.1643) and DerCp (L=0.1034) is 53.18 degs Projected Gradient of iVec State. -0.0000181559 0.0000207740 -0.0000047665 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000009703 0.0000010677 0.0000069344 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000021735 -0.0000254288 -0.0000149158 -0.0000201770 0.0000037455 0.0000092301 0.0000134375 0.0000292490 0.0000124223 0.0000250766 0.0000239042 0.0000136430 0.0000020012 0.0000026834 -0.0000108969 -0.0000028824 -0.0000059015 -0.0000269001 -0.0000111112 -0.0000033776 0.0000034864 0.0000137772 -0.0000387740 -0.0000024975 -0.0000033883 -0.0000061779 0.0000064450 0.0000026254 -0.0000017640 0.0000078154 Projected Ivec Gradient: RMS= 0.00001 MAX= 0.00004 Leave Link 1003 at Thu Nov 12 15:47:09 2009, MaxMem= 104857600 cpu: 82.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.078509333 RMS 0.015001605 Leave Link 716 at Thu Nov 12 15:47:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu Nov 12 15:47:10 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= 86.448168624 ECS= 2.211698493 EG= 0.230216267 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.890083384 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 120.1745052188 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 Thu Nov 12 15:47:12 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 Thu Nov 12 15:47:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 12 15:47:12 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 Thu Nov 12 15:47:12 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= 0.213589138933259 DIIS: error= 6.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213589138933259 IErMin= 1 ErrMin= 6.31D-05 ErrMax= 6.31D-05 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.18D-05 MaxDP=1.50D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213588282428106 Delta-E= -0.000000856505 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213588282428106 IErMin= 2 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D+00 0.155D+01 Coeff: -0.549D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.16D-04 DE=-8.57D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213588057643392 Delta-E= -0.000000224785 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213588057643392 IErMin= 3 ErrMin= 6.11D-06 ErrMax= 6.11D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00-0.886D+00 0.162D+01 Coeff: 0.269D+00-0.886D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=4.62D-05 DE=-2.25D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213588032992462 Delta-E= -0.000000024651 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213588032992462 IErMin= 4 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D+00 0.566D+00-0.123D+01 0.183D+01 Coeff: -0.166D+00 0.566D+00-0.123D+01 0.183D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=3.58D-05 DE=-2.47D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213588024850466 Delta-E= -0.000000008142 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213588024850466 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-01-0.203D+00 0.537D+00-0.137D+01 0.198D+01 Coeff: 0.566D-01-0.203D+00 0.537D+00-0.137D+01 0.198D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=3.19D-05 DE=-8.14D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213588019371869 Delta-E= -0.000000005479 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213588019371869 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.526D-01-0.224D+00 0.108D+01-0.304D+01 0.315D+01 Coeff: -0.138D-01 0.526D-01-0.224D+00 0.108D+01-0.304D+01 0.315D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=4.91D-05 DE=-5.48D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213588014104829 Delta-E= -0.000000005267 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213588014104829 IErMin= 7 ErrMin= 6.19D-07 ErrMax= 6.19D-07 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 9.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.383D-01-0.527D-01-0.610D-01 0.650D+00-0.142D+01 Coeff-Com: 0.186D+01 Coeff: -0.124D-01 0.383D-01-0.527D-01-0.610D-01 0.650D+00-0.142D+01 Coeff: 0.186D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=2.93D-05 DE=-5.27D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213588012806156 Delta-E= -0.000000001299 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213588012806156 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-02 0.217D-01-0.388D-01 0.414D-01 0.109D-01 0.131D+00 Coeff-Com: -0.758D+00 0.160D+01 Coeff: -0.688D-02 0.217D-01-0.388D-01 0.414D-01 0.109D-01 0.131D+00 Coeff: -0.758D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=9.02D-06 DE=-1.30D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213588012665596 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213588012665596 IErMin= 9 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 5.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.348D-02 0.769D-02-0.198D-01 0.435D-01-0.102D+00 Coeff-Com: 0.224D+00-0.582D+00 0.143D+01 Coeff: 0.106D-02-0.348D-02 0.769D-02-0.198D-01 0.435D-01-0.102D+00 Coeff: 0.224D+00-0.582D+00 0.143D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=2.63D-06 DE=-1.41D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213588012653020 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213588012653020 IErMin=10 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 7.82D-14 BMatP= 7.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-03 0.133D-02-0.224D-02 0.111D-02 0.160D-02 0.192D-01 Coeff-Com: -0.671D-01 0.155D+00-0.545D+00 0.144D+01 Coeff: -0.406D-03 0.133D-02-0.224D-02 0.111D-02 0.160D-02 0.192D-01 Coeff: -0.671D-01 0.155D+00-0.545D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=5.12D-07 DE=-1.26D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213588012652210 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213588012652210 IErMin=11 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 7.39D-15 BMatP= 7.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-04 0.240D-03-0.737D-03 0.233D-02-0.362D-02-0.410D-02 Coeff-Com: 0.198D-01-0.516D-01 0.207D+00-0.739D+00 0.157D+01 Coeff: -0.719D-04 0.240D-03-0.737D-03 0.233D-02-0.362D-02-0.410D-02 Coeff: 0.198D-01-0.516D-01 0.207D+00-0.739D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=1.42D-07 DE=-8.10D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213588012651869 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.51D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213588012651869 IErMin=12 ErrMin= 3.51D-09 ErrMax= 3.51D-09 EMaxC= 1.00D-01 BMatC= 6.29D-16 BMatP= 7.39D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-05 0.849D-05 0.974D-04-0.716D-03 0.132D-02 0.201D-02 Coeff-Com: -0.902D-02 0.234D-01-0.927D-01 0.331D+00-0.881D+00 0.163D+01 Coeff: -0.220D-05 0.849D-05 0.974D-04-0.716D-03 0.132D-02 0.201D-02 Coeff: -0.902D-02 0.234D-01-0.927D-01 0.331D+00-0.881D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=4.14D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.43D-09 MaxDP=4.14D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213588012652 A.U. after 13 cycles Convg = 0.6425D-08 -V/T = 1.0043 KE=-4.945144017482D+01 PE=-1.700163551109D+02 EE= 9.950687807962D+01 Leave Link 502 at Thu Nov 12 15:47:12 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 Thu Nov 12 15:47:12 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: 0.213588012652 ONIOM: gridpoint 2 method: high system: model energy: -230.570296048203 ONIOM: gridpoint 3 method: low system: real energy: 0.152328327574 ONIOM: extrapolated energy = -230.631555733281 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1034) and UGrDif(L=0.2911) is 85.65 degs Angle of Force (L=0.1647) and UGrDif(L=0.2911) is 32.42 degs Angle of Force (L=0.1647) and DerCp (L=0.1034) is 53.23 degs Conical Intersection: SCoef= 0.00094153 EDif= -0.00013705 (' Scaled Projected Gradient of iVec State. ') -0.0000146972 0.0000189055 -0.0000026660 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000002690 0.0000020527 0.0000052919 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000344595 0.0000641248 0.0000039566 -0.0000891547 -0.0000664077 -0.0000352362 0.0001093850 0.0000037204 0.0000358785 0.0001398453 -0.0000180728 0.0000621136 -0.0000032549 0.0000000039 0.0000053986 -0.0000678469 -0.0000657715 -0.0001042316 -0.0000087755 0.0000027446 -0.0000101167 -0.0000289526 0.0000586507 0.0000277399 -0.0000031027 -0.0000025025 -0.0000023513 0.0000007446 0.0000025517 0.0000142226 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu Nov 12 15:47:12 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 0.000014697 -0.000018906 0.000002666 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 -0.000000269 -0.000002053 -0.000005292 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000034459 -0.000064125 -0.000003957 32 6 0.000089155 0.000066408 0.000035236 33 6 -0.000109385 -0.000003720 -0.000035879 34 6 -0.000139845 0.000018073 -0.000062114 35 1 0.000003255 -0.000000004 -0.000005399 36 6 0.000067847 0.000065771 0.000104232 37 1 0.000008776 -0.000002745 0.000010117 38 6 0.000028953 -0.000058651 -0.000027740 39 1 0.000003103 0.000002503 0.000002351 40 1 -0.000000745 -0.000002552 -0.000014223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139845 RMS 0.000026114 Leave Link 716 at Thu Nov 12 15:47:12 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086899 RMS 0.000011263 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00317 0.00472 0.00521 0.00528 0.00540 Eigenvalues --- 0.00709 0.00882 0.01080 0.01207 0.01420 Eigenvalues --- 0.01772 0.01801 0.01908 0.02018 0.02330 Eigenvalues --- 0.02658 0.02707 0.03306 0.03470 0.03605 Eigenvalues --- 0.03710 0.03786 0.04121 0.04246 0.04537 Eigenvalues --- 0.04828 0.04844 0.04953 0.04967 0.04996 Eigenvalues --- 0.05023 0.05121 0.05240 0.05568 0.06210 Eigenvalues --- 0.06693 0.06857 0.07482 0.07926 0.07970 Eigenvalues --- 0.08211 0.08238 0.08359 0.08408 0.08420 Eigenvalues --- 0.08808 0.08918 0.09665 0.09941 0.10189 Eigenvalues --- 0.11916 0.11996 0.12040 0.12166 0.12261 Eigenvalues --- 0.12421 0.12769 0.12983 0.14153 0.14744 Eigenvalues --- 0.15487 0.16010 0.16064 0.16421 0.17960 Eigenvalues --- 0.20525 0.21070 0.21814 0.21888 0.21926 Eigenvalues --- 0.21962 0.24022 0.24657 0.27226 0.29767 Eigenvalues --- 0.29833 0.29902 0.30345 0.30379 0.30577 Eigenvalues --- 0.30643 0.30656 0.30763 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34934 0.35011 Eigenvalues --- 0.36487 0.36507 0.36535 0.37048 0.39920 Eigenvalues --- 0.42812 0.46540 0.51519 0.604441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 60.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014031 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12371 0.00000 0.00000 0.00000 0.00000 2.12371 R2 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 R3 2.88064 0.00000 0.00000 0.00001 0.00001 2.88064 R4 2.80766 -0.00001 0.00000 0.00000 0.00000 2.80766 R5 2.12093 0.00000 0.00000 0.00000 0.00000 2.12093 R6 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 R7 2.86804 0.00000 0.00000 0.00000 0.00000 2.86803 R8 2.12085 0.00000 0.00000 0.00000 0.00000 2.12085 R9 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 R10 2.85457 0.00000 0.00000 0.00000 0.00000 2.85457 R11 2.12526 0.00000 0.00000 0.00000 0.00000 2.12526 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.86287 0.00000 0.00000 0.00000 0.00000 2.86287 R14 2.11927 0.00000 0.00000 0.00000 0.00000 2.11927 R15 2.12010 0.00000 0.00000 0.00000 0.00000 2.12010 R16 2.85688 0.00000 0.00000 0.00000 0.00000 2.85689 R17 2.11931 0.00000 0.00000 0.00000 0.00000 2.11931 R18 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 R19 2.85616 0.00000 0.00000 0.00000 0.00000 2.85616 R20 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 R21 2.11997 0.00000 0.00000 0.00000 0.00000 2.11997 R22 2.85174 0.00000 0.00000 0.00001 0.00001 2.85175 R23 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 R24 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 R25 2.85974 0.00000 0.00000 0.00000 0.00000 2.85974 R26 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 R27 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 R28 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R29 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 R30 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 R31 2.80350 0.00000 0.00000 -0.00001 -0.00001 2.80349 R32 2.63574 -0.00005 0.00000 -0.00010 -0.00010 2.63564 R33 2.63554 0.00005 0.00000 0.00011 0.00011 2.63565 R34 2.77065 0.00009 0.00000 0.00020 0.00020 2.77085 R35 2.02928 0.00000 0.00000 0.00001 0.00001 2.02929 R36 2.77111 -0.00007 0.00000 -0.00016 -0.00016 2.77095 R37 2.02928 0.00000 0.00000 0.00001 0.00001 2.02929 R38 2.74798 -0.00007 0.00000 -0.00014 -0.00014 2.74785 R39 2.03541 0.00000 0.00000 -0.00001 -0.00001 2.03540 R40 2.74766 0.00007 0.00000 0.00019 0.00019 2.74785 R41 2.03540 -0.00001 0.00000 -0.00002 -0.00002 2.03539 A1 1.85064 0.00000 0.00000 0.00000 0.00000 1.85064 A2 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A3 2.11789 0.00000 0.00000 0.00000 0.00000 2.11789 A4 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A5 2.11210 0.00000 0.00000 0.00000 0.00000 2.11210 A6 1.56547 0.00000 0.00000 -0.00001 -0.00001 1.56546 A7 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A8 1.84498 0.00000 0.00000 0.00000 0.00000 1.84498 A9 2.02281 0.00000 0.00000 0.00000 0.00000 2.02281 A10 1.86089 0.00000 0.00000 0.00000 0.00000 1.86089 A11 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A12 1.86795 0.00000 0.00000 0.00000 0.00000 1.86795 A13 1.92496 0.00000 0.00000 -0.00001 -0.00001 1.92494 A14 1.88946 0.00000 0.00000 0.00002 0.00002 1.88947 A15 1.96664 0.00000 0.00000 -0.00001 -0.00001 1.96664 A16 1.87084 0.00000 0.00000 0.00000 0.00000 1.87084 A17 1.93239 0.00000 0.00000 -0.00001 -0.00001 1.93238 A18 1.87584 0.00000 0.00000 0.00001 0.00001 1.87585 A19 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A20 1.90694 0.00000 0.00000 0.00001 0.00001 1.90694 A21 1.96646 0.00000 0.00000 -0.00001 -0.00001 1.96645 A22 1.86505 0.00000 0.00000 0.00000 0.00000 1.86506 A23 1.91809 0.00000 0.00000 -0.00001 -0.00001 1.91809 A24 1.90181 0.00000 0.00000 0.00001 0.00001 1.90182 A25 1.92083 0.00000 0.00000 0.00000 0.00000 1.92084 A26 1.92422 0.00000 0.00000 -0.00001 -0.00001 1.92421 A27 1.91940 0.00000 0.00000 0.00001 0.00001 1.91940 A28 1.87224 0.00000 0.00000 0.00000 0.00000 1.87224 A29 1.91567 0.00000 0.00000 0.00000 0.00000 1.91567 A30 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A31 1.93232 0.00000 0.00000 -0.00001 -0.00001 1.93231 A32 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A33 1.91417 0.00000 0.00000 0.00002 0.00002 1.91419 A34 1.87111 0.00000 0.00000 0.00000 0.00000 1.87111 A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A36 1.91823 0.00000 0.00000 0.00000 0.00000 1.91823 A37 1.90716 0.00000 0.00000 0.00000 0.00000 1.90716 A38 1.91649 0.00000 0.00000 -0.00001 -0.00001 1.91649 A39 1.96018 0.00000 0.00000 0.00000 0.00000 1.96019 A40 1.86755 0.00000 0.00000 0.00000 0.00000 1.86755 A41 1.88613 0.00000 0.00000 0.00001 0.00001 1.88614 A42 1.92370 0.00000 0.00000 -0.00001 -0.00001 1.92369 A43 1.90101 0.00000 0.00000 0.00000 0.00000 1.90101 A44 1.91933 0.00000 0.00000 0.00000 0.00000 1.91934 A45 1.94605 0.00000 0.00000 0.00000 0.00000 1.94605 A46 1.87289 0.00000 0.00000 0.00000 0.00000 1.87289 A47 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A48 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A49 1.92115 0.00000 0.00000 -0.00001 -0.00001 1.92114 A50 1.88852 0.00000 0.00000 0.00000 0.00000 1.88852 A51 2.01130 0.00000 0.00000 0.00002 0.00002 2.01132 A52 1.86454 0.00000 0.00000 0.00000 0.00000 1.86454 A53 1.90656 0.00000 0.00000 -0.00001 -0.00001 1.90655 A54 1.86541 0.00000 0.00000 0.00000 0.00000 1.86541 A55 1.85714 0.00000 0.00000 -0.00001 -0.00001 1.85713 A56 1.90083 0.00000 0.00000 0.00002 0.00002 1.90085 A57 2.04514 0.00000 0.00000 -0.00003 -0.00003 2.04510 A58 1.85312 0.00000 0.00000 0.00001 0.00001 1.85313 A59 1.87990 0.00000 0.00000 0.00000 0.00000 1.87990 A60 1.91747 0.00000 0.00000 0.00002 0.00002 1.91749 A61 2.15495 0.00000 0.00000 0.00000 0.00000 2.15494 A62 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A63 1.97169 0.00000 0.00000 -0.00001 -0.00001 1.97168 A64 2.01726 0.00001 0.00000 0.00003 0.00003 2.01728 A65 2.15837 0.00000 0.00000 -0.00002 -0.00002 2.15835 A66 2.10558 0.00000 0.00000 0.00000 0.00000 2.10557 A67 2.01724 0.00000 0.00000 0.00004 0.00004 2.01729 A68 2.15849 -0.00001 0.00000 -0.00011 -0.00011 2.15838 A69 2.10548 0.00001 0.00000 0.00007 0.00007 2.10555 A70 2.10445 -0.00002 0.00000 -0.00019 -0.00019 2.10426 A71 2.08262 0.00001 0.00000 0.00007 0.00007 2.08269 A72 2.09225 0.00001 0.00000 0.00011 0.00011 2.09236 A73 2.10408 0.00000 0.00000 0.00004 0.00004 2.10412 A74 2.08258 0.00001 0.00000 0.00006 0.00006 2.08264 A75 2.09264 -0.00001 0.00000 -0.00009 -0.00009 2.09256 A76 2.09080 -0.00002 0.00000 -0.00029 -0.00029 2.09051 A77 2.09054 0.00002 0.00000 0.00005 0.00005 2.09058 A78 1.45286 0.00000 0.00000 0.00006 0.00006 1.45292 D1 3.04468 0.00000 0.00000 0.00006 0.00006 3.04475 D2 1.03994 0.00000 0.00000 0.00006 0.00006 1.04000 D3 -1.02547 0.00000 0.00000 0.00006 0.00006 -1.02541 D4 1.05043 0.00000 0.00000 0.00006 0.00006 1.05049 D5 -0.95431 0.00000 0.00000 0.00006 0.00006 -0.95426 D6 -3.01972 0.00000 0.00000 0.00005 0.00005 -3.01967 D7 -1.08867 0.00000 0.00000 0.00006 0.00006 -1.08861 D8 -3.09342 0.00000 0.00000 0.00006 0.00006 -3.09336 D9 1.12436 0.00000 0.00000 0.00006 0.00006 1.12442 D10 -0.78615 0.00000 0.00000 -0.00001 -0.00001 -0.78616 D11 -2.52921 0.00000 0.00000 0.00007 0.00007 -2.52914 D12 1.62302 0.00000 0.00000 0.00000 0.00000 1.62303 D13 -0.12004 0.00000 0.00000 0.00008 0.00008 -0.11995 D14 -2.73703 0.00000 0.00000 -0.00001 -0.00001 -2.73704 D15 1.80309 0.00000 0.00000 0.00007 0.00007 1.80317 D16 0.18451 0.00000 0.00000 0.00009 0.00009 0.18459 D17 2.22634 0.00000 0.00000 0.00009 0.00009 2.22642 D18 -1.98468 0.00000 0.00000 0.00011 0.00011 -1.98456 D19 2.39308 0.00000 0.00000 0.00008 0.00008 2.39316 D20 -1.84827 0.00000 0.00000 0.00008 0.00008 -1.84820 D21 0.22390 0.00000 0.00000 0.00010 0.00010 0.22400 D22 -1.86820 0.00000 0.00000 0.00008 0.00008 -1.86812 D23 0.17363 0.00000 0.00000 0.00008 0.00008 0.17372 D24 2.24580 0.00000 0.00000 0.00011 0.00011 2.24591 D25 0.93696 0.00000 0.00000 -0.00006 -0.00006 0.93689 D26 -1.09545 0.00000 0.00000 -0.00007 -0.00007 -1.09552 D27 3.07122 0.00000 0.00000 -0.00008 -0.00008 3.07113 D28 -1.22813 0.00000 0.00000 -0.00003 -0.00003 -1.22817 D29 3.02265 0.00000 0.00000 -0.00004 -0.00004 3.02261 D30 0.90613 0.00000 0.00000 -0.00005 -0.00005 0.90607 D31 3.01706 0.00000 0.00000 -0.00004 -0.00004 3.01702 D32 0.98465 0.00000 0.00000 -0.00004 -0.00004 0.98461 D33 -1.13187 0.00000 0.00000 -0.00006 -0.00006 -1.13192 D34 1.50450 0.00000 0.00000 0.00004 0.00004 1.50454 D35 -0.55737 0.00000 0.00000 0.00005 0.00005 -0.55732 D36 -2.66616 0.00000 0.00000 0.00005 0.00005 -2.66611 D37 -2.65311 0.00000 0.00000 0.00002 0.00002 -2.65308 D38 1.56821 0.00000 0.00000 0.00003 0.00003 1.56825 D39 -0.54058 0.00000 0.00000 0.00004 0.00004 -0.54055 D40 -0.61494 0.00000 0.00000 0.00003 0.00003 -0.61491 D41 -2.67680 0.00000 0.00000 0.00004 0.00004 -2.67676 D42 1.49759 0.00000 0.00000 0.00004 0.00004 1.49763 D43 -2.83149 0.00000 0.00000 0.00000 0.00000 -2.83149 D44 -0.77932 0.00000 0.00000 -0.00001 -0.00001 -0.77933 D45 1.31954 0.00000 0.00000 0.00000 0.00000 1.31954 D46 -0.71587 0.00000 0.00000 0.00001 0.00001 -0.71585 D47 1.33630 0.00000 0.00000 0.00000 0.00000 1.33630 D48 -2.84803 0.00000 0.00000 0.00001 0.00001 -2.84801 D49 1.33492 0.00000 0.00000 0.00001 0.00001 1.33493 D50 -2.89610 0.00000 0.00000 0.00000 0.00000 -2.89610 D51 -0.79724 0.00000 0.00000 0.00001 0.00001 -0.79723 D52 -0.40900 0.00000 0.00000 -0.00004 -0.00004 -0.40904 D53 1.63438 0.00000 0.00000 -0.00004 -0.00004 1.63434 D54 -2.50178 0.00000 0.00000 -0.00005 -0.00005 -2.50183 D55 -2.54365 0.00000 0.00000 -0.00003 -0.00003 -2.54368 D56 -0.50027 0.00000 0.00000 -0.00004 -0.00004 -0.50031 D57 1.64675 0.00000 0.00000 -0.00005 -0.00005 1.64670 D58 1.67827 0.00000 0.00000 -0.00002 -0.00002 1.67825 D59 -2.56154 0.00000 0.00000 -0.00003 -0.00003 -2.56157 D60 -0.41451 0.00000 0.00000 -0.00004 -0.00004 -0.41455 D61 -1.16784 0.00000 0.00000 0.00004 0.00004 -1.16780 D62 0.88003 0.00000 0.00000 0.00004 0.00004 0.88007 D63 3.01046 0.00000 0.00000 0.00004 0.00004 3.01051 D64 3.01038 0.00000 0.00000 0.00003 0.00003 3.01041 D65 -1.22493 0.00000 0.00000 0.00002 0.00002 -1.22490 D66 0.90550 0.00000 0.00000 0.00003 0.00003 0.90553 D67 0.97513 0.00000 0.00000 0.00003 0.00003 0.97516 D68 3.02300 0.00000 0.00000 0.00003 0.00003 3.02303 D69 -1.12975 0.00000 0.00000 0.00003 0.00003 -1.12972 D70 0.39413 0.00000 0.00000 0.00000 0.00000 0.39412 D71 2.42574 0.00000 0.00000 -0.00001 -0.00001 2.42573 D72 -1.77116 0.00000 0.00000 0.00001 0.00001 -1.77116 D73 -1.70768 0.00000 0.00000 0.00001 0.00001 -1.70767 D74 0.32393 0.00000 0.00000 0.00000 0.00000 0.32393 D75 2.41022 0.00000 0.00000 0.00001 0.00001 2.41023 D76 2.52606 0.00000 0.00000 0.00000 0.00000 2.52607 D77 -1.72551 0.00000 0.00000 0.00000 0.00000 -1.72551 D78 0.36077 0.00000 0.00000 0.00001 0.00001 0.36078 D79 -3.09168 0.00000 0.00000 -0.00009 -0.00009 -3.09176 D80 -1.10079 0.00000 0.00000 -0.00007 -0.00007 -1.10086 D81 1.08826 0.00000 0.00000 -0.00006 -0.00006 1.08820 D82 1.01858 0.00000 0.00000 -0.00008 -0.00008 1.01850 D83 3.00946 0.00000 0.00000 -0.00006 -0.00006 3.00940 D84 -1.08467 0.00000 0.00000 -0.00005 -0.00005 -1.08472 D85 -0.99269 0.00000 0.00000 -0.00007 -0.00007 -0.99276 D86 0.99820 0.00000 0.00000 -0.00006 -0.00006 0.99814 D87 -3.09594 0.00000 0.00000 -0.00005 -0.00005 -3.09598 D88 1.08865 0.00000 0.00000 -0.00014 -0.00014 1.08851 D89 -2.11867 0.00000 0.00000 -0.00016 -0.00016 -2.11883 D90 -1.00258 0.00000 0.00000 -0.00011 -0.00011 -1.00268 D91 2.07328 0.00000 0.00000 -0.00012 -0.00012 2.07316 D92 -3.01379 0.00000 0.00000 -0.00013 -0.00013 -3.01392 D93 0.06207 0.00000 0.00000 -0.00014 -0.00014 0.06193 D94 -3.07920 0.00000 0.00000 -0.00011 -0.00011 -3.07931 D95 0.12970 0.00000 0.00000 -0.00013 -0.00013 0.12957 D96 0.12194 0.00000 0.00000 -0.00010 -0.00010 0.12184 D97 -2.95234 0.00000 0.00000 -0.00011 -0.00011 -2.95246 D98 3.07961 0.00000 0.00000 -0.00016 -0.00016 3.07945 D99 -0.12920 0.00000 0.00000 0.00000 0.00000 -0.12920 D100 -0.12153 0.00000 0.00000 -0.00017 -0.00017 -0.12170 D101 2.95284 0.00000 0.00000 -0.00001 -0.00001 2.95283 D102 0.72947 0.00001 0.00000 0.00030 0.00030 0.72977 D103 -2.50645 0.00001 0.00000 0.00010 0.00010 -2.50635 D104 -2.47723 0.00001 0.00000 0.00032 0.00032 -2.47692 D105 0.57003 0.00001 0.00000 0.00011 0.00011 0.57015 D106 -0.73046 0.00001 0.00000 0.00041 0.00041 -0.73006 D107 2.50579 0.00001 0.00000 0.00025 0.00025 2.50604 D108 2.47615 0.00001 0.00000 0.00026 0.00026 2.47640 D109 -0.57079 0.00001 0.00000 0.00010 0.00010 -0.57069 D110 2.92985 -0.00001 0.00000 -0.00016 -0.00016 2.92970 D111 -1.24914 0.00001 0.00000 -0.00012 -0.00012 -1.24926 D112 -0.11689 0.00000 0.00000 0.00005 0.00005 -0.11684 D113 1.98730 0.00001 0.00000 0.00008 0.00008 1.98739 D114 -2.92929 -0.00001 0.00000 -0.00040 -0.00040 -2.92969 D115 1.24945 0.00001 0.00000 -0.00011 -0.00011 1.24934 D116 0.11710 -0.00001 0.00000 -0.00024 -0.00024 0.11687 D117 -1.98734 0.00002 0.00000 0.00005 0.00005 -1.98729 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.365515D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1238 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1248 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5244 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4857 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1223 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1225 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5177 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1223 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1217 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5106 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1246 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1218 -DE/DX = 0.0 ! ! R13 R(10,13) 1.515 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1215 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1219 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5118 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1215 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1218 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5114 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1247 -DE/DX = 0.0 ! ! R21 R(19,21) 1.1218 -DE/DX = 0.0 ! ! R22 R(19,22) 1.5091 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1216 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1223 -DE/DX = 0.0 ! ! R25 R(22,25) 1.5133 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1223 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1225 -DE/DX = 0.0 ! ! R28 R(25,28) 1.5231 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1248 -DE/DX = 0.0 ! ! R30 R(28,30) 1.1239 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4835 -DE/DX = 0.0 ! ! R32 R(31,32) 1.3948 -DE/DX = 0.0 ! ! R33 R(31,33) 1.3947 -DE/DX = 0.0 ! ! R34 R(32,34) 1.4662 -DE/DX = 0.0001 ! ! R35 R(32,35) 1.0738 -DE/DX = 0.0 ! ! R36 R(33,36) 1.4664 -DE/DX = -0.0001 ! ! R37 R(33,37) 1.0739 -DE/DX = 0.0 ! ! R38 R(34,38) 1.4542 -DE/DX = -0.0001 ! ! R39 R(34,39) 1.0771 -DE/DX = 0.0 ! ! R40 R(36,38) 1.454 -DE/DX = 0.0001 ! ! R41 R(36,40) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6397 -DE/DX = 0.0 ! ! A3 A(2,1,38) 121.346 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3672 -DE/DX = 0.0 ! ! A5 A(3,1,38) 121.0145 -DE/DX = 0.0 ! ! A6 A(4,1,38) 89.6949 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2468 -DE/DX = 0.0 ! ! A8 A(1,4,6) 105.7097 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.8986 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.621 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.7556 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.0257 -DE/DX = 0.0 ! ! A13 A(4,7,8) 110.292 -DE/DX = 0.0 ! ! A14 A(4,7,9) 108.2579 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.6804 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1914 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.718 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4777 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.0178 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.2595 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.6698 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.8597 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.8987 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.9658 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.0556 -DE/DX = 0.0 ! ! A26 A(10,13,15) 110.2497 -DE/DX = 0.0 ! ! A27 A(10,13,16) 109.9733 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.2714 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.7599 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.4879 -DE/DX = 0.0 ! ! A31 A(13,16,17) 110.7139 -DE/DX = 0.0 ! ! A32 A(13,16,18) 108.8188 -DE/DX = 0.0 ! ! A33 A(13,16,19) 109.6737 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.2067 -DE/DX = 0.0 ! ! A35 A(17,16,19) 110.4741 -DE/DX = 0.0 ! ! A36 A(18,16,19) 109.9065 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.272 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.807 -DE/DX = 0.0 ! ! A39 A(16,19,22) 112.3102 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.0027 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.0673 -DE/DX = 0.0 ! ! A42 A(21,19,22) 110.2198 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.9198 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.9696 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.5006 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.3088 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.2205 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.8198 -DE/DX = 0.0 ! ! A49 A(22,25,26) 110.0737 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.2041 -DE/DX = 0.0 ! ! A51 A(22,25,28) 115.2393 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.8302 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.2379 -DE/DX = 0.0 ! ! A54 A(27,25,28) 106.8803 -DE/DX = 0.0 ! ! A55 A(25,28,29) 106.4061 -DE/DX = 0.0 ! ! A56 A(25,28,30) 108.9094 -DE/DX = 0.0 ! ! A57 A(25,28,31) 117.1776 -DE/DX = 0.0 ! ! A58 A(29,28,30) 106.176 -DE/DX = 0.0 ! ! A59 A(29,28,31) 107.7104 -DE/DX = 0.0 ! ! A60 A(30,28,31) 109.8632 -DE/DX = 0.0 ! ! A61 A(28,31,32) 123.4693 -DE/DX = 0.0 ! ! A62 A(28,31,33) 123.4677 -DE/DX = 0.0 ! ! A63 A(32,31,33) 112.9694 -DE/DX = 0.0 ! ! A64 A(31,32,34) 115.5804 -DE/DX = 0.0 ! ! A65 A(31,32,35) 123.6657 -DE/DX = 0.0 ! ! A66 A(34,32,35) 120.6406 -DE/DX = 0.0 ! ! A67 A(31,33,36) 115.5795 -DE/DX = 0.0 ! ! A68 A(31,33,37) 123.6723 -DE/DX = 0.0 ! ! A69 A(36,33,37) 120.6352 -DE/DX = 0.0 ! ! A70 A(32,34,38) 120.5764 -DE/DX = 0.0 ! ! A71 A(32,34,39) 119.3255 -DE/DX = 0.0 ! ! A72 A(38,34,39) 119.8773 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.5551 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.3229 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.8996 -DE/DX = 0.0 ! ! A76 A(1,38,34) 119.7938 -DE/DX = 0.0 ! ! A77 A(1,38,36) 119.7789 -DE/DX = 0.0 ! ! A78 A(34,38,36) 83.2426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 174.4475 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.5841 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.755 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.1854 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -54.678 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -173.0171 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -62.3764 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) -177.2399 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 64.421 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) -45.043 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -144.9129 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 92.9923 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -6.8776 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -156.8204 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 103.3097 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 10.5715 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 127.5598 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -113.7136 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 137.1134 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -105.8982 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 12.8284 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -107.0399 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 9.9484 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 128.675 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 53.6836 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -62.7647 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 175.9677 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -70.3668 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 173.185 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 51.9173 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 172.8648 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 56.4165 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -64.8511 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 86.2014 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -31.9347 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -152.7599 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -152.0119 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 89.8521 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -30.9731 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -35.2333 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -153.3693 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 85.8055 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -162.2323 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -44.6518 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 75.604 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -41.0162 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 76.5643 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -163.1799 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 76.4853 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -165.9342 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -45.6784 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -23.4338 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 93.643 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -143.3414 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -145.7404 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -28.6636 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 94.352 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 96.1578 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -146.7654 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -23.7498 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -66.9123 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 50.4222 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 172.4867 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 172.4822 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -70.1833 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 51.8813 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 55.8709 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 173.2053 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -64.7301 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 22.5817 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 138.9846 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -101.4802 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -97.8429 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 18.56 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 138.0953 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 144.7327 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -98.8645 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 20.6708 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) -177.1399 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -63.0706 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 62.3529 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 58.3602 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 172.4296 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -62.1469 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -56.8769 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 57.1924 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) -177.3841 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 62.3751 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -121.391 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -57.4434 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 118.7905 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -172.6774 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 3.5565 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) -176.4252 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) 7.4314 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) 6.9867 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) -169.1568 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 176.4486 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -7.4028 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -6.9632 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 169.1854 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) 41.7955 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) -143.609 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) -141.9349 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) 32.6605 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) -41.8523 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) 143.5713 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) 141.8727 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) -32.7037 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) 167.8683 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) -71.5703 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) -6.6974 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) 113.864 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -167.8357 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 71.5884 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 6.7095 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -113.8664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 39 0.822 Angstoms. Leave Link 103 at Thu Nov 12 15:47:15 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 -0.476473 1.444409 1.590165 2 1 0 -0.600210 0.483758 1.020241 3 1 0 -1.497485 1.706630 1.982442 4 6 0 -0.068786 2.541373 0.613356 5 1 0 -0.035810 3.534129 1.135862 6 1 0 -0.899298 2.602128 -0.139345 7 6 0 1.214423 2.297458 -0.159490 8 1 0 1.559889 1.239292 -0.016271 9 1 0 0.997379 2.430367 -1.251914 10 6 0 2.309342 3.271350 0.207284 11 1 0 2.457295 3.253631 1.322007 12 1 0 1.985011 4.311118 -0.061397 13 6 0 3.618816 2.967999 -0.491557 14 1 0 3.638207 3.456355 -1.500927 15 1 0 3.725379 1.863042 -0.654026 16 6 0 4.776773 3.469326 0.341112 17 1 0 5.706697 3.550131 -0.280542 18 1 0 4.535629 4.499858 0.713018 19 6 0 5.002204 2.539599 1.511224 20 1 0 4.050076 1.982996 1.731911 21 1 0 5.776064 1.772690 1.243796 22 6 0 5.411770 3.280132 2.760695 23 1 0 6.427821 3.727616 2.601647 24 1 0 4.700832 4.126537 2.955023 25 6 0 5.454936 2.360302 3.961591 26 1 0 5.581311 1.296378 3.627537 27 1 0 6.361960 2.619913 4.569721 28 6 0 4.254973 2.454081 4.894969 29 1 0 4.463972 1.756459 5.752172 30 1 0 4.215567 3.487625 5.334848 31 6 0 2.929819 2.094476 4.333216 32 6 0 2.618210 0.823556 3.850457 33 6 0 1.844262 2.969537 4.302660 34 6 0 1.284223 0.680490 3.259138 35 1 0 3.267109 -0.026345 3.949193 36 6 0 0.641024 2.462650 3.635100 37 1 0 1.840243 3.930231 4.782458 38 6 0 0.744578 1.715600 2.391996 39 1 0 0.740121 -0.238202 3.400875 40 1 0 -0.328318 2.722978 4.025902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123821 0.000000 3 H 1.124769 1.796204 0.000000 4 C 1.524367 2.163734 2.147643 0.000000 5 H 2.183461 3.104300 2.488562 1.122348 0.000000 6 H 2.123746 2.433430 2.379438 1.122497 1.800108 7 C 2.578394 2.823857 3.505909 1.517699 2.184119 8 H 2.601822 2.512214 3.682498 2.178170 3.023234 9 H 3.349891 3.391794 4.148397 2.151340 2.826172 10 C 3.607054 4.110604 4.482350 2.520566 2.535952 11 H 3.457193 4.136616 4.297635 2.718562 2.515731 12 H 4.123661 4.743627 4.805040 2.793809 2.474037 13 C 4.840071 5.124175 5.821362 3.873145 4.040457 14 H 5.525700 5.758194 6.447536 4.364537 4.522953 15 H 4.781966 4.839041 5.852669 4.057348 4.488070 16 C 5.766890 6.187632 6.720668 4.941119 4.878195 17 H 6.794498 7.132444 7.773019 5.930670 5.914630 18 H 5.935177 6.526890 6.768457 5.004621 4.691427 19 C 5.587627 5.987871 6.569767 5.149866 5.148940 20 H 4.560682 4.937546 5.560088 4.304414 4.410868 21 H 6.270722 6.509086 7.311256 5.928794 6.073895 22 C 6.277852 6.855129 7.128772 5.932396 5.690406 23 H 7.342030 7.900423 8.202333 6.896838 6.630572 24 H 5.988417 6.716715 6.724655 5.544854 5.108432 25 C 6.453227 6.988402 7.258132 6.461809 6.285771 26 H 6.392929 6.757925 7.279010 6.523718 6.539727 27 H 7.551406 8.101468 8.324600 7.550728 7.318377 28 C 5.858989 6.516786 6.490938 6.085617 5.805878 29 H 6.467432 7.046764 7.053532 6.897059 6.687187 30 H 6.341342 7.129569 6.859266 6.445429 5.975605 31 C 4.421509 5.102090 5.027681 4.798824 4.592454 32 C 3.882196 4.299281 4.605241 4.544191 4.664767 33 C 3.881940 4.788404 4.259767 4.177804 3.725862 34 C 2.543442 2.932994 3.228129 3.506235 3.793949 35 H 4.662889 4.878025 5.438075 5.371143 5.612582 36 C 2.543104 3.506303 2.806433 3.104991 2.802207 37 H 4.662320 5.655817 4.891310 4.791110 4.119968 38 C 1.485747 2.282017 2.279180 2.122975 2.343912 39 H 2.754987 2.825798 3.286519 4.018785 4.467979 40 H 2.754906 3.757929 2.564302 3.427217 3.015934 6 7 8 9 10 6 H 0.000000 7 C 2.135661 0.000000 8 H 2.814262 1.122307 0.000000 9 H 2.205606 1.121679 1.806070 0.000000 10 C 3.295965 1.510575 2.177365 2.134891 0.000000 11 H 3.718430 2.157273 2.579512 3.071512 1.124638 12 H 3.353500 2.158299 3.101432 2.435153 1.121828 13 C 4.546567 2.518134 2.730111 2.781928 1.514966 14 H 4.813789 3.002869 3.382156 2.844052 2.172117 15 H 4.711558 2.595800 2.342038 2.849791 2.174936 16 C 5.762001 3.783413 3.930537 4.230956 2.478976 17 H 6.675165 4.665229 4.754559 4.937116 3.443503 18 H 5.819479 4.079490 4.474168 4.545653 2.592557 19 C 6.128297 4.146951 3.984166 4.866774 3.080135 20 H 5.327404 3.423041 3.132135 4.292122 2.648490 21 H 6.867423 4.801371 4.432654 5.431108 3.916440 22 C 6.978503 5.206808 5.168516 6.025776 4.018089 23 H 7.903571 6.070317 6.061519 6.783988 4.785710 24 H 6.577263 5.020036 5.199067 5.855841 3.741743 25 C 7.566535 5.913477 5.679036 6.859691 4.981927 26 H 7.608724 5.866297 5.427010 6.790243 5.128784 27 H 8.654564 6.997610 6.782133 7.918718 5.989903 28 C 7.206438 5.900596 5.732319 6.956771 5.140798 29 H 8.011853 6.767569 6.478896 7.844019 6.138657 30 H 7.544053 6.372685 6.382954 7.406751 5.474704 31 C 5.909624 4.813335 4.639622 5.919530 4.335129 32 C 5.608449 4.496964 4.030443 5.589555 4.399978 33 C 5.233882 4.556224 4.661307 5.644574 4.132735 34 C 4.473270 3.782391 3.334151 4.847055 4.132462 35 H 6.401872 5.147316 4.499038 6.183739 5.078779 36 C 4.079030 3.841223 3.958968 4.900096 3.897077 37 H 5.787322 5.242180 5.508861 6.274844 4.646116 38 C 3.145782 2.658833 2.586764 3.721946 3.105126 39 H 4.825798 4.396674 3.812073 5.369906 4.997843 40 H 4.205937 4.480918 4.701682 5.449628 4.673308 11 12 13 14 15 11 H 0.000000 12 H 1.804200 0.000000 13 C 2.172494 2.158315 0.000000 14 H 3.066693 2.352854 1.121470 0.000000 15 H 2.728824 3.061562 1.121910 1.806512 0.000000 16 C 2.527580 2.943563 1.511798 2.165550 2.162378 17 H 3.635202 3.805007 2.177763 2.403494 2.628950 18 H 2.498684 2.672264 2.153634 2.606879 3.078655 19 C 2.649945 3.835997 2.471523 3.431324 2.603137 20 H 2.078337 3.591741 2.469823 3.576543 2.410915 21 H 3.635042 4.745443 3.015615 3.865056 2.795568 22 C 3.286251 4.557391 3.726829 4.619307 4.063542 23 H 4.198478 5.212566 4.246815 4.968565 4.623769 24 H 2.908980 4.063071 3.793663 4.629665 4.370372 25 C 4.092835 5.659550 4.855014 5.860114 4.954045 26 H 4.348078 5.969109 4.859284 5.894259 4.700784 27 H 5.118169 6.592808 5.767369 6.706059 5.900165 28 C 4.078846 5.759070 5.448254 6.503263 5.605457 29 H 5.088677 6.816826 6.416095 7.495263 6.449515 30 H 4.387387 5.896862 5.879891 6.860184 6.224641 31 C 3.261028 5.011865 4.951384 6.032723 5.055597 32 C 3.510586 5.278886 4.944991 6.050565 4.753601 33 C 3.056275 4.567784 5.112100 6.094002 5.415872 34 C 3.427773 4.969761 4.975012 5.992069 4.761358 35 H 4.279736 6.045014 5.367500 6.478481 4.996941 36 C 3.045471 4.345944 5.113895 6.029040 5.316895 37 H 3.579562 4.860964 5.648402 6.552721 6.114112 38 C 2.538466 3.780810 4.259651 5.153461 4.264406 39 H 4.411720 5.850931 5.806689 6.787954 5.456117 40 H 3.918199 4.957792 6.003944 6.842295 6.250894 16 17 18 19 20 16 C 0.000000 17 H 1.121491 0.000000 18 H 1.121812 1.805698 0.000000 19 C 1.511415 2.174376 2.167359 0.000000 20 H 2.161385 3.041426 2.758351 1.124747 0.000000 21 H 2.166101 2.342587 3.042671 1.121840 1.805967 22 C 2.508664 3.067410 2.539357 1.509076 2.143634 23 H 2.811173 2.976330 2.782745 2.152391 3.074704 24 H 2.696335 3.436989 2.278869 2.166507 2.552303 25 C 3.846779 4.413023 3.997006 2.498282 2.662230 26 H 4.021140 4.513114 4.455351 2.521852 2.531703 27 H 4.595155 4.981940 4.663029 3.348102 3.715324 28 C 4.694743 5.485868 4.663977 3.466323 3.204503 29 H 5.684305 6.415237 5.737982 4.346106 4.047855 30 H 5.025205 5.810334 4.742190 4.017169 3.907998 31 C 4.608509 5.578239 4.633608 3.529385 2.834466 32 C 4.896427 5.834220 5.199540 3.755029 2.807630 33 C 4.954117 6.021731 4.740345 4.236693 3.528121 34 C 5.337639 6.349997 5.625117 4.509421 3.417439 35 H 5.245670 6.052556 5.706880 3.941867 3.093029 36 C 5.382209 6.494299 5.277947 4.851460 3.933679 37 H 5.344268 6.381843 4.914257 4.757397 4.240392 38 C 4.851832 5.927106 4.994309 4.425168 3.381350 39 H 6.277139 7.250598 6.639252 5.426998 4.321454 40 H 6.340085 7.459964 6.147396 5.896754 4.998031 21 22 23 24 25 21 H 0.000000 22 C 2.169349 0.000000 23 H 2.467849 1.121560 0.000000 24 H 3.102421 1.122317 1.807347 0.000000 25 C 2.799075 1.513309 2.159976 2.168280 0.000000 26 H 2.438651 2.171506 2.771271 3.039295 1.122273 27 H 3.481787 2.147400 2.259349 2.763424 1.122458 28 C 4.013611 2.564306 3.406241 2.599863 1.523122 29 H 4.695455 3.488386 4.203328 3.673883 2.133733 30 H 4.702431 2.846088 3.524492 2.511425 2.166270 31 C 4.212977 3.168389 4.231016 3.027404 2.566123 32 C 4.203282 3.876381 4.950376 4.006095 3.228151 33 C 5.123296 3.898877 4.947438 3.363743 3.677563 34 C 5.042930 4.903390 6.014472 4.862195 4.550831 35 H 4.104943 4.116417 5.089027 4.504482 3.237719 36 C 5.706401 4.918625 6.012917 4.439940 4.826056 37 H 5.715575 4.155233 5.083587 3.400151 4.025482 38 C 5.161150 4.936231 6.032529 4.667072 5.006670 39 H 5.835872 5.883265 6.979714 5.910750 5.412588 40 H 6.775444 5.904217 6.977335 5.330020 5.794972 26 27 28 29 30 26 H 0.000000 27 H 1.802462 0.000000 28 C 2.169293 2.138382 0.000000 29 H 2.444217 2.397102 1.124790 0.000000 30 H 3.095437 2.438308 1.123948 1.797999 0.000000 31 C 2.857508 3.480174 1.483549 2.116912 2.144127 32 C 3.008858 4.214250 2.535471 2.809567 3.442707 33 C 4.149794 4.539070 2.535361 3.230406 2.637596 34 C 4.356604 5.591279 3.827130 4.181355 4.558657 35 H 2.684882 4.118961 2.832469 2.803855 3.894559 36 C 5.076089 5.798909 3.827267 4.426695 4.088651 37 H 4.718751 4.712548 2.832419 3.542539 2.478547 38 C 5.009620 6.092228 4.374140 5.012618 4.883463 39 H 5.083643 6.414054 4.672782 4.834701 5.449840 40 H 6.092421 6.713135 4.672702 5.184613 4.790085 31 32 33 34 35 31 C 0.000000 32 C 1.394773 0.000000 33 C 1.394669 2.325665 0.000000 34 C 2.420947 1.466167 2.577270 0.000000 35 H 2.181540 1.073848 3.335377 2.215317 0.000000 36 C 2.421053 2.577260 1.466408 1.931617 3.631813 37 H 2.181511 3.335459 1.073850 3.631870 4.287746 38 C 2.947399 2.536404 2.536198 1.454169 3.438371 39 H 3.332480 2.203786 3.510261 1.077094 2.594456 40 H 3.332404 3.510073 2.203971 2.712927 4.526782 36 37 38 39 40 36 C 0.000000 37 H 2.215480 0.000000 38 C 1.454000 3.437932 0.000000 39 H 2.712800 4.527126 2.198909 0.000000 40 H 1.077090 2.594705 2.198992 3.209488 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): 0.6364024 0.4964140 0.3155952 Leave Link 202 at Thu Nov 12 15:47:15 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-CX1-1-4-9\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09\ 12-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,-0.47647 31263,1.4444088735,1.5901645416\H,-0.6002104707,0.4837582041,1.0202411 212\H,-1.4974846806,1.7066302214,1.9824418479\C,-0.0687860537,2.541372 9521,0.6133556354\H,-0.0358104192,3.5341288089,1.1358620059\H,-0.89929 82363,2.602127934,-0.1393450576\C,1.2144232801,2.2974583196,-0.1594902 469\H,1.5598885715,1.2392923093,-0.0162712329\H,0.9973791837,2.4303668 813,-1.2519144399\C,2.3093420261,3.2713502324,0.2072837316\H,2.4572947 752,3.2536305105,1.3220067857\H,1.9850108476,4.311118023,-0.0613972866 \C,3.6188158452,2.9679991981,-0.4915571862\H,3.6382072044,3.4563550279 ,-1.5009265758\H,3.725378668,1.8630421886,-0.654025971\C,4.776773224,3 .4693259635,0.3411119648\H,5.7066971813,3.5501306078,-0.2805423396\H,4 .5356286527,4.4998583773,0.7130182408\C,5.0022044507,2.5395987275,1.51 12241875\H,4.050076336,1.9829962513,1.731910713\H,5.7760638879,1.77269 04015,1.2437960303\C,5.4117697541,3.2801324691,2.7606947858\H,6.427820 7121,3.7276156431,2.6016474913\H,4.7008319793,4.1265367637,2.955022695 5\C,5.4549363213,2.3603018349,3.9615912392\H,5.5813110079,1.296378282, 3.6275366063\H,6.3619595206,2.619913492,4.5697212244\C,4.2549733357,2. 4540812349,4.8949691116\H,4.4639719791,1.7564591073,5.7521717732\H,4.2 155668139,3.4876251322,5.334847601\C,2.9298188104,2.0944755416,4.33321 62233\C,2.6182095888,0.8235561342,3.8504573241\C,1.8442616051,2.969537 0894,4.3026604584\C,1.2842229279,0.6804898683,3.2591383612\H,3.2671089 037,-0.0263445325,3.9491932108\C,0.6410244066,2.4626495006,3.635100341 3\H,1.8402429991,3.9302309311,4.7824581276\C,0.7445782098,1.7156004327 ,2.391995802\H,0.7401212535,-0.2382021542,3.4008752135\H,-0.3283180967 ,2.7229784662,4.0259024706\\Version=EM64L-GDVRevH.01\HF=0.213588\RMSD= 6.425e-09\RMSF=2.611e-05\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 2 hours 40 minutes 41.3 seconds. File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 270 Scr= 1 Normal termination of Gaussian DV at Thu Nov 12 15:47:17 2009.